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 1ud4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGLNGTMMQY YEWHLENDGQ HWNRLHDDAA ALSDAGITAI WIPPAYKGNS DATA SEQUENCE QADVGYGAYD LYDLGEFNQK GTVRTKYGTK AQLERAIGSL KSNDINVYGD DATA SEQUENCE VVMNHKMGAD FTEAVQAVQV NPTNRWQDIS GAYTIDAWTG FDFSGRNNAY DATA SEQUENCE SDFKWRWFHF NGVDWDQRYQ ENHIFRFANT NWNWRVDEEN GNYDYLLGSN DATA SEQUENCE IDFSHPEVQD ELKDWGSWFT DELDLDGYRL DAIKHIPFWY TSDWVRHQRN DATA SEQUENCE EADQDLFVVG EYWKDDVGAL EFYLDEMNWE MSLFDVPLNY NFYRASQQGG DATA SEQUENCE SYDMRNILRG SLVEAHPMHA VTFVDNHDTQ PGESLESWVA DWFKPLAYAT DATA SEQUENCE ILTREGGYPN VFYGDYYGIP NDNISAKKDM IDELLDARQN YAYGTQHDYF DATA SEQUENCE DHWDVVGWTR EGSSSRPNSG LATIMSNGPG GSKWMYVGRQ NAGQTWTDLT DATA SEQUENCE GNNGASVTIN GDGWGEFFTN GGSVSVYVNQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.279 176.300 -0.036 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 2 G N 1.069 109.863 108.800 -0.011 0.000 2.205 2 G HA2 -0.301 3.659 3.960 0.000 0.000 0.261 2 G HA3 -0.301 3.659 3.960 0.000 0.000 0.261 2 G C 0.302 175.276 174.900 0.124 0.000 0.980 2 G CA 0.409 45.526 45.100 0.029 0.000 0.632 2 G HN 0.482 nan 8.290 nan 0.000 0.533 3 L N 1.934 123.204 121.223 0.078 0.000 2.525 3 L HA 0.376 4.716 4.340 0.000 0.000 0.278 3 L C 0.418 177.374 176.870 0.143 0.000 1.218 3 L CA -0.479 54.452 54.840 0.153 0.000 0.878 3 L CB 0.233 42.326 42.059 0.057 0.000 1.127 3 L HN 0.257 nan 8.230 nan 0.000 0.492 4 N N 3.169 121.966 118.700 0.163 0.000 2.492 4 N HA 0.214 4.954 4.740 0.000 0.000 0.260 4 N C -0.087 175.425 175.510 0.004 0.000 1.215 4 N CA 0.499 53.545 53.050 -0.008 0.000 0.923 4 N CB 0.946 39.349 38.487 -0.142 0.000 1.092 4 N HN 0.830 nan 8.380 nan 0.000 0.448 5 G N 0.182 108.959 108.800 -0.037 0.000 2.356 5 G HA2 0.464 4.424 3.960 0.000 0.000 0.298 5 G HA3 0.464 4.424 3.960 0.000 0.000 0.298 5 G C -0.638 174.399 174.900 0.229 0.000 1.145 5 G CA -0.234 44.878 45.100 0.020 0.000 0.850 5 G HN 0.380 nan 8.290 nan 0.000 0.487 6 T N 2.697 117.407 114.554 0.260 0.000 2.928 6 T HA 0.416 4.767 4.350 0.000 0.000 0.296 6 T C -0.184 174.617 174.700 0.167 0.000 1.000 6 T CA -0.436 61.801 62.100 0.229 0.000 0.989 6 T CB 1.554 70.491 68.868 0.115 0.000 1.005 6 T HN 0.557 nan 8.240 nan 0.000 0.442 7 M N 4.208 123.852 119.600 0.073 0.000 2.409 7 M HA 0.733 5.213 4.480 0.000 0.000 0.329 7 M C -1.162 175.221 176.300 0.138 0.000 1.180 7 M CA -0.830 54.495 55.300 0.042 0.000 1.053 7 M CB 1.514 34.026 32.600 -0.147 0.000 1.586 7 M HN 0.734 nan 8.290 nan 0.000 0.461 8 M N 3.711 123.427 119.600 0.192 0.000 2.267 8 M HA 0.282 4.762 4.480 0.000 0.000 0.289 8 M C -1.469 175.011 176.300 0.301 0.000 1.043 8 M CA -0.501 54.925 55.300 0.210 0.000 0.928 8 M CB 2.176 34.843 32.600 0.112 0.000 1.613 8 M HN 0.768 nan 8.290 nan 0.000 0.450 9 Q N 3.448 123.392 119.800 0.239 0.000 2.344 9 Q HA 0.078 4.418 4.340 0.000 0.000 0.253 9 Q C -1.526 174.491 176.000 0.028 0.000 1.050 9 Q CA -0.127 55.612 55.803 -0.107 0.000 0.912 9 Q CB 0.509 28.903 28.738 -0.573 0.000 1.258 9 Q HN 0.795 nan 8.270 nan 0.000 0.443 10 Y N 6.989 127.335 120.300 0.077 0.000 2.971 10 Y HA 0.110 4.661 4.550 0.000 0.000 0.384 10 Y C -1.436 174.585 175.900 0.200 0.000 1.166 10 Y CA -0.009 58.251 58.100 0.267 0.000 1.973 10 Y CB -0.493 38.124 38.460 0.263 0.000 2.082 10 Y HN 0.551 nan 8.280 nan 0.000 0.420 11 Y N -1.082 118.956 120.300 -0.436 0.000 2.841 11 Y HA 0.470 5.020 4.550 0.000 0.000 0.373 11 Y C -1.775 173.915 175.900 -0.349 0.000 1.170 11 Y CA -1.919 55.745 58.100 -0.725 0.000 1.196 11 Y CB 0.480 38.609 38.460 -0.553 0.000 1.433 11 Y HN 0.149 nan 8.280 nan 0.000 0.479 12 E N 1.564 121.632 120.200 -0.220 0.000 2.416 12 E HA 0.249 4.599 4.350 0.000 0.000 0.273 12 E C -0.283 176.443 176.600 0.211 0.000 0.935 12 E CA -1.053 55.405 56.400 0.097 0.000 0.784 12 E CB 1.481 31.209 29.700 0.047 0.000 1.301 12 E HN 0.820 nan 8.360 nan 0.000 0.454 13 W N 1.586 122.974 121.300 0.146 0.000 2.321 13 W HA -0.166 4.495 4.660 0.000 0.000 0.306 13 W C 0.289 176.709 176.519 -0.166 0.000 1.217 13 W CA 1.610 58.954 57.345 -0.003 0.000 1.257 13 W CB 0.037 29.411 29.460 -0.142 0.000 1.145 13 W HN 0.687 nan 8.180 nan 0.000 0.509 14 H N 0.464 119.668 119.070 0.224 0.000 2.567 14 H HA 0.186 4.742 4.556 0.000 0.000 0.294 14 H C 0.740 176.048 175.328 -0.034 0.000 1.050 14 H CA 0.078 56.178 56.048 0.086 0.000 1.168 14 H CB -0.640 29.193 29.762 0.118 0.000 1.422 14 H HN -0.013 nan 8.280 nan 0.000 0.562 15 L N 1.551 122.751 121.223 -0.037 0.000 2.506 15 L HA -0.069 4.271 4.340 0.000 0.000 0.281 15 L C 1.017 177.798 176.870 -0.149 0.000 1.228 15 L CA 0.368 55.124 54.840 -0.141 0.000 0.850 15 L CB 0.597 42.455 42.059 -0.335 0.000 1.110 15 L HN 0.137 nan 8.230 nan 0.000 0.496 16 E N 2.262 122.389 120.200 -0.123 0.000 2.414 16 E HA -0.091 4.259 4.350 0.000 0.000 0.263 16 E C -0.176 176.312 176.600 -0.186 0.000 1.000 16 E CA 0.023 56.354 56.400 -0.114 0.000 0.914 16 E CB 0.457 30.114 29.700 -0.072 0.000 0.948 16 E HN 0.308 nan 8.360 nan 0.000 0.444 17 N N 2.957 121.547 118.700 -0.183 0.000 3.245 17 N HA -0.051 4.689 4.740 0.000 0.000 0.296 17 N C -0.228 175.182 175.510 -0.168 0.000 1.254 17 N CA -0.147 52.764 53.050 -0.232 0.000 1.190 17 N CB -0.008 38.349 38.487 -0.218 0.000 1.460 17 N HN 0.265 nan 8.380 nan 0.000 0.538 18 D N -0.100 120.212 120.400 -0.147 0.000 2.369 18 D HA 0.155 4.795 4.640 0.000 0.000 0.211 18 D C 1.205 177.453 176.300 -0.087 0.000 1.077 18 D CA 0.145 54.089 54.000 -0.094 0.000 0.842 18 D CB -0.506 40.259 40.800 -0.058 0.000 0.947 18 D HN 0.277 nan 8.370 nan 0.000 0.509 19 G N 0.754 109.473 108.800 -0.136 0.000 2.187 19 G HA2 -0.332 3.629 3.960 0.000 0.000 0.261 19 G HA3 -0.332 3.629 3.960 0.000 0.000 0.261 19 G C 0.836 175.706 174.900 -0.049 0.000 1.000 19 G CA 0.416 45.449 45.100 -0.112 0.000 0.718 19 G HN 0.378 nan 8.290 nan 0.000 0.519 20 Q N -1.081 118.703 119.800 -0.027 0.000 2.219 20 Q HA 0.190 4.530 4.340 0.000 0.000 0.209 20 Q C 1.542 177.591 176.000 0.083 0.000 0.854 20 Q CA 0.189 56.011 55.803 0.032 0.000 0.960 20 Q CB 0.195 28.951 28.738 0.031 0.000 1.116 20 Q HN 0.731 nan 8.270 nan 0.000 0.500 21 H N -0.371 118.640 119.070 -0.098 0.000 2.353 21 H HA -0.123 4.433 4.556 0.000 0.000 0.300 21 H C 1.300 176.682 175.328 0.089 0.000 1.090 21 H CA 1.878 57.886 56.048 -0.067 0.000 1.327 21 H CB -0.025 29.618 29.762 -0.198 0.000 1.383 21 H HN 0.281 nan 8.280 nan 0.000 0.508 22 W N 0.461 121.833 121.300 0.120 0.000 2.363 22 W HA -0.173 4.487 4.660 0.000 0.000 0.296 22 W C 2.086 178.611 176.519 0.011 0.000 1.212 22 W CA 0.293 57.651 57.345 0.022 0.000 1.260 22 W CB -0.080 29.406 29.460 0.044 0.000 1.131 22 W HN 0.203 nan 8.180 nan 0.000 0.530 23 N N 0.373 119.218 118.700 0.242 0.000 2.188 23 N HA -0.094 4.646 4.740 0.000 0.000 0.184 23 N C 1.611 177.213 175.510 0.155 0.000 1.018 23 N CA 1.167 54.305 53.050 0.147 0.000 0.858 23 N CB -0.588 37.949 38.487 0.083 0.000 0.989 23 N HN 0.230 nan 8.380 nan 0.000 0.426 24 R N 0.297 120.871 120.500 0.123 0.000 2.073 24 R HA -0.065 4.275 4.340 0.000 0.000 0.234 24 R C 2.027 178.400 176.300 0.122 0.000 1.134 24 R CA 0.749 56.923 56.100 0.123 0.000 0.952 24 R CB -0.506 29.875 30.300 0.135 0.000 0.850 24 R HN 0.125 nan 8.270 nan 0.000 0.433 25 L N 0.788 122.041 121.223 0.050 0.000 2.042 25 L HA -0.221 4.119 4.340 0.000 0.000 0.210 25 L C 2.394 179.203 176.870 -0.103 0.000 1.076 25 L CA 1.936 56.660 54.840 -0.194 0.000 0.749 25 L CB -0.900 41.020 42.059 -0.231 0.000 0.893 25 L HN 0.281 nan 8.230 nan 0.000 0.432 26 H N -0.486 118.554 119.070 -0.049 0.000 2.321 26 H HA -0.157 4.399 4.556 0.000 0.000 0.300 26 H C 1.361 176.670 175.328 -0.031 0.000 1.087 26 H CA 2.061 58.084 56.048 -0.042 0.000 1.319 26 H CB -0.054 29.704 29.762 -0.007 0.000 1.379 26 H HN 0.395 nan 8.280 nan 0.000 0.501 27 D N 0.103 120.568 120.400 0.110 0.000 2.269 27 D HA -0.090 4.550 4.640 0.000 0.000 0.208 27 D C 1.570 177.860 176.300 -0.017 0.000 0.963 27 D CA 0.777 54.810 54.000 0.056 0.000 0.864 27 D CB -0.293 40.593 40.800 0.144 0.000 0.936 27 D HN 0.418 nan 8.370 nan 0.000 0.505 28 D N -0.103 120.291 120.400 -0.009 0.000 2.348 28 D HA 0.122 4.762 4.640 0.000 0.000 0.211 28 D C 1.937 178.216 176.300 -0.035 0.000 0.998 28 D CA 0.411 54.431 54.000 0.033 0.000 0.873 28 D CB 0.182 41.073 40.800 0.151 0.000 0.925 28 D HN -0.002 nan 8.370 nan 0.000 0.524 29 A N 1.059 123.801 122.820 -0.130 0.000 1.881 29 A HA -0.224 4.096 4.320 0.000 0.000 0.219 29 A C 2.373 179.900 177.584 -0.095 0.000 1.215 29 A CA 2.742 54.691 52.037 -0.147 0.000 0.648 29 A CB -1.151 17.724 19.000 -0.208 0.000 0.832 29 A HN 0.288 nan 8.150 nan 0.000 0.455 30 A N -0.538 122.228 122.820 -0.089 0.000 1.865 30 A HA 0.106 4.426 4.320 0.000 0.000 0.217 30 A C 2.583 180.154 177.584 -0.021 0.000 1.191 30 A CA 2.660 54.663 52.037 -0.056 0.000 0.623 30 A CB -1.240 17.728 19.000 -0.052 0.000 0.826 30 A HN 1.306 nan 8.150 nan 0.000 0.444 31 A N -0.362 122.462 122.820 0.006 0.000 1.908 31 A HA -0.075 4.245 4.320 0.000 0.000 0.218 31 A C 2.197 179.813 177.584 0.053 0.000 1.181 31 A CA 1.599 53.663 52.037 0.045 0.000 0.627 31 A CB -0.648 18.405 19.000 0.089 0.000 0.818 31 A HN 0.495 nan 8.150 nan 0.000 0.445 32 L N -0.974 120.273 121.223 0.040 0.000 2.017 32 L HA -0.162 4.178 4.340 0.000 0.000 0.208 32 L C 2.923 179.783 176.870 -0.017 0.000 1.073 32 L CA 1.551 56.398 54.840 0.012 0.000 0.745 32 L CB -0.606 41.446 42.059 -0.012 0.000 0.894 32 L HN 0.495 nan 8.230 nan 0.000 0.432 33 S N -0.404 115.279 115.700 -0.028 0.000 2.356 33 S HA -0.277 4.193 4.470 0.000 0.000 0.223 33 S C 1.881 176.471 174.600 -0.017 0.000 1.032 33 S CA 1.818 59.999 58.200 -0.032 0.000 1.005 33 S CB -0.359 62.815 63.200 -0.044 0.000 0.867 33 S HN 0.505 nan 8.310 nan 0.000 0.449 34 D N 0.487 120.881 120.400 -0.009 0.000 2.149 34 D HA -0.104 4.536 4.640 0.000 0.000 0.198 34 D C 1.898 178.203 176.300 0.008 0.000 0.990 34 D CA 1.265 55.264 54.000 -0.002 0.000 0.839 34 D CB -0.218 40.584 40.800 0.003 0.000 0.948 34 D HN 0.498 nan 8.370 nan 0.000 0.460 35 A N -0.248 122.584 122.820 0.019 0.000 2.119 35 A HA 0.210 4.530 4.320 0.000 0.000 0.217 35 A C 1.867 179.458 177.584 0.011 0.000 1.153 35 A CA 1.761 53.816 52.037 0.030 0.000 0.692 35 A CB -0.180 18.856 19.000 0.060 0.000 0.799 35 A HN 0.503 nan 8.150 nan 0.000 0.458 36 G N -1.965 106.834 108.800 -0.001 0.000 2.205 36 G HA2 -0.098 3.862 3.960 0.000 0.000 0.180 36 G HA3 -0.098 3.862 3.960 0.000 0.000 0.180 36 G C -0.107 174.791 174.900 -0.002 0.000 1.004 36 G CA -0.106 44.996 45.100 0.004 0.000 0.670 36 G HN 0.216 nan 8.290 nan 0.000 0.496 37 I N 2.897 123.453 120.570 -0.025 0.000 2.471 37 I HA 0.317 4.487 4.170 0.000 0.000 0.286 37 I C 1.753 177.860 176.117 -0.017 0.000 1.079 37 I CA 1.121 62.407 61.300 -0.024 0.000 1.398 37 I CB 0.772 38.738 38.000 -0.057 0.000 1.403 37 I HN 0.291 nan 8.210 nan 0.000 0.530 38 T N 1.884 116.443 114.554 0.008 0.000 3.010 38 T HA 0.564 4.914 4.350 0.000 0.000 0.257 38 T C 0.406 175.077 174.700 -0.048 0.000 1.020 38 T CA -0.060 62.035 62.100 -0.010 0.000 0.938 38 T CB 0.489 69.367 68.868 0.017 0.000 1.049 38 T HN 0.650 nan 8.240 nan 0.000 0.522 39 A N 1.058 123.847 122.820 -0.052 0.000 2.547 39 A HA 0.701 5.022 4.320 0.000 0.000 0.297 39 A C -1.487 176.028 177.584 -0.114 0.000 1.056 39 A CA -0.811 51.106 52.037 -0.199 0.000 0.688 39 A CB 1.252 20.087 19.000 -0.276 0.000 1.282 39 A HN 0.270 nan 8.150 nan 0.000 0.400 40 I N 1.682 122.160 120.570 -0.153 0.000 2.433 40 I HA 0.329 4.499 4.170 0.000 0.000 0.292 40 I C -1.133 175.109 176.117 0.208 0.000 1.001 40 I CA -0.298 61.031 61.300 0.047 0.000 1.119 40 I CB 1.685 39.675 38.000 -0.018 0.000 1.289 40 I HN 0.890 nan 8.210 nan 0.000 0.438 41 W N 9.898 131.331 121.300 0.221 0.000 2.283 41 W HA 0.541 5.201 4.660 0.000 0.000 0.317 41 W C -0.560 176.189 176.519 0.383 0.000 1.042 41 W CA -1.695 55.863 57.345 0.354 0.000 1.348 41 W CB 0.172 29.897 29.460 0.443 0.000 1.216 41 W HN 0.374 nan 8.180 nan 0.000 0.404 42 I N 6.331 127.251 120.570 0.583 0.000 2.532 42 I HA 0.563 4.733 4.170 0.000 0.000 0.292 42 I C -1.808 174.453 176.117 0.241 0.000 1.014 42 I CA -2.385 59.128 61.300 0.353 0.000 1.340 42 I CB 1.040 39.203 38.000 0.272 0.000 1.422 42 I HN 0.202 nan 8.210 nan 0.000 0.528 43 P HA 0.263 nan 4.420 nan 0.000 0.275 43 P C -2.641 174.436 177.300 -0.372 0.000 1.266 43 P CA -1.567 61.006 63.100 -0.877 0.000 0.793 43 P CB -0.653 29.763 31.700 -2.141 0.000 1.074 44 P HA -0.037 nan 4.420 nan 0.000 0.258 44 P C 0.288 177.245 177.300 -0.572 0.000 1.172 44 P CA 0.840 63.571 63.100 -0.614 0.000 0.762 44 P CB -0.261 31.028 31.700 -0.684 0.000 0.764 45 A N 3.556 126.068 122.820 -0.514 0.000 2.308 45 A HA 0.135 4.455 4.320 0.000 0.000 0.217 45 A C 0.078 177.699 177.584 0.062 0.000 1.216 45 A CA 0.255 52.321 52.037 0.048 0.000 0.864 45 A CB -0.729 18.414 19.000 0.239 0.000 0.902 45 A HN 0.558 nan 8.150 nan 0.000 0.499 46 Y N -2.324 118.129 120.300 0.256 0.000 2.488 46 Y HA 0.691 5.241 4.550 0.000 0.000 0.325 46 Y C 0.333 176.335 175.900 0.169 0.000 1.204 46 Y CA -2.664 55.563 58.100 0.212 0.000 1.229 46 Y CB 0.347 38.860 38.460 0.088 0.000 1.274 46 Y HN -0.111 nan 8.280 nan 0.000 0.493 47 K N 1.233 121.866 120.400 0.388 0.000 2.466 47 K HA 0.283 4.603 4.320 0.000 0.000 0.278 47 K C 0.155 176.947 176.600 0.321 0.000 1.048 47 K CA 0.678 57.162 56.287 0.329 0.000 1.088 47 K CB -0.213 32.544 32.500 0.427 0.000 0.884 47 K HN 0.963 nan 8.250 nan 0.000 0.478 48 G N 2.468 111.382 108.800 0.190 0.000 2.568 48 G HA2 0.023 3.984 3.960 0.000 0.000 0.293 48 G HA3 0.023 3.984 3.960 0.000 0.000 0.293 48 G C 0.588 175.564 174.900 0.128 0.000 1.347 48 G CA -0.498 44.694 45.100 0.154 0.000 1.039 48 G HN 0.772 nan 8.290 nan 0.000 0.523 49 N N -0.984 117.761 118.700 0.075 0.000 2.205 49 N HA -0.121 4.619 4.740 0.000 0.000 0.186 49 N C 0.728 176.186 175.510 -0.086 0.000 1.015 49 N CA 1.586 54.627 53.050 -0.015 0.000 0.862 49 N CB -0.004 38.465 38.487 -0.030 0.000 0.986 49 N HN 0.527 nan 8.380 nan 0.000 0.429 50 S N -2.128 113.530 115.700 -0.070 0.000 2.625 50 S HA 0.139 4.609 4.470 0.000 0.000 0.271 50 S C 0.522 175.068 174.600 -0.090 0.000 1.161 50 S CA -0.803 57.344 58.200 -0.089 0.000 0.820 50 S CB 1.702 64.841 63.200 -0.101 0.000 1.137 50 S HN 0.169 nan 8.310 nan 0.000 0.470 51 Q N 0.329 120.073 119.800 -0.094 0.000 2.096 51 Q HA -0.096 4.245 4.340 0.000 0.000 0.204 51 Q C 1.901 177.784 176.000 -0.195 0.000 0.982 51 Q CA 1.865 57.598 55.803 -0.117 0.000 0.850 51 Q CB -0.579 28.100 28.738 -0.098 0.000 0.901 51 Q HN 0.924 nan 8.270 nan 0.000 0.422 52 A N 0.607 123.315 122.820 -0.187 0.000 2.235 52 A HA -0.046 4.274 4.320 0.000 0.000 0.208 52 A C 0.536 177.948 177.584 -0.288 0.000 1.172 52 A CA 0.112 52.006 52.037 -0.239 0.000 0.786 52 A CB -0.183 18.713 19.000 -0.172 0.000 0.804 52 A HN 0.411 nan 8.150 nan 0.000 0.479 53 D N 0.012 120.268 120.400 -0.239 0.000 2.488 53 D HA 0.059 4.699 4.640 0.000 0.000 0.238 53 D C 1.103 177.184 176.300 -0.365 0.000 1.138 53 D CA 0.129 53.986 54.000 -0.238 0.000 0.873 53 D CB 1.195 41.918 40.800 -0.129 0.000 1.183 53 D HN 0.034 nan 8.370 nan 0.000 0.458 54 V N 3.372 123.015 119.914 -0.451 0.000 2.759 54 V HA -0.026 4.094 4.120 0.000 0.000 0.256 54 V C 1.832 177.717 176.094 -0.348 0.000 1.080 54 V CA 1.818 63.814 62.300 -0.507 0.000 1.101 54 V CB -0.229 31.087 31.823 -0.845 0.000 0.698 54 V HN 0.948 nan 8.190 nan 0.000 0.477 55 G N -2.146 106.462 108.800 -0.320 0.000 2.551 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.186 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.186 55 G C 0.503 175.173 174.900 -0.384 0.000 1.002 55 G CA 0.129 45.003 45.100 -0.378 0.000 0.723 55 G HN 0.385 nan 8.290 nan 0.000 0.481 56 Y N 1.325 121.679 120.300 0.090 0.000 2.519 56 Y HA 0.347 4.897 4.550 0.000 0.000 0.287 56 Y C 2.389 178.430 175.900 0.235 0.000 1.128 56 Y CA 0.781 58.997 58.100 0.193 0.000 1.282 56 Y CB 0.241 38.853 38.460 0.255 0.000 1.027 56 Y HN 0.302 nan 8.280 nan 0.000 0.551 57 G N 0.617 109.554 108.800 0.228 0.000 3.541 57 G HA2 0.389 4.349 3.960 0.000 0.000 0.253 57 G HA3 0.389 4.349 3.960 0.000 0.000 0.253 57 G C 0.058 175.064 174.900 0.176 0.000 1.017 57 G CA -0.148 45.073 45.100 0.203 0.000 1.832 57 G HN 0.321 nan 8.290 nan 0.000 0.649 58 A N 0.531 123.443 122.820 0.154 0.000 2.545 58 A HA 0.301 4.621 4.320 0.000 0.000 0.253 58 A C 0.549 178.204 177.584 0.119 0.000 1.074 58 A CA -0.022 52.078 52.037 0.106 0.000 0.760 58 A CB 0.294 19.263 19.000 -0.052 0.000 1.005 58 A HN 0.694 nan 8.150 nan 0.000 0.506 59 Y N 2.001 122.362 120.300 0.101 0.000 2.333 59 Y HA 0.248 4.798 4.550 0.000 0.000 0.287 59 Y C 0.194 176.236 175.900 0.237 0.000 1.149 59 Y CA 1.023 59.263 58.100 0.233 0.000 1.193 59 Y CB 0.520 39.140 38.460 0.267 0.000 1.175 59 Y HN 0.558 nan 8.280 nan 0.000 0.518 60 D N 0.270 120.645 120.400 -0.042 0.000 2.469 60 D HA 0.239 4.880 4.640 0.000 0.000 0.251 60 D C 0.306 176.473 176.300 -0.222 0.000 1.173 