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 2xdq_1_A DATA FIRST_RESID 6 DATA SEQUENCE PNALNFECET GNYHTFCPIS CVAWLYQKIE DSFFLVIGTK TCGYFLQNAM DATA SEQUENCE GVMIFAEPRY AMAELEEGDI SAQLNDYEEL KRLCLEIKRD RNPSVIVWIG DATA SEQUENCE TCTTEIIKMD LEGLAPKLEA EIGIPIVVAR ANGLDYAFTQ GEDTVLAAMA DATA SEQUENCE ARCPTSTXXX XXXXXXXXXX XXXXXXXXXX XXXXXXQYHP HPPLVLFGSL DATA SEQUENCE PDPVVTQLTL ELKKQGIKVS GWLPAKRYTE LPVIDEGYYV AGVNPFLSRT DATA SEQUENCE ATTLIRRRKC QLITAPFPIG PDGTRTWIEQ ICATFGIQPQ GLAEREAETW DATA SEQUENCE QKLSDYLELV RGKSVFFMGD NLLEISLARF LIRCGMRVLE IGIPYMDKRY DATA SEQUENCE QAAELALLSQ TCAEMGHPLP TIVEKPDNYN QLQRIKALQP DLVITGMAHA DATA SEQUENCE NPLEARGIST KWSVEFTFAQ IHGFGNARDI LELVTRPLRR NQALAGLGWQ DATA SEQUENCE KLVA 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.298 177.300 -0.003 0.000 1.155 6 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 6 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 7 N N 0.648 119.344 118.700 -0.006 0.000 2.354 7 N HA 0.621 5.361 4.740 0.000 0.000 0.287 7 N C -0.712 174.790 175.510 -0.014 0.000 1.016 7 N CA -0.081 52.965 53.050 -0.006 0.000 0.871 7 N CB 2.820 41.303 38.487 -0.007 0.000 1.299 7 N HN 0.080 nan 8.380 nan 0.000 0.482 8 A N 2.448 125.261 122.820 -0.012 0.000 2.274 8 A HA 0.560 4.880 4.320 0.000 0.000 0.297 8 A C 0.373 177.915 177.584 -0.071 0.000 1.191 8 A CA -0.491 51.533 52.037 -0.023 0.000 0.889 8 A CB 0.206 19.214 19.000 0.013 0.000 1.294 8 A HN 0.639 nan 8.150 nan 0.000 0.506 9 L N 1.106 122.252 121.223 -0.127 0.000 2.499 9 L HA 0.034 4.374 4.340 0.000 0.000 0.281 9 L C 0.802 177.441 176.870 -0.386 0.000 1.234 9 L CA 0.191 54.846 54.840 -0.309 0.000 0.839 9 L CB 0.040 41.808 42.059 -0.484 0.000 1.104 9 L HN 0.732 nan 8.230 nan 0.000 0.500 10 N N 1.399 119.836 118.700 -0.439 0.000 2.372 10 N HA 0.402 5.142 4.740 0.000 0.000 0.291 10 N C -1.583 173.660 175.510 -0.444 0.000 1.024 10 N CA -0.513 52.356 53.050 -0.302 0.000 0.873 10 N CB 1.117 39.524 38.487 -0.134 0.000 1.206 10 N HN 0.216 nan 8.380 nan 0.000 0.486 11 F N 1.516 121.454 119.950 -0.020 0.000 2.444 11 F HA 0.388 4.915 4.527 0.000 0.000 0.342 11 F C 0.617 176.410 175.800 -0.012 0.000 1.121 11 F CA -0.631 57.355 58.000 -0.024 0.000 0.997 11 F CB 1.779 40.764 39.000 -0.025 0.000 1.130 11 F HN 0.447 nan 8.300 nan 0.000 0.454 12 E N 0.986 121.279 120.200 0.154 0.000 2.404 12 E HA 0.729 5.079 4.350 0.000 0.000 0.264 12 E C -1.684 174.974 176.600 0.097 0.000 0.946 12 E CA -0.573 55.889 56.400 0.102 0.000 0.806 12 E CB 2.232 31.967 29.700 0.058 0.000 1.334 12 E HN 0.654 nan 8.360 nan 0.000 0.429 13 C N 1.303 120.652 119.300 0.081 0.000 2.716 13 C HA 0.452 4.912 4.460 0.000 0.000 0.366 13 C C -0.605 174.434 174.990 0.082 0.000 1.073 13 C CA -0.274 58.793 59.018 0.080 0.000 1.260 13 C CB 0.039 27.826 27.740 0.079 0.000 1.755 13 C HN 0.801 nan 8.230 nan 0.000 0.475 14 E N 0.889 121.144 120.200 0.091 0.000 3.032 14 E HA 0.292 4.642 4.350 0.000 0.000 0.229 14 E C 0.994 177.665 176.600 0.118 0.000 0.857 14 E CA 0.111 56.573 56.400 0.102 0.000 1.257 14 E CB 0.553 30.320 29.700 0.112 0.000 1.676 14 E HN 0.703 nan 8.360 nan 0.000 0.480 15 T N -2.024 112.609 114.554 0.132 0.000 3.118 15 T HA 0.116 4.466 4.350 0.000 0.000 0.260 15 T C 1.380 176.173 174.700 0.155 0.000 1.139 15 T CA 0.512 62.686 62.100 0.124 0.000 1.085 15 T CB -0.216 68.719 68.868 0.112 0.000 0.934 15 T HN 0.775 nan 8.240 nan 0.000 0.518 16 G N 1.473 110.414 108.800 0.235 0.000 2.175 16 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 16 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 16 G C 0.027 175.093 174.900 0.277 0.000 0.979 16 G CA 0.083 45.395 45.100 0.352 0.000 0.663 16 G HN 0.621 nan 8.290 nan 0.000 0.533 17 N N 0.681 119.528 118.700 0.244 0.000 2.807 17 N HA 0.547 5.287 4.740 0.000 0.000 0.259 17 N C -0.297 175.365 175.510 0.254 0.000 1.149 17 N CA -0.053 53.082 53.050 0.142 0.000 1.042 17 N CB -0.018 38.545 38.487 0.128 0.000 1.367 17 N HN 0.694 nan 8.380 nan 0.000 0.516 18 Y N -2.026 118.335 120.300 0.102 0.000 2.625 18 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 18 Y C -0.886 175.089 175.900 0.125 0.000 1.123 18 Y CA -1.479 56.728 58.100 0.177 0.000 1.046 18 Y CB 0.685 39.265 38.460 0.201 0.000 1.299 18 Y HN 0.140 nan 8.280 nan 0.000 0.464 19 H N 0.596 119.870 119.070 0.340 0.000 2.548 19 H HA 0.657 5.213 4.556 0.000 0.000 0.331 19 H C -0.272 175.240 175.328 0.306 0.000 1.093 19 H CA 0.803 56.980 56.048 0.216 0.000 1.367 19 H CB 1.654 31.530 29.762 0.191 0.000 1.455 19 H HN 0.897 nan 8.280 nan 0.000 0.519 20 T N 2.341 117.068 114.554 0.288 0.000 2.775 20 T HA 0.244 4.594 4.350 0.000 0.000 0.320 20 T C -1.558 173.282 174.700 0.233 0.000 1.597 20 T CA -0.789 61.488 62.100 0.295 0.000 1.022 20 T CB 0.317 69.429 68.868 0.407 0.000 1.485 20 T HN 0.204 nan 8.240 nan 0.000 0.494 21 F N 2.188 121.984 119.950 -0.257 0.000 2.443 21 F HA 0.423 4.950 4.527 0.000 0.000 0.353 21 F C 1.531 177.194 175.800 -0.227 0.000 1.101 21 F CA -1.409 56.371 58.000 -0.368 0.000 1.226 21 F CB 0.074 38.573 39.000 -0.834 0.000 1.140 21 F HN 0.709 nan 8.300 nan 0.000 0.557 22 C N 7.251 126.284 119.300 -0.445 0.000 2.665 22 C HA 0.080 4.540 4.460 0.000 0.000 0.416 22 C C -0.959 174.061 174.990 0.051 0.000 1.305 22 C CA -1.022 57.810 59.018 -0.310 0.000 1.903 22 C CB 0.198 27.556 27.740 -0.636 0.000 2.704 22 C HN 0.629 nan 8.230 nan 0.000 0.629 23 P HA -0.060 nan 4.420 nan 0.000 0.226 23 P C 1.230 178.617 177.300 0.145 0.000 1.153 23 P CA 1.241 64.468 63.100 0.212 0.000 0.777 23 P CB -0.336 31.474 31.700 0.184 0.000 0.794 24 I N -2.484 118.158 120.570 0.120 0.000 3.083 24 I HA -0.128 4.042 4.170 0.000 0.000 0.273 24 I C 1.516 177.667 176.117 0.057 0.000 1.297 24 I CA 1.266 62.617 61.300 0.086 0.000 1.452 24 I CB -0.942 37.123 38.000 0.109 0.000 1.078 24 I HN -0.092 nan 8.210 nan 0.000 0.484 25 S N 1.600 117.440 115.700 0.233 0.000 2.469 25 S HA -0.196 4.274 4.470 0.000 0.000 0.238 25 S C 2.124 176.591 174.600 -0.221 0.000 0.998 25 S CA 0.823 59.143 58.200 0.201 0.000 0.957 25 S CB -1.516 62.064 63.200 0.633 0.000 0.764 25 S HN 0.824 nan 8.310 nan 0.000 0.514 26 C N 1.577 120.563 119.300 -0.523 0.000 2.422 26 C HA 0.106 4.566 4.460 0.000 0.000 0.286 26 C C 2.576 176.807 174.990 -1.265 0.000 1.412 26 C CA -0.038 58.090 59.018 -1.483 0.000 1.786 26 C CB -2.086 25.160 27.740 -0.822 0.000 1.835 26 C HN 0.581 nan 8.230 nan 0.000 0.533 27 V N 1.330 120.776 119.914 -0.779 0.000 2.407 27 V HA 0.010 4.130 4.120 0.000 0.000 0.248 27 V C 2.836 178.546 176.094 -0.641 0.000 1.055 27 V CA 2.121 63.907 62.300 -0.856 0.000 1.049 27 V CB -1.738 29.790 31.823 -0.492 0.000 0.662 27 V HN 0.572 nan 8.190 nan 0.000 0.455 28 A N 1.176 123.725 122.820 -0.452 0.000 1.892 28 A HA -0.211 4.109 4.320 0.000 0.000 0.218 28 A C 1.998 179.443 177.584 -0.231 0.000 1.188 28 A CA 2.421 54.337 52.037 -0.202 0.000 0.631 28 A CB -1.177 17.780 19.000 -0.071 0.000 0.822 28 A HN 1.090 nan 8.150 nan 0.000 0.447 29 W N -0.947 120.231 121.300 -0.203 0.000 2.640 29 W HA 0.306 4.966 4.660 0.000 0.000 0.268 29 W C 1.296 177.686 176.519 -0.216 0.000 1.263 29 W CA 0.389 57.615 57.345 -0.198 0.000 1.344 29 W CB -0.499 28.920 29.460 -0.069 0.000 1.093 29 W HN 0.116 nan 8.180 nan 0.000 0.603 30 L N 0.716 121.566 121.223 -0.622 0.000 2.109 30 L HA -0.140 4.200 4.340 0.000 0.000 0.207 30 L C 2.802 179.554 176.870 -0.195 0.000 1.086 30 L CA 1.649 56.247 54.840 -0.403 0.000 0.760 30 L CB -1.050 40.648 42.059 -0.602 0.000 0.910 30 L HN 0.193 nan 8.230 nan 0.000 0.437 31 Y N -0.010 120.051 120.300 -0.397 0.000 2.242 31 Y HA -0.214 4.336 4.550 0.000 0.000 0.291 31 Y C 2.496 178.426 175.900 0.050 0.000 1.137 31 Y CA 1.019 59.118 58.100 -0.001 0.000 1.181 31 Y CB -0.746 37.694 38.460 -0.034 0.000 0.989 31 Y HN 0.026 nan 8.280 nan 0.000 0.527 32 Q N 1.062 120.444 119.800 -0.697 0.000 2.096 32 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 32 Q C 2.179 178.116 176.000 -0.104 0.000 0.982 32 Q CA 2.286 57.800 55.803 -0.482 0.000 0.850 32 Q CB -0.275 28.177 28.738 -0.475 0.000 0.901 32 Q HN 0.504 nan 8.270 nan 0.000 0.422 33 K N -0.149 120.239 120.400 -0.020 0.000 2.021 33 K HA 0.069 4.389 4.320 0.000 0.000 0.205 33 K C -0.047 176.621 176.600 0.113 0.000 1.047 33 K CA 0.837 57.162 56.287 0.064 0.000 0.943 33 K CB -0.032 32.539 32.500 0.119 0.000 0.725 33 K HN 0.181 nan 8.250 nan 0.000 0.439 34 I N 2.401 123.082 120.570 0.186 0.000 2.278 34 I HA 0.084 4.254 4.170 0.000 0.000 0.296 34 I C 0.698 176.956 176.117 0.235 0.000 1.121 34 I CA 0.010 61.447 61.300 0.230 0.000 1.267 34 I CB 1.009 39.193 38.000 0.308 0.000 1.447 34 I HN 0.241 nan 8.210 nan 0.000 0.509 35 E N 2.886 123.192 120.200 0.177 0.000 2.204 35 E HA -0.220 4.130 4.350 0.000 0.000 0.195 35 E C 0.813 177.520 176.600 0.178 0.000 0.990 35 E CA 1.229 57.729 56.400 0.166 0.000 0.821 35 E CB 0.144 29.916 29.700 0.120 0.000 0.750 35 E HN 0.744 nan 8.360 nan 0.000 0.477 36 D N -0.758 119.744 120.400 0.171 0.000 2.440 36 D HA -0.009 4.631 4.640 0.000 0.000 0.216 36 D C 0.140 176.519 176.300 0.133 0.000 1.150 36 D CA -0.146 53.941 54.000 0.144 0.000 0.832 36 D CB -0.105 40.770 40.800 0.125 0.000 0.992 36 D HN -0.044 nan 8.370 nan 0.000 0.502 37 S N -0.426 115.375 115.700 0.168 0.000 2.645 37 S HA 0.612 5.082 4.470 0.000 0.000 0.266 37 S C -0.452 174.238 174.600 0.151 0.000 1.258 37 S CA -0.839 57.410 58.200 0.082 0.000 0.990 37 S CB 1.026 64.270 63.200 0.074 0.000 0.967 37 S HN 0.164 nan 8.310 nan 0.000 0.556 38 F N 0.576 120.436 119.950 -0.149 0.000 2.573 38 F HA 0.587 5.114 4.527 0.000 0.000 0.316 38 F C -1.969 173.751 175.800 -0.134 0.000 1.148 38 F CA -1.434 56.536 58.000 -0.050 0.000 0.940 38 F CB 1.159 40.127 39.000 -0.055 0.000 1.214 38 F HN 0.549 nan 8.300 nan 0.000 0.448 39 F N 7.142 126.904 119.950 -0.314 0.000 2.371 39 F HA 0.474 5.001 4.527 0.000 0.000 0.363 39 F C -0.575 175.260 175.800 0.059 0.000 1.122 39 F CA -0.772 57.209 58.000 -0.031 0.000 1.129 39 F CB 1.292 40.283 39.000 -0.015 0.000 1.173 39 F HN 0.279 nan 8.300 nan 0.000 0.489 40 L N 5.602 127.064 121.223 0.398 0.000 2.265 40 L HA 0.612 4.952 4.340 0.000 0.000 0.289 40 L C -0.937 176.101 176.870 0.280 0.000 1.033 40 L CA -0.497 54.564 54.840 0.368 0.000 0.814 40 L CB 1.069 43.371 42.059 0.405 0.000 1.203 40 L HN 0.305 nan 8.230 nan 0.000 0.423 41 V N 7.052 127.106 119.914 0.233 0.000 2.350 41 V HA 0.361 4.481 4.120 0.000 0.000 0.276 41 V C 0.242 176.382 176.094 0.076 0.000 1.028 41 V CA -0.378 62.038 62.300 0.193 0.000 0.860 41 V CB 1.134 33.118 31.823 0.267 0.000 0.990 41 V HN 0.577 nan 8.190 nan 0.000 0.453 42 I N 5.343 125.916 120.570 0.006 0.000 2.291 42 I HA 0.696 4.866 4.170 0.000 0.000 0.292 42 I C 0.896 176.998 176.117 -0.025 0.000 1.064 42 I CA 0.681 61.935 61.300 -0.075 0.000 1.269 42 I CB 0.700 38.579 38.000 -0.202 0.000 1.418 42 I HN 0.790 nan 8.210 nan 0.000 0.485 43 G N 3.624 112.417 108.800 -0.012 0.000 2.664 43 G HA2 0.601 4.561 3.960 0.000 0.000 0.303 43 G HA3 0.601 4.561 3.960 0.000 0.000 0.303 43 G C -0.739 174.163 174.900 0.003 0.000 1.243 43 G CA -0.008 45.097 45.100 0.008 0.000 0.826 43 G HN 0.464 nan 8.290 nan 0.000 0.498 44 T N -2.111 112.452 114.554 0.016 0.000 2.844 44 T HA 0.458 4.808 4.350 0.000 0.000 0.274 44 T C 1.038 175.758 174.700 0.032 0.000 0.991 44 T CA -0.228 61.879 62.100 0.010 0.000 0.983 44 T CB 1.786 70.654 68.868 -0.001 0.000 1.310 44 T HN 0.381 nan 8.240 nan 0.000 0.596 45 K N -0.105 120.307 120.400 0.020 0.000 2.209 45 K HA -0.076 4.244 4.320 0.000 0.000 0.204 45 K C 2.311 178.948 176.600 0.062 0.000 1.048 45 K CA 1.527 57.835 56.287 0.035 0.000 0.940 45 K CB -0.630 31.868 32.500 -0.003 0.000 0.729 45 K HN 0.592 nan 8.250 nan 0.000 0.451 46 T N 0.965 115.541 114.554 0.036 0.000 2.652 46 T HA -0.185 4.165 4.350 0.000 0.000 0.267 46 T C 2.134 176.912 174.700 0.130 0.000 1.039 46 T CA 1.508 63.642 62.100 0.057 0.000 1.153 46 T CB -0.393 68.482 68.868 0.012 0.000 0.863 46 T HN 0.346 nan 8.240 nan 0.000 0.428 47 C N 1.335 120.700 119.300 0.108 0.000 2.440 47 C HA 0.100 4.560 4.460 0.000 0.000 0.278 47 C C 3.071 178.182 174.990 0.201 0.000 1.295 47 C CA 0.138 59.248 59.018 0.153 0.000 1.738 47 C CB -1.625 26.184 27.740 0.115 0.000 1.987 47 C HN 0.705 nan 8.230 nan 0.000 0.492 48 G N -1.239 107.663 108.800 0.169 0.000 2.422 48 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 48 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 48 G C 1.409 176.408 174.900 0.165 0.000 1.140 48 G CA 0.703 45.904 45.100 0.169 0.000 0.775 48 G HN 0.556 nan 8.290 nan 0.000 0.545 49 Y N 0.382 120.709 120.300 0.046 0.000 2.263 49 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 49 Y C 2.217 178.122 175.900 0.008 0.000 1.130 49 Y CA 0.893 59.005 58.100 0.019 0.000 1.179 49 Y CB -0.345 38.131 38.460 0.026 0.000 0.998 49 Y HN 0.192 nan 8.280 nan 0.000 0.532 50 F N 0.093 120.037 119.950 -0.009 0.000 2.051 50 F HA -0.223 4.304 4.527 0.000 0.000 0.296 50 F C 1.868 177.527 175.800 -0.235 0.000 1.122 50 F CA 1.824 59.731 58.000 -0.156 0.000 1.201 50 F CB -0.911 38.005 39.000 -0.140 0.000 0.978 50 F HN -0.004 nan 8.300 nan 0.000 0.472 51 L N 0.130 121.058 121.223 -0.493 0.000 2.083 51 L HA -0.223 4.117 4.340 0.000 0.000 0.209 51 L C 2.697 179.265 176.870 -0.503 0.000 1.083 51 L CA 1.747 56.168 54.840 -0.698 0.000 0.752 51 L CB -0.857 40.911 42.059 -0.485 0.000 0.899 51 L HN 0.350 nan 8.230 nan 0.000 0.433 52 Q N 0.082 119.698 119.800 -0.306 0.000 2.135 52 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 52 Q C 1.875 177.662 176.000 -0.355 0.000 0.981 52 Q CA 1.639 57.283 55.803 -0.266 0.000 0.856 52 Q CB 0.124 28.754 28.738 -0.181 0.000 0.902 52 Q HN 0.528 nan 8.270 nan 0.000 0.425 53 N N -0.231 118.207 118.700 -0.437 0.000 2.220 53 N HA -0.022 4.718 4.740 0.000 0.000 0.182 53 N C 1.670 176.946 175.510 -0.390 0.000 1.023 53 N CA 1.056 53.867 53.050 -0.399 0.000 0.856 53 N CB -0.196 38.021 38.487 -0.450 0.000 0.997 53 N HN 0.294 nan 8.380 nan 0.000 0.429 54 A N 2.370 124.822 122.820 -0.614 0.000 1.933 54 A HA -0.116 4.204 4.320 0.000 0.000 0.218 54 A C 2.058 179.433 177.584 -0.347 0.000 1.175 54 A CA 1.335 53.008 52.037 -0.606 0.000 0.628 54 A CB -0.608 17.624 19.000 -1.280 0.000 0.814 54 A HN 0.436 nan 8.150 nan 0.000 0.444 55 M N -1.133 118.242 119.600 -0.375 0.000 2.633 55 M HA 0.315 4.795 4.480 0.000 0.000 0.226 55 M C 1.285 177.490 176.300 -0.158 0.000 1.137 55 M CA 0.532 55.699 55.300 -0.223 0.000 1.020 55 M CB -1.074 31.391 32.600 -0.226 0.000 1.675 55 M HN 0.376 nan 8.290 nan 0.000 0.500 56 G N 2.195 110.902 108.800 -0.155 0.000 2.685 56 G HA2 -0.379 3.581 3.960 0.000 0.000 0.357 56 G HA3 -0.379 3.581 3.960 0.000 0.000 0.357 56 G C 0.718 175.593 174.900 -0.042 0.000 1.272 56 G CA 1.254 46.306 45.100 -0.079 0.000 0.972 56 G HN 0.308 nan 8.290 nan 0.000 0.550 57 V