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 1e3a_1_B DATA FIRST_RESID 261 DATA SEQUENCE PTGSNMWVIG KSKAQDAKAI MVNGPQFGWY APAYTYGIGL HGAGYDVTGN DATA SEQUENCE TPFAYPGLVF GHNGVISWGS TAGFGDDVDI FAERLSAEKP GYYLHNGKWV DATA SEQUENCE KMLSREETIT VKNGQAETFT VWRTVHGNIL QTDQTTQTAY AKSRAWDGKE DATA SEQUENCE VASLLAWTHQ MKAKNWQEWT QQAAKQALTI NWYYADVNGN IGYVHTGAYP DATA SEQUENCE DRQSGHDPRL PVPGTGKWDW KGLLPFEMNP KVYNPQSGYI ANWNNSPQKD DATA SEQUENCE YPASDLFAFL WGGADRVTEI DRLLEQKPRL TADQAWDVIR QTSRQDLNLR DATA SEQUENCE LFLPTLQAAT SGLTQSDPRR QLVETLTRWD GINLLNDDGK TWQQPGSAIL DATA SEQUENCE NVWLTSMLKR TVVAAVPMPF DKWYSASGYE TTQDGPTGSL NISVGAKILY DATA SEQUENCE EAVQGDKSPI PQAVDLFAGK PQQEVVLAAL EDTWETLSKR YGNNVSNWKT DATA SEQUENCE PAMALTFRAN NFFGVPQAAA EETRHQAEYQ NRGTENDMIV FSPTTSDRPV DATA SEQUENCE LAWDVVAPGQ SGFIAPDGTV DKHYEDQLKM YENFGRKSLW LTKQDVEAHK DATA SEQUENCE ESQEVLHVQR 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 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P C 0.000 177.395 177.300 0.159 0.000 1.155 261 P CA 0.000 63.145 63.100 0.076 0.000 0.800 261 P CB 0.000 31.854 31.700 0.257 0.000 0.726 262 T N 0.068 114.746 114.554 0.207 0.000 2.699 262 T HA 0.098 4.470 4.350 0.036 0.000 0.268 262 T C 0.997 175.903 174.700 0.344 0.000 1.036 262 T CA 2.045 64.383 62.100 0.397 0.000 1.147 262 T CB -0.279 68.760 68.868 0.284 0.000 0.862 262 T HN 0.703 nan 8.240 nan 0.000 0.446 263 G N -0.187 108.712 108.800 0.164 0.000 2.644 263 G HA2 0.590 4.572 3.960 0.036 0.000 0.307 263 G HA3 0.590 4.572 3.960 0.036 0.000 0.307 263 G C -1.287 173.718 174.900 0.176 0.000 1.250 263 G CA -0.413 44.838 45.100 0.251 0.000 0.996 263 G HN 0.454 nan 8.290 nan 0.000 0.489 264 S N -0.532 115.362 115.700 0.324 0.000 2.697 264 S HA 0.381 4.873 4.470 0.036 0.000 0.313 264 S C -1.275 173.417 174.600 0.152 0.000 0.954 264 S CA -1.134 57.137 58.200 0.118 0.000 0.831 264 S CB 0.716 63.954 63.200 0.063 0.000 1.030 264 S HN 1.262 nan 8.310 nan 0.000 0.466 265 N N 0.883 119.471 118.700 -0.188 0.000 2.381 265 N HA 0.917 5.679 4.740 0.036 0.000 0.294 265 N C -0.825 174.484 175.510 -0.335 0.000 1.216 265 N CA -0.885 51.971 53.050 -0.324 0.000 0.803 265 N CB 1.329 39.294 38.487 -0.869 0.000 1.372 265 N HN 0.854 nan 8.380 nan 0.000 0.500 266 M N -0.313 119.113 119.600 -0.289 0.000 2.426 266 M HA 0.595 5.096 4.480 0.036 0.000 0.289 266 M C -2.525 173.672 176.300 -0.173 0.000 1.168 266 M CA -0.360 54.638 55.300 -0.503 0.000 0.933 266 M CB 1.569 33.711 32.600 -0.763 0.000 1.750 266 M HN 0.791 nan 8.290 nan 0.000 0.494 267 W N 3.472 124.626 121.300 -0.243 0.000 2.900 267 W HA 0.798 5.479 4.660 0.036 0.000 0.336 267 W C -2.100 174.370 176.519 -0.081 0.000 1.064 267 W CA -1.228 56.032 57.345 -0.141 0.000 1.237 267 W CB 0.637 30.012 29.460 -0.142 0.000 1.391 267 W HN 0.500 nan 8.180 nan 0.000 0.468 268 V N 4.689 124.702 119.914 0.165 0.000 2.448 268 V HA 0.481 4.623 4.120 0.036 0.000 0.295 268 V C -0.232 175.982 176.094 0.200 0.000 1.025 268 V CA -1.057 61.328 62.300 0.142 0.000 0.859 268 V CB 1.446 33.376 31.823 0.177 0.000 0.988 268 V HN 0.621 nan 8.190 nan 0.000 0.431 269 I N 4.067 124.734 120.570 0.161 0.000 2.355 269 I HA 0.598 4.790 4.170 0.036 0.000 0.288 269 I C 0.998 177.180 176.117 0.109 0.000 0.999 269 I CA -0.045 61.345 61.300 0.150 0.000 1.163 269 I CB 1.595 39.669 38.000 0.123 0.000 1.316 269 I HN 0.753 nan 8.210 nan 0.000 0.454 270 G N 4.020 112.875 108.800 0.091 0.000 2.543 270 G HA2 0.186 4.168 3.960 0.036 0.000 0.290 270 G HA3 0.186 4.168 3.960 0.036 0.000 0.290 270 G C 0.684 175.602 174.900 0.031 0.000 1.310 270 G CA -0.445 44.680 45.100 0.043 0.000 1.025 270 G HN 0.680 nan 8.290 nan 0.000 0.502 271 K N -0.695 119.708 120.400 0.004 0.000 2.074 271 K HA -0.195 4.147 4.320 0.036 0.000 0.209 271 K C 2.669 179.273 176.600 0.007 0.000 1.048 271 K CA 2.160 58.450 56.287 0.005 0.000 0.926 271 K CB -0.272 32.220 32.500 -0.012 0.000 0.713 271 K HN 0.472 nan 8.250 nan 0.000 0.444 272 S N -0.370 115.331 115.700 0.001 0.000 2.507 272 S HA -0.032 4.460 4.470 0.036 0.000 0.235 272 S C 1.407 176.019 174.600 0.020 0.000 0.988 272 S CA 0.739 58.942 58.200 0.005 0.000 0.944 272 S CB 0.107 63.304 63.200 -0.003 0.000 0.762 272 S HN 0.197 nan 8.310 nan 0.000 0.526 273 K N 0.469 120.889 120.400 0.034 0.000 2.440 273 K HA 0.463 4.805 4.320 0.036 0.000 0.207 273 K C 0.306 176.920 176.600 0.023 0.000 1.112 273 K CA 0.392 56.700 56.287 0.036 0.000 1.036 273 K CB 1.107 33.654 32.500 0.077 0.000 0.935 273 K HN 0.420 nan 8.250 nan 0.000 0.564 274 A N 1.527 124.364 122.820 0.028 0.000 2.304 274 A HA 0.417 4.759 4.320 0.036 0.000 0.301 274 A C -0.435 177.158 177.584 0.016 0.000 1.132 274 A CA -0.162 51.891 52.037 0.027 0.000 0.819 274 A CB 0.838 19.864 19.000 0.042 0.000 1.094 274 A HN 0.073 nan 8.150 nan 0.000 0.492 275 Q N 1.006 120.812 119.800 0.011 0.000 2.316 275 Q HA 0.454 4.815 4.340 0.036 0.000 0.264 275 Q C -0.878 175.128 176.000 0.010 0.000 0.987 275 Q CA 0.078 55.884 55.803 0.004 0.000 0.852 275 Q CB 0.960 29.693 28.738 -0.007 0.000 1.287 275 Q HN 0.711 nan 8.270 nan 0.000 0.448 276 D N 1.382 121.789 120.400 0.011 0.000 2.945 276 D HA -0.192 4.470 4.640 0.036 0.000 0.225 276 D C -1.020 175.296 176.300 0.027 0.000 1.158 276 D CA 1.463 55.473 54.000 0.016 0.000 0.805 276 D CB -1.375 39.431 40.800 0.010 0.000 1.098 276 D HN 0.695 nan 8.370 nan 0.000 0.426 277 A N -1.361 121.478 122.820 0.033 0.000 2.544 277 A HA 0.545 4.887 4.320 0.036 0.000 0.291 277 A C 0.256 177.871 177.584 0.052 0.000 1.055 277 A CA -0.556 51.509 52.037 0.048 0.000 0.651 277 A CB 0.915 19.946 19.000 0.052 0.000 1.296 277 A HN -0.095 nan 8.150 nan 0.000 0.431 278 K N -0.397 120.047 120.400 0.073 0.000 2.308 278 K HA 0.525 4.867 4.320 0.036 0.000 0.197 278 K C 0.398 177.044 176.600 0.077 0.000 1.049 278 K CA 1.184 57.510 56.287 0.064 0.000 0.991 278 K CB 0.796 33.330 32.500 0.058 0.000 0.836 278 K HN 1.066 nan 8.250 nan 0.000 0.500 279 A N 1.057 123.950 122.820 0.122 0.000 2.594 279 A HA 0.629 4.971 4.320 0.036 0.000 0.296 279 A C -1.638 176.027 177.584 0.135 0.000 1.061 279 A CA -0.734 51.382 52.037 0.133 0.000 0.689 279 A CB 1.112 20.205 19.000 0.154 0.000 1.280 279 A HN 0.090 nan 8.150 nan 0.000 0.406 280 I N 1.684 122.317 120.570 0.104 0.000 2.534 280 I HA 0.529 4.720 4.170 0.036 0.000 0.288 280 I C -0.453 175.696 176.117 0.055 0.000 1.077 280 I CA -0.204 61.139 61.300 0.072 0.000 1.051 280 I CB 2.201 40.248 38.000 0.079 0.000 1.234 280 I HN 0.773 nan 8.210 nan 0.000 0.425 281 M N 7.373 126.974 119.600 0.002 0.000 2.190 281 M HA 0.661 5.163 4.480 0.036 0.000 0.312 281 M C -1.994 174.204 176.300 -0.169 0.000 0.990 281 M CA -0.562 54.701 55.300 -0.061 0.000 0.927 281 M CB 1.667 34.253 32.600 -0.024 0.000 1.571 281 M HN 0.359 nan 8.290 nan 0.000 0.427 282 V N 5.178 124.839 119.914 -0.422 0.000 2.443 282 V HA 0.455 4.597 4.120 0.036 0.000 0.293 282 V C -0.832 174.710 176.094 -0.920 0.000 1.021 282 V CA -0.703 61.201 62.300 -0.660 0.000 0.848 282 V CB 1.737 33.004 31.823 -0.927 0.000 0.998 282 V HN 0.945 nan 8.190 nan 0.000 0.424 283 N N 2.733 121.074 118.700 -0.598 0.000 2.284 283 N HA 0.719 5.481 4.740 0.036 0.000 0.300 283 N C -0.111 175.089 175.510 -0.517 0.000 1.047 283 N CA -0.403 52.340 53.050 -0.512 0.000 0.821 283 N CB 2.055 40.415 38.487 -0.212 0.000 1.337 283 N HN 0.865 nan 8.380 nan 0.000 0.482 284 G N 3.106 111.609 108.800 -0.495 0.000 4.332 284 G HA2 0.262 4.244 3.960 0.036 0.000 0.321 284 G HA3 0.262 4.244 3.960 0.036 0.000 0.321 284 G C -2.824 171.869 174.900 -0.345 0.000 1.439 284 G CA -0.859 43.994 45.100 -0.411 0.000 0.900 284 G HN 0.399 nan 8.290 nan 0.000 0.515 285 P HA 0.072 nan 4.420 nan 0.000 0.267 285 P C -0.548 176.329 177.300 -0.706 0.000 1.209 285 P CA 0.369 63.177 63.100 -0.486 0.000 0.763 285 P CB 1.240 32.730 31.700 -0.351 0.000 0.816 286 Q N 2.790 122.158 119.800 -0.720 0.000 2.466 286 Q HA 0.307 4.668 4.340 0.036 0.000 0.242 286 Q C -0.365 175.203 176.000 -0.721 0.000 1.046 286 Q CA -0.305 55.136 55.803 -0.604 0.000 0.841 286 Q CB 0.534 29.142 28.738 -0.218 0.000 1.193 286 Q