60 D CA -0.149 53.691 54.000 -0.266 0.000 0.882 60 D CB 0.942 41.677 40.800 -0.109 0.000 1.129 60 D HN 0.331 nan 8.370 nan 0.000 0.549 61 L N 2.722 123.568 121.223 -0.628 0.000 2.456 61 L HA -0.088 4.252 4.340 0.000 0.000 0.224 61 L C 0.924 177.630 176.870 -0.272 0.000 1.148 61 L CA 0.768 55.044 54.840 -0.941 0.000 0.825 61 L CB -0.257 40.525 42.059 -2.128 0.000 0.937 61 L HN 0.508 nan 8.230 nan 0.000 0.450 62 Y N -1.436 118.800 120.300 -0.108 0.000 2.457 62 Y HA 0.086 4.636 4.550 0.000 0.000 0.263 62 Y C 0.713 176.853 175.900 0.399 0.000 1.164 62 Y CA -0.394 57.704 58.100 -0.004 0.000 1.274 62 Y CB 0.205 38.497 38.460 -0.279 0.000 1.097 62 Y HN 0.005 nan 8.280 nan 0.000 0.523 63 D N 0.631 121.353 120.400 0.537 0.000 2.454 63 D HA 0.218 4.858 4.640 0.000 0.000 0.225 63 D C -0.222 176.393 176.300 0.525 0.000 1.081 63 D CA -0.103 54.290 54.000 0.654 0.000 0.864 63 D CB 0.495 41.672 40.800 0.629 0.000 1.040 63 D HN 0.193 nan 8.370 nan 0.000 0.517 64 L N 3.147 124.661 121.223 0.486 0.000 2.928 64 L HA 0.367 4.707 4.340 0.000 0.000 0.236 64 L C 1.206 178.251 176.870 0.290 0.000 1.290 64 L CA -0.301 54.782 54.840 0.405 0.000 1.099 64 L CB -0.164 42.121 42.059 0.377 0.000 1.437 64 L HN 0.676 nan 8.230 nan 0.000 0.493 65 G N 1.167 110.123 108.800 0.260 0.000 2.255 65 G HA2 -0.260 3.701 3.960 0.000 0.000 0.239 65 G HA3 -0.260 3.701 3.960 0.000 0.000 0.239 65 G C 0.370 175.318 174.900 0.080 0.000 1.083 65 G CA 0.466 45.682 45.100 0.192 0.000 0.826 65 G HN 0.623 nan 8.290 nan 0.000 0.493 66 E N -1.346 118.830 120.200 -0.041 0.000 2.474 66 E HA 0.415 4.765 4.350 0.000 0.000 0.215 66 E C 0.037 176.325 176.600 -0.520 0.000 0.867 66 E CA -0.246 55.944 56.400 -0.350 0.000 1.135 66 E CB 0.473 29.828 29.700 -0.576 0.000 1.147 66 E HN 0.352 nan 8.360 nan 0.000 0.534 67 F N 0.979 121.057 119.950 0.213 0.000 2.561 67 F HA 0.370 4.897 4.527 0.000 0.000 0.321 67 F C 0.139 176.039 175.800 0.166 0.000 1.065 67 F CA -1.427 56.683 58.000 0.184 0.000 0.934 67 F CB 0.991 40.116 39.000 0.208 0.000 1.215 67 F HN -0.202 nan 8.300 nan 0.000 0.471 68 N N 2.779 121.674 118.700 0.325 0.000 2.421 68 N HA 0.153 4.893 4.740 0.000 0.000 0.260 68 N C -1.265 174.374 175.510 0.215 0.000 1.173 68 N CA 0.185 53.361 53.050 0.211 0.000 0.960 68 N CB -0.151 38.428 38.487 0.153 0.000 1.273 68 N HN 0.653 nan 8.380 nan 0.000 0.497 69 Q N 1.786 121.711 119.800 0.208 0.000 2.416 69 Q HA 0.321 4.661 4.340 0.000 0.000 0.281 69 Q C -0.384 175.645 176.000 0.048 0.000 1.067 69 Q CA -0.969 54.936 55.803 0.171 0.000 0.809 69 Q CB 1.671 30.621 28.738 0.353 0.000 1.418 69 Q HN 0.188 nan 8.270 nan 0.000 0.411 70 K N -0.233 120.107 120.400 -0.099 0.000 3.160 70 K HA -0.228 4.092 4.320 0.000 0.000 0.280 70 K C 0.469 177.023 176.600 -0.076 0.000 1.154 70 K CA 1.129 57.316 56.287 -0.165 0.000 0.822 70 K CB -2.133 30.245 32.500 -0.203 0.000 1.239 70 K HN 1.241 nan 8.250 nan 0.000 0.489 71 G N -1.279 107.500 108.800 -0.035 0.000 2.136 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 71 G C 0.088 174.986 174.900 -0.004 0.000 0.989 71 G CA 1.181 46.268 45.100 -0.021 0.000 0.682 71 G HN 0.954 nan 8.290 nan 0.000 0.522 72 T N -2.824 111.743 114.554 0.023 0.000 2.827 72 T HA 0.490 4.840 4.350 0.000 0.000 0.328 72 T C 0.914 175.660 174.700 0.077 0.000 1.598 72 T CA 0.460 62.580 62.100 0.033 0.000 1.043 72 T CB 1.413 70.285 68.868 0.006 0.000 1.447 72 T HN 0.547 nan 8.240 nan 0.000 0.491 73 V N 2.348 122.306 119.914 0.073 0.000 2.391 73 V HA 0.249 4.369 4.120 0.000 0.000 0.237 73 V C 1.496 177.648 176.094 0.097 0.000 1.046 73 V CA 1.093 63.451 62.300 0.097 0.000 1.053 73 V CB -0.530 31.337 31.823 0.074 0.000 0.704 73 V HN 0.891 nan 8.190 nan 0.000 0.475 74 R N 1.837 122.379 120.500 0.070 0.000 2.774 74 R HA 0.245 4.585 4.340 0.000 0.000 0.269 74 R C 0.328 176.663 176.300 0.058 0.000 1.068 74 R CA 0.389 56.536 56.100 0.078 0.000 1.180 74 R CB 0.130 30.459 30.300 0.049 0.000 1.077 74 R HN 0.452 nan 8.270 nan 0.000 0.513 75 T N -1.798 112.802 114.554 0.075 0.000 2.867 75 T HA 0.126 4.476 4.350 0.000 0.000 0.286 75 T C 1.060 175.648 174.700 -0.188 0.000 1.022 75 T CA -0.602 61.498 62.100 -0.000 0.000 0.933 75 T CB 0.881 69.814 68.868 0.107 0.000 1.280 75 T HN 0.784 nan 8.240 nan 0.000 0.566 76 K N -0.709 119.435 120.400 -0.427 0.000 2.152 76 K HA -0.149 4.171 4.320 0.000 0.000 0.206 76 K C 1.532 177.655 176.600 -0.795 0.000 1.048 76 K CA 1.438 57.315 56.287 -0.684 0.000 0.933 76 K CB -0.359 31.523 32.500 -1.031 0.000 0.721 76 K HN 0.704 nan 8.250 nan 0.000 0.447 77 Y N -0.531 119.499 120.300 -0.450 0.000 2.490 77 Y HA 0.244 4.794 4.550 0.000 0.000 0.285 77 Y C 1.272 176.718 175.900 -0.756 0.000 1.117 77 Y CA 0.487 58.104 58.100 -0.804 0.000 1.262 77 Y CB 0.639 38.177 38.460 -1.536 0.000 1.043 77 Y HN 0.268 nan 8.280 nan 0.000 0.553 78 G N -0.692 107.994 108.800 -0.190 0.000 2.357 78 G HA2 0.200 4.160 3.960 0.000 0.000 0.289 78 G HA3 0.200 4.160 3.960 0.000 0.000 0.289 78 G C -0.676 174.434 174.900 0.350 0.000 1.302 78 G CA -0.630 44.544 45.100 0.123 0.000 0.936 78 G HN 0.160 nan 8.290 nan 0.000 0.513 79 T N -1.588 113.161 114.554 0.326 0.000 2.847 79 T HA 0.522 4.872 4.350 0.000 0.000 0.279 79 T C 1.447 176.278 174.700 0.218 0.000 0.984 79 T CA 0.557 62.792 62.100 0.226 0.000 0.988 79 T CB 1.859 70.800 68.868 0.122 0.000 1.040 79 T HN 0.856 nan 8.240 nan 0.000 0.528 80 K N 0.252 120.722 120.400 0.116 0.000 2.057 80 K HA -0.064 4.256 4.320 0.000 0.000 0.207 80 K C 2.421 179.006 176.600 -0.024 0.000 1.049 80 K CA 1.259 57.571 56.287 0.042 0.000 0.931 80 K CB -0.851 31.680 32.500 0.053 0.000 0.714 80 K HN 0.713 nan 8.250 nan 0.000 0.440 81 A N 0.996 123.820 122.820 0.006 0.000 1.933 81 A HA -0.202 4.118 4.320 0.000 0.000 0.218 81 A C 1.988 179.556 177.584 -0.027 0.000 1.175 81 A CA 1.504 53.533 52.037 -0.013 0.000 0.628 81 A CB -0.474 18.529 19.000 0.004 0.000 0.814 81 A HN 0.490 nan 8.150 nan 0.000 0.444 82 Q N -1.071 118.744 119.800 0.026 0.000 2.119 82 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 82 Q C 2.077 178.060 176.000 -0.028 0.000 0.972 82 Q CA 1.326 57.163 55.803 0.057 0.000 0.847 82 Q CB -0.344 28.512 28.738 0.197 0.000 0.903 82 Q HN 0.606 nan 8.270 nan 0.000 0.433 83 L N 1.369 122.439 121.223 -0.255 0.000 2.017 83 L HA -0.189 4.151 4.340 0.000 0.000 0.208 83 L C 1.742 178.352 176.870 -0.433 0.000 1.073 83 L CA 1.901 56.282 54.840 -0.766 0.000 0.745 83 L CB -0.304 41.067 42.059 -1.146 0.000 0.894 83 L HN 0.118 nan 8.230 nan 0.000 0.432 84 E N -0.641 119.394 120.200 -0.276 0.000 2.110 84 E HA -0.257 4.093 4.350 0.000 0.000 0.193 84 E C 2.277 178.799 176.600 -0.131 0.000 0.988 84 E CA 1.154 57.433 56.400 -0.201 0.000 0.804 84 E CB -0.237 29.375 29.700 -0.146 0.000 0.745 84 E HN 0.488 nan 8.360 nan 0.000 0.458 85 R N 0.914 121.361 120.500 -0.088 0.000 2.075 85 R HA -0.099 4.241 4.340 0.000 0.000 0.232 85 R C 2.259 178.598 176.300 0.065 0.000 1.126 85 R CA 1.269 57.356 56.100 -0.021 0.000 0.963 85 R CB -0.183 30.081 30.300 -0.059 0.000 0.858 85 R HN 0.148 nan 8.270 nan 0.000 0.435 86 A N 1.203 124.037 122.820 0.024 0.000 1.902 86 A HA -0.134 4.186 4.320 0.000 0.000 0.217 86 A C 2.174 179.719 177.584 -0.066 0.000 1.181 86 A CA 1.446 53.514 52.037 0.052 0.000 0.623 86 A CB -0.526 18.493 19.000 0.031 0.000 0.818 86 A HN 0.380 nan 8.150 nan 0.000 0.443 87 I N -0.361 120.122 120.570 -0.146 0.000 2.226 87 I HA -0.211 3.959 4.170 0.000 0.000 0.245 87 I C 2.692 178.735 176.117 -0.124 0.000 1.100 87 I CA 1.087 62.286 61.300 -0.168 0.000 1.374 87 I CB -0.656 37.210 38.000 -0.222 0.000 1.057 87 I HN 0.419 nan 8.210 nan 0.000 0.413 88 G N -0.277 108.469 108.800 -0.089 0.000 2.440 88 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 88 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 88 G C 1.778 176.639 174.900 -0.064 0.000 1.154 88 G CA 1.111 46.171 45.100 -0.066 0.000 0.767 88 G HN 0.395 nan 8.290 nan 0.000 0.552 89 S N -0.094 115.573 115.700 -0.054 0.000 2.382 89 S HA 0.005 4.475 4.470 0.000 0.000 0.228 89 S C 2.446 176.957 174.600 -0.149 0.000 1.027 89 S CA 1.041 59.160 58.200 -0.134 0.000 0.991 89 S CB -0.258 62.760 63.200 -0.303 0.000 0.823 89 S HN 0.339 nan 8.310 nan 0.000 0.469 90 L N 0.900 122.038 121.223 -0.142 0.000 2.046 90 L HA -0.086 4.254 4.340 0.000 0.000 0.208 90 L C 2.789 179.585 176.870 -0.123 0.000 1.077 90 L CA 1.120 55.873 54.840 -0.144 0.000 0.747 90 L CB -0.479 41.487 42.059 -0.155 0.000 0.896 90 L HN 0.224 nan 8.230 nan 0.000 0.432 91 K N 0.300 120.632 120.400 -0.114 0.000 2.032 91 K HA -0.146 4.174 4.320 0.000 0.000 0.209 91 K C 2.285 178.833 176.600 -0.085 0.000 1.048 91 K CA 1.871 58.097 56.287 -0.100 0.000 0.927 91 K CB -0.692 31.750 32.500 -0.096 0.000 0.712 91 K HN 0.420 nan 8.250 nan 0.000 0.441 92 S N 1.103 116.754 115.700 -0.082 0.000 2.474 92 S HA -0.045 4.425 4.470 0.000 0.000 0.235 92 S C 1.248 175.805 174.600 -0.072 0.000 0.997 92 S CA 0.782 58.939 58.200 -0.070 0.000 0.949 92 S CB -0.136 63.026 63.200 -0.064 0.000 0.766 92 S HN 0.184 nan 8.310 nan 0.000 0.517 93 N N 1.737 120.385 118.700 -0.085 0.000 2.279 93 N HA 0.089 4.829 4.740 0.000 0.000 0.226 93 N C -0.977 174.489 175.510 -0.074 0.000 1.126 93 N CA 0.305 53.306 53.050 -0.080 0.000 0.846 93 N CB 0.074 38.505 38.487 -0.094 0.000 1.050 93 N HN 0.338 nan 8.380 nan 0.000 0.502 94 D N 0.810 121.166 120.400 -0.073 0.000 2.705 94 D HA -0.192 4.448 4.640 0.000 0.000 0.240 94 D C -0.252 176.002 176.300 -0.077 0.000 1.137 94 D CA 0.796 54.755 54.000 -0.069 0.000 0.677 94 D CB -1.356 39.411 40.800 -0.056 0.000 1.049 94 D HN 0.425 nan 8.370 nan 0.000 0.427 95 I N 0.623 121.135 120.570 -0.096 0.000 2.466 95 I HA 0.151 4.321 4.170 0.000 0.000 0.289 95 I C 0.483 176.509 176.117 -0.151 0.000 1.026 95 I CA -0.778 60.453 61.300 -0.115 0.000 1.078 95 I CB 1.605 39.533 38.000 -0.120 0.000 1.249 95 I HN -0.177 nan 8.210 nan 0.000 0.429 96 N N 4.803 123.387 118.700 -0.194 0.000 2.503 96 N HA 0.312 5.052 4.740 0.000 0.000 0.267 96 N C -0.748 174.529 175.510 -0.389 0.000 1.214 96 N CA -0.199 52.690 53.050 -0.268 0.000 0.959 96 N CB 2.137 40.444 38.487 -0.299 0.000 1.142 96 N HN 0.181 nan 8.380 nan 0.000 0.455 97 V N 2.964 122.695 119.914 -0.305 0.000 2.378 97 V HA 0.272 4.392 4.120 0.000 0.000 0.288 97 V C -1.082 174.975 176.094 -0.062 0.000 1.016 97 V CA -0.686 61.482 62.300 -0.219 0.000 0.840 97 V CB 0.291 32.023 31.823 -0.152 0.000 0.994 97 V HN 0.427 nan 8.190 nan 0.000 0.431 98 Y N 2.469 122.841 120.300 0.120 0.000 2.331 98 Y HA 0.712 5.262 4.550 0.000 0.000 0.338 98 Y C 0.811 176.863 175.900 0.253 0.000 0.976 98 Y CA -1.378 56.815 58.100 0.155 0.000 1.137 98 Y CB 1.796 40.391 38.460 0.225 0.000 1.172 98 Y HN 0.675 nan 8.280 nan 0.000 0.478 99 G N 2.302 111.358 108.800 0.426 0.000 2.356 99 G HA2 0.192 4.152 3.960 0.000 0.000 0.298 99 G HA3 0.192 4.152 3.960 0.000 0.000 0.298 99 G C -0.729 174.538 174.900 0.611 0.000 1.145 99 G CA -0.533 44.874 45.100 0.511 0.000 0.850 99 G HN 0.521 nan 8.290 nan 0.000 0.487 100 D N 1.051 121.801 120.400 0.584 0.000 2.390 100 D HA 0.204 4.844 4.640 0.000 0.000 0.249 100 D C -0.294 176.320 176.300 0.524 0.000 1.144 100 D CA 0.173 54.480 54.000 0.512 0.000 0.880 100 D CB 1.560 42.693 40.800 0.555 0.000 1.182 100 D HN -0.011 nan 8.370 nan 0.000 0.451 101 V N 4.661 124.819 119.914 0.407 0.000 2.378 101 V HA 0.205 4.325 4.120 0.000 0.000 0.288 101 V C 0.080 176.248 176.094 0.123 0.000 1.016 101 V CA -0.825 61.662 62.300 0.311 0.000 0.840 101 V CB 1.854 33.766 31.823 0.149 0.000 0.994 101 V HN 0.312 nan 8.190 nan 0.000 0.431 102 V N 7.067 127.011 119.914 0.050 0.000 2.294 102 V HA 0.377 4.497 4.120 0.000 0.000 0.272 102 V C 0.452 176.318 176.094 -0.380 0.000 1.027 102 V CA -0.008 62.239 62.300 -0.088 0.000 0.823 102 V CB 1.124 32.959 31.823 0.021 0.000 1.030 102 V HN 0.920 nan 8.190 nan 0.000 0.457 103 M N 2.340 121.755 119.600 -0.309 0.000 2.347 103 M HA 0.191 4.671 4.480 0.000 0.000 0.324 103 M C 1.491 177.732 176.300 -0.097 0.000 1.028 103 M CA 0.022 55.146 55.300 -0.293 0.000 0.988 103 M CB 0.229 32.691 32.600 -0.230 0.000 1.528 103 M HN 0.644 nan 8.290 nan 0.000 0.550 104 N N 1.355 119.983 118.700 -0.120 0.000 2.270 104 N HA -0.070 4.670 4.740 0.000 0.000 0.181 104 N C 0.352 175.914 175.510 0.087 0.000 1.016 104 N CA 1.040 54.140 53.050 0.083 0.000 0.870 104 N CB 0.397 38.994 38.487 0.183 0.000 0.979 104 N HN 0.452 nan 8.380 nan 0.000 0.431 105 H N -3.277 115.755 119.070 -0.063 0.000 2.918 105 H HA 0.498 5.054 4.556 0.000 0.000 0.303 105 H C -1.219 174.015 175.328 -0.157 0.000 1.380 105 H CA -0.948 55.061 56.048 -0.065 0.000 1.134 105 H CB 0.619 30.339 29.762 -0.070 0.000 1.842 105 H HN -0.160 nan 8.280 nan 0.000 0.533 106 K N 0.419 120.794 120.400 -0.042 0.000 2.482 106 K HA 0.655 4.975 4.320 0.000 0.000 0.257 106 K C -0.868 175.845 176.600 0.189 0.000 0.969 106 K CA -0.773 55.427 56.287 -0.145 0.000 0.842 106 K CB 3.191 35.334 32.500 -0.594 0.000 1.359 106 K HN 0.478 nan 8.250 nan 0.000 0.441 107 M N -0.505 119.277 119.600 0.303 0.000 2.618 107 M HA 0.345 4.825 4.480 0.000 0.000 0.281 107 M C 0.034 176.568 176.300 0.389 0.000 1.267 107 M CA -0.348 55.135 55.300 0.305 0.000 0.845 107 M CB 2.309 35.027 32.600 0.196 0.000 1.732 107 M HN 0.878 nan 8.290 nan 0.000 0.461 108 G N 0.964 109.839 108.800 0.125 0.000 2.160 108 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 108 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 108 G C 0.085 174.935 174.900 -0.085 0.000 1.022 108 G CA 0.153 45.244 45.100 -0.015 0.000 0.741 108 G HN 1.156 nan 8.290 nan 0.000 0.508 109 A N -0.144 122.472 122.820 -0.340 0.000 2.561 109 A HA 0.401 4.721 4.320 0.000 0.000 0.234 109 A C 1.417 178.814 177.584 -0.311 0.000 1.055 109 A CA 0.974 52.380 52.037 -1.053 0.000 0.756 109 A CB 0.309 18.790 19.000 -0.866 0.000 0.986 109 A HN 0.354 nan 8.150 nan 0.000 0.505 110 D N 0.307 120.505 120.400 -0.338 0.000 2.219 110 D HA 0.056 4.696 4.640 0.000 0.000 0.205 110 D C 0.215 176.670 176.300 0.259 0.000 0.970 110 D CA 1.865 55.884 54.000 0.032 0.000 0.851 110 D CB -0.138 40.745 40.800 0.137 0.000 0.943 110 D HN 0.616 nan 8.370 nan 0.000 0.488 111 F N -1.340 118.614 119.950 0.007 0.000 2.713 111 F HA 0.383 4.910 4.527 0.000 0.000 0.311 111 F C -0.374 175.218 175.800 -0.346 0.000 1.141 111 F CA -1.400 56.517 58.000 -0.140 0.000 0.939 111 F CB 0.898 39.827 39.000 -0.119 0.000 1.325 111 F HN -0.312 nan 8.300 nan 0.000 0.453 112 T N -1.460 112.828 114.554 -0.444 0.000 2.918 112 T HA 0.721 5.071 4.350 0.000 0.000 0.283 112 T C -0.840 173.773 174.700 -0.146 0.000 1.001 112 T CA -0.538 61.227 62.100 -0.559 0.000 1.041 112 T CB 1.836 70.178 68.868 -0.876 0.000 1.028 112 T HN 0.792 nan 8.240 nan 0.000 0.511 113 E N -0.143 119.944 120.200 -0.189 0.000 2.340 113 E HA 0.564 4.914 4.350 0.000 0.000 0.273 113 E C -0.969 175.442 176.600 -0.316 0.000 0.891 113 E CA -1.362 54.964 56.400 -0.123 0.000 0.757 113 E CB 2.270 31.983 29.700 0.022 0.000 1.231 113 E HN 0.915 nan 8.360 nan 0.000 0.439 114 A N 1.852 124.472 122.820 -0.333 0.000 2.409 114 A HA 0.469 4.789 4.320 0.000 0.000 0.267 114 A C -0.433 176.744 177.584 -0.679 0.000 1.127 114 A CA -0.199 51.590 52.037 -0.414 0.000 0.795 114 A CB 0.155 18.976 19.000 -0.298 0.000 1.061 114 A HN 0.275 nan 8.150 nan 0.000 0.502 115 V N 3.724 123.192 119.914 -0.743 0.000 2.760 115 V HA 0.255 4.375 4.120 0.000 0.000 0.309 115 V C -0.470 175.171 176.094 -0.755 0.000 1.077 115 V CA -0.913 60.755 62.300 -1.054 0.000 0.910 115 V CB 1.921 32.922 31.823 -1.370 0.000 1.008 115 V HN 0.920 nan 8.190 nan 0.000 0.424 116 Q N 2.702 122.108 119.800 -0.656 0.000 2.296 116 Q HA 0.692 5.032 4.340 0.000 0.000 0.262 116 Q C -0.081 175.718 176.000 -0.336 0.000 0.981 116 Q CA 0.142 55.709 55.803 -0.393 0.000 0.905 116 Q CB 1.790 30.382 28.738 -0.242 0.000 1.186 116 Q HN 0.962 nan 8.270 nan 0.000 0.399 117 A N 1.947 124.576 122.820 -0.317 0.000 2.594 117 A HA 0.752 5.072 4.320 0.000 0.000 0.291 117 A C -0.974 176.546 177.584 -0.107 0.000 1.105 117 A CA -0.641 51.313 52.037 -0.138 0.000 0.694 117 A CB 1.475 20.411 19.000 -0.107 0.000 1.291 117 A HN 0.463 nan 8.150 nan 0.000 0.410 118 V N -1.376 118.584 119.914 0.078 0.000 2.769 118 V HA 0.696 4.816 4.120 0.000 0.000 0.312 118 V C -0.527 175.672 176.094 0.175 0.000 1.061 118 V CA -0.769 61.599 62.300 0.114 0.000 0.931 118 V CB 1.384 33.259 31.823 0.087 0.000 1.010 118 V HN 0.919 nan 8.190 nan 0.000 0.433 119 Q N 1.787 121.651 119.800 0.107 0.000 2.293 119 Q HA 0.653 4.993 4.340 0.000 0.000 0.251 119 Q C -0.217 175.791 176.000 0.012 0.000 0.930 119 Q CA -0.444 55.311 55.803 -0.080 0.000 0.893 119 Q CB 1.976 30.597 28.738 -0.195 0.000 1.215 119 Q HN 1.020 nan 8.270 nan 0.000 0.425 120 V N -0.761 119.166 119.914 0.021 0.000 3.046 120 V HA 0.484 4.604 4.120 0.000 0.000 0.316 120 V C -0.380 175.742 176.094 0.046 0.000 1.104 120 V CA -1.306 61.053 62.300 0.098 0.000 1.006 120 V CB 1.972 33.941 31.823 0.245 0.000 1.058 120 V HN 0.715 