N 1.341 121.287 119.914 0.053 0.000 2.720 57 V HA -0.085 4.035 4.120 0.000 0.000 0.256 57 V C 2.759 178.927 176.094 0.122 0.000 1.082 57 V CA 2.581 64.991 62.300 0.182 0.000 1.101 57 V CB -0.272 31.639 31.823 0.146 0.000 0.693 57 V HN 0.572 nan 8.190 nan 0.000 0.479 58 M N -1.061 118.548 119.600 0.015 0.000 2.460 58 M HA -0.116 4.364 4.480 0.000 0.000 0.263 58 M C 1.849 178.137 176.300 -0.021 0.000 1.071 58 M CA 1.486 56.805 55.300 0.031 0.000 1.096 58 M CB -0.106 32.508 32.600 0.023 0.000 1.408 58 M HN 0.358 nan 8.290 nan 0.000 0.463 59 I N -0.116 120.326 120.570 -0.213 0.000 2.756 59 I HA -0.192 3.978 4.170 0.000 0.000 0.262 59 I C 0.547 176.378 176.117 -0.477 0.000 1.225 59 I CA 1.267 62.342 61.300 -0.376 0.000 1.472 59 I CB -0.076 37.582 38.000 -0.570 0.000 1.094 59 I HN 0.159 nan 8.210 nan 0.000 0.454 60 F N -0.158 119.806 119.950 0.024 0.000 2.693 60 F HA 0.394 4.921 4.527 -0.000 0.000 0.303 60 F C 1.744 177.565 175.800 0.034 0.000 1.097 60 F CA 0.168 58.181 58.000 0.021 0.000 1.330 60 F CB -0.504 38.502 39.000 0.011 0.000 1.067 60 F HN 0.010 nan 8.300 nan 0.000 0.565 61 A N 0.014 122.922 122.820 0.148 0.000 2.684 61 A HA 0.272 4.592 4.320 0.000 0.000 0.288 61 A C 0.552 178.202 177.584 0.110 0.000 1.337 61 A CA -0.260 51.861 52.037 0.139 0.000 0.946 61 A CB -0.927 18.162 19.000 0.147 0.000 1.093 61 A HN 0.421 nan 8.150 nan 0.000 0.543 62 E N 0.407 120.651 120.200 0.074 0.000 2.197 62 E HA -0.150 4.200 4.350 0.000 0.000 0.184 62 E C -2.209 174.383 176.600 -0.013 0.000 1.439 62 E CA 0.285 56.706 56.400 0.035 0.000 0.688 62 E CB -1.339 28.392 29.700 0.052 0.000 1.090 62 E HN 0.611 nan 8.360 nan 0.000 0.341 63 P HA -0.037 nan 4.420 nan 0.000 0.269 63 P C -0.257 176.697 177.300 -0.577 0.000 1.215 63 P CA 0.215 63.061 63.100 -0.423 0.000 0.780 63 P CB 0.576 32.065 31.700 -0.353 0.000 0.898 64 R N 1.537 121.433 120.500 -1.006 0.000 4.496 64 R HA 0.205 4.545 4.340 0.000 0.000 0.211 64 R C -0.452 175.095 176.300 -1.254 0.000 1.738 64 R CA -0.090 55.556 56.100 -0.756 0.000 1.528 64 R CB -0.854 29.292 30.300 -0.257 0.000 1.414 64 R HN 0.544 nan 8.270 nan 0.000 0.812 65 Y N -1.104 118.484 120.300 -1.186 0.000 2.519 65 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 65 Y C -1.965 173.688 175.900 -0.411 0.000 1.089 65 Y CA -1.191 56.410 58.100 -0.832 0.000 1.025 65 Y CB 1.418 39.585 38.460 -0.489 0.000 1.318 65 Y HN 0.149 nan 8.280 nan 0.000 0.452 66 A N 5.806 128.066 122.820 -0.934 0.000 2.606 66 A HA 0.754 5.074 4.320 0.000 0.000 0.293 66 A C -1.592 175.713 177.584 -0.465 0.000 1.082 66 A CA -1.100 50.407 52.037 -0.883 0.000 0.685 66 A CB 1.586 20.468 19.000 -0.197 0.000 1.284 66 A HN 0.659 nan 8.150 nan 0.000 0.408 67 M N 1.302 120.722 119.600 -0.301 0.000 2.235 67 M HA 0.457 4.937 4.480 0.000 0.000 0.351 67 M C 0.528 176.799 176.300 -0.048 0.000 1.178 67 M CA -0.310 54.968 55.300 -0.036 0.000 1.143 67 M CB 0.824 33.429 32.600 0.009 0.000 1.530 67 M HN 0.930 nan 8.290 nan 0.000 0.461 68 A N 3.226 126.025 122.820 -0.035 0.000 2.621 68 A HA 0.272 4.592 4.320 0.000 0.000 0.329 68 A C 0.182 177.729 177.584 -0.060 0.000 1.458 68 A CA -0.503 51.490 52.037 -0.072 0.000 1.052 68 A CB -0.319 18.600 19.000 -0.134 0.000 1.142 68 A HN 0.817 nan 8.150 nan 0.000 0.523 69 E N 3.210 123.382 120.200 -0.046 0.000 2.180 69 E HA 0.335 4.685 4.350 0.000 0.000 0.283 69 E C -0.908 175.667 176.600 -0.042 0.000 1.061 69 E CA -0.292 56.088 56.400 -0.032 0.000 0.861 69 E CB 0.405 30.092 29.700 -0.022 0.000 1.056 69 E HN 0.656 nan 8.360 nan 0.000 0.407 70 L N 4.625 125.823 121.223 -0.041 0.000 2.331 70 L HA 0.208 4.548 4.340 0.000 0.000 0.278 70 L C 0.491 177.340 176.870 -0.035 0.000 1.106 70 L CA -0.165 54.648 54.840 -0.045 0.000 0.824 70 L CB 0.845 42.877 42.059 -0.046 0.000 1.142 70 L HN 0.557 nan 8.230 nan 0.000 0.443 71 E N 1.412 121.591 120.200 -0.035 0.000 2.280 71 E HA 0.085 4.435 4.350 0.000 0.000 0.261 71 E C 0.450 177.035 176.600 -0.026 0.000 1.088 71 E CA -0.633 55.750 56.400 -0.029 0.000 0.915 71 E CB 1.039 30.723 29.700 -0.027 0.000 1.141 71 E HN 0.547 nan 8.360 nan 0.000 0.433 72 E N 0.875 121.061 120.200 -0.023 0.000 2.130 72 E HA -0.216 4.134 4.350 0.000 0.000 0.196 72 E C 1.858 178.447 176.600 -0.020 0.000 0.998 72 E CA 1.410 57.797 56.400 -0.021 0.000 0.806 72 E CB -0.289 29.400 29.700 -0.019 0.000 0.738 72 E HN 0.745 nan 8.360 nan 0.000 0.459 73 G N 0.421 109.209 108.800 -0.020 0.000 2.448 73 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 73 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 73 G C 1.196 176.084 174.900 -0.020 0.000 1.127 73 G CA 0.839 45.928 45.100 -0.018 0.000 0.766 73 G HN 0.237 nan 8.290 nan 0.000 0.552 74 D N 0.457 120.842 120.400 -0.025 0.000 2.194 74 D HA -0.041 4.599 4.640 0.000 0.000 0.204 74 D C 2.443 178.728 176.300 -0.026 0.000 0.964 74 D CA 0.272 54.255 54.000 -0.030 0.000 0.846 74 D CB 0.135 40.911 40.800 -0.041 0.000 0.962 74 D HN 0.177 nan 8.370 nan 0.000 0.490 75 I N 1.292 121.847 120.570 -0.024 0.000 2.353 75 I HA -0.154 4.016 4.170 0.000 0.000 0.248 75 I C 2.249 178.356 176.117 -0.016 0.000 1.119 75 I CA 0.980 62.268 61.300 -0.021 0.000 1.417 75 I CB -1.133 36.855 38.000 -0.020 0.000 1.078 75 I HN -0.079 nan 8.210 nan 0.000 0.421 76 S N 0.657 116.348 115.700 -0.015 0.000 2.575 76 S HA 0.398 4.868 4.470 0.000 0.000 0.215 76 S C 1.402 175.996 174.600 -0.010 0.000 0.966 76 S CA 0.306 58.499 58.200 -0.012 0.000 0.911 76 S CB 0.007 63.200 63.200 -0.011 0.000 0.780 76 S HN 0.490 nan 8.310 nan 0.000 0.514 77 A N 0.539 123.353 122.820 -0.010 0.000 2.861 77 A HA -0.255 4.065 4.320 0.000 0.000 0.261 77 A C 1.595 179.176 177.584 -0.005 0.000 1.351 77 A CA 1.251 53.284 52.037 -0.007 0.000 0.904 77 A CB -2.270 16.727 19.000 -0.003 0.000 1.076 77 A HN 0.514 nan 8.150 nan 0.000 0.729 78 Q N -1.143 118.652 119.800 -0.008 0.000 2.226 78 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 78 Q C 0.736 176.732 176.000 -0.006 0.000 0.975 78 Q CA 1.199 56.998 55.803 -0.007 0.000 0.866 78 Q CB -0.075 28.658 28.738 -0.009 0.000 0.915 78 Q HN 0.852 nan 8.270 nan 0.000 0.440 79 L N 1.393 122.612 121.223 -0.008 0.000 2.317 79 L HA 0.303 4.643 4.340 0.000 0.000 0.281 79 L C 0.431 177.300 176.870 -0.001 0.000 1.024 79 L CA -0.591 54.245 54.840 -0.007 0.000 0.810 79 L CB 1.316 43.365 42.059 -0.016 0.000 1.240 79 L HN -0.019 nan 8.230 nan 0.000 0.427 80 N N 2.326 121.033 118.700 0.011 0.000 2.405 80 N HA -0.056 4.684 4.740 0.000 0.000 0.260 80 N C 0.426 175.956 175.510 0.034 0.000 1.152 80 N CA -0.338 52.731 53.050 0.031 0.000 0.948 80 N CB 1.193 39.712 38.487 0.052 0.000 1.111 80 N HN 0.692 nan 8.380 nan 0.000 0.485 81 D N 3.967 124.384 120.400 0.028 0.000 2.133 81 D HA -0.291 4.349 4.640 0.000 0.000 0.195 81 D C 1.509 177.822 176.300 0.021 0.000 0.997 81 D CA 1.534 55.534 54.000 -0.000 0.000 0.840 81 D CB -0.707 40.086 40.800 -0.012 0.000 0.947 81 D HN 0.700 nan 8.370 nan 0.000 0.452 82 Y N 0.932 121.221 120.300 -0.017 0.000 2.200 82 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 82 Y C 2.312 178.217 175.900 0.008 0.000 1.137 82 Y CA 1.923 60.029 58.100 0.011 0.000 1.163 82 Y CB -0.137 38.341 38.460 0.030 0.000 0.988 82 Y HN -0.094 nan 8.280 nan 0.000 0.518 83 E N 0.284 120.576 120.200 0.153 0.000 2.106 83 E HA -0.160 4.190 4.350 0.000 0.000 0.192 83 E C 2.031 178.600 176.600 -0.052 0.000 0.984 83 E CA 1.388 57.825 56.400 0.061 0.000 0.806 83 E CB -0.092 29.662 29.700 0.090 0.000 0.750 83 E HN 0.457 nan 8.360 nan 0.000 0.458 84 E N 0.068 120.231 120.200 -0.061 0.000 2.028 84 E HA -0.150 4.200 4.350 0.000 0.000 0.191 84 E C 2.289 178.807 176.600 -0.136 0.000 0.988 84 E CA 0.787 57.134 56.400 -0.088 0.000 0.799 84 E CB -0.361 29.289 29.700 -0.084 0.000 0.755 84 E HN 0.324 nan 8.360 nan 0.000 0.447 85 L N 1.032 122.140 121.223 -0.193 0.000 2.079 85 L HA -0.220 4.120 4.340 0.000 0.000 0.210 85 L C 2.675 179.449 176.870 -0.160 0.000 1.081 85 L CA 1.468 56.174 54.840 -0.222 0.000 0.752 85 L CB -0.389 41.476 42.059 -0.323 0.000 0.896 85 L HN 0.100 nan 8.230 nan 0.000 0.433 86 K N 0.529 120.783 120.400 -0.243 0.000 2.009 86 K HA -0.264 4.057 4.320 0.000 0.000 0.210 86 K C 2.347 178.883 176.600 -0.108 0.000 1.049 86 K CA 1.702 57.868 56.287 -0.200 0.000 0.929 86 K CB -0.196 32.154 32.500 -0.250 0.000 0.714 86 K HN 0.092 nan 8.250 nan 0.000 0.440 87 R N 0.685 121.129 120.500 -0.093 0.000 2.091 87 R HA -0.152 4.188 4.340 0.000 0.000 0.238 87 R C 2.248 178.503 176.300 -0.076 0.000 1.136 87 R CA 1.949 58.007 56.100 -0.069 0.000 0.959 87 R CB -0.344 29.922 30.300 -0.058 0.000 0.856 87 R HN 0.403 nan 8.270 nan 0.000 0.437 88 L N -2.397 118.775 121.223 -0.085 0.000 2.416 88 L HA 0.207 4.547 4.340 0.000 0.000 0.216 88 L C 2.093 178.904 176.870 -0.098 0.000 1.098 88 L CA 0.630 55.416 54.840 -0.091 0.000 0.840 88 L CB -0.707 41.298 42.059 -0.089 0.000 0.981 88 L HN -0.014 nan 8.230 nan 0.000 0.462 89 C N 0.102 119.363 119.300 -0.064 0.000 2.432 89 C HA 0.051 4.511 4.460 0.000 0.000 0.280 89 C C 2.748 177.677 174.990 -0.102 0.000 1.353 89 C CA 0.669 59.658 59.018 -0.050 0.000 1.766 89 C CB -1.014 26.758 27.740 0.053 0.000 1.924 89 C HN 0.617 nan 8.230 nan 0.000 0.509 90 L N 0.167 121.335 121.223 -0.091 0.000 2.072 90 L HA -0.125 4.215 4.340 0.000 0.000 0.205 90 L C 2.551 179.356 176.870 -0.108 0.000 1.079 90 L CA 1.456 56.242 54.840 -0.090 0.000 0.752 90 L CB -0.585 41.433 42.059 -0.067 0.000 0.906 90 L HN 0.345 nan 8.230 nan 0.000 0.436 91 E N 0.396 120.528 120.200 -0.113 0.000 2.049 91 E HA -0.273 4.077 4.350 0.000 0.000 0.198 91 E C 2.177 178.669 176.600 -0.181 0.000 1.007 91 E CA 1.733 58.059 56.400 -0.124 0.000 0.809 91 E CB -0.191 29.442 29.700 -0.111 0.000 0.749 91 E HN 0.397 nan 8.360 nan 0.000 0.450 92 I N 1.064 121.474 120.570 -0.266 0.000 2.113 92 I HA -0.372 3.798 4.170 0.000 0.000 0.242 92 I C 2.602 178.530 176.117 -0.316 0.000 1.064 92 I CA 1.463 62.496 61.300 -0.445 0.000 1.320 92 I CB -0.361 37.234 38.000 -0.676 0.000 1.028 92 I HN 0.073 nan 8.210 nan 0.000 0.406 93 K N 1.115 121.384 120.400 -0.219 0.000 2.097 93 K HA -0.239 4.081 4.320 0.000 0.000 0.206 93 K C 2.384 178.916 176.600 -0.114 0.000 1.049 93 K CA 1.369 57.565 56.287 -0.151 0.000 0.933 93 K CB -0.100 32.332 32.500 -0.114 0.000 0.717 93 K HN 0.199 nan 8.250 nan 0.000 0.442 94 R N 0.493 120.928 120.500 -0.108 0.000 2.070 94 R HA -0.134 4.206 4.340 0.000 0.000 0.233 94 R C 0.989 177.246 176.300 -0.072 0.000 1.137 94 R CA 2.183 58.236 56.100 -0.077 0.000 0.945 94 R CB -0.115 30.144 30.300 -0.069 0.000 0.845 94 R HN 0.242 nan 8.270 nan 0.000 0.430 95 D N -0.680 119.665 120.400 -0.092 0.000 2.348 95 D HA 0.000 4.640 4.640 0.000 0.000 0.211 95 D C 1.428 177.696 176.300 -0.054 0.000 0.998 95 D CA 0.488 54.447 54.000 -0.068 0.000 0.873 95 D CB 0.339 41.097 40.800 -0.069 0.000 0.925 95 D HN 0.177 nan 8.370 nan 0.000 0.524 96 R N -0.140 120.311 120.500 -0.081 0.000 2.492 96 R HA 0.059 4.399 4.340 0.000 0.000 0.219 96 R C 0.160 176.447 176.300 -0.021 0.000 0.886 96 R CA -0.114 55.967 56.100 -0.032 0.000 1.003 96 R CB -0.330 29.953 30.300 -0.029 0.000 1.345 96 R HN -0.071 nan 8.270 nan 0.000 0.631 97 N N 1.613 120.280 118.700 -0.055 0.000 2.714 97 N HA -0.100 4.640 4.740 0.000 0.000 0.252 97 N C -2.496 173.003 175.510 -0.019 0.000 1.014 97 N CA 0.251 53.278 53.050 -0.039 0.000 0.735 97 N CB -0.456 38.020 38.487 -0.019 0.000 0.924 97 N HN 0.180 nan 8.380 nan 0.000 0.540 98 P HA 0.136 nan 4.420 nan 0.000 0.272 98 P C 0.126 177.399 177.300 -0.045 0.000 1.230 98 P CA -0.195 62.904 63.100 -0.001 0.000 0.788 98 P CB 0.732 32.438 31.700 0.010 0.000 0.949 99 S N -0.686 114.989 115.700 -0.041 0.000 2.517 99 S HA 0.193 4.663 4.470 0.000 0.000 0.214 99 S C 0.648 175.049 174.600 -0.332 0.000 0.991 99 S CA -0.122 58.023 58.200 -0.091 0.000 0.906 99 S CB 0.096 63.319 63.200 0.038 0.000 0.789 99 S HN 0.466 nan 8.310 nan 0.000 0.513 100 V N 1.431 121.126 119.914 -0.365 0.000 2.969 100 V HA 0.498 4.618 4.120 0.000 0.000 0.304 100 V C -2.058 173.833 176.094 -0.338 0.000 1.192 100 V CA -0.985 60.973 62.300 -0.570 0.000 0.962 100 V CB 1.919 33.124 31.823 -1.030 0.000 1.045 100 V HN 0.213 nan 8.190 nan 0.000 0.428 101 I N 6.086 126.461 120.570 -0.326 0.000 2.377 101 I HA 0.541 4.711 4.170 0.000 0.000 0.293 101 I C -0.544 175.378 176.117 -0.325 0.000 0.987 101 I CA -0.888 60.282 61.300 -0.216 0.000 1.185 101 I CB 1.945 39.862 38.000 -0.138 0.000 1.341 101 I HN 0.343 nan 8.210 nan 0.000 0.455 102 V N 5.395 125.125 119.914 -0.308 0.000 2.398 102 V HA 0.307 4.427 4.120 0.000 0.000 0.286 102 V C -0.752 175.404 176.094 0.105 0.000 1.026 102 V CA -0.586 61.551 62.300 -0.273 0.000 0.868 102 V CB 1.290 32.742 31.823 -0.618 0.000 0.982 102 V HN 0.525 nan 8.190 nan 0.000 0.443 103 W N 5.064 126.354 121.300 -0.017 0.000 2.338 103 W HA 0.573 5.233 4.660 -0.000 0.000 0.307 103 W C -0.472 176.093 176.519 0.077 0.000 1.167 103 W CA -1.572 55.797 57.345 0.040 0.000 1.208 103 W CB 1.000 30.474 29.460 0.024 0.000 1.228 103 W HN 0.301 nan 8.180 nan 0.000 0.499 104 I N 3.204 123.970 120.570 0.327 0.000 2.307 104 I HA 0.304 4.474 4.170 0.000 0.000 0.289 104 I C 1.107 177.325 176.117 0.168 0.000 1.021 104 I CA -0.323 61.117 61.300 0.235 0.000 1.224 104 I CB 0.454 38.585 38.000 0.218 0.000 1.376 104 I HN 0.404 nan 8.210 nan 0.000 0.470 105 G N 4.087 112.983 108.800 0.160 0.000 2.491 105 G HA2 0.470 4.430 3.960 0.000 0.000 0.242 105 G HA3 0.470 4.430 3.960 0.000 0.000 0.242 105 G C -0.194 174.760 174.900 0.090 0.000 1.266 105 G CA 0.012 45.178 45.100 0.110 0.000 0.844 105 G HN 0.482 nan 8.290 nan 0.000 0.571 106 T N 0.019 114.605 114.554 0.054 0.000 2.887 106 T HA 0.214 4.564 4.350 0.000 0.000 0.292 106 T C 1.393 176.104 174.700 0.017 0.000 1.087 106 T CA -0.356 61.768 62.100 0.039 0.000 1.009 106 T CB 1.370 70.257 68.868 0.030 0.000 1.203 106 T HN 0.571 nan 8.240 nan 0.000 0.518 107 C N 0.854 120.155 119.300 0.002 0.000 2.385 107 C HA -0.109 4.351 4.460 0.000 0.000 0.275 107 C C 2.907 177.889 174.990 -0.014 0.000 1.207 107 C CA 1.263 60.272 59.018 -0.015 0.000 1.760 107 C CB -1.200 26.522 27.740 -0.029 0.000 2.051 107 C HN 0.980 nan 8.230 nan 0.000 0.467 108 T N 0.877 115.423 114.554 -0.013 0.000 2.746 108 T HA -0.167 4.183 4.350 0.000 0.000 0.267 108 T C 1.970 176.660 174.700 -0.016 0.000 1.039 108 T CA 2.346 64.436 62.100 -0.017 0.000 1.142 108 T CB -0.492 68.365 68.868 -0.019 0.000 0.866 108 T HN 0.859 nan 8.240 nan 0.000 0.444 109 T N 0.629 115.175 114.554 -0.013 0.000 2.821 109 T HA -0.074 4.276 4.350 0.000 0.000 0.267 109 T C 1.731 176.430 174.700 -0.002 0.000 1.046 109 T CA 0.863 62.955 62.100 -0.013 0.000 1.139 109 T CB -0.191 68.669 68.868 -0.015 0.000 0.871 109 T HN 0.276 nan 8.240 nan 0.000 0.454 110 E N 1.621 121.821 120.200 0.001 0.000 2.017 110 E HA -0.019 4.331 4.350 0.000 0.000 0.193 