HN 0.457 nan 8.270 nan 0.000 0.508 287 F N 0.535 120.170 119.950 -0.525 0.000 2.678 287 F HA 0.360 4.919 4.527 0.055 0.000 0.305 287 F C 1.227 176.755 175.800 -0.452 0.000 1.090 287 F CA 0.153 57.804 58.000 -0.582 0.000 1.272 287 F CB 0.924 39.175 39.000 -1.247 0.000 1.060 287 F HN 0.681 nan 8.300 nan 0.000 0.576 288 G N -0.496 107.955 108.800 -0.581 0.000 2.603 288 G HA2 -0.157 3.825 3.960 0.036 0.000 0.686 288 G HA3 -0.157 3.825 3.960 0.036 0.000 0.686 288 G C -1.263 172.975 174.900 -1.102 0.000 1.286 288 G CA -1.239 43.456 45.100 -0.674 0.000 0.871 288 G HN 0.077 nan 8.290 nan 0.000 0.568 289 W N 0.111 120.917 121.300 -0.824 0.000 2.532 289 W HA 0.648 5.367 4.660 0.099 0.000 0.321 289 W C -0.892 175.014 176.519 -1.022 0.000 1.037 289 W CA -0.675 56.160 57.345 -0.850 0.000 1.220 289 W CB 1.755 30.607 29.460 -1.014 0.000 1.361 289 W HN 0.532 nan 8.180 nan 0.000 0.468 290 Y N 0.753 121.203 120.300 0.249 0.000 2.576 290 Y HA 0.671 5.228 4.550 0.012 0.000 0.346 290 Y C -0.043 176.023 175.900 0.277 0.000 1.018 290 Y CA -1.457 56.794 58.100 0.253 0.000 1.050 290 Y CB 1.715 40.299 38.460 0.207 0.000 1.280 290 Y HN 0.366 nan 8.280 nan 0.000 0.474 291 A N 3.022 126.040 122.820 0.329 0.000 2.335 291 A HA 0.728 5.070 4.320 0.036 0.000 0.304 291 A C -2.912 174.747 177.584 0.125 0.000 1.118 291 A CA -1.937 50.185 52.037 0.142 0.000 0.757 291 A CB 0.951 19.991 19.000 0.068 0.000 1.188 291 A HN 0.393 nan 8.150 nan 0.000 0.460 292 P HA 0.334 nan 4.420 nan 0.000 0.275 292 P C 0.285 177.621 177.300 0.059 0.000 1.266 292 P CA -0.054 63.044 63.100 -0.003 0.000 0.793 292 P CB 0.615 32.313 31.700 -0.003 0.000 1.074 293 A N 0.575 123.412 122.820 0.029 0.000 2.587 293 A HA -0.138 4.204 4.320 0.036 0.000 0.235 293 A C 1.120 178.722 177.584 0.031 0.000 1.044 293 A CA 0.141 52.224 52.037 0.076 0.000 0.754 293 A CB -1.032 17.983 19.000 0.025 0.000 0.968 293 A HN 0.679 nan 8.150 nan 0.000 0.509 294 Y N 2.671 122.962 120.300 -0.016 0.000 2.224 294 Y HA -0.094 4.500 4.550 0.073 0.000 0.289 294 Y C 1.786 177.473 175.900 -0.356 0.000 1.146 294 Y CA 2.203 60.167 58.100 -0.225 0.000 1.182 294 Y CB -0.052 38.367 38.460 -0.067 0.000 0.983 294 Y HN 0.788 nan 8.280 nan 0.000 0.524 295 T N -2.584 111.939 114.554 -0.051 0.000 2.948 295 T HA 0.326 4.697 4.350 0.036 0.000 0.285 295 T C -1.531 173.166 174.700 -0.006 0.000 1.019 295 T CA -0.606 61.456 62.100 -0.063 0.000 1.013 295 T CB 1.759 70.704 68.868 0.128 0.000 1.117 295 T HN 0.119 nan 8.240 nan 0.000 0.533 296 Y N 0.087 120.311 120.300 -0.126 0.000 2.326 296 Y HA 0.564 5.133 4.550 0.032 0.000 0.329 296 Y C 0.232 176.102 175.900 -0.049 0.000 0.973 296 Y CA -0.747 57.292 58.100 -0.101 0.000 1.162 296 Y CB 1.272 39.646 38.460 -0.143 0.000 1.147 296 Y HN 1.130 nan 8.280 nan 0.000 0.456 297 G N 5.489 113.977 108.800 -0.521 0.000 2.380 297 G HA2 0.455 4.436 3.960 0.036 0.000 0.262 297 G HA3 0.455 4.436 3.960 0.036 0.000 0.262 297 G C -1.463 173.196 174.900 -0.401 0.000 1.243 297 G CA -0.093 44.795 45.100 -0.354 0.000 0.865 297 G HN 0.653 nan 8.290 nan 0.000 0.513 298 I N 1.037 121.525 120.570 -0.137 0.000 2.785 298 I HA 0.660 4.852 4.170 0.036 0.000 0.293 298 I C -0.193 175.906 176.117 -0.029 0.000 1.446 298 I CA -0.452 60.826 61.300 -0.036 0.000 1.028 298 I CB 2.101 40.172 38.000 0.118 0.000 1.349 298 I HN 0.722 nan 8.210 nan 0.000 0.438 299 G N 7.103 115.890 108.800 -0.022 0.000 2.513 299 G HA2 0.717 4.699 3.960 0.036 0.000 0.317 299 G HA3 0.717 4.699 3.960 0.036 0.000 0.317 299 G C -1.783 172.965 174.900 -0.254 0.000 1.277 299 G CA -0.620 44.428 45.100 -0.087 0.000 0.955 299 G HN 0.607 nan 8.290 nan 0.000 0.484 300 L N 2.789 123.698 121.223 -0.524 0.000 2.409 300 L HA 0.503 4.864 4.340 0.036 0.000 0.272 300 L C -0.990 175.542 176.870 -0.563 0.000 0.980 300 L CA -0.964 53.636 54.840 -0.399 0.000 0.826 300 L CB 2.305 44.220 42.059 -0.240 0.000 1.268 300 L HN 0.485 nan 8.230 nan 0.000 0.407 301 H N 2.787 121.915 119.070 0.097 0.000 3.092 301 H HA 0.684 5.262 4.556 0.038 0.000 0.308 301 H C 0.027 175.421 175.328 0.111 0.000 1.047 301 H CA -0.519 55.596 56.048 0.112 0.000 1.466 301 H CB 2.070 31.878 29.762 0.077 0.000 1.597 301 H HN 0.847 nan 8.280 nan 0.000 0.512 302 G N 0.465 109.397 108.800 0.220 0.000 2.339 302 G HA2 0.364 4.346 3.960 0.036 0.000 0.381 302 G HA3 0.364 4.346 3.960 0.036 0.000 0.381 302 G C -0.157 174.866 174.900 0.205 0.000 1.400 302 G CA -0.316 44.888 45.100 0.173 0.000 1.002 302 G HN 1.037 nan 8.290 nan 0.000 0.633 303 A N -1.268 121.639 122.820 0.145 0.000 2.783 303 A HA 0.375 4.717 4.320 0.036 0.000 0.292 303 A C 2.497 180.119 177.584 0.062 0.000 1.495 303 A CA 2.146 54.265 52.037 0.137 0.000 0.787 303 A CB -1.543 17.579 19.000 0.204 0.000 1.017 303 A HN 3.268 nan 8.150 nan 0.000 0.516 304 G N -4.052 104.747 108.800 -0.001 0.000 2.176 304 G HA2 -0.264 3.718 3.960 0.036 0.000 0.253 304 G HA3 -0.264 3.718 3.960 0.036 0.000 0.253 304 G C -0.044 174.719 174.900 -0.228 0.000 0.979 304 G CA 0.759 45.776 45.100 -0.138 0.000 0.641 304 G HN 1.503 nan 8.290 nan 0.000 0.530 305 Y N 0.264 120.607 120.300 0.072 0.000 2.387 305 Y HA 0.623 5.195 4.550 0.036 0.000 0.336 305 Y C 0.080 176.030 175.900 0.084 0.000 1.067 305 Y CA -0.882 57.261 58.100 0.071 0.000 1.114 305 Y CB 2.048 40.530 38.460 0.037 0.000 1.208 305 Y HN 0.057 nan 8.280 nan 0.000 0.458 306 D N 2.170 122.730 120.400 0.267 0.000 2.411 306 D HA 0.402 5.064 4.640 0.036 0.000 0.239 306 D C -1.694 174.721 176.300 0.191 0.000 1.307 306 D CA -0.198 53.950 54.000 0.246 0.000 0.930 306 D CB 0.479 41.433 40.800 0.256 0.000 1.395 306 D HN 0.362 nan 8.370 nan 0.000 0.536 307 V N -0.304 119.628 119.914 0.031 0.000 3.130 307 V HA 0.959 5.101 4.120 0.036 0.000 0.310 307 V C -0.641 175.384 176.094 -0.115 0.000 1.158 307 V CA -0.534 61.784 62.300 0.031 0.000 1.029 307 V CB 1.999 33.953 31.823 0.218 0.000 1.057 307 V HN 0.279 nan 8.190 nan 0.000 0.436 308 T N 0.518 114.958 114.554 -0.189 0.000 2.923 308 T HA 0.892 5.264 4.350 0.036 0.000 0.311 308 T C -0.205 174.377 174.700 -0.197 0.000 1.183 308 T CA 0.643 62.629 62.100 -0.189 0.000 1.020 308 T CB 1.138 69.880 68.868 -0.211 0.000 1.165 308 T HN 2.411 nan 8.240 nan 0.000 0.482 309 G N 3.101 111.842 108.800 -0.098 0.000 2.398 309 G HA2 0.375 4.357 3.960 0.036 0.000 0.251 309 G HA3 0.375 4.357 3.960 0.036 0.000 0.251 309 G C -1.856 173.057 174.900 0.023 0.000 1.277 309 G CA -0.084 44.992 45.100 -0.039 0.000 0.927 309 G HN 1.255 nan 8.290 nan 0.000 0.477 310 N N -1.777 117.001 118.700 0.131 0.000 2.494 310 N HA 0.744 5.506 4.740 0.036 0.000 0.270 310 N C -1.058 174.607 175.510 0.257 0.000 1.285 310 N CA -0.096 53.040 53.050 0.143 0.000 0.812 310 N CB 2.518 41.066 38.487 0.102 0.000 1.557 310 N HN 0.770 nan 8.380 nan 0.000 0.487 311 T N -0.179 114.467 114.554 0.153 0.000 2.932 311 T HA 0.527 4.899 4.350 0.036 0.000 0.318 311 T C -3.105 171.483 174.700 -0.185 0.000 1.265 311 T CA -1.362 60.748 62.100 0.017 0.000 1.036 311 T CB 1.341 70.170 68.868 -0.065 0.000 1.209 311 T HN 0.453 nan 8.240 nan 0.000 0.484 312 P HA 0.310 nan 4.420 nan 0.000 0.268 312 P C 0.028 176.674 177.300 -1.090 0.000 1.204 312 P CA 0.244 62.896 63.100 -0.747 0.000 0.768 312 P CB -0.264 31.069 31.700 -0.611 0.000 0.842 313 F N 1.094 120.518 119.950 -0.876 0.000 3.093 313 F HA -0.283 4.249 4.527 0.009 0.000 0.283 313 F C 1.258 176.735 175.800 -0.539 0.000 0.848 313 F CA 0.937 58.544 58.000 -0.655 0.000 1.059 313 F CB -2.514 36.155 39.000 -0.552 0.000 1.191 313 F HN 0.567 nan 8.300 nan 0.000 0.514 314 A N -2.235 120.360 122.820 -0.375 0.000 2.687 314 A HA -0.242 4.100 4.320 0.036 0.000 0.299 314 A C 0.476 177.957 177.584 -0.171 0.000 1.497 314 A CA 0.935 52.801 52.037 -0.285 0.000 0.751 314 A CB -2.337 16.325 19.000 -0.563 0.000 1.048 314 A HN 0.544 nan 8.150 nan 0.000 0.464 315 Y N -1.571 118.664 120.300 -0.108 0.000 2.652 315 Y HA 0.229 4.787 4.550 0.013 0.000 0.344 315 Y C -0.371 175.448 175.900 -0.135 0.000 1.254 315 Y CA -0.843 57.172 58.100 -0.142 0.000 1.480 315 Y CB -0.483 37.846 38.460 -0.218 0.000 1.345 315 Y HN 0.193 nan 8.280 nan 