nan 8.190 nan 0.000 0.440 121 N N 2.450 121.184 118.700 0.057 0.000 2.438 121 N HA 0.264 5.004 4.740 0.000 0.000 0.267 121 N C -1.805 173.696 175.510 -0.015 0.000 1.222 121 N CA -1.495 51.568 53.050 0.023 0.000 0.930 121 N CB 1.367 39.876 38.487 0.036 0.000 1.083 121 N HN 0.478 nan 8.380 nan 0.000 0.476 122 P HA -0.105 nan 4.420 nan 0.000 0.217 122 P C 0.757 177.993 177.300 -0.107 0.000 1.148 122 P CA 1.610 64.672 63.100 -0.063 0.000 0.828 122 P CB 0.142 31.818 31.700 -0.040 0.000 0.783 123 T N -6.606 107.901 114.554 -0.078 0.000 3.086 123 T HA 0.167 4.517 4.350 0.000 0.000 0.250 123 T C 0.555 175.206 174.700 -0.082 0.000 1.074 123 T CA -0.113 61.931 62.100 -0.093 0.000 0.988 123 T CB -0.543 68.294 68.868 -0.051 0.000 0.988 123 T HN -0.093 nan 8.240 nan 0.000 0.530 124 N N 0.478 119.139 118.700 -0.065 0.000 2.976 124 N HA 0.269 5.009 4.740 0.000 0.000 0.220 124 N C 0.146 175.649 175.510 -0.011 0.000 1.428 124 N CA -0.374 52.664 53.050 -0.020 0.000 0.748 124 N CB 0.890 39.417 38.487 0.067 0.000 1.484 124 N HN -0.107 nan 8.380 nan 0.000 0.578 125 R N 0.280 120.678 120.500 -0.169 0.000 2.293 125 R HA 0.079 4.419 4.340 0.000 0.000 0.219 125 R C 0.966 177.372 176.300 0.177 0.000 1.091 125 R CA 1.137 57.160 56.100 -0.128 0.000 1.004 125 R CB -0.217 29.696 30.300 -0.644 0.000 0.865 125 R HN 0.623 nan 8.270 nan 0.000 0.469 126 W N 0.298 121.691 121.300 0.155 0.000 2.584 126 W HA 0.017 4.677 4.660 0.000 0.000 0.264 126 W C 0.788 177.394 176.519 0.144 0.000 1.264 126 W CA -0.359 57.095 57.345 0.182 0.000 1.306 126 W CB 0.279 29.786 29.460 0.077 0.000 1.110 126 W HN 0.078 nan 8.180 nan 0.000 0.606 127 Q N 1.893 121.889 119.800 0.327 0.000 2.360 127 Q HA 0.085 4.425 4.340 0.000 0.000 0.254 127 Q C -0.754 175.346 176.000 0.166 0.000 0.975 127 Q CA -0.588 55.339 55.803 0.207 0.000 0.912 127 Q CB 0.697 29.522 28.738 0.145 0.000 1.212 127 Q HN -0.125 nan 8.270 nan 0.000 0.452 128 D N 4.132 124.620 120.400 0.147 0.000 2.372 128 D HA 0.097 4.737 4.640 0.000 0.000 0.243 128 D C 0.797 177.144 176.300 0.078 0.000 1.121 128 D CA 0.221 54.289 54.000 0.114 0.000 0.898 128 D CB 0.923 41.781 40.800 0.097 0.000 1.202 128 D HN 0.711 nan 8.370 nan 0.000 0.428 129 I N -1.799 118.805 120.570 0.057 0.000 4.102 129 I HA 0.233 4.403 4.170 0.000 0.000 0.325 129 I C -0.091 176.038 176.117 0.019 0.000 1.471 129 I CA -0.390 60.929 61.300 0.033 0.000 1.133 129 I CB 0.321 38.333 38.000 0.020 0.000 1.184 129 I HN 0.171 nan 8.210 nan 0.000 0.451 130 S N -0.341 115.383 115.700 0.041 0.000 2.588 130 S HA 0.768 5.238 4.470 0.000 0.000 0.269 130 S C -0.110 174.541 174.600 0.085 0.000 1.157 130 S CA -0.258 57.972 58.200 0.051 0.000 0.824 130 S CB 1.081 64.327 63.200 0.077 0.000 1.126 130 S HN 0.278 nan 8.310 nan 0.000 0.464 131 G N 0.244 109.097 108.800 0.088 0.000 2.580 131 G HA2 0.627 4.587 3.960 0.000 0.000 0.278 131 G HA3 0.627 4.587 3.960 0.000 0.000 0.278 131 G C 0.260 175.261 174.900 0.169 0.000 1.212 131 G CA -0.450 44.706 45.100 0.094 0.000 0.939 131 G HN 1.380 nan 8.290 nan 0.000 0.513 132 A N -0.398 122.492 122.820 0.117 0.000 2.407 132 A HA 0.678 4.999 4.320 0.000 0.000 0.248 132 A C -0.533 177.154 177.584 0.171 0.000 1.082 132 A CA -0.028 52.063 52.037 0.090 0.000 0.785 132 A CB -0.066 18.950 19.000 0.027 0.000 1.020 132 A HN 1.519 nan 8.150 nan 0.000 0.489 133 Y N -1.714 118.567 120.300 -0.032 0.000 2.689 133 Y HA 0.641 5.191 4.550 0.000 0.000 0.333 133 Y C -0.412 175.438 175.900 -0.083 0.000 1.208 133 Y CA -1.010 57.059 58.100 -0.050 0.000 1.055 133 Y CB 0.533 38.963 38.460 -0.051 0.000 1.304 133 Y HN 0.422 nan 8.280 nan 0.000 0.455 134 T N 4.191 118.767 114.554 0.037 0.000 2.780 134 T HA 0.603 4.953 4.350 0.000 0.000 0.294 134 T C -0.086 174.547 174.700 -0.112 0.000 0.949 134 T CA -0.302 61.713 62.100 -0.141 0.000 1.074 134 T CB 0.050 68.853 68.868 -0.109 0.000 0.910 134 T HN 0.700 nan 8.240 nan 0.000 0.501 135 I N -0.636 119.716 120.570 -0.364 0.000 3.067 135 I HA 0.706 4.876 4.170 0.000 0.000 0.312 135 I C -1.073 174.807 176.117 -0.395 0.000 1.073 135 I CA -1.196 59.886 61.300 -0.364 0.000 1.016 135 I CB 2.199 39.799 38.000 -0.667 0.000 1.227 135 I HN 0.233 nan 8.210 nan 0.000 0.456 136 D N 3.242 123.426 120.400 -0.361 0.000 2.349 136 D HA 0.593 5.233 4.640 0.000 0.000 0.232 136 D C -0.655 175.440 176.300 -0.341 0.000 1.071 136 D CA 0.012 53.795 54.000 -0.362 0.000 0.832 136 D CB 2.022 42.617 40.800 -0.342 0.000 1.086 136 D HN 0.790 nan 8.370 nan 0.000 0.504 137 A N 2.278 124.908 122.820 -0.317 0.000 2.350 137 A HA 0.471 4.791 4.320 0.000 0.000 0.324 137 A C -0.925 176.558 177.584 -0.168 0.000 1.118 137 A CA -0.830 51.127 52.037 -0.133 0.000 0.783 137 A CB 0.729 19.737 19.000 0.013 0.000 1.236 137 A HN 0.530 nan 8.150 nan 0.000 0.457 138 W N 2.331 123.638 121.300 0.012 0.000 2.110 138 W HA 0.332 4.992 4.660 0.000 0.000 0.450 138 W C 0.976 177.407 176.519 -0.146 0.000 0.893 138 W CA 0.575 57.868 57.345 -0.086 0.000 1.688 138 W CB 0.372 29.798 29.460 -0.057 0.000 1.779 138 W HN 0.793 nan 8.180 nan 0.000 0.300 139 T N -1.519 113.018 114.554 -0.029 0.000 3.004 139 T HA 0.249 4.599 4.350 0.000 0.000 0.266 139 T C 0.813 175.606 174.700 0.155 0.000 0.986 139 T CA -0.159 62.022 62.100 0.134 0.000 0.902 139 T CB 0.309 69.377 68.868 0.333 0.000 1.118 139 T HN 0.224 nan 8.240 nan 0.000 0.522 140 G N 1.345 109.825 108.800 -0.534 0.000 2.350 140 G HA2 0.546 4.506 3.960 0.000 0.000 0.306 140 G HA3 0.546 4.506 3.960 0.000 0.000 0.306 140 G C -1.173 173.172 174.900 -0.924 0.000 1.094 140 G CA -0.486 43.936 45.100 -1.130 0.000 0.953 140 G HN 0.300 nan 8.290 nan 0.000 0.420 141 F N 1.508 121.245 119.950 -0.355 0.000 2.477 141 F HA 0.382 4.909 4.527 0.000 0.000 0.335 141 F C 0.333 175.812 175.800 -0.535 0.000 1.130 141 F CA -1.245 56.485 58.000 -0.451 0.000 0.948 141 F CB 2.547 41.186 39.000 -0.602 0.000 1.154 141 F HN 0.351 nan 8.300 nan 0.000 0.439 142 D N 2.299 122.550 120.400 -0.248 0.000 2.449 142 D HA 0.099 4.739 4.640 0.000 0.000 0.210 142 D C 0.329 176.641 176.300 0.019 0.000 1.094 142 D CA 0.372 54.339 54.000 -0.055 0.000 0.846 142 D CB 0.159 41.052 40.800 0.155 0.000 1.003 142 D HN 0.395 nan 8.370 nan 0.000 0.504 143 F N 0.904 121.035 119.950 0.301 0.000 3.004 143 F HA -0.271 4.256 4.527 0.000 0.000 0.264 143 F C 1.738 177.629 175.800 0.151 0.000 0.979 143 F CA 0.083 58.230 58.000 0.246 0.000 0.896 143 F CB -2.749 36.319 39.000 0.113 0.000 0.813 143 F HN -0.181 nan 8.300 nan 0.000 0.804 144 S N 0.586 116.446 115.700 0.267 0.000 2.389 144 S HA -0.292 4.178 4.470 0.000 0.000 0.229 144 S C 2.405 177.080 174.600 0.125 0.000 1.048 144 S CA 1.922 60.221 58.200 0.164 0.000 1.117 144 S CB -0.773 62.511 63.200 0.140 0.000 1.020 144 S HN 0.816 nan 8.310 nan 0.000 0.430 145 G N 0.569 109.467 108.800 0.162 0.000 2.535 145 G HA2 -0.217 3.744 3.960 0.000 0.000 0.218 145 G HA3 -0.217 3.744 3.960 0.000 0.000 0.218 145 G C 1.268 176.175 174.900 0.013 0.000 1.122 145 G CA 0.778 45.964 45.100 0.143 0.000 0.769 145 G HN 0.485 nan 8.290 nan 0.000 0.549 146 R N 0.067 120.463 120.500 -0.173 0.000 2.246 146 R HA 0.015 4.355 4.340 0.000 0.000 0.199 146 R C 1.239 177.216 176.300 -0.537 0.000 0.984 146 R CA 0.577 56.172 56.100 -0.840 0.000 1.015 146 R CB -0.171 29.687 30.300 -0.737 0.000 0.930 146 R HN 0.198 nan 8.270 nan 0.000 0.475 147 N N 1.444 120.024 118.700 -0.200 0.000 2.725 147 N HA -0.241 4.499 4.740 0.000 0.000 0.251 147 N C -1.078 174.341 175.510 -0.152 0.000 1.031 147 N CA 1.120 54.098 53.050 -0.119 0.000 0.720 147 N CB -1.442 36.995 38.487 -0.083 0.000 0.930 147 N HN 0.590 nan 8.380 nan 0.000 0.543 148 N N -3.594 115.014 118.700 -0.153 0.000 2.778 148 N HA -0.231 4.510 4.740 0.000 0.000 0.249 148 N C 0.008 175.366 175.510 -0.254 0.000 1.069 148 N CA 1.290 54.244 53.050 -0.160 0.000 0.831 148 N CB -1.663 36.772 38.487 -0.087 0.000 1.142 148 N HN 0.775 nan 8.380 nan 0.000 0.573 149 A N -0.444 122.148 122.820 -0.380 0.000 2.498 149 A HA 0.342 4.662 4.320 0.000 0.000 0.239 149 A C 0.972 178.243 177.584 -0.522 0.000 1.068 149 A CA 0.769 52.500 52.037 -0.510 0.000 0.766 149 A CB -0.026 18.572 19.000 -0.670 0.000 1.003 149 A HN 0.363 nan 8.150 nan 0.000 0.497 150 Y N -0.168 120.028 120.300 -0.173 0.000 3.300 150 Y HA -0.253 4.297 4.550 0.000 0.000 0.453 150 Y C 0.852 176.398 175.900 -0.590 0.000 1.180 150 Y CA 1.534 59.418 58.100 -0.360 0.000 2.522 150 Y CB -1.846 36.250 38.460 -0.607 0.000 0.854 150 Y HN 1.438 nan 8.280 nan 0.000 0.511 151 S N 0.115 115.505 115.700 -0.516 0.000 2.570 151 S HA 0.502 4.972 4.470 0.000 0.000 0.286 151 S C -0.586 173.846 174.600 -0.280 0.000 1.143 151 S CA -0.184 57.714 58.200 -0.503 0.000 0.921 151 S CB 1.127 63.677 63.200 -1.083 0.000 1.108 151 S HN 0.289 nan 8.310 nan 0.000 0.456 152 D N 2.656 122.991 120.400 -0.107 0.000 2.358 152 D HA 0.170 4.810 4.640 0.000 0.000 0.224 152 D C 0.105 176.430 176.300 0.042 0.000 1.123 152 D CA -0.319 53.664 54.000 -0.028 0.000 0.833 152 D CB -0.255 40.529 40.800 -0.026 0.000 0.946 152 D HN 0.333 nan 8.370 nan 0.000 0.505 153 F N 2.083 121.985 119.950 -0.081 0.000 2.529 153 F HA 0.277 4.804 4.527 0.000 0.000 0.365 153 F C 0.163 176.015 175.800 0.087 0.000 1.102 153 F CA -0.128 57.826 58.000 -0.077 0.000 1.271 153 F CB 0.584 39.481 39.000 -0.171 0.000 1.120 153 F HN -0.306 nan 8.300 nan 0.000 0.579 154 K N 5.603 125.727 120.400 -0.460 0.000 2.316 154 K HA 0.246 4.567 4.320 0.000 0.000 0.251 154 K C -1.579 174.827 176.600 -0.323 0.000 0.934 154 K CA -0.524 55.712 56.287 -0.085 0.000 0.802 154 K CB 1.522 33.992 32.500 -0.050 0.000 1.171 154 K HN 0.610 nan 8.250 nan 0.000 0.426 155 W N 1.722 123.057 121.300 0.058 0.000 2.449 155 W HA 0.475 5.135 4.660 0.000 0.000 0.331 155 W C 0.639 177.230 176.519 0.120 0.000 1.119 155 W CA -0.471 56.987 57.345 0.189 0.000 1.240 155 W CB 0.949 30.496 29.460 0.145 0.000 1.251 155 W HN 0.161 nan 8.180 nan 0.000 0.576 156 R N 1.761 122.311 120.500 0.083 0.000 2.855 156 R HA 0.177 4.518 4.340 0.000 0.000 0.266 156 R C 1.223 177.361 176.300 -0.269 0.000 1.034 156 R CA -0.846 55.034 56.100 -0.365 0.000 0.944 156 R CB 0.242 29.824 30.300 -1.196 0.000 1.219 156 R HN 0.878 nan 8.270 nan 0.000 0.474 157 W N 1.708 122.927 121.300 -0.136 0.000 2.331 157 W HA -0.216 4.444 4.660 0.000 0.000 0.291 157 W C 0.984 177.643 176.519 0.234 0.000 1.214 157 W CA 1.177 58.654 57.345 0.220 0.000 1.228 157 W CB -0.805 28.648 29.460 -0.011 0.000 1.135 157 W HN 0.545 nan 8.180 nan 0.000 0.537 158 F N 0.417 119.831 119.950 -0.892 0.000 2.771 158 F HA 0.139 4.666 4.527 0.000 0.000 0.299 158 F C 1.636 177.119 175.800 -0.527 0.000 1.177 158 F CA 0.975 58.401 58.000 -0.956 0.000 1.450 158 F CB -1.800 36.387 39.000 -1.355 0.000 1.114 158 F HN -0.029 nan 8.300 nan 0.000 0.587 159 H N -1.521 117.353 119.070 -0.327 0.000 2.563 159 H HA 0.246 4.802 4.556 0.000 0.000 0.264 159 H C -0.208 174.973 175.328 -0.245 0.000 0.957 159 H CA -0.246 55.602 56.048 -0.334 0.000 1.173 159 H CB 0.214 29.688 29.762 -0.480 0.000 1.420 159 H HN 0.193 nan 8.280 nan 0.000 0.551 160 F N 0.545 120.723 119.950 0.380 0.000 2.557 160 F HA 0.202 4.729 4.527 0.000 0.000 0.336 160 F C 0.917 176.831 175.800 0.191 0.000 1.058 160 F CA -1.128 57.041 58.000 0.281 0.000 0.988 160 F CB 0.895 40.069 39.000 0.289 0.000 1.275 160 F HN 0.027 nan 8.300 nan 0.000 0.488 161 N N -0.979 117.776 118.700 0.093 0.000 2.118 161 N HA 0.414 5.154 4.740 0.000 0.000 0.226 161 N C -0.374 174.732 175.510 -0.673 0.000 1.305 161 N CA 0.070 53.013 53.050 -0.179 0.000 0.890 161 N CB 1.188 39.699 38.487 0.039 0.000 1.118 161 N HN 0.785 nan 8.380 nan 0.000 0.511 162 G N -0.457 107.885 108.800 -0.764 0.000 2.489 162 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 162 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 162 G C -1.743 173.126 174.900 -0.052 0.000 1.487 162 G CA -0.179 44.660 45.100 -0.434 0.000 0.795 162 G HN 0.670 nan 8.290 nan 0.000 0.513 163 V N -2.391 117.546 119.914 0.039 0.000 3.232 163 V HA 0.857 4.977 4.120 0.000 0.000 0.303 163 V C -0.670 175.473 176.094 0.082 0.000 1.311 163 V CA -0.182 62.261 62.300 0.240 0.000 1.061 163 V CB 2.272 34.301 31.823 0.343 0.000 1.085 163 V HN 0.928 nan 8.190 nan 0.000 0.447 164 D N -0.839 119.744 120.400 0.305 0.000 2.479 164 D HA 0.164 4.804 4.640 0.000 0.000 0.218 164 D C -0.134 176.488 176.300 0.537 0.000 1.177 164 D CA 0.087 54.259 54.000 0.287 0.000 0.830 164 D CB 0.611 41.592 40.800 0.301 0.000 1.014 164 D HN 0.776 nan 8.370 nan 0.000 0.503 165 W N 1.816 123.346 121.300 0.383 0.000 2.968 165 W HA 0.360 5.020 4.660 0.000 0.000 0.337 165 W C -2.030 174.680 176.519 0.317 0.000 1.060 165 W CA -0.751 56.806 57.345 0.353 0.000 1.240 165 W CB 1.884 31.493 29.460 0.248 0.000 1.370 165 W HN -0.203 nan 8.180 nan 0.000 0.459 166 D N 3.984 124.160 120.400 -0.374 0.000 2.373 166 D HA 0.076 4.716 4.640 0.000 0.000 0.227 166 D C 0.764 176.622 176.300 -0.737 0.000 1.091 166 D CA 0.034 53.754 54.000 -0.467 0.000 0.840 166 D CB 1.854 42.504 40.800 -0.251 0.000 1.060 166 D HN 0.355 nan 8.370 nan 0.000 0.502 167 Q N 3.493 123.067 119.800 -0.377 0.000 2.369 167 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 167 Q C 1.724 177.622 176.000 -0.171 0.000 0.963 167 Q CA 1.182 56.932 55.803 -0.087 0.000 0.894 167 Q CB 0.015 28.832 28.738 0.132 0.000 0.965 167 Q HN 0.601 nan 8.270 nan 0.000 0.475 168 R N -1.283 119.041 120.500 -0.293 0.000 2.055 168 R HA -0.110 4.230 4.340 0.000 0.000 0.228 168 R C 0.894 176.883 176.300 -0.518 0.000 1.143 168 R CA 1.607 57.446 56.100 -0.436 0.000 0.945 168 R CB -0.154 29.803 30.300 -0.571 0.000 0.841 168 R HN 0.349 nan 8.270 nan 0.000 0.429 169 Y N 0.898 121.138 120.300 -0.100 0.000 2.468 169 Y HA 0.256 4.807 4.550 0.000 0.000 0.268 169 Y C -0.209 175.621 175.900 -0.116 0.000 1.177 169 Y CA -0.300 57.764 58.100 -0.061 0.000 1.265 169 Y CB 0.352 38.809 38.460 -0.006 0.000 1.103 169 Y HN 0.151 nan 8.280 nan 0.000 0.522 170 Q N 1.424 121.105 119.800 -0.199 0.000 2.448 170 Q HA -0.226 4.114 4.340 0.000 0.000 0.356 170 Q C -0.957 174.723 176.000 -0.533 0.000 1.430 170 Q CA 0.819 56.346 55.803 -0.459 0.000 1.011 170 Q CB -1.541 27.259 28.738 0.103 0.000 1.203 170 Q HN 0.600 nan 8.270 nan 0.000 0.351 171 E N 0.410 120.175 120.200 -0.725 0.000 2.367 171 E HA 0.425 4.775 4.350 0.000 0.000 0.273 171 E C -0.934 175.572 176.600 -0.157 0.000 0.903 171 E CA -0.994 55.264 56.400 -0.237 0.000 0.764 171 E CB 1.341 31.103 29.700 0.104 0.000 1.252 171 E HN 0.211 nan 8.360 nan 0.000 0.446 172 N N 1.501 120.189 118.700 -0.020 0.000 2.426 172 N HA 0.309 5.049 4.740 0.000 0.000 0.275 172 N C -1.156 174.103 175.510 -0.419 0.000 1.019 172 N CA -0.096 53.003 53.050 0.083 0.000 0.941 172 N CB 0.623 39.214 38.487 0.174 0.000 1.123 172 N HN 0.319 nan 8.380 nan 0.000 0.486 173 H N 0.800 119.831 119.070 -0.065 0.000 3.014 173 H HA 0.284 4.841 4.556 0.000 0.000 0.337 173 H C -0.845 174.198 175.328 -0.475 0.000 1.320 173 H CA -0.617 55.177 56.048 -0.423 0.000 1.128 173 H CB 1.219 30.381 29.762 -1.000 0.000 1.862 173 H HN 0.257 nan 8.280 nan 0.000 0.536 174 I N 2.853 123.260 120.570 -0.271 0.000 2.291 174 I HA 0.135 4.305 4.170 0.000 0.000 0.292 174 I C -0.128 175.853 176.117 -0.227 0.000 1.064 174 I CA 0.095 61.254 61.300 -0.237 0.000 1.269 174 I CB -1.249 36.682 38.000 -0.115 0.000 1.418 174 I HN 0.267 nan 8.210 nan 0.000 0.485 175 F N 5.621 125.555 119.950 -0.026 0.000 2.421 175 F HA 0.493 5.020 4.527 0.000 0.000 0.337 175 F C 0.892 176.709 175.800 0.028 0.000 1.105 175 F CA -0.622 57.399 58.000 0.035 0.000 1.049 175 F CB 1.345 40.378 39.000 0.055 0.000 1.139 175 F HN 0.329 nan 8.300 nan 0.000 0.479 176 R N 3.566 124.171 120.500 0.176 0.000 2.343 176 R HA 0.382 4.722 4.340 0.000 0.000 0.320 176 R C -1.247 175.085 176.300 0.052 0.000 0.956 176 R CA -0.797 55.152 56.100 -0.251 0.000 0.836 176 R CB 0.657 30.655 30.300 -0.503 0.000 1.151 176 R HN 0.388 nan 8.270 nan 0.000 0.450 177 F N 2.337 122.229 119.950 -0.096 0.000 2.578 177 F HA 0.099 4.626 4.527 0.000 0.000 0.376 177 F C 1.151 176.941 175.800 -0.017 0.000 1.085 177 F CA -0.765 57.234 58.000 -0.001 0.000 1.260 177 F CB 0.079 39.187 39.000 0.181 0.000 1.095 177 F HN 0.554 nan 8.300 nan 0.000 0.573 178 A N 3.802 126.712 122.820 0.151 0.000 2.540 178 A HA 0.139 4.459 4.320 0.000 0.000 0.239 178 A C 0.941 178.607 177.584 0.137 0.000 1.061 178 A CA 0.509 52.597 52.037 0.085 0.000 0.758 178 A CB -0.571 18.443 19.000 0.023 0.000 0.991 178 A HN 1.005 nan 8.150 nan 0.000 0.502 179 N N -1.325 117.435 118.700 0.099 0.000 2.909 179 N HA -0.185 4.555 4.740 0.000 0.000 0.242 179 N C 0.045 175.635 175.510 0.134 0.000 0.975 179 N CA 1.118 54.235 53.050 0.112 0.000 0.921 179 N CB -1.396 37.170 38.487 0.131 0.000 1.112 179 N HN 1.115 nan 8.380 nan 0.000 0.581 180 T N -1.933 112.696 114.554 0.126 0.000 2.912 180 T HA 0.630 4.980 4.350 0.000 0.000 0.288 180 T C -0.391 174.311 174.700 0.003 0.000 1.030 180 T CA -0.742 61.429 62.100 0.117 0.000 1.020 180 T CB 2.196 71.182 