110 E C 2.364 178.960 176.600 -0.006 0.000 0.997 110 E CA 1.199 57.599 56.400 0.000 0.000 0.804 110 E CB -0.549 29.147 29.700 -0.008 0.000 0.757 110 E HN 0.573 nan 8.360 nan 0.000 0.448 111 I N 1.576 122.139 120.570 -0.012 0.000 2.208 111 I HA -0.247 3.923 4.170 0.000 0.000 0.245 111 I C 2.496 178.607 176.117 -0.011 0.000 1.097 111 I CA 1.197 62.488 61.300 -0.014 0.000 1.363 111 I CB -0.462 37.527 38.000 -0.018 0.000 1.051 111 I HN 0.120 nan 8.210 nan 0.000 0.413 112 I N -1.865 118.698 120.570 -0.011 0.000 3.735 112 I HA 0.083 4.253 4.170 0.000 0.000 0.310 112 I C -0.151 175.963 176.117 -0.005 0.000 1.270 112 I CA -0.192 61.102 61.300 -0.010 0.000 1.207 112 I CB -0.110 37.882 38.000 -0.014 0.000 1.013 112 I HN -0.020 nan 8.210 nan 0.000 0.452 113 K N 2.187 122.586 120.400 -0.001 0.000 4.856 113 K HA -0.180 4.140 4.320 0.000 0.000 0.306 113 K C -0.535 176.072 176.600 0.011 0.000 0.895 113 K CA 0.967 57.258 56.287 0.007 0.000 0.963 113 K CB -1.481 31.024 32.500 0.007 0.000 1.737 113 K HN 0.692 nan 8.250 nan 0.000 0.424 114 M N 1.995 121.603 119.600 0.013 0.000 2.101 114 M HA 0.106 4.586 4.480 0.000 0.000 0.340 114 M C -0.080 176.246 176.300 0.043 0.000 1.057 114 M CA -0.528 54.781 55.300 0.015 0.000 0.984 114 M CB 0.745 33.337 32.600 -0.014 0.000 1.560 114 M HN 0.242 nan 8.290 nan 0.000 0.435 115 D N 4.996 125.432 120.400 0.060 0.000 2.662 115 D HA 0.089 4.729 4.640 0.000 0.000 0.228 115 D C 0.945 177.330 176.300 0.142 0.000 1.093 115 D CA 0.159 54.211 54.000 0.087 0.000 1.075 115 D CB -0.209 40.638 40.800 0.078 0.000 1.122 115 D HN 0.688 nan 8.370 nan 0.000 0.475 116 L N 1.044 122.364 121.223 0.162 0.000 2.046 116 L HA -0.132 4.208 4.340 0.000 0.000 0.208 116 L C 2.076 179.123 176.870 0.295 0.000 1.077 116 L CA 1.054 56.078 54.840 0.306 0.000 0.747 116 L CB -0.369 41.884 42.059 0.324 0.000 0.896 116 L HN 0.303 nan 8.230 nan 0.000 0.432 117 E N 0.208 120.516 120.200 0.179 0.000 2.265 117 E HA -0.136 4.214 4.350 0.000 0.000 0.196 117 E C 2.196 178.856 176.600 0.101 0.000 0.996 117 E CA 0.925 57.396 56.400 0.118 0.000 0.832 117 E CB -0.215 29.536 29.700 0.085 0.000 0.756 117 E HN 0.584 nan 8.360 nan 0.000 0.491 118 G N 0.756 109.628 108.800 0.120 0.000 2.459 118 G HA2 -0.069 3.891 3.960 0.000 0.000 0.213 118 G HA3 -0.069 3.891 3.960 0.000 0.000 0.213 118 G C 1.529 176.512 174.900 0.139 0.000 1.155 118 G CA -0.095 45.066 45.100 0.101 0.000 0.811 118 G HN 0.050 nan 8.290 nan 0.000 0.534 119 L N 0.677 122.035 121.223 0.226 0.000 2.179 119 L HA 0.118 4.458 4.340 0.000 0.000 0.208 119 L C 3.292 180.348 176.870 0.309 0.000 1.096 119 L CA 0.685 55.730 54.840 0.341 0.000 0.779 119 L CB -0.378 41.945 42.059 0.440 0.000 0.922 119 L HN 0.264 nan 8.230 nan 0.000 0.443 120 A N 1.287 124.216 122.820 0.181 0.000 1.865 120 A HA -0.124 4.196 4.320 0.000 0.000 0.217 120 A C -0.009 177.520 177.584 -0.091 0.000 1.191 120 A CA 1.756 53.703 52.037 -0.149 0.000 0.623 120 A CB -1.831 16.990 19.000 -0.299 0.000 0.826 120 A HN 0.287 nan 8.150 nan 0.000 0.444 121 P HA -0.124 nan 4.420 nan 0.000 0.217 121 P C 1.365 178.678 177.300 0.021 0.000 1.150 121 P CA 1.575 64.664 63.100 -0.018 0.000 0.832 121 P CB 0.007 31.707 31.700 -0.001 0.000 0.787 122 K N 0.066 120.514 120.400 0.080 0.000 1.985 122 K HA -0.127 4.193 4.320 0.000 0.000 0.210 122 K C 1.990 178.701 176.600 0.185 0.000 1.047 122 K CA 1.227 57.590 56.287 0.128 0.000 0.932 122 K CB -1.426 31.163 32.500 0.149 0.000 0.716 122 K HN -0.068 nan 8.250 nan 0.000 0.439 123 L N 1.548 122.923 121.223 0.253 0.000 2.079 123 L HA -0.181 4.159 4.340 0.000 0.000 0.210 123 L C 2.261 179.135 176.870 0.007 0.000 1.081 123 L CA 2.083 56.999 54.840 0.127 0.000 0.752 123 L CB -0.642 41.434 42.059 0.029 0.000 0.896 123 L HN 0.473 nan 8.230 nan 0.000 0.433 124 E N -0.653 119.514 120.200 -0.055 0.000 2.049 124 E HA -0.317 4.033 4.350 0.000 0.000 0.198 124 E C 2.110 178.685 176.600 -0.041 0.000 1.007 124 E CA 1.596 57.942 56.400 -0.091 0.000 0.809 124 E CB -0.277 29.355 29.700 -0.114 0.000 0.749 124 E HN 0.576 nan 8.360 nan 0.000 0.450 125 A N 0.855 123.671 122.820 -0.008 0.000 1.908 125 A HA -0.276 4.044 4.320 0.000 0.000 0.218 125 A C 2.103 179.694 177.584 0.012 0.000 1.181 125 A CA 1.915 53.954 52.037 0.003 0.000 0.627 125 A CB -0.729 18.279 19.000 0.015 0.000 0.818 125 A HN 0.534 nan 8.150 nan 0.000 0.445 126 E N -1.025 119.197 120.200 0.036 0.000 2.204 126 E HA -0.076 4.274 4.350 0.000 0.000 0.194 126 E C 1.417 178.025 176.600 0.014 0.000 0.989 126 E CA 1.123 57.549 56.400 0.044 0.000 0.824 126 E CB -0.092 29.669 29.700 0.102 0.000 0.756 126 E HN 0.639 nan 8.360 nan 0.000 0.477 127 I N -1.584 118.982 120.570 -0.008 0.000 4.187 127 I HA 0.264 4.434 4.170 0.000 0.000 0.326 127 I C 1.461 177.553 176.117 -0.042 0.000 1.302 127 I CA 0.598 61.880 61.300 -0.030 0.000 1.196 127 I CB 1.239 39.210 38.000 -0.048 0.000 1.095 127 I HN 0.323 nan 8.210 nan 0.000 0.411 128 G N 1.516 110.291 108.800 -0.042 0.000 2.217 128 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 128 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 128 G C 0.379 175.241 174.900 -0.064 0.000 0.990 128 G CA -0.072 45.002 45.100 -0.043 0.000 0.627 128 G HN 0.268 nan 8.290 nan 0.000 0.522 129 I N 1.885 122.398 120.570 -0.094 0.000 2.377 129 I HA 0.369 4.539 4.170 0.000 0.000 0.293 129 I C -2.233 173.772 176.117 -0.187 0.000 0.987 129 I CA -2.550 58.667 61.300 -0.139 0.000 1.185 129 I CB 1.902 39.809 38.000 -0.155 0.000 1.341 129 I HN -0.198 nan 8.210 nan 0.000 0.455 130 P HA 0.119 nan 4.420 nan 0.000 0.262 130 P C -0.782 176.306 177.300 -0.354 0.000 1.182 130 P CA 0.517 63.459 63.100 -0.264 0.000 0.761 130 P CB 0.361 31.856 31.700 -0.343 0.000 0.795 131 I N 3.165 123.520 120.570 -0.358 0.000 2.418 131 I HA 0.282 4.452 4.170 0.000 0.000 0.287 131 I C -0.411 175.456 176.117 -0.417 0.000 1.008 131 I CA -0.934 60.049 61.300 -0.528 0.000 1.104 131 I CB 2.014 39.521 38.000 -0.821 0.000 1.264 131 I HN -0.050 nan 8.210 nan 0.000 0.438 132 V N 7.226 126.922 119.914 -0.363 0.000 2.417 132 V HA 0.379 4.499 4.120 0.000 0.000 0.291 132 V C -0.036 175.983 176.094 -0.125 0.000 1.024 132 V CA -0.672 61.519 62.300 -0.182 0.000 0.861 132 V CB 2.202 33.970 31.823 -0.092 0.000 0.985 132 V HN 0.375 nan 8.190 nan 0.000 0.436 133 V N 4.274 124.168 119.914 -0.033 0.000 2.427 133 V HA 0.809 4.929 4.120 0.000 0.000 0.286 133 V C 0.312 176.471 176.094 0.108 0.000 1.034 133 V CA -0.268 62.087 62.300 0.093 0.000 0.893 133 V CB 1.647 33.549 31.823 0.133 0.000 0.982 133 V HN 0.991 nan 8.190 nan 0.000 0.452 134 A N 5.326 128.236 122.820 0.151 0.000 2.357 134 A HA 0.636 4.956 4.320 0.000 0.000 0.295 134 A C -0.167 177.508 177.584 0.152 0.000 1.121 134 A CA -0.752 51.364 52.037 0.131 0.000 0.742 134 A CB 0.812 19.893 19.000 0.134 0.000 1.181 134 A HN 0.807 nan 8.150 nan 0.000 0.454 135 R N 2.040 122.630 120.500 0.150 0.000 2.891 135 R HA 0.395 4.735 4.340 0.000 0.000 0.248 135 R C 0.132 176.572 176.300 0.234 0.000 1.439 135 R CA 0.145 56.349 56.100 0.173 0.000 1.288 135 R CB 0.615 31.010 30.300 0.159 0.000 1.212 135 R HN 0.668 nan 8.270 nan 0.000 0.605 136 A N 3.333 126.270 122.820 0.194 0.000 2.690 136 A HA 0.233 4.553 4.320 0.000 0.000 0.342 136 A C -0.483 177.219 177.584 0.197 0.000 1.410 136 A CA -0.827 51.340 52.037 0.217 0.000 0.958 136 A CB -0.241 18.830 19.000 0.120 0.000 1.153 136 A HN 0.793 nan 8.150 nan 0.000 0.497 137 N N -0.353 118.479 118.700 0.221 0.000 2.328 137 N HA 0.555 5.295 4.740 0.000 0.000 0.299 137 N C 0.995 176.534 175.510 0.048 0.000 1.179 137 N CA -0.316 52.789 53.050 0.092 0.000 0.793 137 N CB 1.423 39.933 38.487 0.038 0.000 1.366 137 N HN 0.054 nan 8.380 nan 0.000 0.493 138 G N -0.019 108.773 108.800 -0.013 0.000 2.498 138 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 138 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 138 G C 0.998 175.851 174.900 -0.077 0.000 1.119 138 G CA 0.393 45.460 45.100 -0.054 0.000 0.766 138 G HN 0.524 nan 8.290 nan 0.000 0.552 139 L N -0.062 121.110 121.223 -0.085 0.000 2.131 139 L HA -0.020 4.320 4.340 0.000 0.000 0.210 139 L C 1.904 178.668 176.870 -0.176 0.000 1.092 139 L CA 1.265 56.038 54.840 -0.111 0.000 0.759 139 L CB -0.017 41.984 42.059 -0.097 0.000 0.903 139 L HN 0.132 nan 8.230 nan 0.000 0.435 140 D N -2.960 117.267 120.400 -0.288 0.000 2.479 140 D HA 0.128 4.768 4.640 0.000 0.000 0.221 140 D C -0.459 175.434 176.300 -0.678 0.000 1.104 140 D CA 0.363 53.996 54.000 -0.611 0.000 0.849 140 D CB 1.030 41.215 40.800 -1.024 0.000 1.072 140 D HN 0.064 nan 8.370 nan 0.000 0.502 141 Y N 0.109 120.405 120.300 -0.006 0.000 2.597 141 Y HA 0.585 5.135 4.550 0.000 0.000 0.340 141 Y C -0.596 175.345 175.900 0.068 0.000 1.097 141 Y CA -1.792 56.315 58.100 0.012 0.000 1.037 141 Y CB 1.583 40.049 38.460 0.010 0.000 1.305 141 Y HN -0.231 nan 8.280 nan 0.000 0.463 142 A N 2.150 125.159 122.820 0.314 0.000 2.342 142 A HA 0.700 5.020 4.320 0.000 0.000 0.323 142 A C 0.113 177.904 177.584 0.345 0.000 1.125 142 A CA -0.431 51.794 52.037 0.314 0.000 0.785 142 A CB 0.480 19.710 19.000 0.383 0.000 1.221 142 A HN 0.755 nan 8.150 nan 0.000 0.463 143 F N 2.036 122.093 119.950 0.179 0.000 2.740 143 F HA -0.437 4.090 4.527 0.000 0.000 0.234 143 F C 2.386 178.256 175.800 0.116 0.000 1.423 143 F CA 3.428 61.553 58.000 0.208 0.000 1.879 143 F CB -1.629 37.496 39.000 0.208 0.000 0.523 143 F HN 0.893 nan 8.300 nan 0.000 0.334 144 T N -0.493 113.877 114.554 -0.307 0.000 3.051 144 T HA -0.127 4.223 4.350 0.000 0.000 0.269 144 T C 1.635 175.999 174.700 -0.561 0.000 1.127 144 T CA 1.512 63.124 62.100 -0.813 0.000 1.107 144 T CB -0.458 67.186 68.868 -2.042 0.000 0.898 144 T HN 0.683 nan 8.240 nan 0.000 0.517 145 Q N 0.773 120.461 119.800 -0.187 0.000 2.226 145 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 145 Q C 2.660 178.582 176.000 -0.130 0.000 0.975 145 Q CA 1.015 56.763 55.803 -0.091 0.000 0.866 145 Q CB -0.641 28.089 28.738 -0.013 0.000 0.915 145 Q HN 0.756 nan 8.270 nan 0.000 0.440 146 G N 1.516 110.301 108.800 -0.026 0.000 2.505 146 G HA2 -0.366 3.594 3.960 0.000 0.000 0.220 146 G HA3 -0.366 3.594 3.960 0.000 0.000 0.220 146 G C 1.192 176.073 174.900 -0.031 0.000 1.145 146 G CA 1.208 46.296 45.100 -0.020 0.000 0.761 146 G HN 0.474 nan 8.290 nan 0.000 0.571 147 E N 0.157 120.381 120.200 0.040 0.000 2.152 147 E HA -0.126 4.224 4.350 0.000 0.000 0.192 147 E C 1.978 178.672 176.600 0.157 0.000 0.983 147 E CA 1.069 57.555 56.400 0.143 0.000 0.818 147 E CB -0.164 29.794 29.700 0.430 0.000 0.758 147 E HN 0.381 nan 8.360 nan 0.000 0.467 148 D N -0.106 120.366 120.400 0.120 0.000 2.117 148 D HA -0.147 4.493 4.640 0.000 0.000 0.198 148 D C 2.077 178.362 176.300 -0.026 0.000 0.982 148 D CA 2.198 56.248 54.000 0.084 0.000 0.828 148 D CB -0.216 40.623 40.800 0.065 0.000 0.967 148 D HN 0.316 nan 8.370 nan 0.000 0.464 149 T N -2.346 112.138 114.554 -0.116 0.000 2.904 149 T HA -0.041 4.309 4.350 0.000 0.000 0.267 149 T C 2.104 176.806 174.700 0.002 0.000 1.059 149 T CA 1.053 63.084 62.100 -0.115 0.000 1.137 149 T CB -0.590 68.150 68.868 -0.213 0.000 0.879 149 T HN -0.025 nan 8.240 nan 0.000 0.467 150 V N 1.232 121.174 119.914 0.047 0.000 2.270 150 V HA -0.020 4.100 4.120 0.000 0.000 0.245 150 V C 2.670 178.831 176.094 0.113 0.000 1.043 150 V CA 1.203 63.571 62.300 0.114 0.000 1.014 150 V CB -0.714 31.216 31.823 0.178 0.000 0.645 150 V HN 0.331 nan 8.190 nan 0.000 0.447 151 L N 0.395 121.689 121.223 0.118 0.000 2.131 151 L HA -0.065 4.275 4.340 0.000 0.000 0.210 151 L C 2.537 179.436 176.870 0.047 0.000 1.092 151 L CA 2.038 56.948 54.840 0.117 0.000 0.759 151 L CB -1.303 40.857 42.059 0.168 0.000 0.903 151 L HN 0.297 nan 8.230 nan 0.000 0.435 152 A N -0.752 122.076 122.820 0.013 0.000 1.902 152 A HA -0.144 4.176 4.320 0.000 0.000 0.217 152 A C 2.499 180.080 177.584 -0.005 0.000 1.181 152 A CA 1.733 53.754 52.037 -0.027 0.000 0.623 152 A CB -0.835 18.140 19.000 -0.041 0.000 0.818 152 A HN 0.383 nan 8.150 nan 0.000 0.443 153 A N -1.025 121.808 122.820 0.023 0.000 1.898 153 A HA -0.095 4.225 4.320 0.000 0.000 0.216 153 A C 2.178 179.786 177.584 0.040 0.000 1.181 153 A CA 1.898 53.954 52.037 0.032 0.000 0.620 153 A CB -0.473 18.555 19.000 0.047 0.000 0.819 153 A HN 0.415 nan 8.150 nan 0.000 0.442 154 M N -0.310 119.328 119.600 0.062 0.000 2.108 154 M HA -0.145 4.335 4.480 0.000 0.000 0.261 154 M C 2.541 178.856 176.300 0.025 0.000 1.066 154 M CA 1.548 56.891 55.300 0.071 0.000 1.107 154 M CB -1.584 31.077 32.600 0.102 0.000 1.356 154 M HN 0.496 nan 8.290 nan 0.000 0.406 155 A N 0.340 123.163 122.820 0.006 0.000 1.971 155 A HA -0.164 4.156 4.320 0.000 0.000 0.222 155 A C 2.362 179.927 177.584 -0.032 0.000 1.182 155 A CA 2.412 54.432 52.037 -0.028 0.000 0.649 155 A CB -0.960 18.000 19.000 -0.066 0.000 0.818 155 A HN 0.542 nan 8.150 nan 0.000 0.458 156 A N -1.412 121.397 122.820 -0.019 0.000 2.067 156 A HA -0.027 4.293 4.320 0.000 0.000 0.219 156 A C 2.106 179.681 177.584 -0.014 0.000 1.158 156 A CA 1.676 53.702 52.037 -0.018 0.000 0.661 156 A CB -0.277 18.717 19.000 -0.009 0.000 0.801 156 A HN 0.399 nan 8.150 nan 0.000 0.452 157 R N -1.097 119.401 120.500 -0.004 0.000 2.276 157 R HA 0.138 4.478 4.340 0.000 0.000 0.196 157 R C 0.038 176.300 176.300 -0.063 0.000 0.961 157 R CA 0.072 56.169 56.100 -0.005 0.000 1.024 157 R CB -0.777 29.557 30.300 0.058 0.000 0.940 157 R HN 0.501 nan 8.270 nan 0.000 0.480 158 C N 3.390 122.651 119.300 -0.066 0.000 2.634 158 C HA 0.154 4.614 4.460 0.000 0.000 0.418 158 C C -1.803 173.149 174.990 -0.064 0.000 1.373 158 C CA -1.383 57.591 59.018 -0.074 0.000 1.756 158 C CB 0.204 27.916 27.740 -0.047 0.000 2.589 158 C HN 0.347 nan 8.230 nan 0.000 0.602 159 P HA 0.095 nan 4.420 nan 0.000 0.270 159 P C -0.139 177.127 177.300 -0.056 0.000 1.223 159 P CA 0.307 63.379 63.100 -0.046 0.000 0.785 159 P CB 0.505 32.186 31.700 -0.032 0.000 0.923 160 T N -1.021 113.500 114.554 -0.056 0.000 2.952 160 T HA 0.180 4.530 4.350 0.000 0.000 0.286 160 T C 1.554 176.220 174.700 -0.056 0.000 1.024 160 T CA -0.034 62.016 62.100 -0.083 0.000 1.029 160 T CB 0.653 69.474 68.868 -0.078 0.000 1.094 160 T HN 0.404 nan 8.240 nan 0.000 0.515 161 S N 1.942 117.599 115.700 -0.072 0.000 2.400 161 S HA -0.061 4.409 4.470 0.000 0.000 0.234 161 S C 0.938 175.537 174.600 -0.002 0.000 1.049 161 S CA 2.377 60.569 58.200 -0.013 0.000 1.039 161 S CB -0.810 62.389 63.200 -0.001 0.000 0.856 161 S HN 1.221 nan 8.310 nan 0.000 0.465 193 Y N 0.263 120.537 120.300 -0.044 0.000 2.665 193 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 193 Y C 0.338 176.188 175.900 -0.083 0.000 1.085 193 Y CA -0.934 57.172 58.100 0.010 0.000 1.096 193 Y CB 1.421 39.915 38.460 0.056 0.000 1.301 193 Y HN 0.554 nan 8.280 nan 0.000 0.493 194 H N 0.366 119.576 119.070 0.234 0.000 2.500 194 H