0.000 0.617 316 P HA -0.113 nan 4.420 nan 0.000 0.216 316 P C 0.338 177.600 177.300 -0.063 0.000 1.153 316 P CA 1.845 64.917 63.100 -0.047 0.000 0.858 316 P CB 0.155 31.813 31.700 -0.071 0.000 0.789 317 G N -0.194 108.590 108.800 -0.026 0.000 2.325 317 G HA2 0.429 4.410 3.960 0.036 0.000 0.298 317 G HA3 0.429 4.410 3.960 0.036 0.000 0.298 317 G C -0.867 174.021 174.900 -0.019 0.000 1.134 317 G CA -0.320 44.771 45.100 -0.015 0.000 0.876 317 G HN -0.053 nan 8.290 nan 0.000 0.452 318 L N 2.953 124.210 121.223 0.057 0.000 2.361 318 L HA 0.101 4.462 4.340 0.036 0.000 0.278 318 L C 1.536 178.506 176.870 0.165 0.000 1.113 318 L CA 0.157 55.078 54.840 0.135 0.000 0.849 318 L CB 1.510 43.756 42.059 0.312 0.000 1.155 318 L HN 0.355 nan 8.230 nan 0.000 0.452 319 V N 3.304 123.109 119.914 -0.182 0.000 2.719 319 V HA -0.060 4.082 4.120 0.036 0.000 0.252 319 V C 0.144 176.040 176.094 -0.330 0.000 1.065 319 V CA 1.077 63.134 62.300 -0.406 0.000 1.086 319 V CB -0.572 30.669 31.823 -0.969 0.000 0.700 319 V HN 0.465 nan 8.190 nan 0.000 0.467 320 F N -0.087 120.080 119.950 0.360 0.000 2.496 320 F HA 0.795 5.321 4.527 -0.003 0.000 0.341 320 F C 0.482 176.270 175.800 -0.020 0.000 1.134 320 F CA -0.538 57.562 58.000 0.166 0.000 0.968 320 F CB 1.436 40.505 39.000 0.116 0.000 1.205 320 F HN 0.034 nan 8.300 nan 0.000 0.436 321 G N 1.693 110.281 108.800 -0.354 0.000 2.340 321 G HA2 0.526 4.507 3.960 0.036 0.000 0.299 321 G HA3 0.526 4.507 3.960 0.036 0.000 0.299 321 G C -2.193 171.925 174.900 -1.303 0.000 1.291 321 G CA -0.705 44.051 45.100 -0.572 0.000 0.841 321 G HN 0.938 nan 8.290 nan 0.000 0.500 322 H N -2.129 116.334 119.070 -1.012 0.000 2.981 322 H HA 0.686 5.263 4.556 0.035 0.000 0.327 322 H C -0.227 174.960 175.328 -0.234 0.000 1.342 322 H CA -0.420 55.103 56.048 -0.876 0.000 1.123 322 H CB 1.365 30.873 29.762 -0.423 0.000 1.851 322 H HN 0.564 nan 8.280 nan 0.000 0.531 323 N N -0.183 118.644 118.700 0.211 0.000 2.238 323 N HA 0.247 5.009 4.740 0.036 0.000 0.235 323 N C 1.118 176.849 175.510 0.369 0.000 1.209 323 N CA 0.022 53.264 53.050 0.320 0.000 0.879 323 N CB 0.970 39.742 38.487 0.476 0.000 1.136 323 N HN 1.275 nan 8.380 nan 0.000 0.517 324 G N -0.823 108.342 108.800 0.608 0.000 2.253 324 G HA2 -0.327 3.655 3.960 0.036 0.000 0.251 324 G HA3 -0.327 3.655 3.960 0.036 0.000 0.251 324 G C 0.566 175.687 174.900 0.369 0.000 0.998 324 G CA 0.588 45.947 45.100 0.432 0.000 0.621 324 G HN 0.279 nan 8.290 nan 0.000 0.524 325 V N 0.733 120.832 119.914 0.308 0.000 2.996 325 V HA 0.480 4.622 4.120 0.036 0.000 0.235 325 V C 1.182 177.187 176.094 -0.149 0.000 1.205 325 V CA 1.550 63.913 62.300 0.105 0.000 1.225 325 V CB 0.211 32.102 31.823 0.112 0.000 0.995 325 V HN 0.811 nan 8.190 nan 0.000 0.484 326 I N -0.930 119.670 120.570 0.050 0.000 3.002 326 I HA 0.876 5.068 4.170 0.036 0.000 0.310 326 I C -0.493 175.741 176.117 0.195 0.000 1.087 326 I CA -0.456 60.763 61.300 -0.136 0.000 1.017 326 I CB 2.434 40.343 38.000 -0.151 0.000 1.226 326 I HN 0.158 nan 8.210 nan 0.000 0.443 327 S N 1.859 117.585 115.700 0.045 0.000 2.599 327 S HA 0.854 5.346 4.470 0.036 0.000 0.287 327 S C -1.459 173.138 174.600 -0.005 0.000 1.105 327 S CA -0.619 57.537 58.200 -0.073 0.000 0.899 327 S CB 1.389 64.587 63.200 -0.003 0.000 1.100 327 S HN 1.021 nan 8.310 nan 0.000 0.482 328 W N -0.326 121.041 121.300 0.111 0.000 3.062 328 W HA 0.918 5.593 4.660 0.026 0.000 0.336 328 W C -0.328 176.333 176.519 0.237 0.000 1.224 328 W CA -0.725 56.711 57.345 0.151 0.000 1.159 328 W CB 0.845 30.418 29.460 0.187 0.000 1.454 328 W HN 1.075 nan 8.180 nan 0.000 0.569 329 G N 0.035 109.187 108.800 0.587 0.000 2.600 329 G HA2 0.649 4.631 3.960 0.036 0.000 0.293 329 G HA3 0.649 4.631 3.960 0.036 0.000 0.293 329 G C -1.781 173.555 174.900 0.727 0.000 1.408 329 G CA -1.022 44.438 45.100 0.601 0.000 0.782 329 G HN 0.643 nan 8.290 nan 0.000 0.482 330 S N -1.263 114.906 115.700 0.783 0.000 2.579 330 S HA 0.886 5.377 4.470 0.036 0.000 0.272 330 S C -0.631 174.435 174.600 0.778 0.000 1.141 330 S CA -0.257 58.450 58.200 0.844 0.000 0.843 330 S CB 2.056 65.734 63.200 0.797 0.000 1.122 330 S HN 1.458 nan 8.310 nan 0.000 0.468 331 T N -1.213 113.810 114.554 0.781 0.000 2.916 331 T HA 0.796 5.167 4.350 0.036 0.000 0.305 331 T C -0.380 174.619 174.700 0.498 0.000 1.119 331 T CA -0.769 61.671 62.100 0.568 0.000 1.008 331 T CB 1.396 70.590 68.868 0.543 0.000 1.129 331 T HN 0.875 nan 8.240 nan 0.000 0.480 332 A N 1.287 124.331 122.820 0.374 0.000 2.546 332 A HA 0.520 4.861 4.320 0.036 0.000 0.243 332 A C 1.530 179.302 177.584 0.314 0.000 1.063 332 A CA 0.247 52.394 52.037 0.183 0.000 0.757 332 A CB -0.509 18.443 19.000 -0.079 0.000 0.991 332 A HN 1.340 nan 8.150 nan 0.000 0.503 333 G N 1.048 109.974 108.800 0.209 0.000 2.396 333 G HA2 0.163 4.145 3.960 0.036 0.000 0.214 333 G HA3 0.163 4.145 3.960 0.036 0.000 0.214 333 G C 0.457 175.817 174.900 0.766 0.000 1.166 333 G CA 0.554 45.942 45.100 0.479 0.000 0.793 333 G HN 0.924 nan 8.290 nan 0.000 0.533 334 F N 0.151 120.332 119.950 0.386 0.000 3.090 334 F HA -0.165 4.368 4.527 0.011 0.000 0.282 334 F C 1.498 177.369 175.800 0.118 0.000 0.923 334 F CA -0.108 57.947 58.000 0.093 0.000 0.977 334 F CB -1.619 37.279 39.000 -0.169 0.000 0.954 334 F HN 0.332 nan 8.300 nan 0.000 0.695 335 G N -0.286 108.852 108.800 0.564 0.000 2.580 335 G HA2 0.385 4.366 3.960 0.036 0.000 0.278 335 G HA3 0.385 4.366 3.960 0.036 0.000 0.278 335 G C -0.727 174.345 174.900 0.287 0.000 1.212 335 G CA -0.295 45.140 45.100 0.557 0.000 0.939 335 G HN 0.169 nan 8.290 nan 0.000 0.513 336 D N -0.071 120.431 120.400 0.170 0.000 2.456 336 D HA 0.180 4.842 4.640 0.036 0.000 0.219 336 D C 0.085 176.527 176.300 0.235 0.000 1.126 336 D CA -0.604 53.468 54.000 0.120 0.000 0.890 336 D CB 0.887 41.684 40.800 -0.004 0.000 1.025 336 D HN 0.306 nan 8.370 nan 0.000 0.511 337 D N 1.865 122.416 120.400 0.253 0.000 2.440 337 D HA 0.062 4.723 4.640 0.036 0.000 0.216 337 D C -0.181 176.218 176.300 0.165 0.000 1.150 337 D CA -0.237 53.862 54.000 0.166 0.000 0.832 337 D CB 0.232 41.089 40.800 0.095 0.000 0.992 337 D HN 0.043 nan 8.370 nan 0.000 0.502 338 V N 0.926 120.965 119.914 0.208 0.000 2.525 338 V HA 0.376 4.518 4.120 0.036 0.000 0.299 338 V C -1.017 175.242 176.094 0.275 0.000 1.034 338 V CA -0.766 61.678 62.300 0.239 0.000 0.863 338 V CB 2.081 34.008 31.823 0.173 0.000 0.999 338 V HN -0.032 nan 8.190 nan 0.000 0.423 339 D N 3.748 124.382 120.400 0.391 0.000 2.433 339 D HA 0.585 5.247 4.640 0.036 0.000 0.236 339 D C -0.794 175.559 176.300 0.088 0.000 1.026 339 D CA -0.399 53.750 54.000 0.248 0.000 0.884 339 D CB 2.573 43.606 40.800 0.389 0.000 1.384 339 D HN 0.181 nan 8.370 nan 0.000 0.477 340 I N 1.365 121.913 120.570 -0.037 0.000 2.354 340 I HA 0.327 4.519 4.170 0.036 0.000 0.292 340 I C -0.364 175.619 176.117 -0.224 0.000 0.989 340 I CA -0.545 60.746 61.300 -0.015 0.000 1.188 340 I CB 0.294 38.326 38.000 0.053 0.000 1.342 340 I HN 0.166 nan 8.210 nan 0.000 0.457 341 F N 4.108 123.977 119.950 -0.135 0.000 2.404 341 F HA 0.523 5.071 4.527 0.035 0.000 0.354 341 F C 0.784 176.470 175.800 -0.191 0.000 1.122 341 F CA -0.630 57.196 58.000 -0.291 0.000 1.080 341 F CB 1.580 40.140 39.000 -0.733 0.000 1.131 341 F HN 0.541 nan 8.300 nan 0.000 0.471 342 A N 4.269 127.051 122.820 -0.063 0.000 2.527 342 A HA 0.322 4.664 4.320 0.036 0.000 0.313 342 A C 0.006 177.500 177.584 -0.150 0.000 1.410 342 A CA -0.637 51.271 52.037 -0.216 0.000 1.060 342 A CB -0.389 18.513 19.000 -0.163 0.000 1.137 342 A HN 0.577 nan 8.150 nan 0.000 0.542 343 E N 1.352 121.450 120.200 -0.171 0.000 2.313 343 E HA 0.178 4.550 4.350 0.036 0.000 0.276 343 E C 0.023 176.613 176.600 -0.016 0.000 1.031 343 E CA -0.439 55.932 56.400 -0.049 0.000 0.857 343 E CB 1.100 30.747 29.700 -0.089 0.000 1.040 343 E HN 0.549 nan 8.360 nan 0.000 0.408 344 R N 3.197 123.748 120.500 0.086 0.000 2.234 344 R HA 0.293 4.655 4.340 0.036 0.000 0.324 344 R C -0.713 175.747 176.300 0.268 0.000 1.054 344 R CA -0.119 56.053 56.100 0.119 0.000 0.912 344 R CB -0.132 30.223 30.300 0.092 