68.868 0.197 0.000 1.056 180 T HN 0.114 nan 8.240 nan 0.000 0.480 181 N N 0.314 119.041 118.700 0.044 0.000 2.430 181 N HA 0.475 5.215 4.740 0.000 0.000 0.298 181 N C -0.936 174.651 175.510 0.128 0.000 1.130 181 N CA -0.809 52.283 53.050 0.070 0.000 0.894 181 N CB 1.047 39.639 38.487 0.175 0.000 1.209 181 N HN 0.682 nan 8.380 nan 0.000 0.503 182 W N 0.735 122.177 121.300 0.238 0.000 2.137 182 W HA 0.134 4.794 4.660 0.000 0.000 0.344 182 W C 0.873 177.566 176.519 0.291 0.000 1.286 182 W CA -0.549 56.913 57.345 0.196 0.000 1.240 182 W CB 0.364 29.844 29.460 0.033 0.000 1.141 182 W HN 0.313 nan 8.180 nan 0.000 0.579 183 N N 1.428 120.488 118.700 0.599 0.000 2.340 183 N HA 0.040 4.780 4.740 0.000 0.000 0.236 183 N C -0.798 175.084 175.510 0.621 0.000 1.296 183 N CA 0.417 53.786 53.050 0.532 0.000 0.896 183 N CB 0.575 39.321 38.487 0.431 0.000 1.127 183 N HN 0.473 nan 8.380 nan 0.000 0.442 184 W N 0.919 122.427 121.300 0.348 0.000 3.571 184 W HA 0.200 4.860 4.660 0.000 0.000 0.294 184 W C -0.944 175.786 176.519 0.352 0.000 1.257 184 W CA -0.530 56.981 57.345 0.278 0.000 1.206 184 W CB 1.379 31.046 29.460 0.344 0.000 1.325 184 W HN 0.439 nan 8.180 nan 0.000 0.546 185 R N 3.377 123.656 120.500 -0.368 0.000 2.410 185 R HA 0.572 4.912 4.340 0.000 0.000 0.288 185 R C -0.539 174.957 176.300 -1.340 0.000 1.051 185 R CA -0.067 55.156 56.100 -1.462 0.000 1.021 185 R CB 1.353 30.739 30.300 -1.522 0.000 1.032 185 R HN 0.314 nan 8.270 nan 0.000 0.481 186 V N -0.406 118.853 119.914 -1.092 0.000 3.156 186 V HA 0.409 4.529 4.120 0.000 0.000 0.310 186 V C -0.570 175.374 176.094 -0.250 0.000 1.234 186 V CA -1.206 60.719 62.300 -0.626 0.000 1.065 186 V CB 1.506 33.271 31.823 -0.097 0.000 1.088 186 V HN 0.858 nan 8.190 nan 0.000 0.451 187 D N -0.057 120.413 120.400 0.117 0.000 2.449 187 D HA 0.094 4.734 4.640 0.000 0.000 0.236 187 D C 0.724 177.168 176.300 0.240 0.000 1.149 187 D CA 0.661 54.821 54.000 0.268 0.000 0.878 187 D CB 0.901 41.779 40.800 0.129 0.000 1.198 187 D HN 0.755 nan 8.370 nan 0.000 0.446 188 E N 0.878 121.237 120.200 0.265 0.000 2.463 188 E HA 0.020 4.370 4.350 0.000 0.000 0.193 188 E C -0.165 176.529 176.600 0.156 0.000 1.041 188 E CA -0.113 56.443 56.400 0.259 0.000 0.879 188 E CB 0.305 30.194 29.700 0.315 0.000 0.997 188 E HN 0.507 nan 8.360 nan 0.000 0.478 189 E N 1.501 121.792 120.200 0.152 0.000 2.384 189 E HA -0.050 4.300 4.350 0.000 0.000 0.266 189 E C -0.100 176.380 176.600 -0.200 0.000 1.012 189 E CA 0.098 56.518 56.400 0.034 0.000 0.901 189 E CB 0.269 30.044 29.700 0.125 0.000 0.967 189 E HN 0.090 nan 8.360 nan 0.000 0.435 190 N N 2.557 121.131 118.700 -0.211 0.000 2.829 190 N HA -0.242 4.498 4.740 0.000 0.000 0.250 190 N C 0.641 176.014 175.510 -0.228 0.000 1.090 190 N CA 0.921 53.797 53.050 -0.289 0.000 0.781 190 N CB -1.563 36.578 38.487 -0.577 0.000 1.124 190 N HN 0.867 nan 8.380 nan 0.000 0.559 191 G N 0.622 109.371 108.800 -0.085 0.000 4.655 191 G HA2 -0.377 3.583 3.960 0.000 0.000 0.220 191 G HA3 -0.377 3.583 3.960 0.000 0.000 0.220 191 G C -0.162 174.610 174.900 -0.213 0.000 1.403 191 G CA 0.665 45.759 45.100 -0.011 0.000 0.931 191 G HN 0.693 nan 8.290 nan 0.000 0.654 192 N N -0.524 117.814 118.700 -0.603 0.000 2.480 192 N HA 0.416 5.156 4.740 0.000 0.000 0.289 192 N C -1.143 174.119 175.510 -0.413 0.000 1.073 192 N CA -0.528 52.146 53.050 -0.627 0.000 0.885 192 N CB 1.199 38.778 38.487 -1.512 0.000 1.421 192 N HN 0.162 nan 8.380 nan 0.000 0.503 193 Y N 2.541 122.712 120.300 -0.215 0.000 2.718 193 Y HA 0.153 4.703 4.550 0.000 0.000 0.322 193 Y C 1.393 177.274 175.900 -0.031 0.000 1.122 193 Y CA -0.728 57.306 58.100 -0.110 0.000 1.348 193 Y CB -0.243 38.230 38.460 0.021 0.000 1.174 193 Y HN 0.632 nan 8.280 nan 0.000 0.523 194 D N -0.170 120.223 120.400 -0.011 0.000 2.097 194 D HA -0.237 4.403 4.640 0.000 0.000 0.195 194 D C 0.200 176.520 176.300 0.033 0.000 0.989 194 D CA 1.143 55.178 54.000 0.059 0.000 0.827 194 D CB -0.246 40.629 40.800 0.124 0.000 0.966 194 D HN 0.253 nan 8.370 nan 0.000 0.456 195 Y N 0.061 120.209 120.300 -0.254 0.000 2.335 195 Y HA 0.317 4.867 4.550 0.000 0.000 0.331 195 Y C 0.595 176.420 175.900 -0.125 0.000 1.094 195 Y CA -0.329 57.677 58.100 -0.156 0.000 1.253 195 Y CB 1.048 39.360 38.460 -0.246 0.000 1.203 195 Y HN 0.013 nan 8.280 nan 0.000 0.508 196 L N 6.140 126.759 121.223 -1.007 0.000 2.775 196 L HA 0.498 4.839 4.340 0.000 0.000 0.175 196 L C -1.047 175.348 176.870 -0.793 0.000 1.110 196 L CA 0.806 55.173 54.840 -0.788 0.000 0.862 196 L CB 0.208 41.656 42.059 -1.017 0.000 1.381 196 L HN 0.625 nan 8.230 nan 0.000 0.499 197 L N -3.688 116.930 121.223 -1.008 0.000 2.765 197 L HA 0.838 5.179 4.340 0.000 0.000 0.263 197 L C 0.216 176.814 176.870 -0.453 0.000 1.068 197 L CA -0.486 54.018 54.840 -0.559 0.000 0.903 197 L CB 0.993 42.825 42.059 -0.378 0.000 1.512 197 L HN 0.483 nan 8.230 nan 0.000 0.404 198 G N 0.870 109.641 108.800 -0.048 0.000 2.578 198 G HA2 -0.219 3.741 3.960 0.000 0.000 0.275 198 G HA3 -0.219 3.741 3.960 0.000 0.000 0.275 198 G C -0.236 174.786 174.900 0.203 0.000 1.271 198 G CA 0.025 45.173 45.100 0.081 0.000 0.941 198 G HN 0.987 nan 8.290 nan 0.000 0.564 199 S N 0.791 116.553 115.700 0.104 0.000 2.399 199 S HA 0.400 4.870 4.470 0.000 0.000 0.301 199 S C 0.356 175.042 174.600 0.143 0.000 1.093 199 S CA -0.216 57.938 58.200 -0.076 0.000 1.077 199 S CB 0.947 63.692 63.200 -0.759 0.000 0.980 199 S HN 0.760 nan 8.310 nan 0.000 0.494 200 N N 3.430 122.327 118.700 0.327 0.000 2.431 200 N HA 0.147 4.887 4.740 0.000 0.000 0.265 200 N C -0.377 175.423 175.510 0.483 0.000 1.184 200 N CA -0.109 53.167 53.050 0.376 0.000 0.943 200 N CB 0.183 38.950 38.487 0.468 0.000 1.080 200 N HN 0.512 nan 8.380 nan 0.000 0.477 201 I N 1.820 122.584 120.570 0.322 0.000 2.618 201 I HA -0.023 4.147 4.170 0.000 0.000 0.284 201 I C 0.446 176.528 176.117 -0.058 0.000 1.146 201 I CA 0.202 61.508 61.300 0.010 0.000 1.425 201 I CB 0.394 38.152 38.000 -0.404 0.000 1.383 201 I HN 0.500 nan 8.210 nan 0.000 0.562 202 D N 6.768 127.144 120.400 -0.040 0.000 2.396 202 D HA 0.154 4.794 4.640 0.000 0.000 0.225 202 D C 0.315 176.559 176.300 -0.093 0.000 1.121 202 D CA -0.319 53.724 54.000 0.071 0.000 0.853 202 D CB 0.591 41.506 40.800 0.192 0.000 1.043 202 D HN 0.268 nan 8.370 nan 0.000 0.500 203 F N 1.380 121.357 119.950 0.044 0.000 2.816 203 F HA -0.046 4.481 4.527 0.000 0.000 0.302 203 F C 2.515 178.436 175.800 0.203 0.000 1.178 203 F CA 0.064 58.050 58.000 -0.024 0.000 1.421 203 F CB -0.122 38.685 39.000 -0.322 0.000 1.114 203 F HN 0.324 nan 8.300 nan 0.000 0.573 204 S N -1.666 114.148 115.700 0.191 0.000 2.481 204 S HA -0.091 4.379 4.470 0.000 0.000 0.231 204 S C 0.612 175.200 174.600 -0.021 0.000 0.996 204 S CA 0.326 58.585 58.200 0.098 0.000 0.942 204 S CB -0.663 62.506 63.200 -0.051 0.000 0.768 204 S HN 0.274 nan 8.310 nan 0.000 0.520 205 H N 2.349 121.524 119.070 0.175 0.000 2.620 205 H HA 0.276 4.832 4.556 0.000 0.000 0.313 205 H C -1.918 173.483 175.328 0.120 0.000 1.075 205 H CA -2.067 54.053 56.048 0.120 0.000 1.397 205 H CB 0.898 30.723 29.762 0.104 0.000 1.446 205 H HN 0.157 nan 8.280 nan 0.000 0.493 206 P HA -0.172 nan 4.420 nan 0.000 0.217 206 P C 1.506 178.889 177.300 0.138 0.000 1.150 206 P CA 1.226 64.433 63.100 0.178 0.000 0.832 206 P CB 0.455 32.236 31.700 0.134 0.000 0.787 207 E N -0.326 119.948 120.200 0.123 0.000 2.153 207 E HA -0.108 4.242 4.350 0.000 0.000 0.194 207 E C 1.956 178.513 176.600 -0.072 0.000 0.988 207 E CA 1.193 57.638 56.400 0.075 0.000 0.811 207 E CB -1.541 28.239 29.700 0.134 0.000 0.746 207 E HN 0.131 nan 8.360 nan 0.000 0.466 208 V N 1.733 121.593 119.914 -0.090 0.000 2.379 208 V HA -0.238 3.882 4.120 0.000 0.000 0.245 208 V C 2.614 178.618 176.094 -0.151 0.000 1.044 208 V CA 1.873 63.990 62.300 -0.304 0.000 1.036 208 V CB -0.619 31.054 31.823 -0.250 0.000 0.664 208 V HN 0.197 nan 8.190 nan 0.000 0.453 209 Q N -0.208 119.616 119.800 0.040 0.000 2.061 209 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 209 Q C 2.046 178.217 176.000 0.285 0.000 0.984 209 Q CA 1.991 57.956 55.803 0.271 0.000 0.846 209 Q CB -0.256 28.740 28.738 0.429 0.000 0.902 209 Q HN 0.627 nan 8.270 nan 0.000 0.421 210 D N 0.003 120.477 120.400 0.124 0.000 2.149 210 D HA -0.141 4.500 4.640 0.000 0.000 0.201 210 D C 1.797 178.100 176.300 0.005 0.000 0.972 210 D CA 0.928 54.961 54.000 0.053 0.000 0.835 210 D CB -0.087 40.738 40.800 0.041 0.000 0.966 210 D HN 0.182 nan 8.370 nan 0.000 0.476 211 E N 1.253 121.371 120.200 -0.137 0.000 2.051 211 E HA -0.120 4.230 4.350 0.000 0.000 0.192 211 E C 2.158 178.762 176.600 0.007 0.000 0.991 211 E CA 0.903 57.129 56.400 -0.289 0.000 0.799 211 E CB -0.494 28.552 29.700 -1.090 0.000 0.748 211 E HN 0.246 nan 8.360 nan 0.000 0.449 212 L N -0.046 121.251 121.223 0.124 0.000 2.217 212 L HA -0.074 4.266 4.340 0.000 0.000 0.211 212 L C 2.515 179.787 176.870 0.671 0.000 1.107 212 L CA 1.097 56.190 54.840 0.422 0.000 0.783 212 L CB -0.283 42.025 42.059 0.414 0.000 0.919 212 L HN 0.082 nan 8.230 nan 0.000 0.442 213 K N -0.109 120.549 120.400 0.430 0.000 2.025 213 K HA -0.137 4.184 4.320 0.000 0.000 0.207 213 K C 1.687 178.343 176.600 0.093 0.000 1.049 213 K CA 1.323 57.666 56.287 0.093 0.000 0.933 213 K CB -0.055 32.188 32.500 -0.427 0.000 0.714 213 K HN 0.222 nan 8.250 nan 0.000 0.438 214 D N -0.023 120.460 120.400 0.139 0.000 2.117 214 D HA -0.175 4.465 4.640 0.000 0.000 0.198 214 D C 1.536 178.009 176.300 0.288 0.000 0.982 214 D CA 0.785 54.909 54.000 0.207 0.000 0.828 214 D CB -0.266 40.645 40.800 0.184 0.000 0.967 214 D HN 0.299 nan 8.370 nan 0.000 0.464 215 W N 2.276 123.698 121.300 0.205 0.000 2.358 215 W HA -0.092 4.568 4.660 0.000 0.000 0.303 215 W C 2.278 178.967 176.519 0.284 0.000 1.208 215 W CA 2.271 59.696 57.345 0.134 0.000 1.274 215 W CB -0.725 28.622 29.460 -0.188 0.000 1.138 215 W HN -0.031 nan 8.180 nan 0.000 0.515 216 G N -0.198 108.574 108.800 -0.046 0.000 2.476 216 G HA2 -0.404 3.556 3.960 0.000 0.000 0.218 216 G HA3 -0.404 3.556 3.960 0.000 0.000 0.218 216 G C 1.647 176.402 174.900 -0.242 0.000 1.164 216 G CA 1.588 46.547 45.100 -0.235 0.000 0.768 216 G HN 0.380 nan 8.290 nan 0.000 0.560 217 S N -0.707 114.941 115.700 -0.087 0.000 2.368 217 S HA -0.135 4.335 4.470 0.000 0.000 0.224 217 S C 1.959 176.542 174.600 -0.028 0.000 1.029 217 S CA 1.542 59.714 58.200 -0.047 0.000 0.988 217 S CB -0.432 62.792 63.200 0.041 0.000 0.838 217 S HN 0.614 nan 8.310 nan 0.000 0.462 218 W N 1.200 122.429 121.300 -0.119 0.000 2.335 218 W HA -0.153 4.507 4.660 0.000 0.000 0.311 218 W C 1.792 178.228 176.519 -0.139 0.000 1.213 218 W CA 1.651 58.952 57.345 -0.073 0.000 1.274 218 W CB -0.873 28.624 29.460 0.063 0.000 1.148 218 W HN 0.370 nan 8.180 nan 0.000 0.498 219 F N 1.542 121.184 119.950 -0.514 0.000 2.069 219 F HA -0.217 4.310 4.527 0.000 0.000 0.298 219 F C 2.463 177.977 175.800 -0.476 0.000 1.113 219 F CA 2.676 60.269 58.000 -0.678 0.000 1.214 219 F CB -1.083 37.397 39.000 -0.867 0.000 0.978 219 F HN -0.216 nan 8.300 nan 0.000 0.474 220 T N 0.226 114.613 114.554 -0.279 0.000 2.635 220 T HA -0.218 4.132 4.350 0.000 0.000 0.267 220 T C 1.492 175.995 174.700 -0.328 0.000 1.040 220 T CA 1.835 63.797 62.100 -0.230 0.000 1.156 220 T CB -0.484 68.359 68.868 -0.042 0.000 0.863 220 T HN 0.235 nan 8.240 nan 0.000 0.430 221 D N 0.462 120.672 120.400 -0.318 0.000 2.144 221 D HA -0.058 4.583 4.640 0.000 0.000 0.200 221 D C 2.218 178.277 176.300 -0.401 0.000 0.978 221 D CA 0.899 54.719 54.000 -0.299 0.000 0.833 221 D CB -0.384 40.283 40.800 -0.223 0.000 0.961 221 D HN 0.340 nan 8.370 nan 0.000 0.470 222 E N 0.274 120.089 120.200 -0.641 0.000 2.077 222 E HA -0.060 4.290 4.350 0.000 0.000 0.193 222 E C 1.673 177.969 176.600 -0.506 0.000 0.989 222 E CA 0.810 56.797 56.400 -0.689 0.000 0.800 222 E CB -0.063 28.909 29.700 -1.214 0.000 0.746 222 E HN 0.255 nan 8.360 nan 0.000 0.452 223 L N -0.157 120.733 121.223 -0.555 0.000 2.640 223 L HA 0.174 4.514 4.340 0.000 0.000 0.230 223 L C 0.173 176.831 176.870 -0.353 0.000 1.123 223 L CA 0.098 54.660 54.840 -0.462 0.000 0.900 223 L CB 0.092 41.794 42.059 -0.596 0.000 1.146 223 L HN 0.081 nan 8.230 nan 0.000 0.484 224 D N 1.645 121.855 120.400 -0.317 0.000 2.697 224 D HA -0.203 4.438 4.640 0.000 0.000 0.238 224 D C -0.015 176.153 176.300 -0.220 0.000 1.152 224 D CA 0.511 54.371 54.000 -0.233 0.000 0.666 224 D CB -0.907 39.781 40.800 -0.187 0.000 1.037 224 D HN 0.170 nan 8.370 nan 0.000 0.423 225 L N 0.255 121.327 121.223 -0.253 0.000 2.467 225 L HA 0.145 4.485 4.340 0.000 0.000 0.270 225 L C 1.632 178.402 176.870 -0.167 0.000 1.205 225 L CA 0.020 54.732 54.840 -0.213 0.000 0.828 225 L CB 0.372 42.287 42.059 -0.240 0.000 1.101 225 L HN 0.048 nan 8.230 nan 0.000 0.479 226 D N 0.993 121.349 120.400 -0.073 0.000 2.398 226 D HA 0.277 4.917 4.640 0.000 0.000 0.210 226 D C 0.582 176.957 176.300 0.126 0.000 1.094 226 D CA 0.376 54.389 54.000 0.023 0.000 0.839 226 D CB 1.381 42.215 40.800 0.058 0.000 0.963 226 D HN 0.739 nan 8.370 nan 0.000 0.506 227 G N -0.119 108.644 108.800 -0.061 0.000 2.324 227 G HA2 0.327 4.287 3.960 0.000 0.000 0.293 227 G HA3 0.327 4.287 3.960 0.000 0.000 0.293 227 G C -2.093 172.544 174.900 -0.439 0.000 1.297 227 G CA -0.960 43.939 45.100 -0.335 0.000 0.853 227 G HN 0.039 nan 8.290 nan 0.000 0.535 228 Y N -0.931 119.385 120.300 0.026 0.000 2.615 228 Y HA 0.833 5.383 4.550 0.000 0.000 0.341 228 Y C 0.160 176.020 175.900 -0.066 0.000 1.089 228 Y CA -1.228 56.937 58.100 0.109 0.000 1.049 228 Y CB 2.060 40.657 38.460 0.228 0.000 1.296 228 Y HN 0.517 nan 8.280 nan 0.000 0.470 229 R N 2.625 123.221 120.500 0.159 0.000 2.337 229 R HA 0.452 4.792 4.340 0.000 0.000 0.319 229 R C -1.992 174.343 176.300 0.057 0.000 0.954 229 R CA -0.464 55.581 56.100 -0.091 0.000 0.840 229 R CB 0.466 30.485 30.300 -0.469 0.000 1.164 229 R HN 0.867 nan 8.270 nan 0.000 0.472 230 L N 4.085 125.315 121.223 0.011 0.000 2.283 230 L HA 0.209 4.549 4.340 0.000 0.000 0.287 230 L C 0.390 177.280 176.870 0.033 0.000 1.073 230 L CA -0.569 54.268 54.840 -0.004 0.000 0.822 230 L CB 0.855 42.872 42.059 -0.070 0.000 1.186 230 L HN 0.509 nan 8.230 nan 0.000 0.436 231 D N 3.376 123.826 120.400 0.084 0.000 2.389 231 D HA 0.324 4.964 4.640 0.000 0.000 0.247 231 D C 0.852 177.181 176.300 0.048 0.000 1.128 231 D CA 0.449 54.529 54.000 0.134 0.000 0.884 231 D CB 1.126 42.097 40.800 0.285 0.000 1.194 231 D HN 0.717 nan 8.370 nan 0.000 0.441 232 A N 3.420 126.260 122.820 0.034 0.000 2.715 232 A HA -0.240 4.080 4.320 0.000 0.000 0.301 232 A C 1.601 179.126 177.584 -0.099 0.000 1.515 232 A CA 1.228 53.275 52.037 0.017 0.000 0.816 232 A CB -2.349 16.739 19.000 0.147 0.000 1.004 232 A HN 0.772 nan 8.150 nan 0.000 0.483 233 I N -2.238 118.216 120.570 -0.192 0.000 2.850 233 I HA -0.225 3.945 4.170 0.000 0.000 0.266 233 I C 1.861 177.737 176.117 -0.402 0.000 1.257 233 I CA 1.945 63.096 61.300 -0.249 0.000 1.465 233 I CB -0.427 37.429 38.000 -0.241 0.000 1.091 233 I HN 0.623 nan 8.210 nan 0.000 0.467 234 K N 0.513 120.442 120.400 -0.785 0.000 2.432 234 K HA -0.077 4.243 4.320 0.000 0.000 0.196 234 K C 1.262 177.499 176.600 -0.606 0.000 1.038 234 K CA 0.967 56.623 56.287 -1.052 0.000 0.986 234 K CB -0.323 31.066 32.500 -1.851 0.000 0.782 234 K HN 0.488 nan 8.250 nan 0.000 0.485 235 H N 0.184 119.104 119.070 -0.251 0.000 2.622 235 H HA 0.292 4.848 4.556 0.000 0.000 0.269 235 H C 0.175 175.473 175.328 -0.050 0.000 0.977 235 H CA -0.086 55.862 56.048 -0.166 0.000 1.179 235 H CB 0.467 30.089 29.762 -0.233 0.000 1.458 235 H HN 0.127 nan 8.280 nan 0.000 0.531 236 I N 4.256 124.837 120.570 0.020 0.000 2.359 236 I HA 0.179 4.349 4.170 0.000 0.000 0.294 236 I C -2.112 173.958 176.117 -0.079 0.000 0.987 236 I CA -2.244 59.011 61.300 -0.075 0.000 1.225 236 I CB 1.932 39.816 38.000 -0.194 0.000 1.366 236 I HN -0.223 nan 8.210 nan 0.000 0.466 237 P HA -0.097 nan 4.420 nan 0.000 0.258 237 P C 0.502 177.642 177.300 -0.267 0.000 1.172 237 P CA 0.241 63.161 63.100 -0.301 0.000 0.762 237 P CB 0.232 31.698 31.700 -0.390 0.000 0.764 238 F N 3.369 123.196 119.950 -0.205 0.000 2.091 238 F HA -0.183 4.344 4.527 0.000 0.000 0.299 238 F C 2.491 178.148 175.800 -0.238 0.000 1.103 238 F CA 0.748 58.641 58.000 -0.178 0.000 1.228 238 F CB -2.137 36.759 39.000 -0.173 0.000 0.984 238 F HN 0.524 nan 8.300 nan 0.000 0.477 239 W N -0.449 120.914 121.300 0.104 0.000 2.342 239 W HA -0.298 4.362 4.660 0.000 0.000 0.297 239 W C 2.242 178.795 176.519 0.057 0.000 1.213 239 W CA 1.275 58.650 57.345 0.051 0.000 1.251 239 W CB -1.933 27.568 29.460 0.068 0.000 1.136 239 W HN 0.185 nan 8.180 nan 0.000 0.526 240 Y N 2.859 122.552 120.300 -1.010 0.000 2.220 240 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 240 Y C 2.843 178.532 175.900 -0.352 0.000 1.129 240 Y CA 3.046 60.615 58.100 -0.885 0.000 1.161 240 Y CB -0.730 36.829 38.460 -1.502 0.000 0.997 240 Y HN -0.162 nan 8.280 nan 0.000 