HA 0.161 4.717 4.556 0.000 0.000 0.351 194 H C -1.628 173.712 175.328 0.021 0.000 1.281 194 H CA -1.598 54.521 56.048 0.118 0.000 1.368 194 H CB 0.988 30.820 29.762 0.118 0.000 1.616 194 H HN 0.395 nan 8.280 nan 0.000 0.591 195 P HA -0.147 nan 4.420 nan 0.000 0.215 195 P C -0.330 176.812 177.300 -0.263 0.000 1.157 195 P CA 1.245 64.297 63.100 -0.080 0.000 0.874 195 P CB -0.370 31.308 31.700 -0.036 0.000 0.790 196 H N -1.318 117.590 119.070 -0.271 0.000 3.085 196 H HA -0.119 4.437 4.556 0.000 0.000 0.294 196 H C -2.246 172.754 175.328 -0.548 0.000 0.933 196 H CA -1.072 54.612 56.048 -0.607 0.000 1.302 196 H CB -1.862 27.206 29.762 -1.156 0.000 1.128 196 H HN 0.124 nan 8.280 nan 0.000 0.613 197 P HA 0.184 nan 4.420 nan 0.000 0.274 197 P C -2.518 174.599 177.300 -0.305 0.000 1.246 197 P CA -1.398 61.536 63.100 -0.278 0.000 0.795 197 P CB 0.195 31.906 31.700 0.019 0.000 1.006 198 P HA 0.004 nan 4.420 nan 0.000 0.261 198 P C -0.754 176.415 177.300 -0.218 0.000 1.183 198 P CA 0.452 63.229 63.100 -0.538 0.000 0.761 198 P CB 0.082 30.978 31.700 -1.340 0.000 0.785 199 L N 5.797 126.999 121.223 -0.036 0.000 2.307 199 L HA 0.541 4.881 4.340 0.000 0.000 0.284 199 L C -1.023 175.880 176.870 0.056 0.000 1.023 199 L CA -0.397 54.516 54.840 0.122 0.000 0.810 199 L CB 1.684 43.847 42.059 0.175 0.000 1.231 199 L HN 0.053 nan 8.230 nan 0.000 0.423 200 V N 6.306 126.285 119.914 0.109 0.000 2.531 200 V HA 0.458 4.578 4.120 0.000 0.000 0.301 200 V C -0.140 175.961 176.094 0.011 0.000 1.034 200 V CA -0.538 61.809 62.300 0.079 0.000 0.865 200 V CB 1.728 33.662 31.823 0.185 0.000 0.995 200 V HN 0.656 nan 8.190 nan 0.000 0.424 201 L N 5.326 126.383 121.223 -0.277 0.000 2.360 201 L HA 0.719 5.059 4.340 0.000 0.000 0.271 201 L C -0.630 175.978 176.870 -0.438 0.000 1.057 201 L CA -0.527 53.989 54.840 -0.540 0.000 0.803 201 L CB 1.426 42.761 42.059 -1.206 0.000 1.207 201 L HN 0.708 nan 8.230 nan 0.000 0.445 202 F N -0.758 119.030 119.950 -0.270 0.000 2.565 202 F HA 0.938 5.465 4.527 0.000 0.000 0.313 202 F C -0.007 175.834 175.800 0.068 0.000 1.091 202 F CA -1.110 56.861 58.000 -0.047 0.000 0.915 202 F CB 1.933 40.950 39.000 0.027 0.000 1.208 202 F HN 0.564 nan 8.300 nan 0.000 0.453 203 G N 1.042 110.051 108.800 0.349 0.000 2.760 203 G HA2 0.296 4.256 3.960 0.000 0.000 0.540 203 G HA3 0.296 4.256 3.960 0.000 0.000 0.540 203 G C -1.348 173.761 174.900 0.349 0.000 1.476 203 G CA -0.695 44.565 45.100 0.267 0.000 0.949 203 G HN 0.994 nan 8.290 nan 0.000 0.633 204 S N 1.123 117.005 115.700 0.302 0.000 2.505 204 S HA 0.738 5.208 4.470 0.000 0.000 0.276 204 S C 0.445 175.112 174.600 0.111 0.000 1.274 204 S CA -0.142 58.206 58.200 0.246 0.000 1.053 204 S CB 0.047 63.456 63.200 0.348 0.000 0.919 204 S HN 0.700 nan 8.310 nan 0.000 0.490 205 L N 5.133 126.352 121.223 -0.006 0.000 2.393 205 L HA 0.526 4.866 4.340 0.000 0.000 0.260 205 L C -2.398 174.402 176.870 -0.118 0.000 1.002 205 L CA -2.656 52.119 54.840 -0.109 0.000 0.818 205 L CB 2.273 44.205 42.059 -0.213 0.000 1.369 205 L HN 0.434 nan 8.230 nan 0.000 0.412 206 P HA -0.005 nan 4.420 nan 0.000 0.265 206 P C 0.003 177.222 177.300 -0.136 0.000 1.193 206 P CA 0.156 63.208 63.100 -0.081 0.000 0.765 206 P CB 0.681 32.349 31.700 -0.052 0.000 0.823 207 D N 5.111 125.436 120.400 -0.124 0.000 2.192 207 D HA -0.217 4.423 4.640 0.000 0.000 0.189 207 D C -0.788 175.432 176.300 -0.133 0.000 1.007 207 D CA 2.134 56.047 54.000 -0.146 0.000 0.859 207 D CB -1.086 39.661 40.800 -0.089 0.000 0.936 207 D HN 0.342 nan 8.370 nan 0.000 0.447 208 P HA -0.132 nan 4.420 nan 0.000 0.217 208 P C 1.376 178.627 177.300 -0.081 0.000 1.148 208 P CA 0.921 63.982 63.100 -0.066 0.000 0.828 208 P CB 0.075 31.750 31.700 -0.042 0.000 0.783 209 V N -1.478 118.370 119.914 -0.110 0.000 2.951 209 V HA -0.097 4.023 4.120 0.000 0.000 0.255 209 V C 2.371 178.359 176.094 -0.176 0.000 1.088 209 V CA 1.049 63.281 62.300 -0.113 0.000 1.109 209 V CB -0.754 31.008 31.823 -0.101 0.000 0.724 209 V HN -0.031 nan 8.190 nan 0.000 0.471 210 V N 0.319 120.045 119.914 -0.315 0.000 2.270 210 V HA -0.245 3.875 4.120 0.000 0.000 0.245 210 V C 2.628 178.575 176.094 -0.245 0.000 1.043 210 V CA 2.714 64.678 62.300 -0.560 0.000 1.014 210 V CB -0.982 30.339 31.823 -0.836 0.000 0.645 210 V HN 0.596 nan 8.190 nan 0.000 0.447 211 T N -0.343 114.118 114.554 -0.154 0.000 2.624 211 T HA -0.357 3.993 4.350 0.000 0.000 0.268 211 T C 1.915 176.623 174.700 0.015 0.000 1.041 211 T CA 2.168 64.241 62.100 -0.044 0.000 1.159 211 T CB -0.384 68.463 68.868 -0.035 0.000 0.863 211 T HN 0.513 nan 8.240 nan 0.000 0.434 212 Q N 0.226 120.028 119.800 0.002 0.000 2.061 212 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 212 Q C 2.460 178.513 176.000 0.088 0.000 0.984 212 Q CA 1.299 57.125 55.803 0.039 0.000 0.846 212 Q CB -0.373 28.374 28.738 0.016 0.000 0.902 212 Q HN 0.483 nan 8.270 nan 0.000 0.421 213 L N -0.345 120.938 121.223 0.101 0.000 2.072 213 L HA -0.140 4.200 4.340 0.000 0.000 0.205 213 L C 2.386 179.444 176.870 0.314 0.000 1.079 213 L CA 1.122 56.090 54.840 0.214 0.000 0.752 213 L CB -0.523 41.697 42.059 0.268 0.000 0.906 213 L HN 0.279 nan 8.230 nan 0.000 0.436 214 T N 0.358 115.101 114.554 0.316 0.000 2.708 214 T HA -0.242 4.108 4.350 0.000 0.000 0.266 214 T C 1.798 176.641 174.700 0.239 0.000 1.037 214 T CA 1.367 63.665 62.100 0.331 0.000 1.146 214 T CB -0.312 68.730 68.868 0.289 0.000 0.865 214 T HN 0.215 nan 8.240 nan 0.000 0.435 215 L N 0.677 122.008 121.223 0.181 0.000 2.551 215 L HA 0.064 4.404 4.340 0.000 0.000 0.228 215 L C 2.288 179.254 176.870 0.159 0.000 1.153 215 L CA 1.051 55.984 54.840 0.155 0.000 0.851 215 L CB -0.109 42.016 42.059 0.110 0.000 0.959 215 L HN 0.103 nan 8.230 nan 0.000 0.451 216 E N -0.407 119.903 120.200 0.184 0.000 2.076 216 E HA -0.152 4.198 4.350 0.000 0.000 0.190 216 E C 1.904 178.616 176.600 0.186 0.000 0.979 216 E CA 1.066 57.584 56.400 0.197 0.000 0.807 216 E CB -0.079 29.754 29.700 0.221 0.000 0.761 216 E HN 0.337 nan 8.360 nan 0.000 0.454 217 L N 0.860 122.198 121.223 0.192 0.000 2.201 217 L HA -0.013 4.327 4.340 0.000 0.000 0.212 217 L C 2.141 179.118 176.870 0.178 0.000 1.105 217 L CA 1.443 56.368 54.840 0.142 0.000 0.775 217 L CB -0.525 41.596 42.059 0.104 0.000 0.913 217 L HN 0.069 nan 8.230 nan 0.000 0.440 218 K N -0.190 120.342 120.400 0.221 0.000 2.211 218 K HA -0.148 4.172 4.320 0.000 0.000 0.203 218 K C 1.786 178.483 176.600 0.161 0.000 1.050 218 K CA 1.047 57.494 56.287 0.267 0.000 0.945 218 K CB 0.124 32.773 32.500 0.250 0.000 0.732 218 K HN 0.237 nan 8.250 nan 0.000 0.451 219 K N -0.261 120.218 120.400 0.131 0.000 2.432 219 K HA -0.032 4.288 4.320 0.000 0.000 0.196 219 K C 1.298 177.956 176.600 0.096 0.000 1.038 219 K CA 0.526 56.869 56.287 0.093 0.000 0.986 219 K CB 0.330 32.881 32.500 0.085 0.000 0.782 219 K HN 0.126 nan 8.250 nan 0.000 0.485 220 Q N -0.435 119.433 119.800 0.113 0.000 2.247 220 Q HA 0.102 4.442 4.340 0.000 0.000 0.211 220 Q C 0.487 176.572 176.000 0.142 0.000 0.861 220 Q CA 0.335 56.188 55.803 0.084 0.000 0.949 220 Q CB 1.363 30.121 28.738 0.033 0.000 1.115 220 Q HN 0.434 nan 8.270 nan 0.000 0.507 221 G N 1.927 110.874 108.800 0.245 0.000 2.289 221 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 221 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 221 G C -0.163 175.005 174.900 0.447 0.000 1.089 221 G CA -0.010 45.353 45.100 0.438 0.000 0.939 221 G HN 0.285 nan 8.290 nan 0.000 0.499 222 I N -0.255 120.518 120.570 0.338 0.000 2.466 222 I HA 0.382 4.552 4.170 0.000 0.000 0.289 222 I C 0.348 176.536 176.117 0.119 0.000 1.026 222 I CA -0.922 60.421 61.300 0.071 0.000 1.078 222 I CB 1.985 39.881 38.000 -0.172 0.000 1.249 222 I HN 0.088 nan 8.210 nan 0.000 0.429 223 K N 5.226 125.666 120.400 0.066 0.000 2.205 223 K HA 0.489 4.809 4.320 0.000 0.000 0.279 223 K C -0.987 175.542 176.600 -0.120 0.000 1.027 223 K CA -0.464 55.531 56.287 -0.488 0.000 0.932 223 K CB 1.504 33.457 32.500 -0.911 0.000 1.032 223 K HN 0.385 nan 8.250 nan 0.000 0.466 224 V N 4.302 124.171 119.914 -0.075 0.000 2.288 224 V HA 0.033 4.153 4.120 0.000 0.000 0.266 224 V C 0.802 176.914 176.094 0.030 0.000 1.048 224 V CA -0.089 62.231 62.300 0.033 0.000 0.842 224 V CB 0.854 32.781 31.823 0.172 0.000 1.064 224 V HN 0.904 nan 8.190 nan 0.000 0.472 225 S N 3.215 118.907 115.700 -0.013 0.000 2.442 225 S HA 0.127 4.597 4.470 0.000 0.000 0.236 225 S C 0.933 175.580 174.600 0.078 0.000 1.007 225 S CA 1.088 59.282 58.200 -0.010 0.000 0.965 225 S CB 0.073 63.227 63.200 -0.077 0.000 0.773 225 S HN 1.046 nan 8.310 nan 0.000 0.504 226 G N -0.923 107.955 108.800 0.131 0.000 2.356 226 G HA2 0.397 4.357 3.960 0.000 0.000 0.294 226 G HA3 0.397 4.357 3.960 0.000 0.000 0.294 226 G C -2.375 172.696 174.900 0.284 0.000 1.423 226 G CA -0.779 44.445 45.100 0.207 0.000 0.806 226 G HN 0.161 nan 8.290 nan 0.000 0.527 227 W N 0.881 122.240 121.300 0.099 0.000 2.781 227 W HA 0.547 5.207 4.660 -0.000 0.000 0.333 227 W C -1.322 175.271 176.519 0.122 0.000 1.047 227 W CA -0.911 56.504 57.345 0.116 0.000 1.236 227 W CB 2.020 31.534 29.460 0.089 0.000 1.394 227 W HN 0.522 nan 8.180 nan 0.000 0.466 228 L N 9.215 130.653 121.223 0.358 0.000 2.282 228 L HA 0.394 4.734 4.340 0.000 0.000 0.287 228 L C -1.899 175.196 176.870 0.375 0.000 1.075 228 L CA -2.213 52.808 54.840 0.300 0.000 0.839 228 L CB -0.008 42.191 42.059 0.234 0.000 1.219 228 L HN 0.085 nan 8.230 nan 0.000 0.434 229 P HA 0.046 nan 4.420 nan 0.000 0.259 229 P C -0.596 176.833 177.300 0.215 0.000 1.163 229 P CA 0.308 63.549 63.100 0.235 0.000 0.760 229 P CB 0.204 32.052 31.700 0.245 0.000 0.762 230 A N 4.511 127.422 122.820 0.152 0.000 2.247 230 A HA 0.310 4.630 4.320 0.000 0.000 0.313 230 A C 1.425 179.059 177.584 0.083 0.000 1.109 230 A CA -0.608 51.495 52.037 0.111 0.000 0.890 230 A CB 0.407 19.467 19.000 0.099 0.000 1.239 230 A HN 0.474 nan 8.150 nan 0.000 0.506 231 K N -0.487 119.944 120.400 0.053 0.000 2.152 231 K HA -0.110 4.210 4.320 0.000 0.000 0.206 231 K C 0.411 177.066 176.600 0.092 0.000 1.048 231 K CA 1.206 57.526 56.287 0.055 0.000 0.933 231 K CB -0.100 32.420 32.500 0.034 0.000 0.721 231 K HN 0.471 nan 8.250 nan 0.000 0.447 232 R N -0.478 120.081 120.500 0.097 0.000 2.686 232 R HA 0.106 4.446 4.340 0.000 0.000 0.286 232 R C 0.160 176.545 176.300 0.141 0.000 0.969 232 R CA -0.540 55.637 56.100 0.128 0.000 0.898 232 R CB 1.014 31.380 30.300 0.109 0.000 1.183 232 R HN -0.004 nan 8.270 nan 0.000 0.456 233 Y N 1.514 121.855 120.300 0.068 0.000 2.315 233 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 233 Y C 1.980 177.906 175.900 0.044 0.000 1.154 233 Y CA 2.103 60.235 58.100 0.053 0.000 1.229 233 Y CB 0.139 38.616 38.460 0.027 0.000 0.980 233 Y HN 0.584 nan 8.280 nan 0.000 0.540 234 T N -0.230 114.424 114.554 0.168 0.000 3.113 234 T HA -0.072 4.278 4.350 0.000 0.000 0.263 234 T C 1.131 175.834 174.700 0.004 0.000 1.143 234 T CA 1.316 63.471 62.100 0.093 0.000 1.090 234 T CB -0.238 68.708 68.868 0.130 0.000 0.922 234 T HN 0.602 nan 8.240 nan 0.000 0.521 235 E N 0.162 120.360 120.200 -0.004 0.000 2.501 235 E HA 0.236 4.586 4.350 0.000 0.000 0.201 235 E C -0.126 176.468 176.600 -0.009 0.000 1.016 235 E CA -0.320 56.085 56.400 0.009 0.000 0.920 235 E CB 0.362 30.087 29.700 0.042 0.000 1.023 235 E HN 0.459 nan 8.360 nan 0.000 0.474 236 L N 3.945 125.113 121.223 -0.091 0.000 2.593 236 L HA -0.019 4.321 4.340 0.000 0.000 0.287 236 L C -1.756 175.103 176.870 -0.018 0.000 1.243 236 L CA -0.818 53.973 54.840 -0.081 0.000 0.890 236 L CB -0.278 41.647 42.059 -0.223 0.000 1.134 236 L HN -0.050 nan 8.230 nan 0.000 0.502 237 P HA 0.105 nan 4.420 nan 0.000 0.274 237 P C -0.625 176.710 177.300 0.058 0.000 1.246 237 P CA -0.462 62.684 63.100 0.078 0.000 0.795 237 P CB 1.081 32.860 31.700 0.132 0.000 1.006 238 V N -0.193 119.773 119.914 0.085 0.000 2.715 238 V HA 0.354 4.474 4.120 0.000 0.000 0.299 238 V C 0.031 176.161 176.094 0.061 0.000 1.054 238 V CA 0.010 62.346 62.300 0.059 0.000 1.077 238 V CB -0.231 31.642 31.823 0.083 0.000 0.972 238 V HN 0.329 nan 8.190 nan 0.000 0.484 239 I N 3.599 124.095 120.570 -0.124 0.000 2.540 239 I HA 0.420 4.590 4.170 0.000 0.000 0.280 239 I C -0.843 174.950 176.117 -0.539 0.000 1.083 239 I CA -0.214 60.902 61.300 -0.306 0.000 1.080 239 I CB 1.499 39.434 38.000 -0.108 0.000 1.205 239 I HN 0.755 nan 8.210 nan 0.000 0.459 240 D N 4.345 124.051 120.400 -1.156 0.000 2.326 240 D HA 0.153 4.793 4.640 0.000 0.000 0.251 240 D C -0.174 175.809 176.300 -0.529 0.000 1.023 240 D CA -0.383 53.190 54.000 -0.712 0.000 0.966 240 D CB 1.571 42.040 40.800 -0.551 0.000 1.156 240 D HN 0.474 nan 8.370 nan 0.000 0.494 241 E N 0.419 120.473 120.200 -0.242 0.000 2.406 241 E HA 0.304 4.654 4.350 0.000 0.000 0.258 241 E C 0.446 177.025 176.600 -0.035 0.000 1.043 241 E CA 0.674 57.002 56.400 -0.121 0.000 0.929 241 E CB -0.354 29.300 29.700 -0.076 0.000 0.969 241 E HN 0.644 nan 8.360 nan 0.000 0.462 242 G N 3.710 112.514 108.800 0.006 0.000 2.336 242 G HA2 -0.232 3.728 3.960 0.000 0.000 0.194 242 G HA3 -0.232 3.728 3.960 0.000 0.000 0.194 242 G C -0.428 174.589 174.900 0.196 0.000 0.999 242 G CA -0.212 44.937 45.100 0.082 0.000 0.669 242 G HN 0.475 nan 8.290 nan 0.000 0.482 243 Y N 0.429 120.718 120.300 -0.019 0.000 2.385 243 Y HA 0.561 5.111 4.550 0.000 0.000 0.346 243 Y C 0.825 176.729 175.900 0.007 0.000 1.270 243 Y CA -0.819 57.319 58.100 0.064 0.000 1.472 243 Y CB 0.062 38.557 38.460 0.059 0.000 1.354 243 Y HN 0.175 nan 8.280 nan 0.000 0.611 244 Y N -0.183 120.256 120.300 0.231 0.000 2.387 244 Y HA 0.537 5.087 4.550 0.000 0.000 0.330 244 Y C -0.004 176.002 175.900 0.177 0.000 1.133 244 Y CA -0.882 57.338 58.100 0.199 0.000 1.152 244 Y CB 1.514 40.141 38.460 0.277 0.000 1.215 244 Y HN 0.300 nan 8.280 nan 0.000 0.466 245 V N -0.480 119.604 119.914 0.283 0.000 3.007 245 V HA 1.038 5.158 4.120 0.000 0.000 0.311 245 V C -1.060 175.208 176.094 0.290 0.000 1.120 245 V CA -1.162 61.321 62.300 0.305 0.000 0.980 245 V CB 1.538 33.575 31.823 0.356 0.000 1.033 245 V HN 0.943 nan 8.190 nan 0.000 0.429 246 A N 1.646 124.581 122.820 0.192 0.000 2.486 246 A HA 0.953 5.273 4.320 0.000 0.000 0.300 246 A C -0.020 177.275 177.584 -0.481 0.000 1.048 246 A CA -0.190 51.850 52.037 0.005 0.000 0.696 246 A CB 1.578 20.501 19.000 -0.129 0.000 1.278 246 A HN 2.052 nan 8.150 nan 0.000 0.405 247 G N -0.326 108.240 108.800 -0.390 0.000 2.395 247 G HA2 0.480 4.440 3.960 0.000 0.000 0.283 247 G HA3 0.480 4.440 3.960 0.000 0.000 0.283 247 G C 0.205 175.068 174.900 -0.061 0.000 1.178 247 G CA 0.029 44.765 45.100 -0.607 0.000 0.837 247 G HN 1.063 nan 8.290 nan 0.000 0.518 248 V N 1.840 121.609 119.914 -0.242 0.000 3.570 248 V HA 0.222 4.342 4.120 0.000 0.000 0.257 248 V C 0.317 176.262 176.094 -0.248 0.000 1.272 248 V CA 0.282 62.419 