0.000 1.030 344 R HN 0.451 nan 8.270 nan 0.000 0.455 345 L N 1.681 123.052 121.223 0.246 0.000 2.376 345 L HA 0.617 4.979 4.340 0.036 0.000 0.267 345 L C 0.035 177.074 176.870 0.282 0.000 1.035 345 L CA -1.079 53.940 54.840 0.299 0.000 0.800 345 L CB 1.721 43.845 42.059 0.109 0.000 1.290 345 L HN 0.649 nan 8.230 nan 0.000 0.462 346 S N -1.084 114.650 115.700 0.056 0.000 2.575 346 S HA 0.551 5.042 4.470 0.036 0.000 0.278 346 S C 0.365 174.853 174.600 -0.187 0.000 1.139 346 S CA -0.072 58.001 58.200 -0.211 0.000 0.954 346 S CB 1.845 64.518 63.200 -0.878 0.000 1.054 346 S HN 0.679 nan 8.310 nan 0.000 0.483 347 A N 3.271 126.007 122.820 -0.140 0.000 2.070 347 A HA 0.016 4.358 4.320 0.036 0.000 0.220 347 A C 1.565 179.055 177.584 -0.156 0.000 1.159 347 A CA 1.170 53.139 52.037 -0.114 0.000 0.656 347 A CB -0.305 18.647 19.000 -0.080 0.000 0.800 347 A HN 0.826 nan 8.150 nan 0.000 0.453 348 E N -0.178 119.874 120.200 -0.247 0.000 2.442 348 E HA 0.038 4.410 4.350 0.036 0.000 0.195 348 E C -0.142 176.263 176.600 -0.325 0.000 1.030 348 E CA 0.443 56.683 56.400 -0.266 0.000 0.869 348 E CB 0.209 29.723 29.700 -0.310 0.000 0.857 348 E HN 0.332 nan 8.360 nan 0.000 0.505 349 K N 1.331 121.508 120.400 -0.372 0.000 3.029 349 K HA 0.290 4.632 4.320 0.036 0.000 0.169 349 K C -2.749 173.841 176.600 -0.017 0.000 1.090 349 K CA -1.950 54.128 56.287 -0.348 0.000 0.883 349 K CB 1.539 33.640 32.500 -0.665 0.000 1.080 349 K HN -0.068 nan 8.250 nan 0.000 0.613 350 P HA -0.004 nan 4.420 nan 0.000 0.261 350 P C 0.850 178.268 177.300 0.197 0.000 1.183 350 P CA 0.906 64.045 63.100 0.065 0.000 0.761 350 P CB 0.484 32.205 31.700 0.035 0.000 0.785 351 G N 1.076 109.905 108.800 0.047 0.000 2.136 351 G HA2 -0.235 3.747 3.960 0.036 0.000 0.242 351 G HA3 -0.235 3.747 3.960 0.036 0.000 0.242 351 G C -0.467 174.479 174.900 0.077 0.000 0.989 351 G CA -0.226 44.877 45.100 0.005 0.000 0.682 351 G HN 0.443 nan 8.290 nan 0.000 0.522 352 Y N -0.779 119.617 120.300 0.158 0.000 2.598 352 Y HA 0.740 5.312 4.550 0.037 0.000 0.340 352 Y C 0.173 176.348 175.900 0.459 0.000 1.038 352 Y CA -1.360 56.908 58.100 0.280 0.000 1.100 352 Y CB 1.637 40.250 38.460 0.255 0.000 1.281 352 Y HN 0.454 nan 8.280 nan 0.000 0.488 353 Y N -0.479 120.102 120.300 0.469 0.000 2.562 353 Y HA 0.675 5.248 4.550 0.038 0.000 0.345 353 Y C -1.857 174.064 175.900 0.036 0.000 1.045 353 Y CA -1.920 56.369 58.100 0.315 0.000 1.028 353 Y CB 0.688 39.225 38.460 0.128 0.000 1.297 353 Y HN 0.474 nan 8.280 nan 0.000 0.463 354 L N 4.373 125.389 121.223 -0.346 0.000 2.319 354 L HA 0.440 4.802 4.340 0.036 0.000 0.280 354 L C -0.870 175.872 176.870 -0.212 0.000 1.099 354 L CA 0.328 54.691 54.840 -0.795 0.000 0.828 354 L CB -0.119 41.352 42.059 -0.980 0.000 1.150 354 L HN 0.897 nan 8.230 nan 0.000 0.442 355 H N 5.545 124.386 119.070 -0.382 0.000 3.083 355 H HA 0.210 4.788 4.556 0.037 0.000 0.339 355 H C -0.413 174.800 175.328 -0.191 0.000 1.020 355 H CA -0.352 55.587 56.048 -0.182 0.000 1.360 355 H CB 0.800 30.484 29.762 -0.130 0.000 1.811 355 H HN 0.850 nan 8.280 nan 0.000 0.493 356 N N 3.229 121.588 118.700 -0.568 0.000 2.725 356 N HA -0.237 4.525 4.740 0.036 0.000 0.251 356 N C 0.936 176.284 175.510 -0.271 0.000 1.031 356 N CA 0.728 53.520 53.050 -0.429 0.000 0.720 356 N CB -0.787 37.394 38.487 -0.510 0.000 0.930 356 N HN 1.040 nan 8.380 nan 0.000 0.543 357 G N -0.892 107.757 108.800 -0.253 0.000 2.184 357 G HA2 -0.364 3.618 3.960 0.036 0.000 0.264 357 G HA3 -0.364 3.618 3.960 0.036 0.000 0.264 357 G C 0.008 174.766 174.900 -0.238 0.000 0.975 357 G CA 1.143 46.116 45.100 -0.212 0.000 0.642 357 G HN 0.497 nan 8.290 nan 0.000 0.536 358 K N -1.298 118.929 120.400 -0.290 0.000 2.340 358 K HA 0.492 4.834 4.320 0.036 0.000 0.244 358 K C -0.998 175.352 176.600 -0.416 0.000 0.973 358 K CA -1.055 55.084 56.287 -0.247 0.000 0.828 358 K CB 1.430 33.862 32.500 -0.114 0.000 1.226 358 K HN 0.094 nan 8.250 nan 0.000 0.437 359 W N 1.928 123.202 121.300 -0.044 0.000 2.416 359 W HA 0.260 4.941 4.660 0.036 0.000 0.318 359 W C -0.353 176.208 176.519 0.071 0.000 1.150 359 W CA -0.561 56.775 57.345 -0.015 0.000 1.392 359 W CB 0.713 30.131 29.460 -0.071 0.000 1.311 359 W HN 0.042 nan 8.180 nan 0.000 0.436 360 V N 4.385 124.293 119.914 -0.009 0.000 2.439 360 V HA 0.208 4.350 4.120 0.036 0.000 0.282 360 V C 0.381 176.354 176.094 -0.201 0.000 1.039 360 V CA -1.577 60.607 62.300 -0.192 0.000 0.913 360 V CB 1.352 32.815 31.823 -0.600 0.000 0.983 360 V HN 0.297 nan 8.190 nan 0.000 0.460 361 K N 4.765 125.032 120.400 -0.222 0.000 2.383 361 K HA 0.342 4.684 4.320 0.036 0.000 0.286 361 K C 0.034 176.574 176.600 -0.100 0.000 1.051 361 K CA -0.248 55.711 56.287 -0.546 0.000 0.974 361 K CB 0.351 32.559 32.500 -0.487 0.000 0.968 361 K HN 0.615 nan 8.250 nan 0.000 0.475 362 M N 4.118 123.754 119.600 0.059 0.000 2.250 362 M HA 0.044 4.546 4.480 0.036 0.000 0.325 362 M C 0.119 176.499 176.300 0.134 0.000 1.084 362 M CA 0.179 55.627 55.300 0.246 0.000 1.161 362 M CB 0.383 33.200 32.600 0.361 0.000 1.481 362 M HN 0.375 nan 8.290 nan 0.000 0.449 363 L N 1.670 122.951 121.223 0.096 0.000 2.395 363 L HA 0.448 4.810 4.340 0.036 0.000 0.269 363 L C 0.226 177.070 176.870 -0.043 0.000 1.133 363 L CA -0.308 54.534 54.840 0.003 0.000 0.812 363 L CB 1.075 43.119 42.059 -0.026 0.000 1.125 363 L HN 0.857 nan 8.230 nan 0.000 0.452 364 S N 2.111 117.688 115.700 -0.205 0.000 2.579 364 S HA 0.825 5.317 4.470 0.036 0.000 0.272 364 S C -0.986 173.377 174.600 -0.396 0.000 1.141 364 S CA -1.084 56.823 58.200 -0.488 0.000 0.843 364 S CB 2.649 65.198 63.200 -1.085 0.000 1.122 364 S HN 0.788 nan 8.310 nan 0.000 0.468 365 R N 0.304 120.532 120.500 -0.454 0.000 2.707 365 R HA 0.655 5.017 4.340 0.036 0.000 0.272 365 R C -1.684 174.367 176.300 -0.415 0.000 1.011 365 R CA -0.815 55.078 56.100 -0.344 0.000 0.893 365 R CB 1.248 31.398 30.300 -0.249 0.000 1.233 365 R HN 0.523 nan 8.270 nan 0.000 0.464 366 E N 1.988 121.989 120.200 -0.331 0.000 2.174 366 E HA 0.274 4.646 4.350 0.036 0.000 0.282 366 E C -0.756 175.644 176.600 -0.334 0.000 0.992 366 E CA -0.546 55.654 56.400 -0.334 0.000 0.803 366 E CB 1.719 31.289 29.700 -0.217 0.000 1.090 366 E HN 0.422 nan 8.360 nan 0.000 0.396 367 E N 1.369 121.280 120.200 -0.481 0.000 2.248 367 E HA 0.400 4.772 4.350 0.036 0.000 0.267 367 E C -0.852 175.654 176.600 -0.156 0.000 0.877 367 E CA -0.645 55.537 56.400 -0.364 0.000 0.759 367 E CB 2.251 31.633 29.700 -0.530 0.000 1.182 367 E HN 0.186 nan 8.360 nan 0.000 0.418 368 T N 2.966 117.505 114.554 -0.025 0.000 2.786 368 T HA 0.400 4.772 4.350 0.036 0.000 0.283 368 T C 0.143 174.892 174.700 0.082 0.000 0.992 368 T CA -0.624 61.507 62.100 0.052 0.000 0.954 368 T CB 0.511 69.386 68.868 0.013 0.000 0.934 368 T HN 0.181 nan 8.240 nan 0.000 0.440 369 I N 3.856 124.500 120.570 0.124 0.000 2.301 369 I HA 0.220 4.412 4.170 0.036 0.000 0.292 369 I C 0.941 177.085 176.117 0.044 0.000 1.046 369 I CA -0.402 60.949 61.300 0.085 0.000 1.282 369 I CB 0.123 38.170 38.000 0.078 0.000 1.409 369 I HN 0.520 nan 8.210 nan 0.000 0.484 370 T N 6.306 120.875 114.554 0.026 0.000 2.856 370 T HA 0.471 4.843 4.350 0.036 0.000 0.292 370 T C 0.192 174.896 174.700 0.008 0.000 0.980 370 T CA -0.254 61.854 62.100 0.014 0.000 1.091 370 T CB 1.332 70.204 68.868 0.006 0.000 0.936 370 T HN 0.282 nan 8.240 nan 0.000 0.503 371 V N 4.155 124.073 119.914 0.007 0.000 2.483 371 V HA 0.365 4.507 4.120 0.036 0.000 0.297 371 V C 0.092 176.187 176.094 0.002 0.000 1.027 371 V CA -1.218 61.084 62.300 0.003 0.000 0.855 371 V CB 1.649 33.475 31.823 0.005 0.000 0.995 371 V HN 0.669 nan 8.190 nan 0.000 0.424 372 K N 4.968 125.368 120.400 -0.000 0.000 2.453 372 K HA 0.080 4.422 4.320 0.036 0.000 0.280 372 K C 0.792 177.393 176.600 0.002 0.000 1.045 372 K CA 0.813 57.100 56.287 0.000 0.000 1.059 372 K CB -0.345 32.155 32.500 -0.001 0.000 0.901 372 K HN 0.684 nan 8.250 nan 0.000 0.475 373 N N 1.705 120.407 118.700 0.003 0.000 2.735 373 N HA -0.182 4.580 4.740 0.036 0.000 0.248 373 N C -0.256 175.257 175.510 0.004 0.000 1.083 373 N CA 1.426 54.478 