0.522 241 T N -0.976 113.355 114.554 -0.372 0.000 2.720 241 T HA -0.246 4.104 4.350 0.000 0.000 0.268 241 T C 2.169 176.783 174.700 -0.142 0.000 1.037 241 T CA 1.691 63.654 62.100 -0.229 0.000 1.144 241 T CB -0.654 68.163 68.868 -0.086 0.000 0.864 241 T HN 0.385 nan 8.240 nan 0.000 0.444 242 S N 0.811 116.420 115.700 -0.152 0.000 2.356 242 S HA -0.178 4.292 4.470 0.000 0.000 0.223 242 S C 1.831 176.387 174.600 -0.073 0.000 1.032 242 S CA 1.444 59.579 58.200 -0.108 0.000 1.005 242 S CB -0.584 62.553 63.200 -0.105 0.000 0.867 242 S HN 0.384 nan 8.310 nan 0.000 0.449 243 D N -0.211 120.136 120.400 -0.089 0.000 2.123 243 D HA -0.125 4.515 4.640 0.000 0.000 0.196 243 D C 1.440 177.671 176.300 -0.115 0.000 0.992 243 D CA 1.107 55.068 54.000 -0.065 0.000 0.833 243 D CB -0.488 40.307 40.800 -0.009 0.000 0.954 243 D HN 0.640 nan 8.370 nan 0.000 0.455 244 W N 1.541 122.546 121.300 -0.492 0.000 2.355 244 W HA -0.220 4.440 4.660 0.000 0.000 0.309 244 W C 2.262 178.689 176.519 -0.153 0.000 1.206 244 W CA 1.293 58.404 57.345 -0.390 0.000 1.284 244 W CB -0.400 28.732 29.460 -0.547 0.000 1.145 244 W HN -0.245 nan 8.180 nan 0.000 0.502 245 V N 1.174 121.145 119.914 0.096 0.000 2.295 245 V HA -0.334 3.786 4.120 0.000 0.000 0.246 245 V C 2.407 178.445 176.094 -0.094 0.000 1.049 245 V CA 2.406 64.718 62.300 0.019 0.000 1.024 245 V CB -0.922 30.945 31.823 0.074 0.000 0.648 245 V HN 0.167 nan 8.190 nan 0.000 0.447 246 R N -0.857 119.604 120.500 -0.066 0.000 2.096 246 R HA -0.205 4.135 4.340 0.000 0.000 0.235 246 R C 2.320 178.563 176.300 -0.094 0.000 1.127 246 R CA 1.859 57.921 56.100 -0.063 0.000 0.968 246 R CB -0.522 29.760 30.300 -0.031 0.000 0.861 246 R HN 0.679 nan 8.270 nan 0.000 0.440 247 H N 0.714 119.661 119.070 -0.205 0.000 2.353 247 H HA -0.073 4.483 4.556 0.000 0.000 0.300 247 H C 1.975 177.133 175.328 -0.283 0.000 1.090 247 H CA 1.537 57.450 56.048 -0.226 0.000 1.327 247 H CB 0.237 29.841 29.762 -0.263 0.000 1.383 247 H HN 0.042 nan 8.280 nan 0.000 0.508 248 Q N 0.509 120.071 119.800 -0.398 0.000 2.079 248 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 248 Q C 2.464 178.325 176.000 -0.231 0.000 0.974 248 Q CA 1.267 56.838 55.803 -0.386 0.000 0.840 248 Q CB -0.274 28.177 28.738 -0.478 0.000 0.898 248 Q HN 0.515 nan 8.270 nan 0.000 0.430 249 R N 0.538 120.936 120.500 -0.170 0.000 2.148 249 R HA -0.034 4.307 4.340 0.000 0.000 0.227 249 R C 2.067 178.283 176.300 -0.140 0.000 1.103 249 R CA 0.815 56.844 56.100 -0.118 0.000 0.983 249 R CB -0.093 30.160 30.300 -0.079 0.000 0.874 249 R HN 0.302 nan 8.270 nan 0.000 0.451 250 N N 0.523 119.110 118.700 -0.188 0.000 2.171 250 N HA -0.135 4.606 4.740 0.000 0.000 0.184 250 N C 1.252 176.635 175.510 -0.212 0.000 1.021 250 N CA 1.022 53.961 53.050 -0.186 0.000 0.854 250 N CB 0.273 38.636 38.487 -0.208 0.000 0.994 250 N HN 0.179 nan 8.380 nan 0.000 0.426 251 E N 0.582 120.599 120.200 -0.304 0.000 2.208 251 E HA 0.040 4.390 4.350 0.000 0.000 0.193 251 E C 0.384 176.888 176.600 -0.161 0.000 0.988 251 E CA 0.108 56.356 56.400 -0.253 0.000 0.828 251 E CB -0.045 29.458 29.700 -0.327 0.000 0.763 251 E HN 0.288 nan 8.360 nan 0.000 0.478 252 A N 1.358 124.088 122.820 -0.150 0.000 2.306 252 A HA 0.227 4.547 4.320 0.000 0.000 0.314 252 A C 0.443 177.969 177.584 -0.096 0.000 1.164 252 A CA -0.571 51.397 52.037 -0.115 0.000 0.822 252 A CB 0.787 19.720 19.000 -0.112 0.000 1.130 252 A HN -0.166 nan 8.150 nan 0.000 0.496 253 D N 0.338 120.688 120.400 -0.083 0.000 2.162 253 D HA -0.062 4.578 4.640 0.000 0.000 0.205 253 D C 0.931 177.192 176.300 -0.064 0.000 0.964 253 D CA 0.828 54.787 54.000 -0.069 0.000 0.847 253 D CB -0.012 40.752 40.800 -0.060 0.000 0.988 253 D HN 0.783 nan 8.370 nan 0.000 0.480 254 Q N 1.953 121.710 119.800 -0.071 0.000 2.454 254 Q HA 0.016 4.356 4.340 0.000 0.000 0.247 254 Q C -0.198 175.767 176.000 -0.058 0.000 1.028 254 Q CA 0.172 55.937 55.803 -0.063 0.000 0.910 254 Q CB 0.833 29.527 28.738 -0.073 0.000 1.276 254 Q HN -0.005 nan 8.270 nan 0.000 0.489 255 D N 1.270 121.647 120.400 -0.039 0.000 2.382 255 D HA 0.299 4.940 4.640 0.000 0.000 0.240 255 D C -0.384 175.899 176.300 -0.028 0.000 1.146 255 D CA 0.117 54.103 54.000 -0.023 0.000 0.897 255 D CB 0.690 41.491 40.800 0.002 0.000 1.197 255 D HN 0.380 nan 8.370 nan 0.000 0.432 256 L N 2.481 123.683 121.223 -0.035 0.000 2.406 256 L HA 0.288 4.628 4.340 0.000 0.000 0.270 256 L C -0.418 176.425 176.870 -0.045 0.000 0.982 256 L CA -0.949 53.837 54.840 -0.090 0.000 0.843 256 L CB 1.295 43.255 42.059 -0.166 0.000 1.225 256 L HN 0.236 nan 8.230 nan 0.000 0.412 257 F N 4.757 124.610 119.950 -0.163 0.000 2.399 257 F HA 0.595 5.122 4.527 0.000 0.000 0.342 257 F C -0.450 175.173 175.800 -0.296 0.000 1.106 257 F CA -0.306 57.567 58.000 -0.213 0.000 1.196 257 F CB 1.154 39.995 39.000 -0.266 0.000 1.163 257 F HN 0.056 nan 8.300 nan 0.000 0.547 258 V N 7.169 126.358 119.914 -1.209 0.000 2.531 258 V HA 0.484 4.604 4.120 0.000 0.000 0.301 258 V C -1.086 174.357 176.094 -1.084 0.000 1.034 258 V CA -0.929 60.880 62.300 -0.817 0.000 0.865 258 V CB 1.530 33.191 31.823 -0.272 0.000 0.995 258 V HN 0.696 nan 8.190 nan 0.000 0.424 259 V N 4.462 123.924 119.914 -0.755 0.000 2.444 259 V HA 0.909 5.029 4.120 0.000 0.000 0.294 259 V C 0.336 176.175 176.094 -0.426 0.000 1.022 259 V CA 0.142 62.062 62.300 -0.634 0.000 0.850 259 V CB 1.608 33.018 31.823 -0.688 0.000 0.992 259 V HN 0.978 nan 8.190 nan 0.000 0.426 260 G N 3.939 112.555 108.800 -0.308 0.000 2.389 260 G HA2 0.474 4.434 3.960 0.000 0.000 0.328 260 G HA3 0.474 4.434 3.960 0.000 0.000 0.328 260 G C -0.615 174.272 174.900 -0.021 0.000 1.133 260 G CA -0.399 44.615 45.100 -0.142 0.000 0.891 260 G HN 0.763 nan 8.290 nan 0.000 0.485 261 E N 1.524 121.790 120.200 0.110 0.000 2.042 261 E HA 0.131 4.481 4.350 0.000 0.000 0.260 261 E C -1.417 175.236 176.600 0.088 0.000 0.975 261 E CA -0.631 55.940 56.400 0.284 0.000 0.799 261 E CB 0.613 30.463 29.700 0.251 0.000 1.131 261 E HN 0.420 nan 8.360 nan 0.000 0.423 262 Y N 5.324 125.583 120.300 -0.068 0.000 2.593 262 Y HA 0.136 4.686 4.550 0.000 0.000 0.331 262 Y C -0.784 175.082 175.900 -0.058 0.000 0.986 262 Y CA -0.975 56.988 58.100 -0.229 0.000 1.262 262 Y CB 0.386 38.563 38.460 -0.472 0.000 1.098 262 Y HN 0.525 nan 8.280 nan 0.000 0.506 263 W N 8.972 130.188 121.300 -0.139 0.000 2.510 263 W HA 0.331 4.991 4.660 0.000 0.000 0.388 263 W C -0.964 175.578 176.519 0.039 0.000 1.092 263 W CA -0.217 57.124 57.345 -0.007 0.000 1.562 263 W CB 0.221 29.645 29.460 -0.059 0.000 1.603 263 W HN 0.502 nan 8.180 nan 0.000 0.396 264 K N 3.722 124.031 120.400 -0.153 0.000 2.561 264 K HA 0.003 4.323 4.320 0.000 0.000 0.254 264 K C -0.759 175.727 176.600 -0.190 0.000 0.942 264 K CA -0.524 55.718 56.287 -0.075 0.000 0.818 264 K CB 1.221 33.815 32.500 0.157 0.000 1.306 264 K HN 0.046 nan 8.250 nan 0.000 0.435 265 D N 2.971 123.217 120.400 -0.256 0.000 2.934 265 D HA 0.049 4.689 4.640 0.000 0.000 0.237 265 D C -1.181 175.038 176.300 -0.137 0.000 1.158 265 D CA 0.358 54.203 54.000 -0.258 0.000 0.971 265 D CB 0.128 40.606 40.800 -0.536 0.000 1.123 265 D HN 0.392 nan 8.370 nan 0.000 0.467 266 D N 1.504 121.851 120.400 -0.088 0.000 2.365 266 D HA -0.041 4.599 4.640 0.000 0.000 0.235 266 D C 0.774 177.044 176.300 -0.051 0.000 1.368 266 D CA -0.536 53.434 54.000 -0.050 0.000 1.001 266 D CB 1.342 42.130 40.800 -0.020 0.000 1.364 266 D HN 0.026 nan 8.370 nan 0.000 0.577 267 V N 4.019 123.910 119.914 -0.038 0.000 2.490 267 V HA -0.053 4.067 4.120 0.000 0.000 0.250 267 V C 2.053 178.141 176.094 -0.011 0.000 1.061 267 V CA 2.739 65.025 62.300 -0.023 0.000 1.064 267 V CB -0.187 31.637 31.823 0.001 0.000 0.670 267 V HN 0.650 nan 8.190 nan 0.000 0.461 268 G N -0.655 108.143 108.800 -0.002 0.000 2.421 268 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 268 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 268 G C 1.775 176.676 174.900 0.002 0.000 1.171 268 G CA 0.985 46.095 45.100 0.017 0.000 0.775 268 G HN 0.717 nan 8.290 nan 0.000 0.543 269 A N 0.214 123.012 122.820 -0.037 0.000 1.933 269 A HA 0.084 4.404 4.320 0.000 0.000 0.218 269 A C 2.347 179.748 177.584 -0.304 0.000 1.175 269 A CA 1.433 53.425 52.037 -0.076 0.000 0.628 269 A CB -0.348 18.637 19.000 -0.025 0.000 0.814 269 A HN 0.299 nan 8.150 nan 0.000 0.444 270 L N -0.111 120.911 121.223 -0.335 0.000 2.093 270 L HA -0.116 4.224 4.340 0.000 0.000 0.208 270 L C 2.372 179.035 176.870 -0.344 0.000 1.085 270 L CA 1.880 56.453 54.840 -0.444 0.000 0.755 270 L CB -0.666 41.238 42.059 -0.258 0.000 0.904 270 L HN 0.470 nan 8.230 nan 0.000 0.435 271 E N -1.412 118.677 120.200 -0.185 0.000 2.107 271 E HA -0.231 4.119 4.350 0.000 0.000 0.191 271 E C 2.067 178.522 176.600 -0.241 0.000 0.982 271 E CA 1.007 57.293 56.400 -0.189 0.000 0.809 271 E CB -0.245 29.510 29.700 0.092 0.000 0.756 271 E HN 0.380 nan 8.360 nan 0.000 0.459 272 F N 0.804 120.610 119.950 -0.241 0.000 2.134 272 F HA -0.246 4.281 4.527 0.000 0.000 0.299 272 F C 2.174 177.767 175.800 -0.346 0.000 1.097 272 F CA 1.298 59.177 58.000 -0.202 0.000 1.264 272 F CB -0.433 38.509 39.000 -0.096 0.000 1.001 272 F HN -0.012 nan 8.300 nan 0.000 0.479 273 Y N 0.611 120.509 120.300 -0.671 0.000 2.181 273 Y HA -0.210 4.341 4.550 0.000 0.000 0.288 273 Y C 2.134 177.488 175.900 -0.910 0.000 1.146 273 Y CA 2.009 59.541 58.100 -0.947 0.000 1.164 273 Y CB -0.576 37.262 38.460 -1.037 0.000 0.982 273 Y HN 0.106 nan 8.280 nan 0.000 0.515 274 L N -0.264 120.417 121.223 -0.904 0.000 2.083 274 L HA -0.251 4.089 4.340 0.000 0.000 0.209 274 L C 2.172 178.112 176.870 -1.550 0.000 1.083 274 L CA 1.473 55.503 54.840 -1.350 0.000 0.752 274 L CB -0.584 40.276 42.059 -1.999 0.000 0.899 274 L HN 0.225 nan 8.230 nan 0.000 0.433 275 D N -0.182 119.522 120.400 -1.160 0.000 2.097 275 D HA -0.174 4.466 4.640 0.000 0.000 0.195 275 D C 2.143 178.094 176.300 -0.582 0.000 0.989 275 D CA 1.065 54.694 54.000 -0.620 0.000 0.827 275 D CB -0.009 40.621 40.800 -0.282 0.000 0.966 275 D HN 0.291 nan 8.370 nan 0.000 0.456 276 E N 0.028 119.759 120.200 -0.781 0.000 2.153 276 E HA -0.110 4.240 4.350 0.000 0.000 0.194 276 E C 1.852 178.110 176.600 -0.569 0.000 0.988 276 E CA 0.605 56.613 56.400 -0.653 0.000 0.811 276 E CB -0.093 29.133 29.700 -0.789 0.000 0.746 276 E HN 0.345 nan 8.360 nan 0.000 0.466 277 M N -0.039 119.120 119.600 -0.734 0.000 2.561 277 M HA 0.034 4.514 4.480 0.000 0.000 0.238 277 M C 0.376 176.463 176.300 -0.355 0.000 1.131 277 M CA 0.163 55.132 55.300 -0.553 0.000 1.046 277 M CB -1.024 31.194 32.600 -0.637 0.000 1.532 277 M HN -0.005 nan 8.290 nan 0.000 0.497 278 N N 0.218 118.719 118.700 -0.332 0.000 2.747 278 N HA -0.225 4.515 4.740 0.000 0.000 0.249 278 N C -1.024 174.509 175.510 0.038 0.000 1.107 278 N CA 0.866 53.868 53.050 -0.079 0.000 0.707 278 N CB -1.451 37.012 38.487 -0.039 0.000 1.054 278 N HN 0.500 nan 8.380 nan 0.000 0.555 279 W N -1.940 119.192 121.300 -0.279 0.000 4.973 279 W HA -0.258 4.402 4.660 0.000 0.000 0.350 279 W C 0.820 177.266 176.519 -0.121 0.000 1.280 279 W CA 0.731 57.881 57.345 -0.325 0.000 0.854 279 W CB -2.068 27.111 29.460 -0.468 0.000 2.367 279 W HN 0.450 nan 8.180 nan 0.000 1.511 280 E N -0.233 119.957 120.200 -0.017 0.000 2.463 280 E HA 0.078 4.429 4.350 0.000 0.000 0.191 280 E C 1.068 177.655 176.600 -0.022 0.000 1.083 280 E CA 0.765 57.172 56.400 0.010 0.000 0.872 280 E CB -0.166 29.512 29.700 -0.036 0.000 0.966 280 E HN 0.480 nan 8.360 nan 0.000 0.491 281 M N -3.578 116.009 119.600 -0.022 0.000 2.880 281 M HA 0.501 4.981 4.480 0.000 0.000 0.269 281 M C -1.058 175.237 176.300 -0.009 0.000 1.248 281 M CA -0.945 54.290 55.300 -0.109 0.000 0.821 281 M CB 1.936 34.436 32.600 -0.166 0.000 1.650 281 M HN -0.349 nan 8.290 nan 0.000 0.479 282 S N 0.523 116.137 115.700 -0.143 0.000 2.664 282 S HA 0.883 5.353 4.470 0.000 0.000 0.304 282 S C -0.961 173.556 174.600 -0.137 0.000 1.099 282 S CA -0.857 57.333 58.200 -0.017 0.000 1.003 282 S CB 1.571 64.823 63.200 0.087 0.000 1.092 282 S HN 0.559 nan 8.310 nan 0.000 0.525 283 L N 1.238 122.414 121.223 -0.079 0.000 2.354 283 L HA 0.577 4.917 4.340 0.000 0.000 0.264 283 L C -1.122 175.703 176.870 -0.075 0.000 1.008 283 L CA -0.822 53.946 54.840 -0.119 0.000 0.819 283 L CB 1.156 43.174 42.059 -0.069 0.000 1.339 283 L HN 0.529 nan 8.230 nan 0.000 0.420 284 F N 0.594 120.575 119.950 0.050 0.000 2.529 284 F HA -0.013 4.514 4.527 0.000 0.000 0.365 284 F C 1.103 177.020 175.800 0.195 0.000 1.102 284 F CA 0.047 58.128 58.000 0.136 0.000 1.271 284 F CB 0.191 39.209 39.000 0.031 0.000 1.120 284 F HN 0.374 nan 8.300 nan 0.000 0.579 285 D N 3.710 124.398 120.400 0.480 0.000 2.551 285 D HA 0.080 4.720 4.640 0.000 0.000 0.223 285 D C 1.090 177.466 176.300 0.127 0.000 1.144 285 D CA 0.184 54.311 54.000 0.212 0.000 1.025 285 D CB 0.356 41.216 40.800 0.100 0.000 1.085 285 D HN 0.294 nan 8.370 nan 0.000 0.506 286 V N 4.310 124.264 119.914 0.067 0.000 2.343 286 V HA -0.150 3.970 4.120 0.000 0.000 0.247 286 V C -0.690 175.312 176.094 -0.153 0.000 1.051 286 V CA 1.319 63.500 62.300 -0.198 0.000 1.036 286 V CB -1.073 30.434 31.823 -0.527 0.000 0.654 286 V HN 0.420 nan 8.190 nan 0.000 0.451 287 P HA -0.149 nan 4.420 nan 0.000 0.215 287 P C 1.929 179.140 177.300 -0.147 0.000 1.153 287 P CA 1.130 64.189 63.100 -0.069 0.000 0.853 287 P CB -0.053 31.601 31.700 -0.077 0.000 0.788 288 L N 0.050 121.111 121.223 -0.270 0.000 2.093 288 L HA -0.136 4.204 4.340 0.000 0.000 0.208 288 L C 1.994 178.437 176.870 -0.713 0.000 1.085 288 L CA 1.905 56.431 54.840 -0.523 0.000 0.755 288 L CB -1.640 40.105 42.059 -0.523 0.000 0.904 288 L HN -0.093 nan 8.230 nan 0.000 0.435 289 N N -1.537 116.799 118.700 -0.607 0.000 2.104 289 N HA -0.287 4.453 4.740 0.000 0.000 0.190 289 N C 1.801 177.060 175.510 -0.418 0.000 1.024 289 N CA 1.877 54.545 53.050 -0.637 0.000 0.853 289 N CB -0.401 37.584 38.487 -0.836 0.000 1.008 289 N HN 0.443 nan 8.380 nan 0.000 0.424 290 Y N 0.164 120.351 120.300 -0.188 0.000 2.373 290 Y HA 0.050 4.600 4.550 0.000 0.000 0.293 290 Y C 2.048 177.925 175.900 -0.039 0.000 1.129 290 Y CA 0.751 58.835 58.100 -0.026 0.000 1.226 290 Y CB -0.247 38.194 38.460 -0.033 0.000 1.000 290 Y HN 0.182 nan 8.280 nan 0.000 0.549 291 N N -0.463 118.192 118.700 -0.075 0.000 2.106 291 N HA -0.156 4.584 4.740 0.000 0.000 0.188 291 N C 1.572 176.983 175.510 -0.165 0.000 1.029 291 N CA 1.314 54.294 53.050 -0.117 0.000 0.848 291 N CB -0.699 37.643 38.487 -0.242 0.000 1.007 291 N HN 0.163 nan 8.380 nan 0.000 0.423 292 F N 0.217 120.076 119.950 -0.152 0.000 2.134 292 F HA -0.128 4.399 4.527 0.000 0.000 0.299 292 F C 2.280 177.895 175.800 -0.307 0.000 1.097 292 F CA 0.441 58.325 58.000 -0.194 0.000 1.264 292 F CB -1.240 37.690 39.000 -0.118 0.000 1.001 292 F HN 0.089 nan 8.300 nan 0.000 0.479 293 Y N 1.156 121.389 120.300 -0.112 0.000 2.145 293 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 293 Y C 2.566 178.382 175.900 -0.140 0.000 1.145 293 Y CA 1.523 59.547 58.100 -0.127 0.000 1.148 293 Y CB -0.574 37.834 38.460 -0.087 0.000 0.981 293 Y HN -0.077 nan 8.280 nan 0.000 0.507 294 R N -0.267 120.143 120.500 -0.151 0.000 2.091 294 R HA -0.197 4.143 4.340 0.000 0.000 0.238 294 R C 2.501 178.567 176.300 -0.390 0.000 1.136 294 R CA 1.394 57.374 56.100 -0.199 0.000 0.959 294 R CB -0.681 29.640 30.300 0.034 0.000 0.856 294 R HN 0.440 nan 8.270 nan 0.000 0.437 295 A N 0.084 122.411 122.820 -0.821 0.000 1.873 295 A HA -0.179 4.141 4.320 0.000 0.000 0.215 295 A C 2.178 179.254 177.584 -0.846 0.000 1.186 295 A CA 1.806 53.083 52.037 -1.267 0.000 0.616 295 A CB -0.689 17.192 19.000 -1.865 0.000 0.823 295 A HN 0.326 nan 8.150 nan 0.000 0.442 296 S N -1.093 114.062 115.700 -0.909 0.000 2.370 296 S HA -0.203 4.267 4.470 0.000 0.000 0.226 296 S C 2.198 176.785 174.600 -0.021 0.000 1.033 296 S CA 1.676 59.597 58.200 -0.465 0.000 1.011 296 S CB -0.350 62.655 63.200 -0.325 0.000 0.852 296 S HN 0.578 nan 8.310 nan 0.000 0.457 297 Q N 0.546 120.210 119.800 -0.228 0.000 2.083 297 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 297 Q C 2.264 178.240 176.000 -0.040 0.000 0.969 297 Q CA 1.314 57.016 55.803 -0.168 0.000 0.838 297 Q CB -0.548 27.934 28.738 -0.426 0.000 0.900 297 Q HN 0.762 nan 8.270 nan 0.000 0.436 298 Q N -0.292 119.491 119.800 -0.029 0.000 2.123 298 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 298 Q C 0.397 176.463 176.000 0.110 0.000 0.966 298 Q CA 1.093 56.933 55.803 0.062 0.000 0.845 298 Q CB 0.225 29.049 28.738 0.144 0.000 0.907 298 Q HN 0.339 nan 8.270 nan 0.000 0.439 299 G N -1.893 107.026 108.800 0.198 0.000 2.526 299 G HA2 -0.219 3.741 3.960 0.000 0.000 0.250 299 G HA3 -0.219 3.741 3.960 0.000 0.000 0.250 299 G C 0.465 175.548 174.900 0.305 0.000 1.289 299 G CA -0.269 44.948 45.100 0.196 0.000 0.947 299 G HN 0.405 nan 8.290 nan 0.000 0.517 300 G N -0.138 108.780 108.800 0.196 0.000 2.479 300 G HA2 0.111 4.071 3.960 0.000 0.000 0.220 300 G HA3 0.111 4.071 