62.300 -0.271 0.000 1.079 248 V CB 0.186 31.812 31.823 -0.329 0.000 0.829 248 V HN 0.555 nan 8.190 nan 0.000 0.454 249 N N 0.298 118.767 118.700 -0.384 0.000 2.269 249 N HA 0.397 5.137 4.740 0.000 0.000 0.304 249 N C -2.127 172.702 175.510 -1.134 0.000 1.072 249 N CA -1.570 51.017 53.050 -0.772 0.000 0.802 249 N CB 2.287 40.156 38.487 -1.030 0.000 1.348 249 N HN -0.071 nan 8.380 nan 0.000 0.484 250 P HA -0.077 nan 4.420 nan 0.000 0.220 250 P C 0.760 177.929 177.300 -0.219 0.000 1.148 250 P CA 1.148 63.446 63.100 -1.338 0.000 0.803 250 P CB -0.108 31.062 31.700 -0.883 0.000 0.782 251 F N -2.202 117.726 119.950 -0.038 0.000 2.693 251 F HA 0.309 4.836 4.527 -0.000 0.000 0.303 251 F C 0.951 176.788 175.800 0.062 0.000 1.143 251 F CA -0.484 57.563 58.000 0.078 0.000 1.389 251 F CB -1.472 37.552 39.000 0.040 0.000 1.060 251 F HN -0.291 nan 8.300 nan 0.000 0.535 252 L N 0.306 121.573 121.223 0.073 0.000 3.001 252 L HA 0.231 4.571 4.340 0.000 0.000 0.234 252 L C 1.434 178.058 176.870 -0.410 0.000 1.321 252 L CA -0.248 54.603 54.840 0.018 0.000 1.138 252 L CB -0.571 41.642 42.059 0.256 0.000 1.503 252 L HN 0.178 nan 8.230 nan 0.000 0.487 253 S N 0.146 115.630 115.700 -0.361 0.000 2.344 253 S HA -0.168 4.302 4.470 0.000 0.000 0.217 253 S C 2.059 176.532 174.600 -0.211 0.000 1.033 253 S CA 1.331 59.309 58.200 -0.371 0.000 1.017 253 S CB -0.093 63.142 63.200 0.058 0.000 0.941 253 S HN 0.505 nan 8.310 nan 0.000 0.430 254 R N 0.536 120.975 120.500 -0.101 0.000 2.096 254 R HA -0.104 4.236 4.340 0.000 0.000 0.240 254 R C 2.595 178.815 176.300 -0.133 0.000 1.139 254 R CA 1.842 57.891 56.100 -0.085 0.000 0.952 254 R CB -0.942 29.313 30.300 -0.075 0.000 0.854 254 R HN 0.375 nan 8.270 nan 0.000 0.436 255 T N 0.675 115.134 114.554 -0.158 0.000 2.684 255 T HA -0.205 4.145 4.350 0.000 0.000 0.267 255 T C 1.889 176.315 174.700 -0.457 0.000 1.036 255 T CA 1.557 63.506 62.100 -0.251 0.000 1.148 255 T CB -0.319 68.433 68.868 -0.194 0.000 0.863 255 T HN 0.434 nan 8.240 nan 0.000 0.436 256 A N 1.462 123.995 122.820 -0.478 0.000 1.883 256 A HA -0.152 4.168 4.320 0.000 0.000 0.217 256 A C 2.577 180.041 177.584 -0.200 0.000 1.186 256 A CA 2.255 54.054 52.037 -0.398 0.000 0.624 256 A CB -1.360 17.566 19.000 -0.123 0.000 0.822 256 A HN 0.521 nan 8.150 nan 0.000 0.444 257 T N -0.105 114.367 114.554 -0.136 0.000 2.720 257 T HA -0.156 4.194 4.350 0.000 0.000 0.268 257 T C 1.965 176.615 174.700 -0.083 0.000 1.037 257 T CA 2.008 64.067 62.100 -0.067 0.000 1.144 257 T CB -0.767 68.081 68.868 -0.034 0.000 0.864 257 T HN 0.548 nan 8.240 nan 0.000 0.444 258 T N 2.368 116.853 114.554 -0.115 0.000 2.708 258 T HA 0.029 4.379 4.350 0.000 0.000 0.266 258 T C 2.018 176.647 174.700 -0.119 0.000 1.037 258 T CA 0.930 62.968 62.100 -0.103 0.000 1.146 258 T CB -0.531 68.274 68.868 -0.105 0.000 0.865 258 T HN 0.235 nan 8.240 nan 0.000 0.435 259 L N 0.183 121.299 121.223 -0.179 0.000 2.046 259 L HA -0.061 4.279 4.340 0.000 0.000 0.208 259 L C 2.405 179.213 176.870 -0.103 0.000 1.077 259 L CA 1.227 55.970 54.840 -0.162 0.000 0.747 259 L CB -0.583 41.328 42.059 -0.247 0.000 0.896 259 L HN 0.272 nan 8.230 nan 0.000 0.432 260 I N -0.869 119.648 120.570 -0.087 0.000 2.163 260 I HA -0.257 3.913 4.170 0.000 0.000 0.240 260 I C 2.749 178.836 176.117 -0.050 0.000 1.081 260 I CA 1.384 62.651 61.300 -0.055 0.000 1.353 260 I CB -0.281 37.700 38.000 -0.031 0.000 1.054 260 I HN 0.164 nan 8.210 nan 0.000 0.407 261 R N 0.217 120.689 120.500 -0.047 0.000 2.066 261 R HA 0.050 4.390 4.340 0.000 0.000 0.224 261 R C 2.444 178.720 176.300 -0.040 0.000 1.122 261 R CA 0.833 56.911 56.100 -0.036 0.000 0.974 261 R CB -0.144 30.141 30.300 -0.026 0.000 0.871 261 R HN 0.291 nan 8.270 nan 0.000 0.435 262 R N -0.158 120.314 120.500 -0.047 0.000 2.140 262 R HA 0.120 4.460 4.340 0.000 0.000 0.213 262 R C 1.947 178.213 176.300 -0.057 0.000 1.059 262 R CA 0.493 56.566 56.100 -0.046 0.000 1.000 262 R CB 0.241 30.515 30.300 -0.043 0.000 0.910 262 R HN -0.027 nan 8.270 nan 0.000 0.455 263 R N 0.508 120.966 120.500 -0.071 0.000 2.254 263 R HA 0.112 4.452 4.340 0.000 0.000 0.195 263 R C 0.042 176.290 176.300 -0.088 0.000 0.957 263 R CA 0.123 56.173 56.100 -0.085 0.000 1.024 263 R CB 0.280 30.523 30.300 -0.096 0.000 0.952 263 R HN -0.045 nan 8.270 nan 0.000 0.484 264 K N -0.068 120.288 120.400 -0.072 0.000 3.181 264 K HA -0.131 4.189 4.320 0.000 0.000 0.269 264 K C -0.580 175.975 176.600 -0.074 0.000 1.097 264 K CA 0.355 56.601 56.287 -0.068 0.000 0.783 264 K CB -2.792 29.671 32.500 -0.063 0.000 1.267 264 K HN 0.211 nan 8.250 nan 0.000 0.484 265 C N 0.809 120.065 119.300 -0.073 0.000 2.401 265 C HA 0.412 4.872 4.460 0.000 0.000 0.356 265 C C 0.735 175.650 174.990 -0.124 0.000 1.192 265 C CA -0.888 58.085 59.018 -0.075 0.000 2.028 265 C CB 1.588 29.315 27.740 -0.022 0.000 2.344 265 C HN 0.284 nan 8.230 nan 0.000 0.525 266 Q N 1.486 121.134 119.800 -0.254 0.000 2.278 266 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 266 Q C -0.848 175.091 176.000 -0.101 0.000 0.928 266 Q CA -0.381 55.246 55.803 -0.294 0.000 0.932 266 Q CB 1.761 30.049 28.738 -0.750 0.000 1.221 266 Q HN 0.626 nan 8.270 nan 0.000 0.434 267 L N 3.930 125.156 121.223 0.004 0.000 2.260 267 L HA 0.367 4.707 4.340 0.000 0.000 0.289 267 L C -0.626 176.298 176.870 0.090 0.000 1.057 267 L CA -0.038 54.865 54.840 0.106 0.000 0.811 267 L CB 0.474 42.622 42.059 0.148 0.000 1.184 267 L HN 0.527 nan 8.230 nan 0.000 0.429 268 I N 5.233 125.855 120.570 0.086 0.000 2.347 268 I HA 0.093 4.263 4.170 0.000 0.000 0.294 268 I C 0.327 176.417 176.117 -0.044 0.000 1.090 268 I CA 0.069 61.351 61.300 -0.030 0.000 1.314 268 I CB 0.338 38.235 38.000 -0.171 0.000 1.423 268 I HN 0.619 nan 8.210 nan 0.000 0.503 269 T N 6.355 120.875 114.554 -0.057 0.000 2.832 269 T HA 0.617 4.967 4.350 0.000 0.000 0.296 269 T C 0.080 174.661 174.700 -0.197 0.000 0.968 269 T CA -0.325 61.713 62.100 -0.102 0.000 1.107 269 T CB 0.979 69.807 68.868 -0.066 0.000 0.916 269 T HN 0.757 nan 8.240 nan 0.000 0.517 270 A N 5.262 127.902 122.820 -0.300 0.000 2.612 270 A HA 0.795 5.115 4.320 0.000 0.000 0.293 270 A C -3.045 174.230 177.584 -0.514 0.000 1.075 270 A CA -1.733 50.117 52.037 -0.312 0.000 0.680 270 A CB 1.057 19.896 19.000 -0.267 0.000 1.279 270 A HN 0.522 nan 8.150 nan 0.000 0.411 271 P HA 0.489 nan 4.420 nan 0.000 0.274 271 P C -0.904 176.099 177.300 -0.495 0.000 1.237 271 P CA 0.005 62.792 63.100 -0.521 0.000 0.793 271 P CB 0.132 31.699 31.700 -0.222 0.000 0.977 272 F N 1.354 121.224 119.950 -0.134 0.000 2.396 272 F HA 0.298 4.825 4.527 0.000 0.000 0.343 272 F C -1.480 174.088 175.800 -0.388 0.000 1.104 272 F CA -2.486 55.337 58.000 -0.294 0.000 1.161 272 F CB -0.106 38.725 39.000 -0.281 0.000 1.146 272 F HN 0.194 nan 8.300 nan 0.000 0.522 273 P HA 0.137 nan 4.420 nan 0.000 0.235 273 P C -0.479 176.574 177.300 -0.411 0.000 1.765 273 P CA 0.578 63.387 63.100 -0.485 0.000 1.034 273 P CB -0.401 30.828 31.700 -0.786 0.000 1.984 274 I N 0.965 121.302 120.570 -0.389 0.000 2.389 274 I HA 0.590 4.760 4.170 0.000 0.000 0.288 274 I C 0.709 176.516 176.117 -0.516 0.000 0.999 274 I CA -0.238 60.755 61.300 -0.511 0.000 1.129 274 I CB 1.588 39.317 38.000 -0.451 0.000 1.288 274 I HN 0.302 nan 8.210 nan 0.000 0.444 275 G N 7.625 115.988 108.800 -0.728 0.000 2.730 275 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 275 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 275 G C -2.551 172.051 174.900 -0.497 0.000 1.343 275 G CA -0.740 43.819 45.100 -0.903 0.000 0.826 275 G HN 0.450 nan 8.290 nan 0.000 0.582 276 P HA 0.032 nan 4.420 nan 0.000 0.224 276 P C 1.237 178.500 177.300 -0.061 0.000 1.157 276 P CA 1.652 64.585 63.100 -0.278 0.000 0.799 276 P CB 0.067 31.481 31.700 -0.477 0.000 0.809 277 D N 0.620 121.063 120.400 0.072 0.000 2.084 277 D HA -0.128 4.512 4.640 0.000 0.000 0.196 277 D C 2.360 178.694 176.300 0.057 0.000 0.985 277 D CA 1.692 55.810 54.000 0.197 0.000 0.826 277 D CB -1.658 39.357 40.800 0.359 0.000 0.978 277 D HN 0.113 nan 8.370 nan 0.000 0.456 278 G N 0.325 109.115 108.800 -0.016 0.000 2.491 278 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 278 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 278 G C 1.759 176.583 174.900 -0.127 0.000 1.180 278 G CA 2.200 47.246 45.100 -0.089 0.000 0.774 278 G HN 0.376 nan 8.290 nan 0.000 0.562 279 T N 0.022 114.403 114.554 -0.288 0.000 2.720 279 T HA -0.112 4.238 4.350 0.000 0.000 0.268 279 T C 2.302 176.890 174.700 -0.187 0.000 1.037 279 T CA 1.429 63.287 62.100 -0.403 0.000 1.144 279 T CB -0.112 68.160 68.868 -0.994 0.000 0.864 279 T HN 0.358 nan 8.240 nan 0.000 0.444 280 R N 0.487 120.942 120.500 -0.075 0.000 2.062 280 R HA -0.088 4.252 4.340 0.000 0.000 0.229 280 R C 2.423 178.770 176.300 0.079 0.000 1.128 280 R CA 1.632 57.815 56.100 0.137 0.000 0.960 280 R CB -0.529 29.922 30.300 0.253 0.000 0.855 280 R HN 0.266 nan 8.270 nan 0.000 0.432 281 T N 0.079 114.664 114.554 0.052 0.000 2.720 281 T HA -0.210 4.140 4.350 0.000 0.000 0.268 281 T C 1.077 175.783 174.700 0.009 0.000 1.037 281 T CA 1.542 63.651 62.100 0.016 0.000 1.144 281 T CB -0.426 68.441 68.868 -0.001 0.000 0.864 281 T HN 0.489 nan 8.240 nan 0.000 0.444 282 W N 2.069 123.267 121.300 -0.171 0.000 2.335 282 W HA -0.130 4.530 4.660 -0.000 0.000 0.311 282 W C 1.781 178.196 176.519 -0.173 0.000 1.213 282 W CA 0.917 58.142 57.345 -0.200 0.000 1.274 282 W CB -0.382 28.958 29.460 -0.202 0.000 1.148 282 W HN 0.114 nan 8.180 nan 0.000 0.498 283 I N 0.273 120.837 120.570 -0.010 0.000 2.202 283 I HA -0.226 3.944 4.170 0.000 0.000 0.242 283 I C 2.076 178.079 176.117 -0.189 0.000 1.091 283 I CA 1.695 62.905 61.300 -0.150 0.000 1.368 283 I CB -1.761 36.254 38.000 0.025 0.000 1.058 283 I HN 0.144 nan 8.210 nan 0.000 0.410 284 E N 0.662 120.800 120.200 -0.104 0.000 2.058 284 E HA -0.302 4.048 4.350 0.000 0.000 0.194 284 E C 2.165 178.657 176.600 -0.180 0.000 0.997 284 E CA 1.454 57.790 56.400 -0.108 0.000 0.801 284 E CB -0.183 29.484 29.700 -0.056 0.000 0.746 284 E HN 0.351 nan 8.360 nan 0.000 0.450 285 Q N 1.043 120.712 119.800 -0.219 0.000 2.119 285 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 285 Q C 1.902 177.656 176.000 -0.409 0.000 0.972 285 Q CA 1.203 56.841 55.803 -0.275 0.000 0.847 285 Q CB -0.164 28.421 28.738 -0.254 0.000 0.903 285 Q HN 0.328 nan 8.270 nan 0.000 0.433 286 I N -0.627 119.621 120.570 -0.535 0.000 2.142 286 I HA -0.363 3.807 4.170 0.000 0.000 0.240 286 I C 2.181 177.910 176.117 -0.646 0.000 1.078 286 I CA 1.124 62.004 61.300 -0.701 0.000 1.343 286 I CB -0.472 37.075 38.000 -0.755 0.000 1.046 286 I HN 0.269 nan 8.210 nan 0.000 0.405 287 C N 0.938 120.001 119.300 -0.395 0.000 2.403 287 C HA -0.181 4.279 4.460 0.000 0.000 0.277 287 C C 3.163 178.013 174.990 -0.234 0.000 1.248 287 C CA 0.827 59.695 59.018 -0.250 0.000 1.762 287 C CB -1.489 26.151 27.740 -0.167 0.000 2.014 287 C HN 0.614 nan 8.230 nan 0.000 0.486 288 A N 0.626 123.298 122.820 -0.247 0.000 1.902 288 A HA -0.161 4.159 4.320 0.000 0.000 0.217 288 A C 2.199 179.658 177.584 -0.209 0.000 1.181 288 A CA 2.441 54.366 52.037 -0.186 0.000 0.623 288 A CB -1.175 17.729 19.000 -0.159 0.000 0.818 288 A HN 0.560 nan 8.150 nan 0.000 0.443 289 T N -0.158 114.188 114.554 -0.347 0.000 2.699 289 T HA -0.141 4.209 4.350 0.000 0.000 0.268 289 T C 1.140 175.661 174.700 -0.300 0.000 1.036 289 T CA 1.660 63.532 62.100 -0.380 0.000 1.147 289 T CB -0.420 68.074 68.868 -0.624 0.000 0.862 289 T HN 0.412 nan 8.240 nan 0.000 0.446 290 F N 0.832 120.622 119.950 -0.267 0.000 2.797 290 F HA 0.398 4.925 4.527 0.000 0.000 0.302 290 F C 1.852 177.554 175.800 -0.164 0.000 1.130 290 F CA -0.793 57.054 58.000 -0.256 0.000 1.387 290 F CB -0.991 37.827 39.000 -0.302 0.000 1.107 290 F HN 0.275 nan 8.300 nan 0.000 0.577 291 G N 1.605 110.408 108.800 0.005 0.000 2.298 291 G HA2 -0.293 3.667 3.960 0.000 0.000 0.287 291 G HA3 -0.293 3.667 3.960 0.000 0.000 0.287 291 G C -0.126 174.750 174.900 -0.039 0.000 1.075 291 G CA -0.070 45.020 45.100 -0.016 0.000 0.960 291 G HN 0.346 nan 8.290 nan 0.000 0.502 292 I N -0.070 120.458 120.570 -0.070 0.000 2.474 292 I HA 0.303 4.473 4.170 0.000 0.000 0.294 292 I C -0.011 176.045 176.117 -0.102 0.000 1.005 292 I CA -1.128 60.100 61.300 -0.118 0.000 1.113 292 I CB 1.747 39.640 38.000 -0.178 0.000 1.289 292 I HN -0.045 nan 8.210 nan 0.000 0.436 293 Q N 6.722 126.468 119.800 -0.089 0.000 2.296 293 Q HA 0.241 4.581 4.340 0.000 0.000 0.263 293 Q C -2.238 173.724 176.000 -0.063 0.000 1.026 293 Q CA -1.896 53.870 55.803 -0.063 0.000 0.912 293 Q CB 0.209 28.923 28.738 -0.041 0.000 1.198 293 Q HN 0.273 nan 8.270 nan 0.000 0.407 294 P HA 0.005 nan 4.420 nan 0.000 0.269 294 P C -0.420 176.872 177.300 -0.013 0.000 1.252 294 P CA -0.165 62.915 63.100 -0.034 0.000 0.780 294 P CB 0.445 32.131 31.700 -0.024 0.000 0.829 295 Q N 2.890 122.686 119.800 -0.008 0.000 2.279 295 Q HA 0.452 4.792 4.340 0.000 0.000 0.256 295 Q C 0.940 176.946 176.000 0.009 0.000 0.937 295 Q CA 0.491 56.296 55.803 0.003 0.000 0.933 295 Q CB 0.107 28.852 28.738 0.012 0.000 1.189 295 Q HN 0.741 nan 8.270 nan 0.000 0.417 296 G N 3.950 112.752 108.800 0.003 0.000 2.359 296 G HA2 -0.194 3.766 3.960 0.000 0.000 0.298 296 G HA3 -0.194 3.766 3.960 0.000 0.000 0.298 296 G C -0.121 174.769 174.900 -0.016 0.000 1.030 296 G CA 0.777 45.874 45.100 -0.006 0.000 1.149 296 G HN 0.825 nan 8.290 nan 0.000 0.512 297 L N -4.144 117.074 121.223 -0.009 0.000 3.174 297 L HA 0.785 5.125 4.340 0.000 0.000 0.283 297 L C 2.232 179.088 176.870 -0.023 0.000 1.187 297 L CA 1.222 56.047 54.840 -0.025 0.000 1.018 297 L CB -0.574 41.516 42.059 0.051 0.000 1.433 297 L HN 0.377 nan 8.230 nan 0.000 0.593 298 A N 1.061 123.883 122.820 0.003 0.000 1.933 298 A HA -0.173 4.147 4.320 0.000 0.000 0.218 298 A C 2.103 179.684 177.584 -0.004 0.000 1.175 298 A CA 2.143 54.192 52.037 0.021 0.000 0.628 298 A CB -0.459 18.556 19.000 0.025 0.000 0.814 298 A HN 0.595 nan 8.150 nan 0.000 0.444 299 E N -0.686 119.495 120.200 -0.032 0.000 2.028 299 E HA -0.155 4.195 4.350 0.000 0.000 0.191 299 E C 2.243 178.773 176.600 -0.117 0.000 0.988 299 E CA 1.237 57.608 56.400 -0.050 0.000 0.799 299 E CB -0.211 29.462 29.700 -0.045 0.000 0.755 299 E HN 0.568 nan 8.360 nan 0.000 0.447 300 R N 0.958 121.338 120.500 -0.200 0.000 2.127 300 R HA -0.204 4.136 4.340 0.000 0.000 0.238 300 R C 2.266 178.212 176.300 -0.591 0.000 1.134 300 R CA 1.606 57.463 56.100 -0.406 0.000 0.975 300 R CB 0.015 30.011 30.300 -0.507 0.000 0.865 300 R HN 0.249 nan 8.270 nan 0.000 0.447 301 E N -0.323 119.644 120.200 -0.389 0.000 2.015 301 E HA -0.177 4.173 4.350 0.000 0.000 0.191 301 E C 1.841 178.405 176.600 -0.060 0.000 0.991 301 E CA 1.096 57.367 56.400 -0.214 0.000 0.802 301 E CB -0.173 29.565 29.700 0.062 0.000 0.759 301 E HN 