53.050 0.004 0.000 0.703 373 N CB -1.412 37.077 38.487 0.004 0.000 1.005 373 N HN 0.742 nan 8.380 nan 0.000 0.550 374 G N -1.052 107.750 108.800 0.005 0.000 2.645 374 G HA2 0.534 4.516 3.960 0.036 0.000 0.292 374 G HA3 0.534 4.516 3.960 0.036 0.000 0.292 374 G C -1.448 173.456 174.900 0.007 0.000 1.415 374 G CA -0.683 44.420 45.100 0.006 0.000 0.785 374 G HN 0.146 nan 8.290 nan 0.000 0.483 375 Q N -0.077 119.729 119.800 0.009 0.000 2.261 375 Q HA 0.618 4.980 4.340 0.036 0.000 0.252 375 Q C 0.439 176.448 176.000 0.016 0.000 0.915 375 Q CA -0.438 55.373 55.803 0.012 0.000 0.915 375 Q CB 1.257 30.002 28.738 0.013 0.000 1.204 375 Q HN 0.848 nan 8.270 nan 0.000 0.421 376 A N 3.584 126.416 122.820 0.018 0.000 2.425 376 A HA 0.205 4.547 4.320 0.036 0.000 0.242 376 A C -0.446 177.161 177.584 0.037 0.000 1.077 376 A CA -0.075 51.978 52.037 0.026 0.000 0.781 376 A CB 0.518 19.533 19.000 0.024 0.000 1.020 376 A HN 0.847 nan 8.150 nan 0.000 0.494 377 E N 0.195 120.428 120.200 0.056 0.000 2.248 377 E HA 0.523 4.895 4.350 0.036 0.000 0.267 377 E C -1.139 175.546 176.600 0.143 0.000 0.877 377 E CA -0.463 55.985 56.400 0.080 0.000 0.759 377 E CB 1.565 31.300 29.700 0.059 0.000 1.182 377 E HN 0.580 nan 8.360 nan 0.000 0.418 378 T N 4.220 118.861 114.554 0.144 0.000 2.823 378 T HA 0.598 4.970 4.350 0.036 0.000 0.279 378 T C -1.018 173.835 174.700 0.255 0.000 0.998 378 T CA -0.488 61.706 62.100 0.157 0.000 0.994 378 T CB 0.371 69.270 68.868 0.052 0.000 0.960 378 T HN 0.426 nan 8.240 nan 0.000 0.448 379 F N -0.713 119.232 119.950 -0.008 0.000 2.715 379 F HA 0.810 5.358 4.527 0.035 0.000 0.318 379 F C -0.922 174.855 175.800 -0.037 0.000 1.141 379 F CA -1.103 56.900 58.000 0.004 0.000 0.950 379 F CB 0.812 39.827 39.000 0.025 0.000 1.374 379 F HN 0.350 nan 8.300 nan 0.000 0.477 380 T N 1.821 116.278 114.554 -0.161 0.000 2.855 380 T HA 0.668 5.040 4.350 0.036 0.000 0.281 380 T C -1.002 173.497 174.700 -0.336 0.000 1.007 380 T CA -0.586 61.267 62.100 -0.412 0.000 1.009 380 T CB 1.745 70.382 68.868 -0.385 0.000 0.983 380 T HN 0.580 nan 8.240 nan 0.000 0.455 381 V N 2.952 122.573 119.914 -0.488 0.000 2.459 381 V HA 0.520 4.662 4.120 0.036 0.000 0.295 381 V C -0.991 174.906 176.094 -0.330 0.000 1.029 381 V CA -0.967 61.211 62.300 -0.204 0.000 0.874 381 V CB 1.151 32.900 31.823 -0.124 0.000 0.985 381 V HN 0.840 nan 8.190 nan 0.000 0.438 382 W N 3.602 124.900 121.300 -0.003 0.000 2.639 382 W HA 0.837 5.518 4.660 0.035 0.000 0.347 382 W C 0.146 176.643 176.519 -0.037 0.000 1.067 382 W CA -0.641 56.691 57.345 -0.021 0.000 1.218 382 W CB 1.466 30.922 29.460 -0.006 0.000 1.393 382 W HN 0.415 nan 8.180 nan 0.000 0.557 383 R N 0.972 121.577 120.500 0.176 0.000 2.626 383 R HA 0.577 4.939 4.340 0.036 0.000 0.274 383 R C -0.542 175.740 176.300 -0.030 0.000 1.031 383 R CA -0.353 55.769 56.100 0.037 0.000 0.898 383 R CB 1.796 32.093 30.300 -0.004 0.000 1.222 383 R HN 0.635 nan 8.270 nan 0.000 0.455 384 T N -1.341 113.115 114.554 -0.165 0.000 2.804 384 T HA 0.247 4.619 4.350 0.036 0.000 0.272 384 T C 1.401 175.936 174.700 -0.275 0.000 0.986 384 T CA -0.168 61.728 62.100 -0.339 0.000 0.999 384 T CB 0.904 69.247 68.868 -0.874 0.000 1.307 384 T HN 0.417 nan 8.240 nan 0.000 0.586 385 V N -0.909 118.800 119.914 -0.342 0.000 2.688 385 V HA -0.079 4.063 4.120 0.036 0.000 0.256 385 V C 1.769 177.494 176.094 -0.615 0.000 1.084 385 V CA 1.659 63.674 62.300 -0.474 0.000 1.103 385 V CB -1.793 29.645 31.823 -0.642 0.000 0.688 385 V HN 0.952 nan 8.190 nan 0.000 0.480 386 H N 0.982 119.770 119.070 -0.469 0.000 2.551 386 H HA 0.593 5.170 4.556 0.036 0.000 0.271 386 H C 1.104 176.233 175.328 -0.332 0.000 0.984 386 H CA 0.509 56.222 56.048 -0.557 0.000 1.164 386 H CB 0.497 29.817 29.762 -0.737 0.000 1.437 386 H HN 0.796 nan 8.280 nan 0.000 0.550 387 G N 0.012 108.718 108.800 -0.158 0.000 2.353 387 G HA2 -0.198 3.784 3.960 0.036 0.000 0.615 387 G HA3 -0.198 3.784 3.960 0.036 0.000 0.615 387 G C -1.386 173.480 174.900 -0.056 0.000 1.280 387 G CA -1.218 43.821 45.100 -0.101 0.000 1.000 387 G HN 0.146 nan 8.290 nan 0.000 0.516 388 N N -0.400 118.291 118.700 -0.016 0.000 2.492 388 N HA 0.423 5.185 4.740 0.036 0.000 0.260 388 N C 0.610 176.157 175.510 0.061 0.000 1.215 388 N CA -0.120 52.950 53.050 0.033 0.000 0.923 388 N CB 0.619 39.141 38.487 0.057 0.000 1.092 388 N HN 0.548 nan 8.380 nan 0.000 0.448 389 I N 2.524 123.153 120.570 0.099 0.000 2.471 389 I HA -0.035 4.157 4.170 0.036 0.000 0.286 389 I C 1.397 177.600 176.117 0.144 0.000 1.079 389 I CA -0.014 61.353 61.300 0.112 0.000 1.398 389 I CB 0.644 38.710 38.000 0.111 0.000 1.403 389 I HN 0.435 nan 8.210 nan 0.000 0.530 390 L N 5.828 127.137 121.223 0.143 0.000 2.202 390 L HA 0.051 4.413 4.340 0.036 0.000 0.205 390 L C 0.573 177.528 176.870 0.143 0.000 1.083 390 L CA 0.691 55.614 54.840 0.139 0.000 0.790 390 L CB -0.014 42.120 42.059 0.126 0.000 0.942 390 L HN 0.714 nan 8.230 nan 0.000 0.452 391 Q N -2.219 117.684 119.800 0.171 0.000 2.702 391 Q HA 0.377 4.738 4.340 0.036 0.000 0.289 391 Q C -1.380 174.738 176.000 0.197 0.000 0.923 391 Q CA -0.844 55.059 55.803 0.167 0.000 0.787 391 Q CB 1.656 30.482 28.738 0.146 0.000 1.476 391 Q HN -0.242 nan 8.270 nan 0.000 0.402 392 T N 1.328 115.963 114.554 0.135 0.000 2.881 392 T HA 0.347 4.719 4.350 0.036 0.000 0.290 392 T C -1.695 173.062 174.700 0.096 0.000 1.000 392 T CA -0.517 61.629 62.100 0.077 0.000 0.978 392 T CB 1.374 70.231 68.868 -0.019 0.000 0.997 392 T HN 0.581 nan 8.240 nan 0.000 0.443 393 D N 2.166 122.626 120.400 0.099 0.000 2.477 393 D HA 0.235 4.897 4.640 0.036 0.000 0.239 393 D C 0.859 177.183 176.300 0.040 0.000 1.102 393 D CA -0.435 53.623 54.000 0.098 0.000 0.901 393 D CB 1.532 42.440 40.800 0.181 0.000 1.026 393 D HN 0.347 nan 8.370 nan 0.000 0.515 394 Q N 0.925 120.739 119.800 0.023 0.000 2.291 394 Q HA -0.095 4.267 4.340 0.036 0.000 0.205 394 Q C 1.853 177.859 176.000 0.010 0.000 0.970 394 Q CA 1.620 57.426 55.803 0.005 0.000 0.876 394 Q CB 0.165 28.902 28.738 -0.001 0.000 0.935 394 Q HN 0.592 nan 8.270 nan 0.000 0.455 395 T N -4.993 109.574 114.554 0.021 0.000 3.023 395 T HA -0.006 4.366 4.350 0.036 0.000 0.266 395 T C 1.542 176.255 174.700 0.023 0.000 1.093 395 T CA 1.305 63.418 62.100 0.021 0.000 1.129 395 T CB -0.040 68.844 68.868 0.026 0.000 0.899 395 T HN 0.037 nan 8.240 nan 0.000 0.491 396 T N 1.192 115.762 114.554 0.026 0.000 3.054 396 T HA 0.186 4.558 4.350 0.036 0.000 0.255 396 T C 0.045 174.751 174.700 0.009 0.000 1.035 396 T CA -0.266 61.848 62.100 0.024 0.000 0.941 396 T CB -0.023 68.872 68.868 0.045 0.000 1.026 396 T HN 0.306 nan 8.240 nan 0.000 0.533 397 Q N 1.456 121.260 119.800 0.006 0.000 2.453 397 Q HA -0.124 4.238 4.340 0.036 0.000 0.294 397 Q C -0.635 175.356 176.000 -0.015 0.000 1.295 397 Q CA 0.798 56.605 55.803 0.007 0.000 0.853 397 Q CB -2.419 26.339 28.738 0.034 0.000 1.193 397 Q HN 0.423 nan 8.270 nan 0.000 0.461 398 T N -0.267 114.243 114.554 -0.073 0.000 2.861 398 T HA 0.729 5.101 4.350 0.036 0.000 0.287 398 T C -0.496 174.051 174.700 -0.255 0.000 1.003 398 T CA -0.020 61.957 62.100 -0.206 0.000 0.977 398 T CB 1.966 70.633 68.868 -0.336 0.000 0.996 398 T HN 0.335 nan 8.240 nan 0.000 0.448 399 A N 2.645 125.296 122.820 -0.282 0.000 2.331 399 A HA 0.741 5.082 4.320 0.036 0.000 0.320 399 A C -1.454 175.955 177.584 -0.292 0.000 1.138 399 A CA -0.680 51.233 52.037 -0.207 0.000 0.790 399 A CB 0.561 19.481 19.000 -0.133 0.000 1.206 399 A HN 0.825 nan 8.150 nan 0.000 0.470 400 Y N 1.431 121.728 120.300 -0.005 0.000 2.367 400 Y HA 0.509 5.081 4.550 0.037 0.000 0.342 400 Y C 0.749 176.653 175.900 0.006 0.000 0.979 400 Y CA 0.044 58.145 58.100 0.001 0.000 1.161 400 Y CB 1.525 39.992 38.460 0.012 0.000 1.155 400 Y HN 0.793 nan 8.280 nan 0.000 0.503 401 A N 4.214 127.105 122.820 0.118 0.000 2.317 401 A HA 0.555 4.897 4.320 0.036 0.000 0.327 401 A C -0.580 177.074 177.584 0.115 0.000 1.178 401 A CA -1.047 51.036 52.037 0.077 0.000 0.817 401 A CB 0.766 19.766 19.000 -0.001 0.000 1.189 401 A HN 0.724 nan 8.150 nan 0.000 0.489 402 K N 1.950 122.400 