3.960 0.000 0.000 0.220 300 G C 2.176 177.252 174.900 0.293 0.000 1.115 300 G CA 2.352 47.628 45.100 0.292 0.000 0.757 300 G HN 2.063 nan 8.290 nan 0.000 0.560 301 S N -0.962 114.865 115.700 0.211 0.000 2.474 301 S HA -0.016 4.454 4.470 0.000 0.000 0.235 301 S C 1.039 175.756 174.600 0.195 0.000 0.997 301 S CA -0.226 58.072 58.200 0.164 0.000 0.949 301 S CB -0.426 62.827 63.200 0.089 0.000 0.766 301 S HN 0.382 nan 8.310 nan 0.000 0.517 302 Y N 3.560 123.945 120.300 0.142 0.000 2.721 302 Y HA 0.161 4.711 4.550 0.000 0.000 0.329 302 Y C 0.213 176.228 175.900 0.192 0.000 1.211 302 Y CA -0.422 57.756 58.100 0.130 0.000 1.512 302 Y CB 0.212 38.733 38.460 0.102 0.000 1.249 302 Y HN 0.078 nan 8.280 nan 0.000 0.549 303 D N 7.246 127.464 120.400 -0.303 0.000 2.359 303 D HA -0.001 4.639 4.640 0.000 0.000 0.250 303 D C 0.853 177.157 176.300 0.006 0.000 1.264 303 D CA -0.065 53.900 54.000 -0.058 0.000 0.911 303 D CB 0.623 41.360 40.800 -0.104 0.000 1.056 303 D HN 0.672 nan 8.370 nan 0.000 0.499 304 M N 3.105 122.916 119.600 0.351 0.000 2.435 304 M HA -0.120 4.360 4.480 0.000 0.000 0.262 304 M C 1.599 178.171 176.300 0.453 0.000 1.065 304 M CA 0.909 56.511 55.300 0.503 0.000 1.076 304 M CB -0.489 32.407 32.600 0.494 0.000 1.403 304 M HN 0.385 nan 8.290 nan 0.000 0.454 305 R N -0.098 120.594 120.500 0.321 0.000 2.237 305 R HA -0.073 4.267 4.340 0.000 0.000 0.219 305 R C 1.011 177.411 176.300 0.168 0.000 1.080 305 R CA 0.920 57.205 56.100 0.307 0.000 0.995 305 R CB -0.327 30.112 30.300 0.230 0.000 0.875 305 R HN 0.600 nan 8.270 nan 0.000 0.462 306 N N -0.114 118.652 118.700 0.111 0.000 2.236 306 N HA 0.021 4.761 4.740 0.000 0.000 0.196 306 N C 1.054 176.643 175.510 0.132 0.000 1.114 306 N CA -0.280 52.792 53.050 0.038 0.000 0.859 306 N CB 0.312 38.758 38.487 -0.069 0.000 0.982 306 N HN 0.006 nan 8.380 nan 0.000 0.493 307 I N 1.194 121.935 120.570 0.286 0.000 2.248 307 I HA -0.228 3.942 4.170 0.000 0.000 0.248 307 I C 1.356 177.487 176.117 0.023 0.000 1.107 307 I CA 1.607 63.097 61.300 0.317 0.000 1.373 307 I CB 0.102 38.389 38.000 0.479 0.000 1.055 307 I HN 0.205 nan 8.210 nan 0.000 0.418 308 L N -0.509 120.629 121.223 -0.143 0.000 2.585 308 L HA 0.139 4.479 4.340 0.000 0.000 0.226 308 L C 1.154 177.910 176.870 -0.191 0.000 1.113 308 L CA -0.211 54.482 54.840 -0.245 0.000 0.876 308 L CB -0.331 41.478 42.059 -0.417 0.000 1.072 308 L HN 0.025 nan 8.230 nan 0.000 0.468 309 R N 0.912 121.334 120.500 -0.130 0.000 2.484 309 R HA 0.213 4.553 4.340 0.000 0.000 0.293 309 R C 1.059 177.317 176.300 -0.071 0.000 1.023 309 R CA 1.064 57.109 56.100 -0.093 0.000 1.037 309 R CB 0.244 30.510 30.300 -0.058 0.000 0.951 309 R HN 0.275 nan 8.270 nan 0.000 0.418 310 G N 2.483 111.242 108.800 -0.069 0.000 2.176 310 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 310 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 310 G C -0.018 174.844 174.900 -0.063 0.000 0.979 310 G CA 0.336 45.405 45.100 -0.052 0.000 0.641 310 G HN 0.808 nan 8.290 nan 0.000 0.530 311 S N -0.588 115.057 115.700 -0.091 0.000 2.617 311 S HA 0.662 5.132 4.470 0.000 0.000 0.269 311 S C 1.362 175.933 174.600 -0.049 0.000 1.292 311 S CA 0.026 58.165 58.200 -0.101 0.000 1.010 311 S CB 1.918 65.020 63.200 -0.163 0.000 0.944 311 S HN 0.986 nan 8.310 nan 0.000 0.536 312 L N 2.671 123.884 121.223 -0.017 0.000 2.072 312 L HA 0.086 4.426 4.340 0.000 0.000 0.205 312 L C 2.444 179.353 176.870 0.065 0.000 1.079 312 L CA 1.528 56.404 54.840 0.059 0.000 0.752 312 L CB -0.839 41.269 42.059 0.082 0.000 0.906 312 L HN 0.741 nan 8.230 nan 0.000 0.436 313 V N -0.100 119.826 119.914 0.020 0.000 2.469 313 V HA -0.310 3.810 4.120 0.000 0.000 0.251 313 V C 2.543 178.612 176.094 -0.042 0.000 1.064 313 V CA 2.217 64.523 62.300 0.010 0.000 1.066 313 V CB -0.376 31.437 31.823 -0.016 0.000 0.667 313 V HN 0.745 nan 8.190 nan 0.000 0.461 314 E N -0.479 119.672 120.200 -0.080 0.000 2.106 314 E HA -0.147 4.203 4.350 0.000 0.000 0.192 314 E C 2.015 178.541 176.600 -0.122 0.000 0.984 314 E CA 1.386 57.716 56.400 -0.117 0.000 0.806 314 E CB -0.170 29.449 29.700 -0.135 0.000 0.750 314 E HN 0.680 nan 8.360 nan 0.000 0.458 315 A N -0.041 122.711 122.820 -0.113 0.000 1.924 315 A HA 0.036 4.356 4.320 0.000 0.000 0.211 315 A C 0.784 178.058 177.584 -0.517 0.000 1.198 315 A CA 0.440 52.316 52.037 -0.268 0.000 0.657 315 A CB 0.135 19.036 19.000 -0.166 0.000 0.852 315 A HN 0.297 nan 8.150 nan 0.000 0.454 316 H N -0.567 118.554 119.070 0.086 0.000 2.379 316 H HA 0.187 4.743 4.556 0.000 0.000 0.229 316 H C -2.083 173.337 175.328 0.153 0.000 1.423 316 H CA -1.343 54.797 56.048 0.153 0.000 1.375 316 H CB 0.663 30.622 29.762 0.329 0.000 1.592 316 H HN 0.338 nan 8.280 nan 0.000 0.507 317 P HA -0.209 nan 4.420 nan 0.000 0.217 317 P C 1.394 178.740 177.300 0.077 0.000 1.151 317 P CA 1.284 64.425 63.100 0.069 0.000 0.849 317 P CB 0.316 32.016 31.700 -0.000 0.000 0.787 318 M N -1.837 117.797 119.600 0.056 0.000 2.659 318 M HA -0.043 4.438 4.480 0.000 0.000 0.243 318 M C 1.101 177.251 176.300 -0.251 0.000 1.111 318 M CA 1.035 56.280 55.300 -0.092 0.000 1.070 318 M CB -0.480 32.026 32.600 -0.157 0.000 1.525 318 M HN 0.086 nan 8.290 nan 0.000 0.517 319 H N -1.039 118.152 119.070 0.203 0.000 2.662 319 H HA 0.489 5.045 4.556 0.000 0.000 0.268 319 H C -0.354 175.072 175.328 0.163 0.000 1.152 319 H CA -0.098 56.076 56.048 0.211 0.000 1.072 319 H CB 0.528 30.480 29.762 0.316 0.000 1.660 319 H HN 0.170 nan 8.280 nan 0.000 0.584 320 A N 1.329 124.281 122.820 0.221 0.000 2.343 320 A HA 0.524 4.844 4.320 0.000 0.000 0.316 320 A C -0.326 177.376 177.584 0.198 0.000 1.104 320 A CA -0.512 51.635 52.037 0.183 0.000 0.768 320 A CB 1.473 20.570 19.000 0.162 0.000 1.213 320 A HN 0.063 nan 8.150 nan 0.000 0.456 321 V N 3.588 123.604 119.914 0.170 0.000 2.294 321 V HA 0.351 4.471 4.120 0.000 0.000 0.272 321 V C 0.621 176.940 176.094 0.375 0.000 1.027 321 V CA -0.151 62.264 62.300 0.191 0.000 0.823 321 V CB 0.886 32.651 31.823 -0.096 0.000 1.030 321 V HN 1.020 nan 8.190 nan 0.000 0.457 322 T N 3.048 117.807 114.554 0.341 0.000 2.910 322 T HA 0.758 5.108 4.350 0.000 0.000 0.293 322 T C -0.593 174.407 174.700 0.500 0.000 1.015 322 T CA -0.360 61.954 62.100 0.358 0.000 1.094 322 T CB 1.138 70.128 68.868 0.203 0.000 0.968 322 T HN 0.607 nan 8.240 nan 0.000 0.521 323 F N -0.561 119.519 119.950 0.216 0.000 2.713 323 F HA 0.690 5.218 4.527 0.000 0.000 0.311 323 F C -0.310 175.545 175.800 0.093 0.000 1.141 323 F CA -1.554 56.546 58.000 0.167 0.000 0.939 323 F CB 0.575 39.702 39.000 0.212 0.000 1.325 323 F HN 0.260 nan 8.300 nan 0.000 0.453 324 V N -0.541 119.295 119.914 -0.131 0.000 2.788 324 V HA 0.283 4.403 4.120 0.000 0.000 0.241 324 V C -0.341 175.643 176.094 -0.182 0.000 1.083 324 V CA 0.954 63.046 62.300 -0.347 0.000 1.103 324 V CB -0.110 31.212 31.823 -0.837 0.000 0.800 324 V HN 0.807 nan 8.190 nan 0.000 0.476 325 D N -0.597 119.841 120.400 0.063 0.000 2.622 325 D HA 0.412 5.052 4.640 0.000 0.000 0.255 325 D C -1.354 174.730 176.300 -0.360 0.000 1.246 325 D CA -0.214 53.787 54.000 0.001 0.000 0.795 325 D CB 2.647 43.416 40.800 -0.052 0.000 1.369 325 D HN 0.399 nan 8.370 nan 0.000 0.425 326 N N -1.790 116.502 118.700 -0.680 0.000 3.316 326 N HA 0.112 4.852 4.740 0.000 0.000 0.300 326 N C 0.887 175.899 175.510 -0.829 0.000 1.567 326 N CA -0.479 51.912 53.050 -1.099 0.000 0.821 326 N CB 0.169 38.373 38.487 -0.472 0.000 1.748 326 N HN 0.364 nan 8.380 nan 0.000 0.603 327 H N -1.530 117.296 119.070 -0.406 0.000 2.489 327 H HA 0.031 4.587 4.556 0.000 0.000 0.293 327 H C -0.374 174.932 175.328 -0.037 0.000 1.066 327 H CA 1.418 57.498 56.048 0.054 0.000 1.305 327 H CB -0.248 29.671 29.762 0.261 0.000 1.386 327 H HN 0.549 nan 8.280 nan 0.000 0.551 328 D N 0.770 120.663 120.400 -0.845 0.000 2.327 328 D HA -0.050 4.590 4.640 0.000 0.000 0.205 328 D C 1.946 177.922 176.300 -0.540 0.000 0.989 328 D CA 1.678 55.208 54.000 -0.784 0.000 0.873 328 D CB 0.093 40.282 40.800 -1.018 0.000 0.955 328 D HN 0.639 nan 8.370 nan 0.000 0.515 329 T N -1.389 112.936 114.554 -0.381 0.000 3.065 329 T HA -0.020 4.330 4.350 0.000 0.000 0.252 329 T C 1.106 175.800 174.700 -0.011 0.000 1.099 329 T CA -0.312 61.679 62.100 -0.181 0.000 1.063 329 T CB -0.009 68.826 68.868 -0.055 0.000 0.948 329 T HN 0.172 nan 8.240 nan 0.000 0.506 330 Q N 1.644 121.437 119.800 -0.012 0.000 2.474 330 Q HA 0.254 4.594 4.340 0.000 0.000 0.256 330 Q C -2.653 173.212 176.000 -0.225 0.000 1.048 330 Q CA -1.941 53.825 55.803 -0.061 0.000 0.922 330 Q CB -0.606 28.134 28.738 0.003 0.000 1.288 330 Q HN 0.082 nan 8.270 nan 0.000 0.484 331 P HA -0.089 nan 4.420 nan 0.000 0.261 331 P C 0.471 177.674 177.300 -0.163 0.000 1.165 331 P CA 1.923 64.857 63.100 -0.276 0.000 0.759 331 P CB 0.128 31.604 31.700 -0.373 0.000 0.772 332 G N 1.358 110.079 108.800 -0.133 0.000 2.184 332 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 332 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 332 G C 0.258 175.020 174.900 -0.231 0.000 0.975 332 G CA -0.084 44.941 45.100 -0.126 0.000 0.642 332 G HN 0.495 nan 8.290 nan 0.000 0.536 333 E N 0.386 120.391 120.200 -0.324 0.000 2.280 333 E HA 0.521 4.871 4.350 0.000 0.000 0.261 333 E C 1.821 178.171 176.600 -0.417 0.000 1.088 333 E CA 0.142 56.227 56.400 -0.525 0.000 0.915 333 E CB 0.843 30.126 29.700 -0.695 0.000 1.141 333 E HN 0.399 nan 8.360 nan 0.000 0.433 334 S N 0.397 115.803 115.700 -0.490 0.000 2.387 334 S HA -0.166 4.304 4.470 0.000 0.000 0.230 334 S C 1.296 175.708 174.600 -0.313 0.000 1.035 334 S CA 1.159 59.141 58.200 -0.364 0.000 1.014 334 S CB -0.213 62.757 63.200 -0.385 0.000 0.836 334 S HN 0.461 nan 8.310 nan 0.000 0.466 335 L N 1.350 122.329 121.223 -0.406 0.000 3.094 335 L HA 0.412 4.752 4.340 0.000 0.000 0.254 335 L C 0.369 177.118 176.870 -0.201 0.000 1.298 335 L CA -0.362 54.282 54.840 -0.327 0.000 1.050 335 L CB -0.160 41.433 42.059 -0.776 0.000 1.420 335 L HN 0.298 nan 8.230 nan 0.000 0.548 336 E N 2.208 122.294 120.200 -0.190 0.000 2.652 336 E HA -0.055 4.295 4.350 0.000 0.000 0.255 336 E C -0.072 176.356 176.600 -0.286 0.000 0.952 336 E CA 0.541 56.839 56.400 -0.171 0.000 0.947 336 E CB 0.436 30.071 29.700 -0.108 0.000 0.912 336 E HN 0.413 nan 8.360 nan 0.000 0.489 337 S N 4.703 120.124 115.700 -0.464 0.000 2.631 337 S HA 0.027 4.497 4.470 0.000 0.000 0.159 337 S C -0.785 173.454 174.600 -0.601 0.000 0.896 337 S CA -0.877 56.533 58.200 -1.316 0.000 1.022 337 S CB -0.558 62.017 63.200 -1.042 0.000 1.722 337 S HN 0.595 nan 8.310 nan 0.000 0.520 338 W N 2.594 123.699 121.300 -0.326 0.000 2.266 338 W HA 0.491 5.151 4.660 0.000 0.000 0.317 338 W C -1.082 175.567 176.519 0.216 0.000 1.310 338 W CA -0.305 57.048 57.345 0.013 0.000 1.207 338 W CB 1.115 30.616 29.460 0.067 0.000 1.199 338 W HN 0.224 nan 8.180 nan 0.000 0.544 339 V N 7.638 127.265 119.914 -0.478 0.000 2.408 339 V HA 0.210 4.330 4.120 0.000 0.000 0.267 339 V C 1.002 176.747 176.094 -0.581 0.000 1.047 339 V CA -0.581 61.490 62.300 -0.381 0.000 0.937 339 V CB 0.086 31.691 31.823 -0.362 0.000 0.999 339 V HN 0.639 nan 8.190 nan 0.000 0.472 340 A N 3.849 126.578 122.820 -0.152 0.000 2.475 340 A HA 0.116 4.436 4.320 0.000 0.000 0.239 340 A C 1.251 178.830 177.584 -0.008 0.000 1.087 340 A CA -0.094 51.990 52.037 0.079 0.000 0.779 340 A CB 0.003 19.227 19.000 0.373 0.000 1.036 340 A HN 0.861 nan 8.150 nan 0.000 0.506 341 D N 0.276 120.773 120.400 0.161 0.000 2.149 341 D HA -0.185 4.455 4.640 0.000 0.000 0.198 341 D C 1.808 178.175 176.300 0.112 0.000 0.990 341 D CA 1.953 56.028 54.000 0.124 0.000 0.839 341 D CB -0.284 40.628 40.800 0.187 0.000 0.948 341 D HN 0.859 nan 8.370 nan 0.000 0.460 342 W N 0.142 121.489 121.300 0.079 0.000 2.363 342 W HA -0.123 4.537 4.660 0.000 0.000 0.296 342 W C 1.557 178.126 176.519 0.083 0.000 1.212 342 W CA 0.224 57.615 57.345 0.077 0.000 1.260 342 W CB -1.216 28.304 29.460 0.100 0.000 1.131 342 W HN -0.048 nan 8.180 nan 0.000 0.530 343 F N 2.197 121.486 119.950 -1.102 0.000 2.530 343 F HA 0.153 4.680 4.527 0.000 0.000 0.292 343 F C 2.639 178.074 175.800 -0.608 0.000 1.109 343 F CA 1.298 58.607 58.000 -1.151 0.000 1.450 343 F CB -0.428 37.686 39.000 -1.477 0.000 1.114 343 F HN -0.251 nan 8.300 nan 0.000 0.560 344 K N 0.845 121.003 120.400 -0.403 0.000 2.089 344 K HA -0.193 4.127 4.320 0.000 0.000 0.210 344 K C -0.956 175.485 176.600 -0.264 0.000 1.048 344 K CA 2.207 58.299 56.287 -0.324 0.000 0.926 344 K CB -1.160 31.243 32.500 -0.160 0.000 0.714 344 K HN 0.153 nan 8.250 nan 0.000 0.448 345 P HA -0.138 nan 4.420 nan 0.000 0.216 345 P C 0.935 178.080 177.300 -0.259 0.000 1.153 345 P CA 1.067 64.073 63.100 -0.157 0.000 0.848 345 P CB 0.081 31.700 31.700 -0.136 0.000 0.787 346 L N -0.725 120.196 121.223 -0.504 0.000 2.093 346 L HA -0.115 4.225 4.340 0.000 0.000 0.208 346 L C 2.485 179.012 176.870 -0.572 0.000 1.085 346 L CA 1.999 56.498 54.840 -0.569 0.000 0.755 346 L CB -1.802 39.698 42.059 -0.932 0.000 0.904 346 L HN -0.094 nan 8.230 nan 0.000 0.435 347 A N -1.646 120.636 122.820 -0.897 0.000 1.898 347 A HA -0.215 4.105 4.320 0.000 0.000 0.216 347 A C 2.201 179.346 177.584 -0.732 0.000 1.181 347 A CA 1.359 52.657 52.037 -1.232 0.000 0.620 347 A CB -0.870 17.108 19.000 -1.705 0.000 0.819 347 A HN 0.376 nan 8.150 nan 0.000 0.442 348 Y N -0.041 120.021 120.300 -0.397 0.000 2.242 348 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 348 Y C 2.867 178.735 175.900 -0.053 0.000 1.137 348 Y CA 0.690 58.688 58.100 -0.170 0.000 1.181 348 Y CB -0.478 37.907 38.460 -0.125 0.000 0.989 348 Y HN 0.335 nan 8.280 nan 0.000 0.527 349 A N -0.864 122.012 122.820 0.094 0.000 1.933 349 A HA -0.180 4.140 4.320 0.000 0.000 0.218 349 A C 2.294 180.086 177.584 0.347 0.000 1.175 349 A CA 2.178 54.317 52.037 0.170 0.000 0.628 349 A CB -1.154 17.894 19.000 0.080 0.000 0.814 349 A HN 0.394 nan 8.150 nan 0.000 0.444 350 T N 0.716 115.455 114.554 0.308 0.000 2.746 350 T HA -0.142 4.208 4.350 0.000 0.000 0.267 350 T C 1.790 176.577 174.700 0.145 0.000 1.039 350 T CA 1.730 64.019 62.100 0.316 0.000 1.142 350 T CB -0.515 68.568 68.868 0.357 0.000 0.866 350 T HN 0.735 nan 8.240 nan 0.000 0.444 351 I N -1.681 118.985 120.570 0.159 0.000 3.030 351 I HA 0.198 4.368 4.170 0.000 0.000 0.270 351 I C 1.837 178.040 176.117 0.143 0.000 1.211 351 I CA 0.895 62.282 61.300 0.145 0.000 1.479 351 I CB -0.306 37.796 38.000 0.171 0.000 1.105 351 I HN 0.127 nan 8.210 nan 0.000 0.447 352 L N 1.303 122.629 121.223 0.172 0.000 2.298 352 L HA 0.044 4.384 4.340 0.000 0.000 0.209 352 L C 2.457 179.403 176.870 0.127 0.000 1.084 352 L CA 1.381 56.313 54.840 0.154 0.000 0.816 352 L CB -0.359 41.801 42.059 0.167 0.000 0.967 352 L HN 0.414 nan 8.230 nan 0.000 0.460 353 T N -3.389 111.283 114.554 0.197 0.000 3.069 353 T HA 0.174 4.525 4.350 0.000 0.000 0.252 353 T C 0.941 175.770 174.700 0.214 0.000 1.053 353 T CA -0.335 61.909 62.100 0.240 0.000 0.964 353 T CB 0.146 69.239 68.868 0.376 0.000 1.005 353 T HN 0.072 nan 8.240 nan 0.000 0.532 354 R N 1.437 121.951 120.500 0.024 0.000 2.532 354 R HA 0.356 4.696 4.340 0.000 0.000 0.272 354 R C 1.577 177.816 176.300 -0.101 0.000 1.032 354 R CA -0.249 55.739 56.100 -0.187 0.000 1.089 354 R CB 0.919 30.951 30.300 -0.446 0.000 1.098 354 R HN 0.511 nan 8.270 nan 0.000 0.526 355 E N 0.605 120.741 120.200 -0.107 0.000 2.208 355 E HA -0.026 4.324 4.350 0.000 0.000 0.193 355 E C 0.523 177.081 176.600 -0.070 0.000 0.988 355 E CA 0.457 56.806 56.400 -0.084 0.000 0.828 355 E CB 0.167 29.824 29.700 -0.072 0.000 0.763 355 E HN 0.606 nan 8.360 nan 0.000 0.478 356 G N 0.264 109.019 108.800 -0.074 0.000 2.448 356 G HA2 0.484 4.444 3.960 0.000 0.000 0.285 356 G HA3 0.484 4.444 3.960 0.000 0.000 0.285 356 G C 0.164 175.061 174.900 -0.004 0.000 1.176 356 G CA -0.046 45.028 45.100 -0.044 0.000 0.852 356 G HN 0.524 nan 8.290 nan 0.000 0.530 357 G N -0.663 108.159 108.800 0.035 0.000 2.712 357 G HA2 0.090 4.051 3.960 0.000 0.000 0.686 357 G HA3 0.090 4.051 3.960 0.000 0.000 0.686 357 G C -0.927 174.074 174.900 0.169 0.000 1.321 357 G CA -0.402 44.761 45.100 0.105 0.000 0.813 357 G HN 1.339 nan 8.290 nan 0.000 0.599 358 Y N 3.687 124.019 120.300 0.054 0.000 2.587 358 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 358 Y C -1.889 174.084 175.900 0.120 0.000 0.980 358 Y CA -3.024 55.099 58.100 0.037 0.000 1.272 358 Y CB 1.265 39.715 38.460 -0.017 0.000 1.094 358 Y HN 0.541 nan 8.280 nan 0.000 0.503 359 P HA 0.103 nan 4.420 nan 0.000 0.275 359 P C -0.925 176.487 177.300 0.187 0.000 1.227 359 P CA -0.076 63.165 63.100 0.235 0.000 0.781 359 P CB 1.417 33.250 31.700 0.221 0.000 0.906 360 N N 2.059 120.929 118.700 0.284 0.000 2.354 360 N HA 0.304 5.044 4.740 0.000 0.000 0.287 360 N C -1.430 174.326 175.510 0.410 0.000 1.016 360 N CA -0.748 52.496 53.050 0.324 0.000 0.871 360 N CB 1.287 40.049 38.487 0.458 0.000 1.299 360 N HN -0.019 nan 8.380 nan 0.000 0.482 361 V N 3.775 123.886 119.914 0.329 