0.389 nan 8.360 nan 0.000 0.447 302 A N 1.414 124.275 122.820 0.068 0.000 1.917 302 A HA -0.313 4.007 4.320 0.000 0.000 0.219 302 A C 2.112 179.761 177.584 0.108 0.000 1.182 302 A CA 2.053 54.190 52.037 0.166 0.000 0.633 302 A CB -0.855 18.208 19.000 0.105 0.000 0.819 302 A HN 0.547 nan 8.150 nan 0.000 0.448 303 E N -1.067 119.131 120.200 -0.003 0.000 2.085 303 E HA -0.190 4.160 4.350 0.000 0.000 0.194 303 E C 2.005 178.598 176.600 -0.012 0.000 0.994 303 E CA 1.737 58.124 56.400 -0.021 0.000 0.801 303 E CB -0.174 29.479 29.700 -0.077 0.000 0.743 303 E HN 0.583 nan 8.360 nan 0.000 0.453 304 T N -0.326 114.179 114.554 -0.082 0.000 2.737 304 T HA -0.159 4.191 4.350 0.000 0.000 0.265 304 T C 1.173 175.892 174.700 0.032 0.000 1.038 304 T CA 1.430 63.482 62.100 -0.079 0.000 1.144 304 T CB -0.448 68.324 68.868 -0.160 0.000 0.866 304 T HN 0.415 nan 8.240 nan 0.000 0.434 305 W N 1.424 122.772 121.300 0.080 0.000 2.363 305 W HA -0.098 4.562 4.660 0.000 0.000 0.296 305 W C 2.888 179.442 176.519 0.057 0.000 1.212 305 W CA 0.151 57.548 57.345 0.088 0.000 1.260 305 W CB -0.062 29.442 29.460 0.074 0.000 1.131 305 W HN 0.186 nan 8.180 nan 0.000 0.530 306 Q N 1.198 121.167 119.800 0.282 0.000 2.119 306 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 306 Q C 1.567 177.640 176.000 0.121 0.000 0.972 306 Q CA 1.400 57.298 55.803 0.159 0.000 0.847 306 Q CB -0.262 28.535 28.738 0.098 0.000 0.903 306 Q HN 0.284 nan 8.270 nan 0.000 0.433 307 K N 0.134 120.600 120.400 0.110 0.000 2.555 307 K HA 0.027 4.347 4.320 0.000 0.000 0.193 307 K C 1.203 177.859 176.600 0.094 0.000 1.032 307 K CA 0.202 56.532 56.287 0.073 0.000 1.004 307 K CB 0.207 32.737 32.500 0.050 0.000 0.804 307 K HN 0.213 nan 8.250 nan 0.000 0.496 308 L N -0.654 120.670 121.223 0.169 0.000 2.959 308 L HA 0.137 4.477 4.340 0.000 0.000 0.259 308 L C 1.306 178.277 176.870 0.168 0.000 1.185 308 L CA -0.101 54.873 54.840 0.224 0.000 0.998 308 L CB 0.492 42.793 42.059 0.403 0.000 1.337 308 L HN 0.009 nan 8.230 nan 0.000 0.555 309 S N 0.738 116.496 115.700 0.098 0.000 2.381 309 S HA -0.231 4.239 4.470 0.000 0.000 0.230 309 S C 1.394 176.009 174.600 0.024 0.000 1.052 309 S CA 2.045 60.277 58.200 0.053 0.000 1.068 309 S CB -0.086 63.128 63.200 0.024 0.000 0.918 309 S HN 0.479 nan 8.310 nan 0.000 0.448 310 D N -0.318 120.059 120.400 -0.038 0.000 2.144 310 D HA -0.039 4.601 4.640 0.000 0.000 0.200 310 D C 1.689 177.977 176.300 -0.019 0.000 0.978 310 D CA 0.943 54.893 54.000 -0.083 0.000 0.833 310 D CB -0.275 40.422 40.800 -0.173 0.000 0.961 310 D HN 0.416 nan 8.370 nan 0.000 0.470 311 Y N 0.690 121.023 120.300 0.055 0.000 2.314 311 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 311 Y C 2.348 178.274 175.900 0.044 0.000 1.129 311 Y CA 0.284 58.418 58.100 0.058 0.000 1.201 311 Y CB -0.645 37.867 38.460 0.088 0.000 0.999 311 Y HN -0.023 nan 8.280 nan 0.000 0.541 312 L N -0.465 120.874 121.223 0.193 0.000 2.141 312 L HA -0.177 4.163 4.340 0.000 0.000 0.209 312 L C 2.167 179.059 176.870 0.037 0.000 1.094 312 L CA 1.258 56.148 54.840 0.082 0.000 0.763 312 L CB -0.475 41.609 42.059 0.041 0.000 0.908 312 L HN 0.223 nan 8.230 nan 0.000 0.437 313 E N 0.328 120.552 120.200 0.041 0.000 2.058 313 E HA -0.246 4.104 4.350 0.000 0.000 0.194 313 E C 2.349 178.966 176.600 0.027 0.000 0.997 313 E CA 1.133 57.544 56.400 0.019 0.000 0.801 313 E CB -0.151 29.555 29.700 0.011 0.000 0.746 313 E HN 0.419 nan 8.360 nan 0.000 0.450 314 L N 0.472 121.730 121.223 0.059 0.000 2.017 314 L HA -0.174 4.166 4.340 0.000 0.000 0.208 314 L C 2.423 179.316 176.870 0.037 0.000 1.073 314 L CA 0.784 55.659 54.840 0.058 0.000 0.745 314 L CB -0.091 42.030 42.059 0.102 0.000 0.894 314 L HN 0.056 nan 8.230 nan 0.000 0.432 315 V N -0.617 119.321 119.914 0.040 0.000 2.809 315 V HA -0.132 3.988 4.120 0.000 0.000 0.256 315 V C 1.349 177.433 176.094 -0.016 0.000 1.080 315 V CA 0.565 62.869 62.300 0.008 0.000 1.102 315 V CB -0.529 31.295 31.823 0.001 0.000 0.705 315 V HN 0.284 nan 8.190 nan 0.000 0.475 316 R N 0.040 120.528 120.500 -0.019 0.000 2.446 316 R HA 0.280 4.620 4.340 0.000 0.000 0.314 316 R C 1.367 177.651 176.300 -0.027 0.000 1.003 316 R CA 0.935 57.015 56.100 -0.034 0.000 1.018 316 R CB -0.096 30.181 30.300 -0.038 0.000 0.945 316 R HN 0.504 nan 8.270 nan 0.000 0.419 317 G N 2.952 111.734 108.800 -0.030 0.000 2.241 317 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 317 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 317 G C 0.031 174.918 174.900 -0.023 0.000 0.998 317 G CA -0.114 44.969 45.100 -0.029 0.000 0.621 317 G HN 0.501 nan 8.290 nan 0.000 0.519 318 K N 1.414 121.804 120.400 -0.016 0.000 2.202 318 K HA 0.533 4.853 4.320 0.000 0.000 0.264 318 K C 0.818 177.415 176.600 -0.004 0.000 1.010 318 K CA 0.370 56.651 56.287 -0.011 0.000 0.940 318 K CB 0.953 33.448 32.500 -0.009 0.000 0.983 318 K HN 0.441 nan 8.250 nan 0.000 0.475 319 S N 0.121 115.822 115.700 0.000 0.000 2.578 319 S HA 0.571 5.041 4.470 0.000 0.000 0.283 319 S C -0.218 174.390 174.600 0.013 0.000 1.195 319 S CA -0.935 57.275 58.200 0.017 0.000 1.050 319 S CB 1.193 64.408 63.200 0.025 0.000 1.012 319 S HN 0.252 nan 8.310 nan 0.000 0.511 320 V N 1.497 121.423 119.914 0.020 0.000 2.823 320 V HA 0.688 4.808 4.120 0.000 0.000 0.312 320 V C -1.214 174.892 176.094 0.020 0.000 1.072 320 V CA -0.884 61.386 62.300 -0.049 0.000 0.937 320 V CB 1.446 33.164 31.823 -0.175 0.000 1.013 320 V HN 0.919 nan 8.190 nan 0.000 0.430 321 F N 3.362 123.192 119.950 -0.201 0.000 2.553 321 F HA 0.702 5.229 4.527 0.000 0.000 0.335 321 F C -1.097 174.597 175.800 -0.178 0.000 1.148 321 F CA -1.072 56.870 58.000 -0.097 0.000 0.963 321 F CB 1.340 40.309 39.000 -0.052 0.000 1.217 321 F HN 0.381 nan 8.300 nan 0.000 0.441 322 F N 6.756 126.626 119.950 -0.133 0.000 2.375 322 F HA 0.387 4.914 4.527 0.000 0.000 0.362 322 F C 0.340 176.119 175.800 -0.035 0.000 1.129 322 F CA -0.366 57.599 58.000 -0.060 0.000 1.154 322 F CB 0.829 39.744 39.000 -0.141 0.000 1.205 322 F HN 0.253 nan 8.300 nan 0.000 0.513 323 M N 3.124 122.917 119.600 0.322 0.000 2.188 323 M HA 0.240 4.720 4.480 0.000 0.000 0.354 323 M C 0.880 177.301 176.300 0.202 0.000 1.342 323 M CA -0.155 55.329 55.300 0.306 0.000 1.117 323 M CB 0.513 33.301 32.600 0.314 0.000 1.670 323 M HN 0.721 nan 8.290 nan 0.000 0.466 324 G N 1.702 110.558 108.800 0.094 0.000 2.483 324 G HA2 0.312 4.272 3.960 0.000 0.000 0.248 324 G HA3 0.312 4.272 3.960 0.000 0.000 0.248 324 G C -0.100 174.860 174.900 0.100 0.000 1.248 324 G CA -0.378 44.750 45.100 0.047 0.000 0.838 324 G HN 0.960 nan 8.290 nan 0.000 0.566 325 D N -1.997 118.502 120.400 0.164 0.000 2.424 325 D HA -0.053 4.587 4.640 0.000 0.000 0.428 325 D C 0.740 177.254 176.300 0.357 0.000 1.148 325 D CA 0.126 54.302 54.000 0.293 0.000 0.986 325 D CB -0.426 40.580 40.800 0.344 0.000 1.461 325 D HN 0.476 nan 8.370 nan 0.000 0.447 326 N N 0.532 119.369 118.700 0.229 0.000 2.116 326 N HA 0.205 4.945 4.740 0.000 0.000 0.230 326 N C 0.404 175.966 175.510 0.087 0.000 1.326 326 N CA -0.115 53.014 53.050 0.133 0.000 0.867 326 N CB 0.378 38.888 38.487 0.038 0.000 1.174 326 N HN 0.033 nan 8.380 nan 0.000 0.506 327 L N -0.860 120.434 121.223 0.117 0.000 4.937 327 L HA -0.200 4.140 4.340 0.000 0.000 0.422 327 L C 0.739 177.644 176.870 0.058 0.000 1.059 327 L CA 0.806 55.729 54.840 0.138 0.000 1.111 327 L CB -1.702 40.530 42.059 0.288 0.000 2.033 327 L HN 0.263 nan 8.230 nan 0.000 0.708 328 L N -0.197 121.025 121.223 -0.003 0.000 2.558 328 L HA 0.022 4.362 4.340 0.000 0.000 0.225 328 L C 2.107 178.852 176.870 -0.208 0.000 1.128 328 L CA 0.530 55.302 54.840 -0.113 0.000 0.868 328 L CB -0.168 41.828 42.059 -0.105 0.000 1.006 328 L HN 0.411 nan 8.230 nan 0.000 0.454 329 E N 0.476 120.535 120.200 -0.235 0.000 2.150 329 E HA -0.189 4.161 4.350 0.000 0.000 0.193 329 E C 2.042 178.296 176.600 -0.576 0.000 0.985 329 E CA 0.981 57.084 56.400 -0.494 0.000 0.814 329 E CB 0.069 29.540 29.700 -0.383 0.000 0.752 329 E HN 0.416 nan 8.360 nan 0.000 0.466 330 I N 2.025 122.409 120.570 -0.309 0.000 2.252 330 I HA -0.187 3.983 4.170 0.000 0.000 0.245 330 I C 2.767 178.768 176.117 -0.194 0.000 1.102 330 I CA 1.537 62.699 61.300 -0.231 0.000 1.385 330 I CB -1.327 36.621 38.000 -0.087 0.000 1.064 330 I HN 0.114 nan 8.210 nan 0.000 0.414 331 S N 0.486 116.104 115.700 -0.138 0.000 2.470 331 S HA 0.038 4.508 4.470 0.000 0.000 0.225 331 S C 1.984 176.536 174.600 -0.080 0.000 1.006 331 S CA 0.301 58.461 58.200 -0.067 0.000 0.934 331 S CB -0.488 62.719 63.200 0.010 0.000 0.778 331 S HN 0.387 nan 8.310 nan 0.000 0.517 332 L N 1.179 122.299 121.223 -0.171 0.000 2.095 332 L HA 0.143 4.483 4.340 0.000 0.000 0.204 332 L C 3.215 180.098 176.870 0.022 0.000 1.080 332 L CA 0.979 55.792 54.840 -0.046 0.000 0.759 332 L CB -0.876 41.120 42.059 -0.104 0.000 0.914 332 L HN 0.427 nan 8.230 nan 0.000 0.439 333 A N 0.308 122.937 122.820 -0.319 0.000 1.892 333 A HA -0.270 4.050 4.320 0.000 0.000 0.218 333 A C 2.474 180.012 177.584 -0.077 0.000 1.188 333 A CA 1.927 53.838 52.037 -0.210 0.000 0.631 333 A CB -0.654 18.055 19.000 -0.485 0.000 0.822 333 A HN 0.306 nan 8.150 nan 0.000 0.447 334 R N -1.040 119.409 120.500 -0.086 0.000 2.081 334 R HA -0.176 4.164 4.340 0.000 0.000 0.235 334 R C 1.944 178.287 176.300 0.070 0.000 1.131 334 R CA 2.162 58.240 56.100 -0.036 0.000 0.960 334 R CB -0.926 29.356 30.300 -0.029 0.000 0.856 334 R HN 0.508 nan 8.270 nan 0.000 0.436 335 F N 1.324 121.268 119.950 -0.010 0.000 2.069 335 F HA -0.193 4.334 4.527 0.000 0.000 0.298 335 F C 1.908 177.773 175.800 0.108 0.000 1.113 335 F CA 1.200 59.244 58.000 0.073 0.000 1.214 335 F CB -0.567 38.464 39.000 0.051 0.000 0.978 335 F HN 0.014 nan 8.300 nan 0.000 0.474 336 L N 0.234 121.377 121.223 -0.133 0.000 2.275 336 L HA -0.125 4.215 4.340 0.000 0.000 0.215 336 L C 2.227 179.003 176.870 -0.158 0.000 1.119 336 L CA 1.295 56.003 54.840 -0.221 0.000 0.790 336 L CB -1.054 41.019 42.059 0.024 0.000 0.919 336 L HN 0.250 nan 8.230 nan 0.000 0.443 337 I N -1.526 118.973 120.570 -0.119 0.000 2.333 337 I HA -0.214 3.956 4.170 0.000 0.000 0.246 337 I C 2.515 178.562 176.117 -0.117 0.000 1.106 337 I CA 0.473 61.703 61.300 -0.117 0.000 1.411 337 I CB -0.061 37.797 38.000 -0.237 0.000 1.082 337 I HN 0.101 nan 8.210 nan 0.000 0.420 338 R N 0.186 120.610 120.500 -0.127 0.000 2.152 338 R HA -0.103 4.237 4.340 0.000 0.000 0.232 338 R C 2.036 178.142 176.300 -0.322 0.000 1.117 338 R CA 1.271 57.280 56.100 -0.152 0.000 0.981 338 R CB -0.528 29.775 30.300 0.006 0.000 0.870 338 R HN 0.360 nan 8.270 nan 0.000 0.451 339 C N -1.092 117.995 119.300 -0.355 0.000 2.562 339 C HA 0.347 4.807 4.460 0.000 0.000 0.266 339 C C 1.508 176.354 174.990 -0.240 0.000 1.382 339 C CA 0.702 59.490 59.018 -0.383 0.000 1.742 339 C CB -0.609 26.882 27.740 -0.416 0.000 1.812 339 C HN 0.774 nan 8.230 nan 0.000 0.559 340 G N -0.174 108.521 108.800 -0.174 0.000 2.168 340 G HA2 -0.175 3.785 3.960 0.000 0.000 0.197 340 G HA3 -0.175 3.785 3.960 0.000 0.000 0.197 340 G C 0.002 174.875 174.900 -0.045 0.000 0.997 340 G CA -0.234 44.805 45.100 -0.102 0.000 0.658 340 G HN 0.444 nan 8.290 nan 0.000 0.513 341 M N -0.048 119.532 119.600 -0.034 0.000 2.291 341 M HA 0.570 5.050 4.480 0.000 0.000 0.324 341 M C 0.652 177.019 176.300 0.112 0.000 1.148 341 M CA -0.311 54.997 55.300 0.014 0.000 1.104 341 M CB 0.786 33.386 32.600 0.000 0.000 1.483 341 M HN 0.050 nan 8.290 nan 0.000 0.467 342 R N 0.923 121.475 120.500 0.086 0.000 2.202 342 R HA 0.394 4.734 4.340 0.000 0.000 0.334 342 R C -1.116 175.312 176.300 0.212 0.000 1.036 342 R CA -0.247 55.930 56.100 0.128 0.000 0.878 342 R CB 0.549 30.815 30.300 -0.057 0.000 1.067 342 R HN 0.416 nan 8.270 nan 0.000 0.457 343 V N 5.908 126.073 119.914 0.418 0.000 2.406 343 V HA 0.098 4.218 4.120 0.000 0.000 0.272 343 V C 1.123 177.318 176.094 0.169 0.000 1.043 343 V CA -0.147 62.289 62.300 0.226 0.000 0.915 343 V CB 1.152 33.075 31.823 0.166 0.000 0.988 343 V HN 0.784 nan 8.190 nan 0.000 0.466 344 L N 3.225 124.502 121.223 0.091 0.000 2.354 344 L HA 0.342 4.682 4.340 0.000 0.000 0.212 344 L C 0.917 177.739 176.870 -0.081 0.000 1.091 344 L CA 0.805 55.677 54.840 0.053 0.000 0.828 344 L CB 0.310 42.458 42.059 0.149 0.000 0.973 344 L HN 0.710 nan 8.230 nan 0.000 0.461 345 E N -0.033 120.012 120.200 -0.257 0.000 2.347 345 E HA 0.346 4.696 4.350 0.000 0.000 0.285 345 E C -1.364 175.055 176.600 -0.301 0.000 0.925 345 E CA -0.447 55.688 56.400 -0.441 0.000 0.779 345 E CB 1.702 30.772 29.700 -1.049 0.000 1.233 345 E HN -0.014 nan 8.360 nan 0.000 0.414 346 I N 3.648 124.091 120.570 -0.211 0.000 2.388 346 I HA 0.377 4.547 4.170 0.000 0.000 0.281 346 I C 0.593 176.612 176.117 -0.163 0.000 1.046 346 I CA -0.511 60.676 61.300 -0.188 0.000 1.187 346 I CB 1.476 39.315 38.000 -0.268 0.000 1.351 346 I HN 0.494 nan 8.210 nan 0.000 0.472 347 G N 6.424 115.156 108.800 -0.113 0.000 2.390 347 G HA2 0.628 4.588 3.960 0.000 0.000 0.270 347 G HA3 0.628 4.588 3.960 0.000 0.000 0.270 347 G C -0.884 173.971 174.900 -0.075 0.000 1.211 347 G CA -0.198 44.856 45.100 -0.076 0.000 0.842 347 G HN 0.553 nan 8.290 nan 0.000 0.519 348 I N 2.741 123.257 120.570 -0.090 0.000 2.752 348 I HA 0.380 4.550 4.170 0.000 0.000 0.295 348 I C -2.131 173.931 176.117 -0.091 0.000 1.219 348 I CA -2.389 58.870 61.300 -0.067 0.000 1.030 348 I CB 3.290 41.267 38.000 -0.039 0.000 1.259 348 I HN 0.308 nan 8.210 nan 0.000 0.423 349 P HA -0.099 nan 4.420 nan 0.000 0.215 349 P C -1.233 176.204 177.300 0.228 0.000 1.157 349 P CA 1.392 64.520 63.100 0.047 0.000 0.863 349 P CB 0.077 31.934 31.700 0.262 0.000 0.787 350 Y N -1.275 119.081 120.300 0.093 0.000 2.482 350 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 350 Y C -1.571 174.391 175.900 0.103 0.000 1.091 350 Y CA -1.727 56.442 58.100 0.115 0.000 1.027 350 Y CB 1.282 39.838 38.460 0.161 0.000 1.306 350 Y HN -0.303 nan 8.280 nan 0.000 0.446 351 M N 6.343 125.572 119.600 -0.618 0.000 2.085 351 M HA 0.335 4.815 4.480 0.000 0.000 0.309 351 M C -1.817 174.051 176.300 -0.721 0.000 0.947 351 M CA -0.319 54.677 55.300 -0.507 0.000 0.918 351 M CB 0.752 33.228 32.600 -0.206 0.000 1.504 351 M HN 0.643 nan 8.290 nan 0.000 0.420 352 D N 3.844 123.920 120.400 -0.539 0.000 2.428 352 D HA 0.218 4.858 4.640 0.000 0.000 0.221 352 D C 0.229 176.490 176.300 -0.065 0.000 1.123 352 D CA 0.108 53.971 54.000 -0.228 0.000 0.869 352 D CB 0.924 41.772 40.800 0.080 0.000 1.032 352 D HN 0.705 nan 8.370 nan 0.000 0.506 353 K N 2.242 122.572 120.400 -0.117 0.000 2.217 353 K HA -0.009 4.311 4.320 0.000 0.000 0.202 353 K C 1.920 178.510 176.600 -0.017 0.000 1.051 353 K CA 0.627 56.853 56.287 -0.101 0.000 0.952 353 K CB 0.567 32.937 32.500 -0.216 0.000 0.736 353 K HN 0.248 nan 8.250 nan 0.000 0.453 354 R N -0.546 119.971 120.500 0.029 0.000 