120.400 0.082 0.000 2.264 402 K HA 0.365 4.707 4.320 0.036 0.000 0.277 402 K C -0.439 176.176 176.600 0.025 0.000 1.067 402 K CA -0.002 56.331 56.287 0.075 0.000 0.900 402 K CB 0.661 33.202 32.500 0.068 0.000 1.124 402 K HN 0.547 nan 8.250 nan 0.000 0.469 403 S N 4.322 120.059 115.700 0.062 0.000 2.422 403 S HA 0.362 4.854 4.470 0.036 0.000 0.298 403 S C -0.719 173.919 174.600 0.064 0.000 1.118 403 S CA -0.807 57.372 58.200 -0.035 0.000 1.083 403 S CB 0.297 63.401 63.200 -0.160 0.000 0.971 403 S HN 0.587 nan 8.310 nan 0.000 0.478 404 R N 2.952 123.369 120.500 -0.139 0.000 2.346 404 R HA 0.531 4.893 4.340 0.036 0.000 0.311 404 R C 1.130 177.322 176.300 -0.179 0.000 0.983 404 R CA -0.250 55.617 56.100 -0.388 0.000 0.880 404 R CB 1.055 30.533 30.300 -1.371 0.000 1.100 404 R HN 0.669 nan 8.270 nan 0.000 0.453 405 A N 3.930 126.723 122.820 -0.045 0.000 2.070 405 A HA -0.106 4.236 4.320 0.036 0.000 0.220 405 A C 0.951 178.522 177.584 -0.021 0.000 1.159 405 A CA 0.786 52.814 52.037 -0.015 0.000 0.656 405 A CB -0.396 18.451 19.000 -0.255 0.000 0.800 405 A HN 0.950 nan 8.150 nan 0.000 0.453 406 W N -0.431 120.865 121.300 -0.005 0.000 3.353 406 W HA 0.276 4.968 4.660 0.053 0.000 0.304 406 W C -0.478 176.040 176.519 -0.001 0.000 1.273 406 W CA -0.430 56.888 57.345 -0.045 0.000 1.773 406 W CB -1.115 28.294 29.460 -0.084 0.000 1.095 406 W HN 0.323 nan 8.180 nan 0.000 0.676 407 D N 1.365 121.689 120.400 -0.126 0.000 2.487 407 D HA 0.262 4.924 4.640 0.036 0.000 0.243 407 D C 1.541 177.872 176.300 0.051 0.000 1.154 407 D CA 2.861 56.819 54.000 -0.071 0.000 0.876 407 D CB 0.417 41.110 40.800 -0.177 0.000 1.161 407 D HN 0.309 nan 8.370 nan 0.000 0.478 408 G N 3.730 112.584 108.800 0.091 0.000 2.213 408 G HA2 -0.289 3.693 3.960 0.036 0.000 0.236 408 G HA3 -0.289 3.693 3.960 0.036 0.000 0.236 408 G C 0.825 175.767 174.900 0.071 0.000 0.991 408 G CA 0.291 45.428 45.100 0.061 0.000 0.629 408 G HN 0.566 nan 8.290 nan 0.000 0.517 409 K N -0.046 120.425 120.400 0.119 0.000 2.506 409 K HA 0.323 4.664 4.320 0.036 0.000 0.204 409 K C 1.375 178.019 176.600 0.073 0.000 1.045 409 K CA 0.122 56.455 56.287 0.077 0.000 1.074 409 K CB 0.585 33.121 32.500 0.060 0.000 0.842 409 K HN 0.297 nan 8.250 nan 0.000 0.514 410 E N 0.620 120.887 120.200 0.113 0.000 2.051 410 E HA -0.150 4.222 4.350 0.036 0.000 0.192 410 E C 1.743 178.331 176.600 -0.020 0.000 0.991 410 E CA 1.243 57.667 56.400 0.039 0.000 0.799 410 E CB 0.018 29.767 29.700 0.083 0.000 0.748 410 E HN -0.020 nan 8.360 nan 0.000 0.449 411 V N 0.872 120.783 119.914 -0.005 0.000 2.379 411 V HA -0.205 3.936 4.120 0.036 0.000 0.245 411 V C 2.196 178.275 176.094 -0.026 0.000 1.044 411 V CA 1.624 63.910 62.300 -0.023 0.000 1.036 411 V CB -0.751 31.064 31.823 -0.013 0.000 0.664 411 V HN 0.347 nan 8.190 nan 0.000 0.453 412 A N -0.212 122.596 122.820 -0.020 0.000 1.978 412 A HA -0.212 4.130 4.320 0.036 0.000 0.220 412 A C 2.476 180.029 177.584 -0.051 0.000 1.170 412 A CA 2.274 54.292 52.037 -0.031 0.000 0.636 412 A CB -0.609 18.367 19.000 -0.039 0.000 0.810 412 A HN 0.518 nan 8.150 nan 0.000 0.448 413 S N -0.529 115.139 115.700 -0.054 0.000 2.368 413 S HA -0.107 4.384 4.470 0.036 0.000 0.224 413 S C 1.894 176.543 174.600 0.080 0.000 1.029 413 S CA 1.225 59.397 58.200 -0.046 0.000 0.988 413 S CB -0.484 62.677 63.200 -0.066 0.000 0.838 413 S HN 0.601 nan 8.310 nan 0.000 0.462 414 L N 1.380 122.618 121.223 0.025 0.000 2.046 414 L HA -0.081 4.281 4.340 0.036 0.000 0.208 414 L C 1.974 178.846 176.870 0.003 0.000 1.077 414 L CA 1.429 56.273 54.840 0.007 0.000 0.747 414 L CB -0.271 41.733 42.059 -0.091 0.000 0.896 414 L HN 0.287 nan 8.230 nan 0.000 0.432 415 L N -0.223 120.965 121.223 -0.059 0.000 2.093 415 L HA -0.135 4.227 4.340 0.036 0.000 0.208 415 L C 2.853 179.611 176.870 -0.186 0.000 1.085 415 L CA 0.923 55.651 54.840 -0.188 0.000 0.755 415 L CB -0.799 41.190 42.059 -0.117 0.000 0.904 415 L HN 0.354 nan 8.230 nan 0.000 0.435 416 A N -0.747 122.053 122.820 -0.034 0.000 1.933 416 A HA -0.236 4.106 4.320 0.036 0.000 0.218 416 A C 2.093 179.741 177.584 0.106 0.000 1.175 416 A CA 1.081 53.114 52.037 -0.007 0.000 0.628 416 A CB -0.788 18.123 19.000 -0.148 0.000 0.814 416 A HN 0.568 nan 8.150 nan 0.000 0.444 417 W N 1.038 122.361 121.300 0.038 0.000 2.519 417 W HA -0.043 4.628 4.660 0.019 0.000 0.266 417 W C 1.698 178.117 176.519 -0.166 0.000 1.253 417 W CA 1.753 59.099 57.345 0.001 0.000 1.274 417 W CB -0.518 28.945 29.460 0.005 0.000 1.114 417 W HN 0.420 nan 8.180 nan 0.000 0.596 418 T N -2.055 112.526 114.554 0.045 0.000 2.901 418 T HA -0.084 4.288 4.350 0.036 0.000 0.252 418 T C 1.286 176.028 174.700 0.070 0.000 1.035 418 T CA 1.247 63.321 62.100 -0.044 0.000 1.142 418 T CB -0.484 68.278 68.868 -0.176 0.000 0.869 418 T HN 0.189 nan 8.240 nan 0.000 0.442 419 H N 1.835 120.969 119.070 0.107 0.000 2.423 419 H HA -0.087 4.492 4.556 0.038 0.000 0.297 419 H C 2.563 177.875 175.328 -0.026 0.000 1.075 419 H CA 1.237 57.319 56.048 0.057 0.000 1.342 419 H CB -0.066 29.695 29.762 -0.001 0.000 1.395 419 H HN 0.450 nan 8.280 nan 0.000 0.530 420 Q N 0.882 120.690 119.800 0.013 0.000 2.248 420 Q HA -0.186 4.175 4.340 0.036 0.000 0.208 420 Q C 1.769 177.645 176.000 -0.207 0.000 0.984 420 Q CA 1.816 57.547 55.803 -0.119 0.000 0.875 420 Q CB -0.450 28.080 28.738 -0.348 0.000 0.910 420 Q HN 0.503 nan 8.270 nan 0.000 0.433 421 M N 0.006 119.416 119.600 -0.316 0.000 2.460 421 M HA -0.036 4.466 4.480 0.036 0.000 0.263 421 M C 1.298 177.630 176.300 0.053 0.000 1.071 421 M CA 1.305 56.369 55.300 -0.393 0.000 1.096 421 M CB -0.049 32.518 32.600 -0.055 0.000 1.408 421 M HN 0.202 nan 8.290 nan 0.000 0.463 422 K N 0.329 120.753 120.400 0.040 0.000 2.393 422 K HA 0.257 4.599 4.320 0.036 0.000 0.193 422 K C 0.538 177.184 176.600 0.077 0.000 1.026 422 K CA -0.236 56.053 56.287 0.003 0.000 1.064 422 K CB 0.292 32.693 32.500 -0.165 0.000 0.833 422 K HN 0.179 nan 8.250 nan 0.000 0.521 423 A N 1.645 124.550 122.820 0.142 0.000 2.462 423 A HA 0.055 4.396 4.320 0.036 0.000 0.243 423 A C 0.688 178.420 177.584 0.246 0.000 1.076 423 A CA 0.197 52.360 52.037 0.209 0.000 0.773 423 A CB 0.359 19.570 19.000 0.352 0.000 1.010 423 A HN 0.036 nan 8.150 nan 0.000 0.493 424 K N 0.615 121.139 120.400 0.206 0.000 2.374 424 K HA 0.099 4.440 4.320 0.036 0.000 0.202 424 K C -0.385 176.353 176.600 0.230 0.000 1.040 424 K CA 0.484 56.887 56.287 0.193 0.000 1.085 424 K CB 0.066 32.644 32.500 0.130 0.000 0.873 424 K HN 0.960 nan 8.250 nan 0.000 0.539 425 N N -2.737 116.142 118.700 0.298 0.000 3.106 425 N HA 0.015 4.777 4.740 0.036 0.000 0.253 425 N C 0.188 175.902 175.510 0.340 0.000 1.506 425 N CA -0.910 52.349 53.050 0.348 0.000 0.876 425 N CB -0.082 38.534 38.487 0.214 0.000 1.452 425 N HN -0.072 nan 8.380 nan 0.000 0.542 426 W N 0.255 121.471 121.300 -0.140 0.000 2.358 426 W HA -0.165 4.515 4.660 0.033 0.000 0.303 426 W C 0.665 177.097 176.519 -0.144 0.000 1.208 426 W CA 1.767 58.816 57.345 -0.493 0.000 1.274 426 W CB -0.008 28.908 29.460 -0.907 0.000 1.138 426 W HN 0.524 nan 8.180 nan 0.000 0.515 427 Q N 0.710 120.469 119.800 -0.069 0.000 2.084 427 Q HA -0.198 4.164 4.340 0.036 0.000 0.202 427 Q C 1.919 177.846 176.000 -0.121 0.000 0.978 427 Q CA 1.915 57.626 55.803 -0.153 0.000 0.844 427 Q CB -0.816 27.900 28.738 -0.038 0.000 0.898 427 Q HN 0.551 nan 8.270 nan 0.000 0.426 428 E N -0.394 119.806 120.200 -0.001 0.000 2.072 428 E HA -0.185 4.187 4.350 0.036 0.000 0.191 428 E C 1.715 178.333 176.600 0.030 0.000 0.985 428 E CA 0.812 57.220 56.400 0.013 0.000 0.801 428 E CB -0.229 29.514 29.700 0.072 0.000 0.750 428 E HN 0.374 nan 8.360 nan 0.000 0.452 429 W N 1.815 123.058 121.300 -0.096 0.000 2.388 429 W HA -0.165 4.512 4.660 0.029 0.000 0.294 429 W C 2.450 178.851 176.519 -0.197 0.000 1.212 429 W CA 2.367 59.680 57.345 -0.053 0.000 1.271 429 W CB -0.234 29.311 29.460 0.142 0.000 1.126 429 W HN 0.018 nan 8.180 nan 0.000 0.535 430 T N -1.708 112.635 114.554 -0.351 0.000 2.995 430 T HA -0.179 4.193 4.350 0.036 0.000 0.269 430 T C 1.561 175.881 174.700 -0.633 0.000 1.091 