0.000 2.465 361 V HA 0.365 4.485 4.120 0.000 0.000 0.279 361 V C -0.299 176.013 176.094 0.363 0.000 1.045 361 V CA -0.669 61.830 62.300 0.331 0.000 0.938 361 V CB 0.457 32.296 31.823 0.028 0.000 0.986 361 V HN 0.599 nan 8.190 nan 0.000 0.467 362 F N 5.049 125.164 119.950 0.276 0.000 2.420 362 F HA 0.298 4.825 4.527 0.000 0.000 0.352 362 F C 0.763 176.668 175.800 0.174 0.000 1.108 362 F CA -1.300 56.824 58.000 0.207 0.000 1.162 362 F CB 0.656 39.827 39.000 0.286 0.000 1.118 362 F HN 0.615 nan 8.300 nan 0.000 0.510 363 Y N 5.146 125.248 120.300 -0.330 0.000 2.193 363 Y HA -0.128 4.422 4.550 0.000 0.000 0.285 363 Y C 2.112 177.669 175.900 -0.572 0.000 1.166 363 Y CA 2.189 60.054 58.100 -0.391 0.000 1.181 363 Y CB -0.560 37.690 38.460 -0.349 0.000 0.976 363 Y HN 0.688 nan 8.280 nan 0.000 0.520 364 G N -0.441 107.649 108.800 -1.185 0.000 2.422 364 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 364 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 364 G C 1.344 176.124 174.900 -0.200 0.000 1.146 364 G CA 1.192 45.829 45.100 -0.772 0.000 0.769 364 G HN 0.415 nan 8.290 nan 0.000 0.547 365 D N -0.887 119.456 120.400 -0.094 0.000 2.162 365 D HA -0.037 4.604 4.640 0.000 0.000 0.205 365 D C 1.936 178.212 176.300 -0.041 0.000 0.964 365 D CA 0.416 54.505 54.000 0.147 0.000 0.847 365 D CB -0.223 40.768 40.800 0.319 0.000 0.988 365 D HN 0.306 nan 8.370 nan 0.000 0.480 366 Y N 0.251 120.353 120.300 -0.330 0.000 2.145 366 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 366 Y C 1.564 177.095 175.900 -0.615 0.000 1.145 366 Y CA 1.604 59.376 58.100 -0.547 0.000 1.148 366 Y CB -0.207 37.799 38.460 -0.758 0.000 0.981 366 Y HN -0.043 nan 8.280 nan 0.000 0.507 367 Y N -0.414 119.697 120.300 -0.315 0.000 2.449 367 Y HA 0.414 4.964 4.550 0.000 0.000 0.254 367 Y C 1.156 176.940 175.900 -0.193 0.000 1.140 367 Y CA 0.109 57.994 58.100 -0.359 0.000 1.272 367 Y CB 0.222 38.328 38.460 -0.589 0.000 1.114 367 Y HN 0.146 nan 8.280 nan 0.000 0.525 368 G N 0.827 109.625 108.800 -0.003 0.000 2.707 368 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 368 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 368 G C -0.975 173.974 174.900 0.082 0.000 1.315 368 G CA -0.690 44.444 45.100 0.055 0.000 0.832 368 G HN 0.081 nan 8.290 nan 0.000 0.573 369 I N 1.729 122.350 120.570 0.085 0.000 2.623 369 I HA 0.230 4.400 4.170 0.000 0.000 0.275 369 I C -1.691 174.446 176.117 0.033 0.000 1.108 369 I CA -1.971 59.373 61.300 0.073 0.000 1.120 369 I CB 2.202 40.234 38.000 0.053 0.000 1.249 369 I HN 0.265 nan 8.210 nan 0.000 0.500 370 P HA -0.190 nan 4.420 nan 0.000 0.216 370 P C 1.377 178.656 177.300 -0.036 0.000 1.150 370 P CA 1.419 64.520 63.100 0.003 0.000 0.843 370 P CB 0.176 31.881 31.700 0.008 0.000 0.787 371 N N -0.621 118.041 118.700 -0.064 0.000 2.258 371 N HA -0.169 4.571 4.740 0.000 0.000 0.187 371 N C 0.262 175.669 175.510 -0.171 0.000 1.012 371 N CA 1.534 54.480 53.050 -0.172 0.000 0.870 371 N CB -0.383 37.869 38.487 -0.392 0.000 0.977 371 N HN 0.106 nan 8.380 nan 0.000 0.434 372 D N -1.436 118.892 120.400 -0.120 0.000 2.571 372 D HA 0.234 4.874 4.640 0.000 0.000 0.239 372 D C -0.784 175.486 176.300 -0.051 0.000 1.267 372 D CA -0.198 53.737 54.000 -0.108 0.000 0.823 372 D CB -0.124 40.582 40.800 -0.156 0.000 1.056 372 D HN 0.221 nan 8.370 nan 0.000 0.494 373 N N 0.680 119.363 118.700 -0.027 0.000 2.721 373 N HA -0.191 4.549 4.740 0.000 0.000 0.249 373 N C -0.830 174.702 175.510 0.037 0.000 1.072 373 N CA 0.175 53.228 53.050 0.005 0.000 0.710 373 N CB -0.796 37.694 38.487 0.006 0.000 0.993 373 N HN 0.391 nan 8.380 nan 0.000 0.547 374 I N 1.199 121.798 120.570 0.048 0.000 2.304 374 I HA 0.108 4.278 4.170 0.000 0.000 0.291 374 I C 0.894 177.075 176.117 0.107 0.000 1.018 374 I CA -0.543 60.827 61.300 0.116 0.000 1.260 374 I CB 0.973 39.063 38.000 0.150 0.000 1.390 374 I HN 0.172 nan 8.210 nan 0.000 0.475 375 S N 5.408 121.169 115.700 0.103 0.000 2.579 375 S HA 0.463 4.933 4.470 0.000 0.000 0.275 375 S C 0.294 174.921 174.600 0.045 0.000 1.345 375 S CA -0.985 57.251 58.200 0.061 0.000 1.031 375 S CB 1.268 64.496 63.200 0.048 0.000 0.892 375 S HN 0.677 nan 8.310 nan 0.000 0.529 376 A N 2.081 124.898 122.820 -0.005 0.000 2.450 376 A HA 0.386 4.706 4.320 0.000 0.000 0.255 376 A C 0.831 178.347 177.584 -0.113 0.000 1.096 376 A CA -0.603 51.390 52.037 -0.074 0.000 0.778 376 A CB 0.098 19.040 19.000 -0.096 0.000 1.031 376 A HN 0.754 nan 8.150 nan 0.000 0.494 377 K N 2.403 122.708 120.400 -0.159 0.000 2.440 377 K HA 0.080 4.400 4.320 0.000 0.000 0.206 377 K C 1.269 177.704 176.600 -0.275 0.000 1.025 377 K CA -0.027 56.165 56.287 -0.159 0.000 1.135 377 K CB 0.273 32.712 32.500 -0.101 0.000 0.856 377 K HN 0.850 nan 8.250 nan 0.000 0.502 378 K N 1.623 121.745 120.400 -0.463 0.000 2.089 378 K HA -0.231 4.089 4.320 0.000 0.000 0.210 378 K C 0.835 177.226 176.600 -0.349 0.000 1.048 378 K CA 1.907 57.768 56.287 -0.710 0.000 0.926 378 K CB 0.182 32.139 32.500 -0.905 0.000 0.714 378 K HN 0.022 nan 8.250 nan 0.000 0.448 379 D N 0.453 120.714 120.400 -0.233 0.000 2.087 379 D HA -0.233 4.408 4.640 0.000 0.000 0.192 379 D C 1.844 178.073 176.300 -0.117 0.000 0.993 379 D CA 1.326 55.240 54.000 -0.142 0.000 0.828 379 D CB -0.235 40.501 40.800 -0.106 0.000 0.968 379 D HN 0.275 nan 8.370 nan 0.000 0.448 380 M N 0.632 120.159 119.600 -0.121 0.000 2.086 380 M HA -0.127 4.353 4.480 0.000 0.000 0.261 380 M C 2.216 178.447 176.300 -0.115 0.000 1.067 380 M CA 1.216 56.453 55.300 -0.106 0.000 1.116 380 M CB -0.536 32.005 32.600 -0.099 0.000 1.348 380 M HN -0.019 nan 8.290 nan 0.000 0.407 381 I N 0.519 120.995 120.570 -0.155 0.000 2.226 381 I HA -0.319 3.851 4.170 0.000 0.000 0.245 381 I C 1.861 177.953 176.117 -0.041 0.000 1.100 381 I CA 1.328 62.535 61.300 -0.154 0.000 1.374 381 I CB -0.783 37.109 38.000 -0.181 0.000 1.057 381 I HN 0.252 nan 8.210 nan 0.000 0.413 382 D N 0.876 121.273 120.400 -0.005 0.000 2.182 382 D HA -0.181 4.459 4.640 0.000 0.000 0.201 382 D C 2.100 178.403 176.300 0.005 0.000 0.986 382 D CA 1.219 55.238 54.000 0.031 0.000 0.847 382 D CB -0.126 40.681 40.800 0.012 0.000 0.942 382 D HN 0.453 nan 8.370 nan 0.000 0.467 383 E N -0.054 120.132 120.200 -0.024 0.000 2.106 383 E HA -0.056 4.294 4.350 0.000 0.000 0.192 383 E C 2.288 178.880 176.600 -0.012 0.000 0.984 383 E CA 0.385 56.770 56.400 -0.025 0.000 0.806 383 E CB 0.002 29.668 29.700 -0.056 0.000 0.750 383 E HN 0.274 nan 8.360 nan 0.000 0.458 384 L N 0.591 121.804 121.223 -0.017 0.000 2.156 384 L HA -0.111 4.229 4.340 0.000 0.000 0.208 384 L C 2.317 179.209 176.870 0.036 0.000 1.095 384 L CA 0.594 55.439 54.840 0.008 0.000 0.770 384 L CB -0.208 41.859 42.059 0.013 0.000 0.914 384 L HN 0.167 nan 8.230 nan 0.000 0.439 385 L N -0.372 120.867 121.223 0.027 0.000 2.156 385 L HA -0.183 4.157 4.340 0.000 0.000 0.208 385 L C 2.241 179.143 176.870 0.053 0.000 1.095 385 L CA 0.909 55.770 54.840 0.036 0.000 0.770 385 L CB -0.401 41.671 42.059 0.020 0.000 0.914 385 L HN 0.274 nan 8.230 nan 0.000 0.439 386 D N 0.309 120.746 120.400 0.061 0.000 2.117 386 D HA -0.170 4.470 4.640 0.000 0.000 0.198 386 D C 2.150 178.555 176.300 0.175 0.000 0.982 386 D CA 1.447 55.503 54.000 0.094 0.000 0.828 386 D CB 0.204 41.060 40.800 0.093 0.000 0.967 386 D HN 0.211 nan 8.370 nan 0.000 0.464 387 A N 0.589 123.510 122.820 0.169 0.000 1.877 387 A HA -0.188 4.132 4.320 0.000 0.000 0.216 387 A C 2.351 180.042 177.584 0.178 0.000 1.186 387 A CA 1.910 54.085 52.037 0.229 0.000 0.620 387 A CB -0.717 18.327 19.000 0.074 0.000 0.822 387 A HN 0.290 nan 8.150 nan 0.000 0.443 388 R N -0.584 119.970 120.500 0.090 0.000 2.073 388 R HA -0.192 4.148 4.340 0.000 0.000 0.234 388 R C 2.480 178.782 176.300 0.003 0.000 1.134 388 R CA 1.835 57.946 56.100 0.017 0.000 0.952 388 R CB -0.382 29.934 30.300 0.027 0.000 0.850 388 R HN 0.714 nan 8.270 nan 0.000 0.433 389 Q N -0.335 119.502 119.800 0.062 0.000 2.084 389 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 389 Q C 0.743 176.845 176.000 0.171 0.000 0.978 389 Q CA 1.787 57.647 55.803 0.095 0.000 0.844 389 Q CB 0.163 28.930 28.738 0.049 0.000 0.898 389 Q HN 0.448 nan 8.270 nan 0.000 0.426 390 N N -1.769 116.965 118.700 0.057 0.000 2.257 390 N HA 0.035 4.775 4.740 0.000 0.000 0.200 390 N C 0.308 175.646 175.510 -0.287 0.000 1.163 390 N CA 0.342 53.280 53.050 -0.187 0.000 0.891 390 N CB 0.509 38.675 38.487 -0.536 0.000 1.067 390 N HN 0.278 nan 8.380 nan 0.000 0.497 391 Y N 0.580 120.992 120.300 0.186 0.000 2.526 391 Y HA 0.434 4.984 4.550 0.000 0.000 0.265 391 Y C 1.112 177.084 175.900 0.121 0.000 1.092 391 Y CA -0.547 57.622 58.100 0.115 0.000 1.277 391 Y CB 0.235 38.661 38.460 -0.056 0.000 1.228 391 Y HN -0.123 nan 8.280 nan 0.000 0.507 392 A N 0.873 123.747 122.820 0.091 0.000 2.981 392 A HA 0.404 4.724 4.320 0.000 0.000 0.280 392 A C -1.276 176.028 177.584 -0.465 0.000 1.743 392 A CA 0.361 52.325 52.037 -0.121 0.000 1.430 392 A CB -1.712 17.202 19.000 -0.143 0.000 1.085 392 A HN 0.365 nan 8.150 nan 0.000 0.597 393 Y N -0.175 120.158 120.300 0.055 0.000 2.588 393 Y HA 0.620 5.170 4.550 0.000 0.000 0.343 393 Y C 0.740 176.666 175.900 0.043 0.000 1.065 393 Y CA -0.086 58.033 58.100 0.031 0.000 1.038 393 Y CB 1.831 40.296 38.460 0.008 0.000 1.297 393 Y HN 1.110 nan 8.280 nan 0.000 0.467 394 G N 0.246 109.157 108.800 0.185 0.000 2.756 394 G HA2 -0.149 3.811 3.960 0.000 0.000 0.678 394 G HA3 -0.149 3.811 3.960 0.000 0.000 0.678 394 G C -0.718 174.217 174.900 0.058 0.000 1.349 394 G CA -0.750 44.422 45.100 0.119 0.000 0.847 394 G HN 0.674 nan 8.290 nan 0.000 0.548 395 T N 1.041 115.617 114.554 0.037 0.000 2.891 395 T HA 0.316 4.666 4.350 0.000 0.000 0.296 395 T C 0.715 175.316 174.700 -0.164 0.000 1.025 395 T CA 1.268 63.334 62.100 -0.056 0.000 1.149 395 T CB 0.902 69.759 68.868 -0.018 0.000 1.007 395 T HN 0.751 nan 8.240 nan 0.000 0.528 396 Q N 2.252 121.905 119.800 -0.244 0.000 2.235 396 Q HA 0.267 4.607 4.340 0.000 0.000 0.256 396 Q C -1.064 174.668 176.000 -0.446 0.000 0.951 396 Q CA -0.815 54.866 55.803 -0.202 0.000 0.890 396 Q CB 0.791 29.490 28.738 -0.065 0.000 1.279 396 Q HN 0.716 nan 8.270 nan 0.000 0.444 397 H N 2.599 121.766 119.070 0.162 0.000 2.689 397 H HA 0.312 4.868 4.556 0.000 0.000 0.346 397 H C -1.318 174.082 175.328 0.120 0.000 1.037 397 H CA -0.760 55.350 56.048 0.103 0.000 1.234 397 H CB 1.684 31.549 29.762 0.171 0.000 1.572 397 H HN 0.657 nan 8.280 nan 0.000 0.524 398 D N 1.925 122.350 120.400 0.042 0.000 2.181 398 D HA 0.232 4.872 4.640 0.000 0.000 0.248 398 D C -0.318 175.820 176.300 -0.269 0.000 1.020 398 D CA -0.191 53.878 54.000 0.115 0.000 0.891 398 D CB 1.468 42.461 40.800 0.321 0.000 1.187 398 D HN 0.464 nan 8.370 nan 0.000 0.443 399 Y N 0.722 121.071 120.300 0.083 0.000 2.497 399 Y HA 0.266 4.816 4.550 0.000 0.000 0.333 399 Y C -0.446 175.413 175.900 -0.069 0.000 1.046 399 Y CA -0.622 57.510 58.100 0.053 0.000 1.160 399 Y CB 0.087 38.570 38.460 0.038 0.000 1.123 399 Y HN 0.217 nan 8.280 nan 0.000 0.638 400 F N 1.579 121.687 119.950 0.264 0.000 2.640 400 F HA 0.215 4.742 4.527 0.000 0.000 0.331 400 F C 0.285 176.204 175.800 0.199 0.000 1.200 400 F CA -0.711 57.433 58.000 0.239 0.000 1.278 400 F CB 0.053 39.170 39.000 0.196 0.000 1.571 400 F HN 0.338 nan 8.300 nan 0.000 0.576 401 D N -2.156 118.421 120.400 0.295 0.000 2.440 401 D HA 0.050 4.690 4.640 0.000 0.000 0.216 401 D C 0.212 176.646 176.300 0.224 0.000 1.150 401 D CA 0.106 54.255 54.000 0.249 0.000 0.832 401 D CB -0.079 40.866 40.800 0.242 0.000 0.992 401 D HN 0.284 nan 8.370 nan 0.000 0.502 402 H N -0.081 119.034 119.070 0.076 0.000 2.996 402 H HA 0.182 4.739 4.556 0.000 0.000 0.368 402 H C -0.227 175.104 175.328 0.006 0.000 1.185 402 H CA -0.868 55.112 56.048 -0.114 0.000 1.160 402 H CB 1.160 30.727 29.762 -0.326 0.000 1.820 402 H HN 0.073 nan 8.280 nan 0.000 0.547 403 W N 3.413 124.526 121.300 -0.312 0.000 2.421 403 W HA 0.018 4.678 4.660 0.000 0.000 0.270 403 W C 0.072 176.684 176.519 0.155 0.000 1.233 403 W CA 1.057 58.357 57.345 -0.076 0.000 1.226 403 W CB 0.041 29.403 29.460 -0.163 0.000 1.121 403 W HN 0.391 nan 8.180 nan 0.000 0.579 404 D N 0.190 120.669 120.400 0.132 0.000 2.856 404 D HA 0.039 4.679 4.640 0.000 0.000 0.283 404 D C 0.208 176.652 176.300 0.239 0.000 1.051 404 D CA 0.534 54.713 54.000 0.297 0.000 0.965 404 D CB -0.184 40.771 40.800 0.259 0.000 1.201 404 D HN -0.098 nan 8.370 nan 0.000 0.474 405 V N 3.253 123.265 119.914 0.163 0.000 2.368 405 V HA 0.393 4.513 4.120 0.000 0.000 0.266 405 V C 0.344 176.447 176.094 0.015 0.000 1.045 405 V CA -0.523 61.760 62.300 -0.029 0.000 0.899 405 V CB 1.006 32.663 31.823 -0.276 0.000 1.006 405 V HN 0.034 nan 8.190 nan 0.000 0.470 406 V N 2.284 122.204 119.914 0.009 0.000 3.040 406 V HA 1.155 5.275 4.120 0.000 0.000 0.312 406 V C 0.043 176.016 176.094 -0.202 0.000 1.115 406 V CA -0.122 62.149 62.300 -0.049 0.000 0.998 406 V CB 1.812 33.654 31.823 0.031 0.000 1.042 406 V HN 1.032 nan 8.190 nan 0.000 0.433 407 G N 0.590 109.225 108.800 -0.275 0.000 2.488 407 G HA2 0.747 4.707 3.960 0.000 0.000 0.301 407 G HA3 0.747 4.707 3.960 0.000 0.000 0.301 407 G C -1.992 172.858 174.900 -0.084 0.000 1.339 407 G CA -0.049 44.788 45.100 -0.438 0.000 0.803 407 G HN 2.106 nan 8.290 nan 0.000 0.482 408 W N -1.199 120.077 121.300 -0.040 0.000 3.059 408 W HA 0.749 5.409 4.660 0.000 0.000 0.329 408 W C -0.404 176.151 176.519 0.060 0.000 1.246 408 W CA -0.634 56.774 57.345 0.105 0.000 1.190 408 W CB 0.745 30.241 29.460 0.060 0.000 1.423 408 W HN 1.021 nan 8.180 nan 0.000 0.571 409 T N -0.565 114.226 114.554 0.395 0.000 2.887 409 T HA 0.827 5.177 4.350 0.000 0.000 0.292 409 T C -0.990 173.886 174.700 0.293 0.000 1.087 409 T CA -1.162 61.084 62.100 0.243 0.000 1.009 409 T CB 2.185 71.165 68.868 0.186 0.000 1.203 409 T HN 0.646 nan 8.240 nan 0.000 0.518 410 R N 1.171 121.812 120.500 0.235 0.000 2.502 410 R HA 0.343 4.684 4.340 0.000 0.000 0.298 410 R C 0.450 176.879 176.300 0.214 0.000 1.018 410 R CA -0.538 55.675 56.100 0.188 0.000 0.899 410 R CB 1.519 31.914 30.300 0.159 0.000 1.181 410 R HN 0.904 nan 8.270 nan 0.000 0.444 411 E N 1.241 121.552 120.200 0.186 0.000 2.268 411 E HA 0.003 4.353 4.350 0.000 0.000 0.195 411 E C 0.599 177.314 176.600 0.192 0.000 0.995 411 E CA 0.873 57.381 56.400 0.179 0.000 0.836 411 E CB 0.150 29.937 29.700 0.145 0.000 0.763 411 E HN 0.908 nan 8.360 nan 0.000 0.491 412 G N 0.966 109.875 108.800 0.182 0.000 2.730 412 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 412 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 412 G C -0.343 174.641 174.900 0.140 0.000 1.343 412 G CA -0.295 44.914 45.100 0.181 0.000 0.826 412 G HN 0.307 nan 8.290 nan 0.000 0.582 413 S N -1.079 114.683 115.700 0.103 0.000 2.513 413 S HA 0.779 5.249 4.470 0.000 0.000 0.299 413 S C 1.502 176.106 174.600 0.006 0.000 1.087 413 S CA 0.704 58.937 58.200 0.054 0.000 1.012 413 S CB 1.871 65.099 63.200 0.047 0.000 1.044 413 S HN 2.376 nan 8.310 nan 0.000 0.485 414 S N 2.314 118.021 115.700 0.012 0.000 2.387 414 S HA -0.217 4.253 4.470 0.000 0.000 0.230 414 S C 2.031 176.610 174.600 -0.035 0.000 1.035 414 S CA 1.654 59.853 58.200 -0.001 0.000 1.014 414 S CB -1.488 61.718 63.200 0.009 0.000 0.836 414 S HN 1.320 nan 8.310 nan 0.000 0.466 415 S N 1.555 117.224 115.700 -0.052 0.000 2.400 415 S HA -0.102 4.368 4.470 0.000 0.000 0.232 415 S C 1.174 175.694 174.600 -0.133 0.000 1.025 415 S CA 0.716 58.866 58.200 -0.083 0.000 0.993 415 S CB -0.493 62.655 63.200 -0.086 0.000 0.808 415 S HN 0.610 nan 8.310 nan 0.000 0.478 416 R N 2.220 122.614 120.500 -0.177 0.000 2.335 416 R HA 0.417 4.757 4.340 0.000 0.000 0.302 416 R C -3.101 173.103 176.300 -0.161 0.000 1.147 416 R CA -2.548 53.402 56.100 -0.249 0.000 1.111 416 R CB 0.848 30.843 30.300 -0.509 0.000 1.122 416 R HN 0.177 nan 8.270 nan 0.000 0.557 417 P HA -0.021 nan 4.420 nan 0.000 0.264 417 P C -0.523 176.743 177.300 -0.058 0.000 1.179 417 P CA 0.567 63.631 63.100 -0.060 0.000 0.763 417 P CB 0.446 32.114 31.700 -0.053 0.000 0.806 418 N N -1.500 117.204 118.700 0.007 0.000 2.900 418 N HA -0.185 4.555 4.740 0.000 0.000 0.240 418 N C -0.226 175.335 175.510 0.085 0.000 0.953 418 N CA 1.497 54.579 53.050 0.053 0.000 0.950 418 N CB -1.642 36.878 38.487 0.055 0.000 1.102 418 N HN 0.560 nan 8.380 nan 0.000 0.593 419 S N -0.534 115.185 115.700 0.031 0.000 2.593 419 S HA 0.639 5.109 4.470 0.000 0.000 0.269 419 S C 0.751 175.443 174.600 0.153 0.000 1.334 419 S CA 0.241 58.504 58.200 0.105 0.000 1.015 419 S CB 1.857 65.098 63.200 0.068 0.000 0.912 419 S HN 1.099 nan 8.310 nan 0.000 0.541 420 G N 0.115 109.016 108.800 0.169 0.000 2.535 420 G HA2 0.458 4.418 3.960 0.000 0.000 0.662 420 G HA3 0.458 4.418 3.960 0.000 0.000 0.662 420 G C -1.462 173.297 174.900 -0.235 0.000 1.417 420 G CA -0.492 44.650 45.100 0.070 0.000 0.866 420 G HN 1.845 nan 8.290 nan 0.000 0.647 421 L N -1.411 119.755 121.223 -0.095 0.000 2.720 421 L HA 1.072 