2.062 354 R HA -0.111 4.229 4.340 0.000 0.000 0.229 354 R C 2.173 178.560 176.300 0.145 0.000 1.128 354 R CA 1.428 57.573 56.100 0.074 0.000 0.960 354 R CB -0.276 30.079 30.300 0.091 0.000 0.855 354 R HN 0.205 nan 8.270 nan 0.000 0.432 355 Y N 1.569 121.914 120.300 0.074 0.000 2.220 355 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 355 Y C 2.017 178.024 175.900 0.178 0.000 1.129 355 Y CA 1.409 59.595 58.100 0.143 0.000 1.161 355 Y CB 0.041 38.616 38.460 0.192 0.000 0.997 355 Y HN 0.020 nan 8.280 nan 0.000 0.522 356 Q N -0.135 119.694 119.800 0.048 0.000 2.245 356 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 356 Q C 2.391 178.332 176.000 -0.097 0.000 0.955 356 Q CA 0.728 56.526 55.803 -0.007 0.000 0.870 356 Q CB -0.297 28.507 28.738 0.110 0.000 0.945 356 Q HN 0.584 nan 8.270 nan 0.000 0.461 357 A N 1.934 124.722 122.820 -0.054 0.000 1.670 357 A HA -0.407 3.913 4.320 0.000 0.000 0.312 357 A C 2.283 179.814 177.584 -0.088 0.000 3.495 357 A CA 3.033 55.038 52.037 -0.054 0.000 0.917 357 A CB -1.470 17.506 19.000 -0.041 0.000 0.783 357 A HN 0.515 nan 8.150 nan 0.000 0.530 358 A N -1.730 120.996 122.820 -0.157 0.000 1.877 358 A HA -0.087 4.233 4.320 0.000 0.000 0.216 358 A C 1.939 179.414 177.584 -0.181 0.000 1.186 358 A CA 2.337 54.270 52.037 -0.173 0.000 0.620 358 A CB -0.586 18.280 19.000 -0.224 0.000 0.822 358 A HN 0.726 nan 8.150 nan 0.000 0.443 359 E N 0.244 120.287 120.200 -0.261 0.000 2.097 359 E HA -0.176 4.174 4.350 0.000 0.000 0.196 359 E C 1.788 178.346 176.600 -0.071 0.000 1.000 359 E CA 1.469 57.764 56.400 -0.174 0.000 0.804 359 E CB -0.425 29.200 29.700 -0.124 0.000 0.740 359 E HN 0.611 nan 8.360 nan 0.000 0.454 360 L N -0.490 120.710 121.223 -0.039 0.000 2.141 360 L HA -0.086 4.254 4.340 0.000 0.000 0.209 360 L C 2.422 179.282 176.870 -0.016 0.000 1.094 360 L CA 0.939 55.780 54.840 0.002 0.000 0.763 360 L CB -0.464 41.640 42.059 0.074 0.000 0.908 360 L HN 0.209 nan 8.230 nan 0.000 0.437 361 A N -0.198 122.602 122.820 -0.033 0.000 1.968 361 A HA -0.164 4.156 4.320 0.000 0.000 0.217 361 A C 2.187 179.746 177.584 -0.041 0.000 1.169 361 A CA 1.219 53.236 52.037 -0.033 0.000 0.638 361 A CB -0.433 18.543 19.000 -0.041 0.000 0.812 361 A HN 0.324 nan 8.150 nan 0.000 0.446 362 L N -0.791 120.401 121.223 -0.053 0.000 2.109 362 L HA -0.013 4.327 4.340 0.000 0.000 0.207 362 L C 2.190 179.036 176.870 -0.041 0.000 1.086 362 L CA 1.490 56.304 54.840 -0.043 0.000 0.760 362 L CB -0.424 41.608 42.059 -0.047 0.000 0.910 362 L HN 0.381 nan 8.230 nan 0.000 0.437 363 L N -0.488 120.702 121.223 -0.054 0.000 1.970 363 L HA -0.226 4.114 4.340 0.000 0.000 0.212 363 L C 2.781 179.600 176.870 -0.085 0.000 1.071 363 L CA 2.458 57.251 54.840 -0.078 0.000 0.751 363 L CB -1.241 40.761 42.059 -0.095 0.000 0.889 363 L HN 0.559 nan 8.230 nan 0.000 0.432 364 S N -0.846 114.812 115.700 -0.071 0.000 2.374 364 S HA -0.368 4.102 4.470 0.000 0.000 0.227 364 S C 2.044 176.615 174.600 -0.048 0.000 1.037 364 S CA 1.581 59.742 58.200 -0.064 0.000 1.024 364 S CB -1.041 62.132 63.200 -0.046 0.000 0.861 364 S HN 0.773 nan 8.310 nan 0.000 0.456 365 Q N 0.954 120.731 119.800 -0.038 0.000 2.084 365 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 365 Q C 1.961 177.945 176.000 -0.028 0.000 0.978 365 Q CA 2.003 57.790 55.803 -0.027 0.000 0.844 365 Q CB -0.799 27.927 28.738 -0.021 0.000 0.898 365 Q HN 0.633 nan 8.270 nan 0.000 0.426 366 T N 0.251 114.783 114.554 -0.036 0.000 2.746 366 T HA -0.155 4.195 4.350 0.000 0.000 0.267 366 T C 1.969 176.635 174.700 -0.057 0.000 1.039 366 T CA 1.275 63.351 62.100 -0.040 0.000 1.142 366 T CB -0.506 68.337 68.868 -0.041 0.000 0.866 366 T HN 0.422 nan 8.240 nan 0.000 0.444 367 C N 1.614 120.866 119.300 -0.080 0.000 2.413 367 C HA 0.034 4.494 4.460 0.000 0.000 0.277 367 C C 3.211 178.201 174.990 0.001 0.000 1.265 367 C CA 0.425 59.406 59.018 -0.061 0.000 1.752 367 C CB -1.427 26.266 27.740 -0.078 0.000 1.998 367 C HN 0.663 nan 8.230 nan 0.000 0.489 368 A N 0.386 123.199 122.820 -0.012 0.000 1.898 368 A HA -0.176 4.144 4.320 0.000 0.000 0.216 368 A C 2.018 179.599 177.584 -0.005 0.000 1.181 368 A CA 1.489 53.523 52.037 -0.005 0.000 0.620 368 A CB -0.539 18.455 19.000 -0.011 0.000 0.819 368 A HN 0.703 nan 8.150 nan 0.000 0.442 369 E N -0.796 119.397 120.200 -0.011 0.000 2.204 369 E HA -0.063 4.287 4.350 0.000 0.000 0.194 369 E C 1.199 177.789 176.600 -0.017 0.000 0.989 369 E CA 0.841 57.233 56.400 -0.014 0.000 0.824 369 E CB -0.088 29.603 29.700 -0.015 0.000 0.756 369 E HN 0.518 nan 8.360 nan 0.000 0.477 370 M N -0.657 118.938 119.600 -0.008 0.000 2.356 370 M HA 0.182 4.662 4.480 0.000 0.000 0.262 370 M C 0.775 177.087 176.300 0.020 0.000 1.097 370 M CA 0.227 55.525 55.300 -0.004 0.000 0.991 370 M CB 0.514 33.114 32.600 0.000 0.000 1.450 370 M HN 0.075 nan 8.290 nan 0.000 0.495 371 G N 2.587 111.400 108.800 0.021 0.000 2.386 371 G HA2 -0.253 3.707 3.960 0.000 0.000 0.295 371 G HA3 -0.253 3.707 3.960 0.000 0.000 0.295 371 G C -0.273 174.651 174.900 0.040 0.000 0.979 371 G CA 0.471 45.582 45.100 0.018 0.000 1.193 371 G HN 0.663 nan 8.290 nan 0.000 0.508 372 H N 0.795 119.841 119.070 -0.040 0.000 2.505 372 H HA 0.535 5.091 4.556 0.000 0.000 0.338 372 H C -2.484 172.819 175.328 -0.041 0.000 1.057 372 H CA -1.981 54.043 56.048 -0.041 0.000 1.202 372 H CB 2.236 31.972 29.762 -0.045 0.000 1.466 372 H HN 0.145 nan 8.280 nan 0.000 0.499 373 P HA 0.105 nan 4.420 nan 0.000 0.276 373 P C -0.168 177.239 177.300 0.178 0.000 1.230 373 P CA -0.466 62.684 63.100 0.083 0.000 0.776 373 P CB 0.848 32.541 31.700 -0.011 0.000 0.888 374 L N 5.339 126.598 121.223 0.060 0.000 2.628 374 L HA 0.099 4.439 4.340 0.000 0.000 0.274 374 L C -1.572 175.283 176.870 -0.025 0.000 1.209 374 L CA -0.868 53.967 54.840 -0.009 0.000 0.930 374 L CB -0.877 41.146 42.059 -0.061 0.000 1.183 374 L HN 0.353 nan 8.230 nan 0.000 0.492 375 P HA 0.240 nan 4.420 nan 0.000 0.276 375 P C -0.569 176.646 177.300 -0.141 0.000 1.261 375 P CA -0.715 62.352 63.100 -0.055 0.000 0.800 375 P CB 0.799 32.461 31.700 -0.064 0.000 1.066 376 T N -1.894 112.580 114.554 -0.133 0.000 2.859 376 T HA 0.614 4.964 4.350 0.000 0.000 0.281 376 T C -0.064 174.526 174.700 -0.183 0.000 1.005 376 T CA -0.793 61.203 62.100 -0.174 0.000 1.025 376 T CB 0.078 68.880 68.868 -0.110 0.000 0.977 376 T HN 0.191 nan 8.240 nan 0.000 0.458 377 I N 3.567 124.006 120.570 -0.218 0.000 2.312 377 I HA 0.322 4.492 4.170 0.000 0.000 0.290 377 I C -0.496 175.603 176.117 -0.031 0.000 1.008 377 I CA -1.110 60.110 61.300 -0.134 0.000 1.226 377 I CB 1.690 39.622 38.000 -0.112 0.000 1.371 377 I HN 0.446 nan 8.210 nan 0.000 0.468 378 V N 6.667 126.554 119.914 -0.044 0.000 2.318 378 V HA 0.219 4.339 4.120 0.000 0.000 0.271 378 V C 0.417 176.509 176.094 -0.003 0.000 1.030 378 V CA -0.647 61.649 62.300 -0.007 0.000 0.844 378 V CB 0.859 32.672 31.823 -0.018 0.000 1.015 378 V HN 0.684 nan 8.190 nan 0.000 0.460 379 E N 3.441 123.662 120.200 0.036 0.000 2.366 379 E HA 0.255 4.605 4.350 0.000 0.000 0.266 379 E C -0.022 176.596 176.600 0.030 0.000 1.051 379 E CA -0.449 55.970 56.400 0.032 0.000 0.884 379 E CB 0.481 30.220 29.700 0.064 0.000 1.006 379 E HN 0.502 nan 8.360 nan 0.000 0.417 380 K N 0.942 121.345 120.400 0.005 0.000 3.451 380 K HA -0.159 4.161 4.320 0.000 0.000 0.273 380 K C -2.415 174.238 176.600 0.088 0.000 0.944 380 K CA 0.013 56.351 56.287 0.084 0.000 0.734 380 K CB -1.142 31.473 32.500 0.191 0.000 1.437 380 K HN 0.375 nan 8.250 nan 0.000 0.454 381 P HA 0.034 nan 4.420 nan 0.000 0.274 381 P C -0.654 176.769 177.300 0.205 0.000 1.246 381 P CA -0.019 63.120 63.100 0.066 0.000 0.795 381 P CB 0.669 32.371 31.700 0.005 0.000 1.006 382 D N -0.129 120.388 120.400 0.194 0.000 2.454 382 D HA 0.157 4.797 4.640 0.000 0.000 0.225 382 D C 1.124 177.561 176.300 0.227 0.000 1.081 382 D CA -0.340 53.797 54.000 0.228 0.000 0.864 382 D CB -0.344 40.574 40.800 0.196 0.000 1.040 382 D HN 0.186 nan 8.370 nan 0.000 0.517 383 N N 2.139 121.002 118.700 0.272 0.000 2.137 383 N HA -0.269 4.471 4.740 0.000 0.000 0.190 383 N C 1.069 176.645 175.510 0.111 0.000 1.017 383 N CA 0.778 53.949 53.050 0.201 0.000 0.859 383 N CB -0.035 38.651 38.487 0.332 0.000 1.002 383 N HN 0.511 nan 8.380 nan 0.000 0.428 384 Y N 2.345 122.699 120.300 0.090 0.000 2.070 384 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 384 Y C 2.073 177.993 175.900 0.033 0.000 1.148 384 Y CA 1.647 59.780 58.100 0.056 0.000 1.125 384 Y CB -0.353 38.150 38.460 0.071 0.000 0.975 384 Y HN 0.065 nan 8.280 nan 0.000 0.492 385 N N 0.371 119.161 118.700 0.151 0.000 2.069 385 N HA -0.218 4.522 4.740 0.000 0.000 0.191 385 N C 1.813 177.317 175.510 -0.010 0.000 1.031 385 N CA 1.878 54.971 53.050 0.072 0.000 0.852 385 N CB -0.711 37.862 38.487 0.144 0.000 1.018 385 N HN 0.562 nan 8.380 nan 0.000 0.423 386 Q N 0.358 120.187 119.800 0.049 0.000 2.133 386 Q HA -0.114 4.226 4.340 0.000 0.000 0.208 386 Q C 2.131 178.026 176.000 -0.174 0.000 0.991 386 Q CA 1.028 56.871 55.803 0.066 0.000 0.867 386 Q CB -0.253 28.595 28.738 0.183 0.000 0.911 386 Q HN 0.410 nan 8.270 nan 0.000 0.417 387 L N 0.357 121.432 121.223 -0.248 0.000 2.191 387 L HA -0.210 4.130 4.340 0.000 0.000 0.212 387 L C 2.457 179.147 176.870 -0.301 0.000 1.103 387 L CA 0.704 55.349 54.840 -0.325 0.000 0.769 387 L CB -0.372 41.481 42.059 -0.344 0.000 0.908 387 L HN 0.271 nan 8.230 nan 0.000 0.438 388 Q N 0.097 119.726 119.800 -0.286 0.000 2.083 388 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 388 Q C 2.325 178.241 176.000 -0.140 0.000 0.969 388 Q CA 1.294 56.974 55.803 -0.204 0.000 0.838 388 Q CB -0.162 28.479 28.738 -0.162 0.000 0.900 388 Q HN 0.511 nan 8.270 nan 0.000 0.436 389 R N 0.072 120.503 120.500 -0.115 0.000 2.092 389 R HA 0.006 4.346 4.340 0.000 0.000 0.231 389 R C 2.413 178.609 176.300 -0.173 0.000 1.119 389 R CA 0.847 56.913 56.100 -0.056 0.000 0.970 389 R CB -0.335 30.030 30.300 0.108 0.000 0.864 389 R HN 0.217 nan 8.270 nan 0.000 0.440 390 I N 1.221 121.543 120.570 -0.413 0.000 2.286 390 I HA -0.298 3.872 4.170 0.000 0.000 0.248 390 I C 2.708 178.673 176.117 -0.254 0.000 1.115 390 I CA 1.299 62.292 61.300 -0.512 0.000 1.392 390 I CB -0.227 37.382 38.000 -0.651 0.000 1.065 390 I HN 0.133 nan 8.210 nan 0.000 0.418 391 K N 1.342 121.622 120.400 -0.201 0.000 2.057 391 K HA -0.175 4.145 4.320 0.000 0.000 0.206 391 K C 2.202 178.747 176.600 -0.092 0.000 1.050 391 K CA 1.513 57.721 56.287 -0.132 0.000 0.935 391 K CB -0.081 32.346 32.500 -0.123 0.000 0.715 391 K HN 0.291 nan 8.250 nan 0.000 0.439 392 A N 1.380 124.151 122.820 -0.081 0.000 1.877 392 A HA -0.098 4.222 4.320 0.000 0.000 0.216 392 A C 2.117 179.680 177.584 -0.035 0.000 1.186 392 A CA 1.280 53.290 52.037 -0.045 0.000 0.620 392 A CB -0.505 18.479 19.000 -0.026 0.000 0.822 392 A HN 0.321 nan 8.150 nan 0.000 0.443 393 L N -1.257 119.943 121.223 -0.039 0.000 2.341 393 L HA -0.031 4.309 4.340 0.000 0.000 0.214 393 L C 0.198 177.053 176.870 -0.025 0.000 1.115 393 L CA 0.041 54.875 54.840 -0.011 0.000 0.820 393 L CB -0.403 41.681 42.059 0.042 0.000 0.944 393 L HN 0.349 nan 8.230 nan 0.000 0.452 394 Q N -0.347 119.419 119.800 -0.056 0.000 2.439 394 Q HA -0.161 4.179 4.340 0.000 0.000 0.361 394 Q C -2.095 173.886 176.000 -0.031 0.000 1.408 394 Q CA 0.294 56.066 55.803 -0.051 0.000 1.052 394 Q CB -1.670 27.047 28.738 -0.036 0.000 1.233 394 Q HN 0.299 nan 8.270 nan 0.000 0.347 395 P HA 0.074 nan 4.420 nan 0.000 0.272 395 P C 0.634 177.929 177.300 -0.008 0.000 1.230 395 P CA -0.339 62.765 63.100 0.006 0.000 0.788 395 P CB 0.619 32.346 31.700 0.046 0.000 0.949 396 D N -0.216 120.183 120.400 -0.001 0.000 2.277 396 D HA 0.031 4.671 4.640 0.000 0.000 0.208 396 D C 0.255 176.549 176.300 -0.008 0.000 0.962 396 D CA 1.201 55.197 54.000 -0.007 0.000 0.865 396 D CB 0.238 41.034 40.800 -0.006 0.000 0.939 396 D HN 0.099 nan 8.370 nan 0.000 0.510 397 L N 0.709 121.926 121.223 -0.011 0.000 2.516 397 L HA 0.264 4.604 4.340 0.000 0.000 0.267 397 L C -1.450 175.404 176.870 -0.026 0.000 0.957 397 L CA -0.580 54.246 54.840 -0.024 0.000 0.860 397 L CB 2.298 44.330 42.059 -0.046 0.000 1.265 397 L HN -0.383 nan 8.230 nan 0.000 0.403 398 V N 6.359 126.266 119.914 -0.011 0.000 2.370 398 V HA 0.470 4.590 4.120 0.000 0.000 0.283 398 V C 0.235 176.331 176.094 0.003 0.000 1.023 398 V CA -0.357 61.953 62.300 0.016 0.000 0.857 398 V CB 1.568 33.387 31.823 -0.007 0.000 0.985 398 V HN 0.595 nan 8.190 nan 0.000 0.443 399 I N 4.771 125.302 120.570 -0.065 0.000 2.342 399 I HA 0.570 4.740 4.170 0.000 0.000 0.291 399 I C 0.321 176.504 176.117 0.109 0.000 1.010 399 I CA 0.558 61.830 61.300 -0.047 0.000 1.308 399 I CB 1.559 39.375 38.000 -0.307 0.000 1.400 399 I HN 0.728 nan 8.210 nan 0.000 0.488 400 T N 3.358 118.022 114.554 0.183 0.000 2.686 400 T HA 0.461 4.811 4.350 0.000 0.000 0.308 400 T C -0.495 174.366 174.700 0.267 0.000 1.667 400 T CA -0.375 61.867 62.100 0.237 0.000 0.987 400 T CB 1.244 70.246 68.868 0.223 0.000 1.652 400 T HN 0.698 nan 8.240 nan 0.000 0.496 401 G N 0.801 109.754 108.800 0.254 0.000 2.537 401 G HA2 0.493 4.453 3.960 0.000 0.000 0.273 401 G HA3 0.493 4.453 3.960 0.000 0.000 0.273 401 G C 1.089 176.045 174.900 0.093 0.000 1.189 401 G CA -0.574 44.636 45.100 0.185 0.000 0.881 401 G HN 0.812 nan 8.290 nan 0.000 0.535 402 M N 0.912 120.543 119.600 0.052 0.000 2.446 402 M HA -0.084 4.396 4.480 0.000 0.000 0.263 402 M C 2.667 178.892 176.300 -0.125 0.000 1.066 402 M CA 1.125 56.395 55.300 -0.049 0.000 1.087 402 M CB -0.123 32.415 32.600 -0.103 0.000 1.406 402 M HN 0.650 nan 8.290 nan 0.000 0.459 403 A N -0.211 122.456 122.820 -0.255 0.000 1.930 403 A HA -0.166 4.154 4.320 0.000 0.000 0.217 403 A C 1.691 178.981 177.584 -0.490 0.000 1.175 403 A CA 1.403 53.136 52.037 -0.507 0.000 0.627 403 A CB -0.660 17.676 19.000 -1.106 0.000 0.815 403 A HN 0.501 nan 8.150 nan 0.000 0.443 404 H N -1.508 117.502 119.070 -0.100 0.000 2.654 404 H HA 0.366 4.922 4.556 0.000 0.000 0.264 404 H C 2.376 177.695 175.328 -0.015 0.000 0.954 404 H CA 0.635 56.654 56.048 -0.049 0.000 1.199 404 H CB -0.340 29.407 29.762 -0.025 0.000 1.446 404 H HN 0.509 nan 8.280 nan 0.000 0.516 405 A N 2.284 125.156 122.820 0.087 0.000 1.841 405 A HA -0.231 4.089 4.320 0.000 0.000 0.216 405 A C 2.218 179.829 177.584 0.044 0.000 1.199 405 A CA 1.840 53.923 52.037 0.077 0.000 0.621 405 A CB -0.399 18.646 19.000 0.075 0.000 0.835 405 A HN 0.307 nan 8.150 nan 0.000 0.445 406 N N -0.047 118.659 118.700 0.012 0.000 2.120 406 N HA -0.086 4.654 4.740 0.000 0.000 0.188 406 N C -0.697 174.825 175.510 0.020 0.000 1.024 406 N CA 1.704 54.759 53.050 0.009 0.000 0.852 406 N CB -1.671 36.809 38.487 -0.012 0.000 1.003 406 N HN 0.308 nan 8.380 nan 0.000 0.424 407 P HA -0.061 nan 4.420 nan 0.000 0.216 407 P C 1.692 179.009 177.300 0.028 