430 T CA 1.439 63.171 62.100 -0.613 0.000 1.128 430 T CB -0.424 68.024 68.868 -0.699 0.000 0.891 430 T HN 0.350 nan 8.240 nan 0.000 0.492 431 Q N 0.091 119.622 119.800 -0.450 0.000 2.167 431 Q HA -0.069 4.293 4.340 0.036 0.000 0.202 431 Q C 2.516 178.249 176.000 -0.445 0.000 0.970 431 Q CA 1.065 56.613 55.803 -0.425 0.000 0.855 431 Q CB -0.014 28.565 28.738 -0.265 0.000 0.911 431 Q HN 0.507 nan 8.270 nan 0.000 0.438 432 Q N -0.751 118.809 119.800 -0.400 0.000 2.212 432 Q HA 0.046 4.408 4.340 0.036 0.000 0.199 432 Q C 1.943 177.595 176.000 -0.580 0.000 0.950 432 Q CA 1.011 56.602 55.803 -0.353 0.000 0.863 432 Q CB -0.101 28.528 28.738 -0.181 0.000 0.944 432 Q HN 0.325 nan 8.270 nan 0.000 0.465 433 A N 1.241 123.587 122.820 -0.791 0.000 1.972 433 A HA -0.076 4.266 4.320 0.036 0.000 0.219 433 A C 2.235 179.239 177.584 -0.966 0.000 1.169 433 A CA 1.715 53.062 52.037 -1.151 0.000 0.635 433 A CB -0.520 17.907 19.000 -0.955 0.000 0.810 433 A HN 0.323 nan 8.150 nan 0.000 0.446 434 A N -0.602 121.572 122.820 -1.076 0.000 2.121 434 A HA -0.063 4.279 4.320 0.036 0.000 0.218 434 A C 1.935 179.157 177.584 -0.602 0.000 1.154 434 A CA 1.513 52.883 52.037 -1.112 0.000 0.679 434 A CB -0.273 17.811 19.000 -1.526 0.000 0.795 434 A HN 0.552 nan 8.150 nan 0.000 0.458 435 K N -0.742 119.331 120.400 -0.544 0.000 2.367 435 K HA 0.075 4.417 4.320 0.036 0.000 0.194 435 K C 0.604 176.973 176.600 -0.385 0.000 1.027 435 K CA -0.104 55.961 56.287 -0.370 0.000 1.075 435 K CB 0.307 32.645 32.500 -0.270 0.000 0.845 435 K HN 0.282 nan 8.250 nan 0.000 0.529 436 Q N 0.846 120.287 119.800 -0.598 0.000 2.314 436 Q HA 0.200 4.562 4.340 0.036 0.000 0.257 436 Q C 0.015 175.710 176.000 -0.509 0.000 0.975 436 Q CA -0.022 55.389 55.803 -0.654 0.000 0.933 436 Q CB 1.543 29.528 28.738 -1.254 0.000 1.195 436 Q HN 0.218 nan 8.270 nan 0.000 0.426 437 A N 5.430 128.055 122.820 -0.326 0.000 2.220 437 A HA 0.219 4.561 4.320 0.036 0.000 0.211 437 A C 0.682 178.121 177.584 -0.242 0.000 1.176 437 A CA -0.047 51.852 52.037 -0.231 0.000 0.834 437 A CB 0.286 19.245 19.000 -0.067 0.000 0.868 437 A HN 0.663 nan 8.150 nan 0.000 0.488 438 L N -0.562 120.459 121.223 -0.337 0.000 2.453 438 L HA 0.226 4.588 4.340 0.036 0.000 0.261 438 L C 0.901 177.595 176.870 -0.295 0.000 1.179 438 L CA -0.325 54.274 54.840 -0.400 0.000 0.813 438 L CB 0.624 42.450 42.059 -0.389 0.000 1.110 438 L HN 0.065 nan 8.230 nan 0.000 0.466 439 T N 3.664 118.105 114.554 -0.189 0.000 2.987 439 T HA 0.381 4.752 4.350 0.036 0.000 0.288 439 T C -0.372 174.268 174.700 -0.100 0.000 0.981 439 T CA -0.339 61.706 62.100 -0.091 0.000 1.031 439 T CB -0.885 68.069 68.868 0.143 0.000 0.976 439 T HN 0.208 nan 8.240 nan 0.000 0.612 440 I N 4.465 124.922 120.570 -0.189 0.000 2.569 440 I HA 0.371 4.563 4.170 0.036 0.000 0.290 440 I C -0.198 175.895 176.117 -0.039 0.000 1.088 440 I CA -1.133 60.158 61.300 -0.014 0.000 1.047 440 I CB 1.991 40.036 38.000 0.075 0.000 1.237 440 I HN 0.453 nan 8.210 nan 0.000 0.421 441 N N 4.764 123.598 118.700 0.224 0.000 2.470 441 N HA 0.181 4.943 4.740 0.036 0.000 0.268 441 N C -1.023 174.660 175.510 0.288 0.000 1.136 441 N CA -0.030 53.148 53.050 0.214 0.000 0.961 441 N CB 1.204 40.002 38.487 0.519 0.000 1.067 441 N HN 0.380 nan 8.380 nan 0.000 0.468 442 W N 2.295 123.460 121.300 -0.223 0.000 2.606 442 W HA 0.411 5.081 4.660 0.016 0.000 0.332 442 W C -0.581 175.998 176.519 0.100 0.000 1.052 442 W CA -0.556 56.823 57.345 0.057 0.000 1.223 442 W CB 0.464 29.924 29.460 0.001 0.000 1.383 442 W HN 0.351 nan 8.180 nan 0.000 0.524 443 Y N 2.014 122.841 120.300 0.878 0.000 2.512 443 Y HA 0.439 5.002 4.550 0.021 0.000 0.348 443 Y C -0.926 175.206 175.900 0.387 0.000 0.990 443 Y CA -1.514 56.984 58.100 0.665 0.000 1.033 443 Y CB 1.931 40.674 38.460 0.472 0.000 1.259 443 Y HN 0.310 nan 8.280 nan 0.000 0.461 444 Y N 1.457 121.845 120.300 0.147 0.000 2.462 444 Y HA 0.866 5.436 4.550 0.034 0.000 0.346 444 Y C -1.163 174.749 175.900 0.020 0.000 0.976 444 Y CA -0.986 56.965 58.100 -0.248 0.000 1.044 444 Y CB 1.474 39.592 38.460 -0.570 0.000 1.230 444 Y HN 0.793 nan 8.280 nan 0.000 0.455 445 A N 3.995 126.521 122.820 -0.489 0.000 2.566 445 A HA 0.783 5.125 4.320 0.036 0.000 0.292 445 A C -1.785 175.334 177.584 -0.775 0.000 1.112 445 A CA -0.350 51.504 52.037 -0.305 0.000 0.707 445 A CB 1.633 20.665 19.000 0.054 0.000 1.302 445 A HN 0.806 nan 8.150 nan 0.000 0.409 446 D N -1.311 118.684 120.400 -0.675 0.000 2.626 446 D HA 0.307 4.969 4.640 0.036 0.000 0.278 446 D C 0.365 175.967 176.300 -1.163 0.000 1.211 446 D CA -0.042 53.299 54.000 -1.098 0.000 0.903 446 D CB 0.957 41.465 40.800 -0.487 0.000 1.408 446 D HN 0.683 nan 8.370 nan 0.000 0.454 447 V N 0.545 119.781 119.914 -1.130 0.000 2.568 447 V HA -0.190 3.952 4.120 0.036 0.000 0.253 447 V C 0.793 176.799 176.094 -0.145 0.000 1.072 447 V CA 1.924 63.957 62.300 -0.445 0.000 1.084 447 V CB -0.769 30.954 31.823 -0.166 0.000 0.676 447 V HN 0.519 nan 8.190 nan 0.000 0.469 448 N N 0.157 118.776 118.700 -0.135 0.000 2.398 448 N HA 0.140 4.902 4.740 0.036 0.000 0.188 448 N C 1.409 176.899 175.510 -0.034 0.000 1.122 448 N CA 1.002 54.026 53.050 -0.043 0.000 0.866 448 N CB 0.649 39.131 38.487 -0.009 0.000 0.970 448 N HN 0.674 nan 8.380 nan 0.000 0.462 449 G N 0.492 109.258 108.800 -0.056 0.000 2.175 449 G HA2 -0.245 3.737 3.960 0.036 0.000 0.244 449 G HA3 -0.245 3.737 3.960 0.036 0.000 0.244 449 G C -0.090 174.784 174.900 -0.044 0.000 0.982 449 G CA -0.444 44.642 45.100 -0.023 0.000 0.641 449 G HN 0.270 nan 8.290 nan 0.000 0.527 450 N N 0.770 119.444 118.700 -0.043 0.000 2.518 450 N HA 0.557 5.318 4.740 0.036 0.000 0.266 450 N C 0.579 176.111 175.510 0.036 0.000 1.196 450 N CA 0.886 53.892 53.050 -0.072 0.000 0.947 450 N CB 1.252 39.784 38.487 0.074 0.000 1.098 450 N HN 0.864 nan 8.380 nan 0.000 0.450 451 I N -3.013 117.520 120.570 -0.063 0.000 2.865 451 I HA 0.886 5.078 4.170 0.036 0.000 0.302 451 I C -0.046 176.104 176.117 0.056 0.000 1.140 451 I CA -0.963 60.400 61.300 0.106 0.000 1.021 451 I CB 2.425 40.474 38.000 0.081 0.000 1.233 451 I HN 0.444 nan 8.210 nan 0.000 0.427 452 G N 2.507 111.487 108.800 0.301 0.000 2.660 452 G HA2 0.587 4.569 3.960 0.036 0.000 0.290 452 G HA3 0.587 4.569 3.960 0.036 0.000 0.290 452 G C -2.644 172.657 174.900 0.669 0.000 1.432 452 G CA -0.612 44.647 45.100 0.266 0.000 0.807 452 G HN 0.827 nan 8.290 nan 0.000 0.485 453 Y N 0.103 120.740 120.300 0.561 0.000 2.479 453 Y HA 0.665 5.232 4.550 0.027 0.000 0.338 453 Y C -1.468 174.715 175.900 0.473 0.000 1.055 453 Y CA -1.057 57.308 58.100 0.442 0.000 1.023 453 Y CB 2.214 40.837 38.460 0.271 0.000 1.287 453 Y HN 0.557 nan 8.280 nan 0.000 0.447 454 V N 5.479 125.248 119.914 -0.242 0.000 2.623 454 V HA 0.196 4.338 4.120 0.036 0.000 0.304 454 V C -1.097 174.585 176.094 -0.687 0.000 1.054 454 V CA -0.865 61.200 62.300 -0.392 0.000 0.882 454 V CB 1.493 33.241 31.823 -0.125 0.000 1.002 454 V HN 0.829 nan 8.190 nan 0.000 0.424 455 H N 3.536 122.128 119.070 -0.797 0.000 3.014 455 H HA 0.431 5.007 4.556 0.033 0.000 0.266 455 H C 0.719 175.888 175.328 -0.266 0.000 1.455 455 H CA 0.126 55.890 56.048 -0.474 0.000 1.402 455 H CB 0.223 29.734 29.762 -0.419 0.000 1.626 455 H HN 0.851 nan 8.280 nan 0.000 0.520 456 T N 1.347 115.624 114.554 -0.462 0.000 2.813 456 T HA 0.603 4.975 4.350 0.036 0.000 0.297 456 T C 0.671 175.179 174.700 -0.319 0.000 1.036 456 T CA 0.061 61.892 62.100 -0.448 0.000 1.044 456 T CB 1.283 69.621 68.868 -0.884 0.000 0.993 456 T HN 0.932 nan 8.240 nan 0.000 0.535 457 G N -0.517 108.117 108.800 -0.275 0.000 2.340 457 G HA2 0.505 4.487 3.960 0.036 0.000 0.527 457 G HA3 0.505 4.487 3.960 0.036 0.000 0.527 457 G C -0.703 173.937 174.900 -0.432 0.000 1.381 457 G CA -0.502 44.364 45.100 -0.391 0.000 1.001 457 G HN 1.326 nan 8.290 nan 0.000 0.626 458 A N 0.048 122.567 122.820 -0.501 0.000 2.301 458 A HA 0.829 5.171 4.320 0.036 0.000 0.298 458 A C -0.939 176.196 177.584 -0.749 0.000 1.185 458 A CA -0.169 51.637 52.037 -0.385 0.000 0.830 458 A CB 0.380 19.278 19.000 -0.170 0.000 1.112 458 A HN 