5.412 4.340 0.000 0.000 0.261 421 L C -0.237 176.677 176.870 0.073 0.000 1.046 421 L CA -0.910 53.814 54.840 -0.194 0.000 0.886 421 L CB 1.406 43.390 42.059 -0.125 0.000 1.493 421 L HN 2.326 nan 8.230 nan 0.000 0.407 422 A N 0.108 122.888 122.820 -0.068 0.000 2.411 422 A HA 0.798 5.118 4.320 0.000 0.000 0.285 422 A C -0.609 176.720 177.584 -0.425 0.000 1.129 422 A CA -0.343 51.448 52.037 -0.411 0.000 0.736 422 A CB 1.109 19.319 19.000 -1.315 0.000 1.186 422 A HN 0.717 nan 8.150 nan 0.000 0.445 423 T N 3.035 117.234 114.554 -0.592 0.000 2.767 423 T HA 0.612 4.962 4.350 0.000 0.000 0.284 423 T C -0.417 173.822 174.700 -0.769 0.000 0.973 423 T CA 0.033 61.701 62.100 -0.720 0.000 0.996 423 T CB 0.564 68.737 68.868 -1.160 0.000 0.927 423 T HN 0.611 nan 8.240 nan 0.000 0.456 424 I N 5.019 125.318 120.570 -0.451 0.000 2.619 424 I HA 0.703 4.873 4.170 0.000 0.000 0.292 424 I C -1.146 174.835 176.117 -0.228 0.000 1.100 424 I CA -1.231 59.870 61.300 -0.332 0.000 1.043 424 I CB 1.504 39.411 38.000 -0.154 0.000 1.239 424 I HN 0.789 nan 8.210 nan 0.000 0.420 425 M N 4.531 124.017 119.600 -0.191 0.000 2.813 425 M HA 0.665 5.146 4.480 0.000 0.000 0.270 425 M C -1.574 174.715 176.300 -0.018 0.000 1.267 425 M CA -0.682 54.558 55.300 -0.099 0.000 0.822 425 M CB 2.122 34.649 32.600 -0.121 0.000 1.671 425 M HN 0.390 nan 8.290 nan 0.000 0.468 426 S N 0.345 116.072 115.700 0.046 0.000 2.566 426 S HA 0.407 4.877 4.470 0.000 0.000 0.273 426 S C -0.874 173.861 174.600 0.226 0.000 1.157 426 S CA -0.559 57.716 58.200 0.126 0.000 0.938 426 S CB 1.309 64.563 63.200 0.090 0.000 1.087 426 S HN 0.961 nan 8.310 nan 0.000 0.474 427 N N 2.985 121.892 118.700 0.344 0.000 2.270 427 N HA 0.257 4.997 4.740 0.000 0.000 0.198 427 N C 0.567 176.371 175.510 0.490 0.000 1.117 427 N CA 0.315 53.690 53.050 0.542 0.000 0.845 427 N CB 0.554 39.440 38.487 0.665 0.000 0.980 427 N HN 0.612 nan 8.380 nan 0.000 0.486 428 G N -0.160 108.840 108.800 0.333 0.000 3.107 428 G HA2 0.500 4.460 3.960 0.000 0.000 0.233 428 G HA3 0.500 4.460 3.960 0.000 0.000 0.233 428 G C -3.011 172.002 174.900 0.188 0.000 1.168 428 G CA -1.119 44.135 45.100 0.257 0.000 0.801 428 G HN -0.006 nan 8.290 nan 0.000 0.605 429 P HA 0.239 nan 4.420 nan 0.000 0.268 429 P C 0.637 177.992 177.300 0.091 0.000 1.208 429 P CA 0.372 63.543 63.100 0.119 0.000 0.777 429 P CB 0.558 32.333 31.700 0.125 0.000 0.875 430 G N 0.759 109.601 108.800 0.070 0.000 2.683 430 G HA2 0.500 4.460 3.960 0.000 0.000 0.260 430 G HA3 0.500 4.460 3.960 0.000 0.000 0.260 430 G C 0.099 175.002 174.900 0.005 0.000 1.238 430 G CA 0.214 45.343 45.100 0.049 0.000 0.934 430 G HN 0.732 nan 8.290 nan 0.000 0.534 431 G N -1.714 107.077 108.800 -0.016 0.000 2.428 431 G HA2 0.668 4.628 3.960 0.000 0.000 0.305 431 G HA3 0.668 4.628 3.960 0.000 0.000 0.305 431 G C -0.722 174.078 174.900 -0.166 0.000 1.260 431 G CA 0.509 45.551 45.100 -0.096 0.000 0.853 431 G HN 1.709 nan 8.290 nan 0.000 0.480 432 S N -1.109 114.386 115.700 -0.342 0.000 2.651 432 S HA 0.866 5.337 4.470 0.000 0.000 0.279 432 S C -1.176 173.126 174.600 -0.497 0.000 1.148 432 S CA -0.672 57.142 58.200 -0.643 0.000 0.837 432 S CB 2.697 65.147 63.200 -1.249 0.000 1.138 432 S HN 0.957 nan 8.310 nan 0.000 0.478 433 K N 0.345 120.423 120.400 -0.536 0.000 2.569 433 K HA 0.285 4.606 4.320 0.000 0.000 0.259 433 K C -2.110 174.304 176.600 -0.309 0.000 0.932 433 K CA -0.456 55.638 56.287 -0.323 0.000 0.833 433 K CB 1.307 33.666 32.500 -0.234 0.000 1.340 433 K HN 0.759 nan 8.250 nan 0.000 0.429 434 W N 5.035 126.244 121.300 -0.153 0.000 2.287 434 W HA 0.385 5.045 4.660 0.000 0.000 0.313 434 W C 0.182 176.742 176.519 0.067 0.000 1.267 434 W CA -0.168 57.179 57.345 0.003 0.000 1.201 434 W CB 0.851 30.351 29.460 0.065 0.000 1.196 434 W HN 0.244 nan 8.180 nan 0.000 0.536 435 M N 3.443 123.205 119.600 0.269 0.000 2.484 435 M HA 0.184 4.664 4.480 0.000 0.000 0.289 435 M C -1.364 174.719 176.300 -0.362 0.000 1.206 435 M CA -1.254 53.854 55.300 -0.320 0.000 0.892 435 M CB 2.345 34.624 32.600 -0.536 0.000 1.712 435 M HN 0.266 nan 8.290 nan 0.000 0.462 436 Y N 2.351 122.010 120.300 -1.068 0.000 2.393 436 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 436 Y C 0.488 176.100 175.900 -0.480 0.000 1.029 436 Y CA -0.259 57.101 58.100 -1.232 0.000 1.239 436 Y CB 0.832 38.370 38.460 -1.536 0.000 1.170 436 Y HN 0.435 nan 8.280 nan 0.000 0.515 437 V N 2.856 122.298 119.914 -0.788 0.000 3.427 437 V HA 0.633 4.753 4.120 0.000 0.000 0.305 437 V C 0.499 176.256 176.094 -0.562 0.000 1.412 437 V CA 0.158 62.184 62.300 -0.455 0.000 1.086 437 V CB -0.426 31.191 31.823 -0.342 0.000 0.964 437 V HN 1.317 nan 8.190 nan 0.000 0.439 438 G N 1.131 109.129 108.800 -1.337 0.000 3.355 438 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 438 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 438 G C 0.071 174.757 174.900 -0.356 0.000 1.097 438 G CA 0.000 44.635 45.100 -0.776 0.000 0.881 438 G HN 0.480 nan 8.290 nan 0.000 0.550 439 R N 1.276 121.752 120.500 -0.040 0.000 2.170 439 R HA -0.179 4.161 4.340 0.000 0.000 0.242 439 R C 2.755 179.088 176.300 0.054 0.000 1.145 439 R CA 2.212 58.372 56.100 0.100 0.000 0.984 439 R CB -0.059 30.366 30.300 0.208 0.000 0.869 439 R HN 0.744 nan 8.270 nan 0.000 0.455 440 Q N -0.379 119.451 119.800 0.049 0.000 2.437 440 Q HA -0.122 4.218 4.340 0.000 0.000 0.210 440 Q C 0.182 176.223 176.000 0.067 0.000 0.972 440 Q CA 1.083 56.924 55.803 0.063 0.000 0.903 440 Q CB -0.086 28.696 28.738 0.074 0.000 0.967 440 Q HN 0.374 nan 8.270 nan 0.000 0.486 441 N N 0.971 119.696 118.700 0.042 0.000 2.230 441 N HA 0.214 4.954 4.740 0.000 0.000 0.202 441 N C -0.106 175.403 175.510 -0.002 0.000 1.119 441 N CA 0.465 53.560 53.050 0.074 0.000 0.851 441 N CB 0.594 39.151 38.487 0.118 0.000 0.990 441 N HN 0.288 nan 8.380 nan 0.000 0.497 442 A N 0.118 122.937 122.820 -0.001 0.000 2.565 442 A HA 0.395 4.715 4.320 0.000 0.000 0.237 442 A C 1.497 179.085 177.584 0.008 0.000 1.053 442 A CA 0.973 53.008 52.037 -0.003 0.000 0.755 442 A CB -0.274 18.745 19.000 0.033 0.000 0.980 442 A HN 0.454 nan 8.150 nan 0.000 0.506 443 G N 0.974 109.769 108.800 -0.009 0.000 2.225 443 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 443 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 443 G C 0.328 175.241 174.900 0.021 0.000 0.988 443 G CA 0.691 45.797 45.100 0.009 0.000 0.625 443 G HN 0.973 nan 8.290 nan 0.000 0.527 444 Q N 0.418 120.231 119.800 0.022 0.000 2.354 444 Q HA 0.546 4.886 4.340 0.000 0.000 0.244 444 Q C -0.361 175.682 176.000 0.071 0.000 0.969 444 Q CA 0.481 56.352 55.803 0.113 0.000 0.885 444 Q CB 0.850 29.762 28.738 0.289 0.000 1.241 444 Q HN 0.189 nan 8.270 nan 0.000 0.461 445 T N 1.917 116.595 114.554 0.207 0.000 2.809 445 T HA 0.302 4.652 4.350 0.000 0.000 0.296 445 T C -1.272 173.683 174.700 0.423 0.000 1.015 445 T CA -0.599 61.614 62.100 0.187 0.000 0.954 445 T CB 0.241 69.176 68.868 0.112 0.000 0.950 445 T HN 0.317 nan 8.240 nan 0.000 0.450 446 W N 3.013 124.362 121.300 0.082 0.000 2.449 446 W HA 0.602 5.262 4.660 0.000 0.000 0.331 446 W C 0.663 177.325 176.519 0.239 0.000 1.119 446 W CA -0.979 56.457 57.345 0.152 0.000 1.240 446 W CB 0.775 30.379 29.460 0.240 0.000 1.251 446 W HN 0.589 nan 8.180 nan 0.000 0.576 447 T N -1.379 113.394 114.554 0.365 0.000 2.906 447 T HA 0.230 4.580 4.350 0.000 0.000 0.295 447 T C -0.883 173.788 174.700 -0.047 0.000 1.061 447 T CA -0.886 61.352 62.100 0.230 0.000 1.000 447 T CB 2.259 71.176 68.868 0.082 0.000 1.103 447 T HN 0.201 nan 8.240 nan 0.000 0.486 448 D N 1.297 121.498 120.400 -0.331 0.000 2.349 448 D HA 0.101 4.741 4.640 0.000 0.000 0.266 448 D C 1.166 177.274 176.300 -0.321 0.000 1.293 448 D CA -0.383 53.264 54.000 -0.588 0.000 0.926 448 D CB 0.216 40.612 40.800 -0.674 0.000 1.090 448 D HN 0.555 nan 8.370 nan 0.000 0.502 449 L N 2.900 123.941 121.223 -0.304 0.000 2.265 449 L HA -0.175 4.165 4.340 0.000 0.000 0.215 449 L C 2.316 179.087 176.870 -0.165 0.000 1.117 449 L CA 1.481 56.193 54.840 -0.214 0.000 0.782 449 L CB -0.374 41.555 42.059 -0.217 0.000 0.914 449 L HN 0.526 nan 8.230 nan 0.000 0.441 450 T N -4.558 109.883 114.554 -0.189 0.000 3.067 450 T HA 0.125 4.475 4.350 0.000 0.000 0.257 450 T C 1.555 176.181 174.700 -0.123 0.000 1.105 450 T CA 0.569 62.583 62.100 -0.143 0.000 1.104 450 T CB 0.374 69.155 68.868 -0.145 0.000 0.925 450 T HN 0.429 nan 8.240 nan 0.000 0.498 451 G N 1.787 110.502 108.800 -0.143 0.000 2.162 451 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 451 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 451 G C 0.852 175.697 174.900 -0.092 0.000 0.976 451 G CA 0.320 45.357 45.100 -0.106 0.000 0.655 451 G HN 0.516 nan 8.290 nan 0.000 0.533 452 N N 0.384 119.019 118.700 -0.109 0.000 2.457 452 N HA 0.010 4.750 4.740 0.000 0.000 0.180 452 N C 0.493 175.969 175.510 -0.056 0.000 1.050 452 N CA 0.799 53.804 53.050 -0.074 0.000 0.906 452 N CB 0.040 38.482 38.487 -0.074 0.000 0.968 452 N HN 0.592 nan 8.380 nan 0.000 0.445 453 N N -0.872 117.779 118.700 -0.081 0.000 2.336 453 N HA 0.196 4.937 4.740 0.000 0.000 0.290 453 N C 0.138 175.632 175.510 -0.027 0.000 1.058 453 N CA -0.219 52.817 53.050 -0.024 0.000 0.865 453 N CB 1.761 40.284 38.487 0.060 0.000 1.581 453 N HN -0.012 nan 8.380 nan 0.000 0.480 454 G N 0.963 109.754 108.800 -0.015 0.000 2.985 454 G HA2 0.200 4.160 3.960 0.000 0.000 0.209 454 G HA3 0.200 4.160 3.960 0.000 0.000 0.209 454 G C 0.555 175.460 174.900 0.010 0.000 1.165 454 G CA 0.162 45.252 45.100 -0.015 0.000 0.776 454 G HN 0.694 nan 8.290 nan 0.000 0.541 455 A N 0.298 123.146 122.820 0.047 0.000 2.511 455 A HA 0.531 4.851 4.320 0.000 0.000 0.242 455 A C 0.468 178.143 177.584 0.151 0.000 1.069 455 A CA 0.184 52.238 52.037 0.028 0.000 0.763 455 A CB 0.356 19.344 19.000 -0.019 0.000 1.001 455 A HN 0.159 nan 8.150 nan 0.000 0.498 456 S N 1.244 116.970 115.700 0.044 0.000 2.448 456 S HA 0.423 4.893 4.470 0.000 0.000 0.320 456 S C -0.375 174.222 174.600 -0.005 0.000 1.071 456 S CA -0.477 57.769 58.200 0.075 0.000 1.113 456 S CB 0.947 64.167 63.200 0.034 0.000 0.972 456 S HN 0.532 nan 8.310 nan 0.000 0.465 457 V N 4.470 124.379 119.914 -0.008 0.000 2.333 457 V HA 0.305 4.425 4.120 0.000 0.000 0.274 457 V C 0.377 176.342 176.094 -0.215 0.000 1.028 457 V CA -0.515 61.637 62.300 -0.248 0.000 0.851 457 V CB 1.108 32.559 31.823 -0.620 0.000 1.000 457 V HN 0.777 nan 8.190 nan 0.000 0.456 458 T N 6.605 121.033 114.554 -0.209 0.000 2.771 458 T HA 0.446 4.796 4.350 0.000 0.000 0.291 458 T C 0.169 174.735 174.700 -0.222 0.000 0.954 458 T CA -0.318 61.687 62.100 -0.159 0.000 1.045 458 T CB 0.562 69.384 68.868 -0.077 0.000 0.917 458 T HN 0.287 nan 8.240 nan 0.000 0.484 459 I N 4.940 125.352 120.570 -0.263 0.000 2.533 459 I HA 0.116 4.287 4.170 0.000 0.000 0.284 459 I C 1.021 177.097 176.117 -0.068 0.000 1.109 459 I CA -0.710 60.445 61.300 -0.241 0.000 1.412 459 I CB -0.436 37.351 38.000 -0.355 0.000 1.396 459 I HN 0.693 nan 8.210 nan 0.000 0.543 460 N N 4.934 123.657 118.700 0.039 0.000 2.322 460 N HA 0.104 4.844 4.740 0.000 0.000 0.270 460 N C 1.238 176.792 175.510 0.074 0.000 1.286 460 N CA 0.105 53.201 53.050 0.077 0.000 0.948 460 N CB -0.074 38.491 38.487 0.131 0.000 1.164 460 N HN 0.608 nan 8.380 nan 0.000 0.551 461 G N -1.040 107.798 108.800 0.063 0.000 2.442 461 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 461 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 461 G C 0.582 175.546 174.900 0.107 0.000 1.141 461 G CA 0.740 45.877 45.100 0.063 0.000 0.763 461 G HN 0.697 nan 8.290 nan 0.000 0.554 462 D N 0.298 120.794 120.400 0.161 0.000 2.349 462 D HA 0.183 4.823 4.640 0.000 0.000 0.224 462 D C 1.903 178.468 176.300 0.441 0.000 1.029 462 D CA 0.844 55.010 54.000 0.276 0.000 0.879 462 D CB -0.009 40.953 40.800 0.270 0.000 0.906 462 D HN 0.406 nan 8.370 nan 0.000 0.528 463 G N 0.472 109.433 108.800 0.269 0.000 2.132 463 G HA2 -0.245 3.715 3.960 0.000 0.000 0.234 463 G HA3 -0.245 3.715 3.960 0.000 0.000 0.234 463 G C -0.331 174.576 174.900 0.012 0.000 0.989 463 G CA -0.328 44.818 45.100 0.077 0.000 0.676 463 G HN 0.144 nan 8.290 nan 0.000 0.522 464 W N -0.189 121.165 121.300 0.090 0.000 2.578 464 W HA 0.688 5.348 4.660 0.000 0.000 0.346 464 W C 0.554 177.134 176.519 0.102 0.000 1.075 464 W CA 0.268 57.707 57.345 0.157 0.000 1.233 464 W CB 2.102 31.694 29.460 0.219 0.000 1.358 464 W HN 0.611 nan 8.180 nan 0.000 0.574 465 G N 0.825 109.757 108.800 0.220 0.000 2.706 465 G HA2 0.444 4.404 3.960 0.000 0.000 0.297 465 G HA3 0.444 4.404 3.960 0.000 0.000 0.297 465 G C -1.961 172.347 174.900 -0.987 0.000 1.403 465 G CA -0.849 43.971 45.100 -0.465 0.000 0.954 465 G HN 0.378 nan 8.290 nan 0.000 0.500 466 E N 1.230 120.497 120.200 -1.555 0.000 2.081 466 E HA 0.490 4.840 4.350 0.000 0.000 0.276 466 E C -1.009 174.767 176.600 -1.374 0.000 0.950 466 E CA -0.556 54.836 56.400 -1.680 0.000 0.776 466 E CB 0.547 29.002 29.700 -2.074 0.000 1.094 466 E HN 0.220 nan 8.360 nan 0.000 0.402 467 F N 3.719 123.193 119.950 -0.793 0.000 2.397 467 F HA 0.465 4.992 4.527 0.000 0.000 0.331 467 F C -0.208 175.201 175.800 -0.650 0.000 1.090 467 F CA -0.593 56.986 58.000 -0.702 0.000 1.065 467 F CB 0.816 39.431 39.000 -0.642 0.000 1.184 467 F HN 0.357 nan 8.300 nan 0.000 0.499 468 F N 0.098 119.983 119.950 -0.109 0.000 2.546 468 F HA 0.630 5.157 4.527 0.000 0.000 0.320 468 F C 0.175 176.043 175.800 0.112 0.000 1.076 468 F CA -0.833 57.158 58.000 -0.015 0.000 0.928 468 F CB 2.271 41.249 39.000 -0.036 0.000 1.189 468 F HN 0.303 nan 8.300 nan 0.000 0.465 469 T N 2.103 116.777 114.554 0.199 0.000 2.933 469 T HA 0.411 4.761 4.350 0.000 0.000 0.305 469 T C -0.665 174.094 174.700 0.099 0.000 1.092 469 T CA -0.747 61.427 62.100 0.124 0.000 1.008 469 T CB 0.848 69.741 68.868 0.042 0.000 1.102 469 T HN 0.495 nan 8.240 nan 0.000 0.469 470 N N 1.117 119.864 118.700 0.078 0.000 2.364 470 N HA 0.438 5.178 4.740 0.000 0.000 0.264 470 N C 0.568 176.120 175.510 0.071 0.000 1.263 470 N CA -0.181 52.910 53.050 0.067 0.000 0.959 470 N CB 0.454 38.971 38.487 0.051 0.000 1.204 470 N HN 0.821 nan 8.380 nan 0.000 0.550 471 G N -1.854 106.993 108.800 0.078 0.000 2.483 471 G HA2 0.380 4.340 3.960 0.000 0.000 0.248 471 G HA3 0.380 4.340 3.960 0.000 0.000 0.248 471 G C 0.688 175.671 174.900 0.138 0.000 1.248 471 G CA 0.065 45.228 45.100 0.105 0.000 0.838 471 G HN 0.724 nan 8.290 nan 0.000 0.566 472 G N -0.696 108.232 108.800 0.212 0.000 2.395 472 G HA2 0.025 3.985 3.960 0.000 0.000 0.300 472 G HA3 0.025 3.985 3.960 0.000 0.000 0.300 472 G C 0.384 175.415 174.900 0.219 0.000 0.998 472 G CA 1.094 46.397 45.100 0.337 0.000 1.046 472 G HN 1.441 nan 8.290 nan 0.000 0.513 473 S N -2.187 113.581 115.700 0.115 0.000 2.638 473 S HA 0.794 5.264 4.470 0.000 0.000 0.274 473 S C -0.891 173.692 174.600 -0.029 0.000 1.157 473 S CA 0.097 58.318 58.200 0.034 0.000 0.826 473 S CB 2.439 65.660 63.200 0.035 0.000 1.139 473 S HN 1.561 nan 8.310 nan 0.000 0.474 474 V N 1.617 121.488 119.914 -0.072 0.000 2.841 474 V HA 0.865 4.985 4.120 0.000 0.000 0.310 474 V C -1.074 174.944 176.094 -0.126 0.000 1.090 474 V CA -0.109 62.123 62.300 -0.114 0.000 0.930 474 V CB 2.114 33.846 31.823 -0.152 0.000 1.014 474 V HN 0.938 nan 8.190 nan 0.000 0.425 475 S N 3.808 119.419 115.700 -0.148 0.000 2.542 475 S HA 0.795 5.265 4.470 0.000 0.000 0.293 475 S C -1.121 173.326 174.600 -0.256 0.000 1.089 475 S CA -0.552 57.511 58.200 -0.228 0.000 0.961 475 S CB 1.996 65.058 63.200 -0.229 0.000 1.062 475 S HN 0.712 nan 8.310 nan 0.000 0.483 476 V N 3.441 123.157 119.914 -0.331 0.000 2.398 476 V HA 0.352 4.473 4.120 0.000 0.000 0.282 476 V C -1.554 174.354 176.094 -0.309 0.000 1.014 476 V CA -0.649 61.495 62.300 -0.259 0.000 0.838 476 V CB 0.305 32.009 31.823 -0.199 0.000 1.018 476 V HN 0.835 nan 8.190 nan 0.000 0.432 477 Y N 4.023 124.218 120.300 -0.174 0.000 2.304 477 Y HA 0.649 5.200 4.550 0.000 0.000 0.328 477 Y C 0.475 176.199 175.900 -0.294 0.000 1.123 477 Y CA -0.420 57.641 58.100 -0.065 0.000 1.218 477 Y CB 1.688 40.311 38.460 0.271 0.000 1.207 477 Y HN 0.548 nan 8.280 nan 0.000 0.495 478 V N -0.268 119.417 119.914 -0.382 0.000 3.181 478 V HA 0.457 4.577 4.120 0.000 0.000 0.308 478 V C -0.872 174.641 176.094 -0.968 0.000 1.214 478 V CA -1.384 60.281 62.300 -1.057 0.000 1.053 478 V CB 2.212 33.220 31.823 -1.359 0.000 1.069 478 V HN 0.809 nan 8.190 nan 0.000 0.441 479 N N 2.038 120.078 118.700 -1.099 0.000 2.663 479 N HA 0.287 5.027 4.740 0.000 0.000 0.250 479 N C -0.115 175.308 175.510 -0.145 0.000 1.129 479 N CA -0.317 52.472 53.050 -0.434 0.000 0.995 479 N CB 0.339 38.730 38.487 -0.160 0.000 1.324 479 N HN 0.884 nan 8.380 nan 0.000 0.512 480 Q N 0.000 119.735 119.800 -0.108 0.000 2.315 480 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 480 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 480 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 480 Q HN 0.000 nan 8.270 nan 0.000 0.481