0.000 1.150 407 P CA 0.788 63.907 63.100 0.033 0.000 0.837 407 P CB 0.058 31.790 31.700 0.053 0.000 0.786 408 L N -0.728 120.514 121.223 0.033 0.000 2.005 408 L HA -0.164 4.176 4.340 0.000 0.000 0.207 408 L C 2.498 179.377 176.870 0.015 0.000 1.072 408 L CA 1.440 56.288 54.840 0.013 0.000 0.744 408 L CB -0.997 41.070 42.059 0.013 0.000 0.895 408 L HN -0.053 nan 8.230 nan 0.000 0.433 409 E N 0.448 120.666 120.200 0.029 0.000 2.065 409 E HA -0.295 4.055 4.350 0.000 0.000 0.201 409 E C 2.211 178.831 176.600 0.035 0.000 1.016 409 E CA 1.695 58.116 56.400 0.035 0.000 0.818 409 E CB -0.407 29.320 29.700 0.044 0.000 0.749 409 E HN 0.495 nan 8.360 nan 0.000 0.453 410 A N 0.840 123.679 122.820 0.031 0.000 2.076 410 A HA -0.161 4.159 4.320 0.000 0.000 0.220 410 A C 2.052 179.653 177.584 0.029 0.000 1.160 410 A CA 1.314 53.370 52.037 0.032 0.000 0.653 410 A CB -0.370 18.645 19.000 0.025 0.000 0.801 410 A HN 0.071 nan 8.150 nan 0.000 0.455 411 R N -1.778 118.733 120.500 0.017 0.000 2.317 411 R HA 0.240 4.580 4.340 0.000 0.000 0.208 411 R C 1.278 177.581 176.300 0.005 0.000 0.914 411 R CA 0.620 56.724 56.100 0.007 0.000 1.060 411 R CB 0.023 30.317 30.300 -0.010 0.000 1.015 411 R HN 0.654 nan 8.270 nan 0.000 0.498 412 G N 0.556 109.365 108.800 0.015 0.000 2.176 412 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 412 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 412 G C 0.113 175.014 174.900 0.001 0.000 0.979 412 G CA -0.265 44.843 45.100 0.013 0.000 0.641 412 G HN 0.128 nan 8.290 nan 0.000 0.530 413 I N 2.205 122.771 120.570 -0.008 0.000 2.416 413 I HA 0.359 4.529 4.170 0.000 0.000 0.288 413 I C 0.958 177.076 176.117 0.002 0.000 1.051 413 I CA -0.349 60.940 61.300 -0.018 0.000 1.375 413 I CB 0.904 38.876 38.000 -0.047 0.000 1.407 413 I HN 0.054 nan 8.210 nan 0.000 0.516 414 S N 4.919 120.622 115.700 0.005 0.000 2.564 414 S HA 0.448 4.918 4.470 0.000 0.000 0.278 414 S C 0.454 175.072 174.600 0.028 0.000 1.333 414 S CA -0.446 57.767 58.200 0.022 0.000 1.048 414 S CB 0.810 64.022 63.200 0.019 0.000 0.900 414 S HN 0.784 nan 8.310 nan 0.000 0.505 415 T N 0.118 114.705 114.554 0.057 0.000 2.909 415 T HA 0.692 5.042 4.350 0.000 0.000 0.299 415 T C -1.149 173.622 174.700 0.119 0.000 1.073 415 T CA -1.081 61.068 62.100 0.081 0.000 0.999 415 T CB 1.671 70.598 68.868 0.098 0.000 1.098 415 T HN 0.335 nan 8.240 nan 0.000 0.477 416 K N 2.907 123.384 120.400 0.127 0.000 2.413 416 K HA 0.423 4.743 4.320 0.000 0.000 0.257 416 K C -0.270 176.479 176.600 0.248 0.000 0.946 416 K CA -1.137 55.243 56.287 0.156 0.000 0.823 416 K CB 0.692 33.251 32.500 0.100 0.000 1.109 416 K HN 0.776 nan 8.250 nan 0.000 0.427 417 W N 5.220 126.571 121.300 0.085 0.000 2.397 417 W HA 0.119 4.779 4.660 -0.000 0.000 0.327 417 W C 0.459 177.074 176.519 0.160 0.000 1.421 417 W CA -0.135 57.270 57.345 0.101 0.000 1.288 417 W CB -0.547 28.956 29.460 0.073 0.000 1.312 417 W HN 0.732 nan 8.180 nan 0.000 0.559 418 S N 2.333 118.244 115.700 0.351 0.000 2.419 418 S HA -0.186 4.284 4.470 0.000 0.000 0.233 418 S C 1.524 176.293 174.600 0.281 0.000 1.016 418 S CA 1.088 59.484 58.200 0.328 0.000 0.974 418 S CB -0.569 62.789 63.200 0.264 0.000 0.786 418 S HN 0.473 nan 8.310 nan 0.000 0.492 419 V N 2.167 122.227 119.914 0.245 0.000 2.427 419 V HA -0.139 3.981 4.120 0.000 0.000 0.248 419 V C 2.713 178.822 176.094 0.025 0.000 1.051 419 V CA 1.989 64.439 62.300 0.250 0.000 1.048 419 V CB -0.821 31.185 31.823 0.305 0.000 0.666 419 V HN 0.587 nan 8.190 nan 0.000 0.456 420 E N -0.111 119.778 120.200 -0.518 0.000 2.171 420 E HA -0.268 4.082 4.350 0.000 0.000 0.197 420 E C 1.874 177.837 176.600 -1.062 0.000 0.997 420 E CA 1.545 57.196 56.400 -1.249 0.000 0.810 420 E CB -0.195 28.553 29.700 -1.587 0.000 0.738 420 E HN 0.642 nan 8.360 nan 0.000 0.467 421 F N 0.128 119.759 119.950 -0.532 0.000 2.408 421 F HA -0.135 4.392 4.527 0.000 0.000 0.300 421 F C 2.558 178.154 175.800 -0.341 0.000 1.090 421 F CA 1.526 59.297 58.000 -0.382 0.000 1.427 421 F CB -0.217 38.651 39.000 -0.219 0.000 1.070 421 F HN 0.163 nan 8.300 nan 0.000 0.549 422 T N -3.240 111.212 114.554 -0.171 0.000 3.057 422 T HA -0.034 4.316 4.350 0.000 0.000 0.254 422 T C 1.326 175.920 174.700 -0.177 0.000 1.094 422 T CA 0.597 62.581 62.100 -0.193 0.000 1.088 422 T CB -0.647 68.036 68.868 -0.307 0.000 0.934 422 T HN 0.363 nan 8.240 nan 0.000 0.497 423 F N 1.085 120.920 119.950 -0.191 0.000 2.752 423 F HA 0.802 5.329 4.527 0.000 0.000 0.310 423 F C 0.765 176.481 175.800 -0.140 0.000 1.097 423 F CA -1.381 56.519 58.000 -0.166 0.000 1.238 423 F CB -0.441 38.505 39.000 -0.090 0.000 1.061 423 F HN 0.173 nan 8.300 nan 0.000 0.591 424 A N 1.820 124.279 122.820 -0.602 0.000 2.448 424 A HA 0.249 4.569 4.320 0.000 0.000 0.239 424 A C 0.154 177.613 177.584 -0.210 0.000 1.080 424 A CA -0.299 51.504 52.037 -0.390 0.000 0.779 424 A CB -0.007 18.661 19.000 -0.553 0.000 1.026 424 A HN 0.544 nan 8.150 nan 0.000 0.499 425 Q N 0.375 120.089 119.800 -0.143 0.000 2.307 425 Q HA 0.404 4.744 4.340 0.000 0.000 0.259 425 Q C 0.265 176.180 176.000 -0.142 0.000 0.998 425 Q CA 0.179 55.925 55.803 -0.095 0.000 0.923 425 Q CB 0.544 29.242 28.738 -0.066 0.000 1.196 425 Q HN 0.729 nan 8.270 nan 0.000 0.416 426 I N -2.083 118.394 120.570 -0.155 0.000 4.310 426 I HA 0.268 4.438 4.170 0.000 0.000 0.328 426 I C -0.570 175.284 176.117 -0.439 0.000 1.406 426 I CA -0.499 60.623 61.300 -0.297 0.000 1.174 426 I CB 0.503 38.299 38.000 -0.340 0.000 1.279 426 I HN 0.387 nan 8.210 nan 0.000 0.471 427 H N 1.813 120.740 119.070 -0.237 0.000 2.472 427 H HA 0.821 5.377 4.556 0.000 0.000 0.338 427 H C 0.604 175.765 175.328 -0.279 0.000 1.133 427 H CA 0.470 56.345 56.048 -0.289 0.000 1.216 427 H CB 1.612 31.205 29.762 -0.281 0.000 1.497 427 H HN 0.420 nan 8.280 nan 0.000 0.500 428 G N 0.589 109.236 108.800 -0.256 0.000 2.757 428 G HA2 -0.271 3.689 3.960 0.000 0.000 0.638 428 G HA3 -0.271 3.689 3.960 0.000 0.000 0.638 428 G C 0.095 174.794 174.900 -0.335 0.000 1.344 428 G CA -0.209 44.709 45.100 -0.304 0.000 0.855 428 G HN 0.410 nan 8.290 nan 0.000 0.537 429 F N 1.333 121.219 119.950 -0.107 0.000 2.051 429 F HA 0.083 4.610 4.527 0.000 0.000 0.296 429 F C 3.085 178.808 175.800 -0.129 0.000 1.122 429 F CA 2.587 60.504 58.000 -0.137 0.000 1.201 429 F CB -0.935 38.006 39.000 -0.099 0.000 0.978 429 F HN 0.739 nan 8.300 nan 0.000 0.472 430 G N -0.592 108.268 108.800 0.100 0.000 2.537 430 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 430 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 430 G C 1.274 176.162 174.900 -0.020 0.000 1.111 430 G CA 1.035 46.155 45.100 0.033 0.000 0.748 430 G HN 0.315 nan 8.290 nan 0.000 0.564 431 N N -0.192 118.465 118.700 -0.073 0.000 2.184 431 N HA 0.185 4.925 4.740 0.000 0.000 0.206 431 N C 2.092 177.502 175.510 -0.167 0.000 1.151 431 N CA 0.509 53.491 53.050 -0.113 0.000 0.878 431 N CB 0.616 39.026 38.487 -0.129 0.000 1.014 431 N HN 0.252 nan 8.380 nan 0.000 0.512 432 A N 1.458 124.169 122.820 -0.181 0.000 1.972 432 A HA -0.144 4.176 4.320 0.000 0.000 0.219 432 A C 2.251 179.809 177.584 -0.043 0.000 1.169 432 A CA 0.982 52.878 52.037 -0.235 0.000 0.635 432 A CB -0.364 18.471 19.000 -0.275 0.000 0.810 432 A HN 0.185 nan 8.150 nan 0.000 0.446 433 R N 0.080 120.596 120.500 0.025 0.000 2.083 433 R HA -0.228 4.112 4.340 0.000 0.000 0.237 433 R C 1.475 177.791 176.300 0.027 0.000 1.137 433 R CA 2.259 58.433 56.100 0.123 0.000 0.951 433 R CB -0.524 29.859 30.300 0.138 0.000 0.851 433 R HN 0.520 nan 8.270 nan 0.000 0.434 434 D N 0.344 120.717 120.400 -0.046 0.000 2.123 434 D HA -0.177 4.463 4.640 0.000 0.000 0.196 434 D C 1.883 178.078 176.300 -0.175 0.000 0.992 434 D CA 1.664 55.595 54.000 -0.116 0.000 0.833 434 D CB -0.149 40.568 40.800 -0.138 0.000 0.954 434 D HN 0.333 nan 8.370 nan 0.000 0.455 435 I N 0.187 120.674 120.570 -0.138 0.000 2.163 435 I HA -0.250 3.920 4.170 0.000 0.000 0.243 435 I C 2.241 178.351 176.117 -0.012 0.000 1.085 435 I CA 0.923 62.186 61.300 -0.061 0.000 1.347 435 I CB -0.256 37.721 38.000 -0.039 0.000 1.044 435 I HN 0.026 nan 8.210 nan 0.000 0.408 436 L N 0.213 121.434 121.223 -0.003 0.000 2.083 436 L HA -0.200 4.140 4.340 0.000 0.000 0.209 436 L C 2.724 179.239 176.870 -0.590 0.000 1.083 436 L CA 1.092 55.828 54.840 -0.174 0.000 0.752 436 L CB -0.671 41.346 42.059 -0.069 0.000 0.899 436 L HN 0.316 nan 8.230 nan 0.000 0.433 437 E N 0.690 120.518 120.200 -0.619 0.000 2.097 437 E HA -0.252 4.098 4.350 0.000 0.000 0.196 437 E C 2.203 178.592 176.600 -0.351 0.000 1.000 437 E CA 1.614 57.699 56.400 -0.524 0.000 0.804 437 E CB -0.053 29.529 29.700 -0.197 0.000 0.740 437 E HN 0.290 nan 8.360 nan 0.000 0.454 438 L N 0.206 121.224 121.223 -0.342 0.000 1.976 438 L HA -0.185 4.155 4.340 0.000 0.000 0.209 438 L C 2.726 179.453 176.870 -0.237 0.000 1.071 438 L CA 1.210 55.809 54.840 -0.401 0.000 0.746 438 L CB -1.034 40.578 42.059 -0.745 0.000 0.890 438 L HN 0.005 nan 8.230 nan 0.000 0.432 439 V N -0.731 119.128 119.914 -0.092 0.000 2.427 439 V HA -0.247 3.873 4.120 0.000 0.000 0.248 439 V C 2.476 178.543 176.094 -0.045 0.000 1.051 439 V CA 1.987 64.303 62.300 0.027 0.000 1.048 439 V CB -1.066 30.818 31.823 0.101 0.000 0.666 439 V HN 0.735 nan 8.190 nan 0.000 0.456 440 T N -1.998 112.482 114.554 -0.123 0.000 3.088 440 T HA -0.113 4.237 4.350 0.000 0.000 0.259 440 T C 1.855 176.533 174.700 -0.038 0.000 1.122 440 T CA 0.750 62.806 62.100 -0.074 0.000 1.095 440 T CB -0.281 68.541 68.868 -0.076 0.000 0.930 440 T HN 0.395 nan 8.240 nan 0.000 0.508 441 R N 1.989 122.449 120.500 -0.068 0.000 2.096 441 R HA -0.061 4.279 4.340 0.000 0.000 0.240 441 R C -0.630 175.680 176.300 0.016 0.000 1.139 441 R CA 1.967 58.053 56.100 -0.024 0.000 0.952 441 R CB -1.033 29.239 30.300 -0.046 0.000 0.854 441 R HN 0.389 nan 8.270 nan 0.000 0.436 442 P HA -0.102 nan 4.420 nan 0.000 0.225 442 P C 1.153 178.472 177.300 0.032 0.000 1.156 442 P CA 1.117 64.240 63.100 0.039 0.000 0.787 442 P CB -0.039 31.687 31.700 0.043 0.000 0.802 443 L N -0.605 120.633 121.223 0.025 0.000 2.056 443 L HA -0.068 4.272 4.340 0.000 0.000 0.207 443 L C 2.872 179.765 176.870 0.038 0.000 1.078 443 L CA 1.407 56.264 54.840 0.028 0.000 0.749 443 L CB -0.683 41.392 42.059 0.027 0.000 0.901 443 L HN -0.108 nan 8.230 nan 0.000 0.433 444 R N -0.160 120.369 120.500 0.049 0.000 2.092 444 R HA -0.140 4.200 4.340 0.000 0.000 0.231 444 R C 2.466 178.794 176.300 0.046 0.000 1.119 444 R CA 1.068 57.202 56.100 0.057 0.000 0.970 444 R CB -0.386 29.961 30.300 0.079 0.000 0.864 444 R HN 0.307 nan 8.270 nan 0.000 0.440 445 R N 1.376 121.903 120.500 0.046 0.000 2.092 445 R HA -0.094 4.246 4.340 0.000 0.000 0.231 445 R C 1.235 177.557 176.300 0.037 0.000 1.119 445 R CA 1.549 57.677 56.100 0.046 0.000 0.970 445 R CB -0.545 29.789 30.300 0.056 0.000 0.864 445 R HN 0.174 nan 8.270 nan 0.000 0.440 446 N N 1.473 120.191 118.700 0.031 0.000 2.061 446 N HA -0.203 4.537 4.740 0.000 0.000 0.193 446 N C 1.905 177.419 175.510 0.007 0.000 1.030 446 N CA 1.749 54.809 53.050 0.017 0.000 0.856 446 N CB -0.409 38.086 38.487 0.012 0.000 1.023 446 N HN 0.449 nan 8.380 nan 0.000 0.424 447 Q N 0.274 120.082 119.800 0.013 0.000 2.002 447 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 447 Q C 2.078 178.081 176.000 0.005 0.000 0.988 447 Q CA 1.779 57.586 55.803 0.008 0.000 0.843 447 Q CB -0.247 28.501 28.738 0.017 0.000 0.908 447 Q HN 0.432 nan 8.270 nan 0.000 0.420 448 A N 0.357 123.187 122.820 0.017 0.000 2.076 448 A HA -0.125 4.195 4.320 0.000 0.000 0.220 448 A C 1.588 179.180 177.584 0.013 0.000 1.160 448 A CA 1.121 53.169 52.037 0.019 0.000 0.653 448 A CB -0.283 18.735 19.000 0.031 0.000 0.801 448 A HN 0.331 nan 8.150 nan 0.000 0.455 449 L N -0.917 120.310 121.223 0.007 0.000 2.910 449 L HA 0.345 4.685 4.340 0.000 0.000 0.252 449 L C 0.815 177.647 176.870 -0.064 0.000 1.195 449 L CA -0.320 54.517 54.840 -0.006 0.000 1.003 449 L CB -0.044 42.034 42.059 0.030 0.000 1.328 449 L HN 0.320 nan 8.230 nan 0.000 0.540 450 A N 0.016 122.800 122.820 -0.060 0.000 2.371 450 A HA 0.563 4.883 4.320 0.000 0.000 0.257 450 A C 1.251 178.764 177.584 -0.118 0.000 1.089 450 A CA 0.620 52.605 52.037 -0.087 0.000 0.794 450 A CB 0.270 19.237 19.000 -0.056 0.000 1.029 450 A HN 0.521 nan 8.150 nan 0.000 0.488 451 G N -0.469 108.238 108.800 -0.154 0.000 2.204 451 G HA2 0.031 3.991 3.960 0.000 0.000 0.244 451 G HA3 0.031 3.991 3.960 0.000 0.000 0.244 451 G C -0.566 174.172 174.900 -0.269 0.000 1.062 451 G CA 0.289 45.288 45.100 -0.168 0.000 0.798 451 G HN 1.141 nan 8.290 nan 0.000 0.496 452 L N 0.072 121.020 121.223 -0.458 0.000 2.534 452 L HA 0.541 4.881 4.340 0.000 0.000 0.259 452 L C 1.457 177.612 176.870 -1.190 0.000 1.108 452 L CA -0.146 54.130 54.840 -0.939 0.000 0.905 452 L CB 0.793 42.175 42.059 -1.129 0.000 1.138 452 L HN 0.306 nan 8.230 nan 0.000 0.475 453 G N 0.812 109.093 108.800 -0.864 0.000 2.621 453 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 453 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 453 G C 0.099 174.809 174.900 -0.318 0.000 1.127 453 G CA 0.163 44.973 45.100 -0.483 0.000 0.747 453 G HN 0.615 nan 8.290 nan 0.000 0.561 454 W N 0.128 121.429 121.300 0.003 0.000 2.296 454 W HA 0.545 5.205 4.660 0.000 0.000 0.333 454 W C 0.363 176.884 176.519 0.003 0.000 0.931 454 W CA -1.144 56.202 57.345 0.002 0.000 1.538 454 W CB -0.210 29.252 29.460 0.003 0.000 1.417 454 W HN 0.133 nan 8.180 nan 0.000 0.380 455 Q N 1.905 121.781 119.800 0.127 0.000 2.462 455 Q HA 0.056 4.396 4.340 0.000 0.000 0.224 455 Q C 0.184 176.234 176.000 0.084 0.000 0.911 455 Q CA 0.720 56.575 55.803 0.087 0.000 0.925 455 Q CB 0.526 29.277 28.738 0.022 0.000 1.063 455 Q HN 0.255 nan 8.270 nan 0.000 0.572 456 K N 1.872 122.317 120.400 0.075 0.000 2.357 456 K HA 0.226 4.546 4.320 0.000 0.000 0.251 456 K C -0.807 175.836 176.600 0.071 0.000 1.069 456 K CA -0.195 56.126 56.287 0.057 0.000 0.994 456 K CB 0.891 33.410 32.500 0.033 0.000 1.411 456 K HN 0.066 nan 8.250 nan 0.000 0.450 457 L N 0.221 121.487 121.223 0.070 0.000 3.255 457 L HA 0.210 4.550 4.340 0.000 0.000 0.293 457 L C 0.144 177.036 176.870 0.035 0.000 1.302 457 L CA -0.937 53.942 54.840 0.064 0.000 0.977 457 L CB -0.585 41.524 42.059 0.084 0.000 1.390 457 L HN 0.119 nan 8.230 nan 0.000 0.588 458 V N -1.840 118.092 119.914 0.029 0.000 3.432 458 V HA 0.728 4.848 4.120 0.000 0.000 0.304 458 V C 1.119 177.222 176.094 0.015 0.000 1.107 458 V CA -0.013 62.299 62.300 0.020 0.000 1.153 458 V CB -0.107 31.727 31.823 0.018 0.000 1.072 458 V HN 0.509 nan 8.190 nan 0.000 0.485 459 A N 0.000 122.828 122.820 0.013 0.000 2.254 459 A HA 0.000 4.320 4.320 0.000 0.000 0.244 459 A CA 0.000 52.043 52.037 0.010 0.000 0.836 459 A CB 0.000 19.005 19.000 0.008 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486