1.206 nan 8.150 nan 0.000 0.508 459 Y N 2.413 122.672 120.300 -0.067 0.000 2.477 459 Y HA 0.512 5.080 4.550 0.029 0.000 0.347 459 Y C -2.226 173.497 175.900 -0.295 0.000 0.981 459 Y CA -2.480 55.537 58.100 -0.138 0.000 1.033 459 Y CB 2.209 40.650 38.460 -0.032 0.000 1.245 459 Y HN 0.508 nan 8.280 nan 0.000 0.455 460 P HA 0.051 nan 4.420 nan 0.000 0.278 460 P C -0.770 176.286 177.300 -0.408 0.000 1.238 460 P CA -0.221 62.400 63.100 -0.798 0.000 0.794 460 P CB 1.357 31.770 31.700 -2.144 0.000 0.955 461 D N 2.847 123.104 120.400 -0.238 0.000 2.456 461 D HA 0.140 4.801 4.640 0.036 0.000 0.219 461 D C -0.113 176.185 176.300 -0.004 0.000 1.126 461 D CA -0.343 53.613 54.000 -0.073 0.000 0.890 461 D CB 0.047 40.848 40.800 0.003 0.000 1.025 461 D HN 0.161 nan 8.370 nan 0.000 0.511 462 R N 2.145 122.633 120.500 -0.021 0.000 2.528 462 R HA 0.269 4.631 4.340 0.036 0.000 0.271 462 R C 0.628 177.072 176.300 0.240 0.000 1.056 462 R CA -0.826 55.363 56.100 0.149 0.000 1.117 462 R CB 0.776 31.043 30.300 -0.056 0.000 1.085 462 R HN 0.388 nan 8.270 nan 0.000 0.530 463 Q N 0.668 120.713 119.800 0.407 0.000 2.432 463 Q HA 0.045 4.407 4.340 0.036 0.000 0.264 463 Q C -0.177 176.027 176.000 0.340 0.000 1.035 463 Q CA 0.409 56.404 55.803 0.321 0.000 0.908 463 Q CB 0.716 29.636 28.738 0.302 0.000 1.280 463 Q HN 0.527 nan 8.270 nan 0.000 0.455 464 S N 0.461 116.295 115.700 0.223 0.000 2.546 464 S HA 0.291 4.783 4.470 0.036 0.000 0.290 464 S C 1.099 175.903 174.600 0.340 0.000 1.290 464 S CA 0.678 59.004 58.200 0.210 0.000 1.069 464 S CB 0.217 63.494 63.200 0.129 0.000 0.846 464 S HN 0.819 nan 8.310 nan 0.000 0.495 465 G N 1.895 110.870 108.800 0.293 0.000 2.194 465 G HA2 -0.240 3.742 3.960 0.036 0.000 0.236 465 G HA3 -0.240 3.742 3.960 0.036 0.000 0.236 465 G C -0.043 174.994 174.900 0.227 0.000 0.987 465 G CA 0.191 45.466 45.100 0.293 0.000 0.635 465 G HN 0.902 nan 8.290 nan 0.000 0.520 466 H N 1.153 120.339 119.070 0.194 0.000 2.819 466 H HA 0.455 5.033 4.556 0.037 0.000 0.303 466 H C -0.689 174.628 175.328 -0.018 0.000 1.058 466 H CA -0.335 55.733 56.048 0.033 0.000 1.471 466 H CB 0.659 30.553 29.762 0.220 0.000 1.480 466 H HN 0.087 nan 8.280 nan 0.000 0.517 467 D N 7.579 128.076 120.400 0.162 0.000 2.365 467 D HA 0.049 4.710 4.640 0.036 0.000 0.237 467 D C -1.580 174.834 176.300 0.191 0.000 1.190 467 D CA -2.331 51.728 54.000 0.099 0.000 0.867 467 D CB 1.471 42.268 40.800 -0.005 0.000 1.050 467 D HN 0.502 nan 8.370 nan 0.000 0.491 468 P HA -0.041 nan 4.420 nan 0.000 0.239 468 P C 0.702 178.036 177.300 0.057 0.000 1.184 468 P CA 0.345 63.476 63.100 0.052 0.000 0.760 468 P CB 0.360 32.007 31.700 -0.089 0.000 0.884 469 R N -0.998 119.528 120.500 0.043 0.000 2.276 469 R HA 0.264 4.626 4.340 0.036 0.000 0.196 469 R C 0.841 177.164 176.300 0.038 0.000 0.961 469 R CA 0.318 56.442 56.100 0.040 0.000 1.024 469 R CB -0.058 30.265 30.300 0.039 0.000 0.940 469 R HN 0.244 nan 8.270 nan 0.000 0.480 470 L N 0.195 121.429 121.223 0.017 0.000 2.350 470 L HA 0.478 4.840 4.340 0.036 0.000 0.260 470 L C -2.447 174.384 176.870 -0.064 0.000 1.015 470 L CA -2.740 52.087 54.840 -0.020 0.000 0.821 470 L CB 2.039 44.070 42.059 -0.046 0.000 1.370 470 L HN -0.249 nan 8.230 nan 0.000 0.416 471 P HA 0.163 nan 4.420 nan 0.000 0.270 471 P C -1.230 175.900 177.300 -0.285 0.000 1.223 471 P CA -0.303 62.718 63.100 -0.132 0.000 0.785 471 P CB 0.644 32.355 31.700 0.017 0.000 0.923 472 V N -1.975 117.661 119.914 -0.464 0.000 2.914 472 V HA 0.664 4.806 4.120 0.036 0.000 0.314 472 V C -2.773 173.116 176.094 -0.342 0.000 1.084 472 V CA -3.279 58.673 62.300 -0.580 0.000 0.963 472 V CB 1.449 32.748 31.823 -0.873 0.000 1.025 472 V HN 0.282 nan 8.190 nan 0.000 0.432 473 P HA 0.238 nan 4.420 nan 0.000 0.265 473 P C 0.796 178.201 177.300 0.175 0.000 1.193 473 P CA 0.469 63.579 63.100 0.017 0.000 0.765 473 P CB 0.777 32.548 31.700 0.117 0.000 0.823 474 G N 1.080 109.973 108.800 0.156 0.000 3.042 474 G HA2 -0.060 3.922 3.960 0.036 0.000 0.212 474 G HA3 -0.060 3.922 3.960 0.036 0.000 0.212 474 G C 0.975 176.099 174.900 0.373 0.000 1.166 474 G CA 0.173 45.387 45.100 0.190 0.000 0.767 474 G HN 0.535 nan 8.290 nan 0.000 0.546 475 T N -3.010 111.701 114.554 0.261 0.000 3.113 475 T HA 0.354 4.726 4.350 0.036 0.000 0.263 475 T C 1.820 176.584 174.700 0.106 0.000 1.143 475 T CA 1.271 63.475 62.100 0.174 0.000 1.090 475 T CB 0.183 69.088 68.868 0.061 0.000 0.922 475 T HN 0.933 nan 8.240 nan 0.000 0.521 476 G N 1.319 110.229 108.800 0.183 0.000 2.905 476 G HA2 -0.200 3.781 3.960 0.036 0.000 0.196 476 G HA3 -0.200 3.781 3.960 0.036 0.000 0.196 476 G C 0.919 175.821 174.900 0.003 0.000 1.044 476 G CA 0.001 45.113 45.100 0.020 0.000 0.778 476 G HN 0.447 nan 8.290 nan 0.000 0.474 477 K N -0.328 120.023 120.400 -0.082 0.000 2.211 477 K HA 0.037 4.379 4.320 0.036 0.000 0.203 477 K C 1.499 177.795 176.600 -0.507 0.000 1.050 477 K CA 1.409 57.494 56.287 -0.336 0.000 0.945 477 K CB -0.154 32.048 32.500 -0.497 0.000 0.732 477 K HN 0.571 nan 8.250 nan 0.000 0.451 478 W N 1.613 122.988 121.300 0.126 0.000 3.316 478 W HA 0.127 4.809 4.660 0.036 0.000 0.327 478 W C -0.420 176.305 176.519 0.343 0.000 1.232 478 W CA -0.896 56.543 57.345 0.155 0.000 1.805 478 W CB 0.229 29.686 29.460 -0.006 0.000 1.090 478 W HN -0.144 nan 8.180 nan 0.000 0.654 479 D N 0.136 120.804 120.400 0.447 0.000 2.423 479 D HA -0.074 4.588 4.640 0.036 0.000 0.238 479 D C 0.464 177.061 176.300 0.495 0.000 1.142 479 D CA 0.247 54.497 54.000 0.417 0.000 0.884 479 D CB 0.531 41.487 40.800 0.260 0.000 1.199 479 D HN -0.195 nan 8.370 nan 0.000 0.438 480 W N 1.625 123.167 121.300 0.403 0.000 2.187 480 W HA 0.027 4.707 4.660 0.034 0.000 0.348 480 W C 1.585 178.209 176.519 0.174 0.000 1.282 480 W CA -0.456 57.066 57.345 0.295 0.000 1.271 480 W CB -0.056 29.558 29.460 0.257 0.000 1.170 480 W HN 0.414 nan 8.180 nan 0.000 0.583 481 K N 1.085 121.700 120.400 0.359 0.000 2.288 481 K HA 0.142 4.483 4.320 0.036 0.000 0.201 481 K C 1.106 177.809 176.600 0.173 0.000 1.048 481 K CA 1.090 57.500 56.287 0.205 0.000 0.956 481 K CB 0.187 32.770 32.500 0.139 0.000 0.746 481 K HN 0.660 nan 8.250 nan 0.000 0.461 482 G N 0.066 108.987 108.800 0.202 0.000 2.373 482 G HA2 0.083 4.065 3.960 0.036 0.000 0.250 482 G HA3 0.083 4.065 3.960 0.036 0.000 0.250 482 G C -1.810 173.137 174.900 0.078 0.000 1.304 482 G CA -1.002 44.185 45.100 0.145 0.000 0.948 482 G HN -0.019 nan 8.290 nan 0.000 0.474 483 L N 0.698 121.941 121.223 0.034 0.000 2.334 483 L HA 0.619 4.981 4.340 0.036 0.000 0.273 483 L C 0.318 177.186 176.870 -0.003 0.000 1.013 483 L CA -0.910 53.916 54.840 -0.024 0.000 0.816 483 L CB 1.717 43.764 42.059 -0.019 0.000 1.278 483 L HN 0.444 nan 8.230 nan 0.000 0.431 484 L N 2.945 124.167 121.223 -0.001 0.000 2.439 484 L HA 0.254 4.615 4.340 0.036 0.000 0.269 484 L C -1.843 175.057 176.870 0.050 0.000 1.179 484 L CA -1.578 53.281 54.840 0.032 0.000 0.828 484 L CB 0.017 42.108 42.059 0.054 0.000 1.106 484 L HN 0.380 nan 8.230 nan 0.000 0.467 485 P HA -0.011 nan 4.420 nan 0.000 0.274 485 P C 0.413 177.770 177.300 0.096 0.000 1.246 485 P CA -0.379 62.760 63.100 0.066 0.000 0.795 485 P CB 0.538 32.267 31.700 0.049 0.000 1.006 486 F N 1.259 121.180 119.950 -0.048 0.000 2.250 486 F HA -0.177 4.369 4.527 0.033 0.000 0.301 486 F C 2.174 177.943 175.800 -0.051 0.000 1.077 486 F CA 1.698 59.654 58.000 -0.073 0.000 1.348 486 F CB -0.455 38.471 39.000 -0.123 0.000 1.040 486 F HN 0.356 nan 8.300 nan 0.000 0.509 487 E N -0.075 120.093 120.200 -0.053 0.000 2.130 487 E HA -0.247 4.125 4.350 0.036 0.000 0.196 487 E C 2.059 178.563 176.600 -0.160 0.000 0.998 487 E CA 1.877 58.210 56.400 -0.113 0.000 0.806 487 E CB -0.235 29.453 29.700 -0.019 0.000 0.738 487 E HN 0.293 nan 8.360 nan 0.000 0.459 488 M N 0.502 120.040 119.600 -0.105 0.000 2.394 488 M HA 0.005 4.507 4.480 0.036 0.000 0.264 488 M C 0.124 176.358 176.300 -0.110 0.000 1.073 488 M CA 0.451 55.712 55.300 -0.066 0.000 1.111 488 M CB -1.104 31.497 32.600 0.001 0.000 1.401 488 M HN -0.045 nan 8.290 nan 0.000 0.448 489 N N 1.695 120.262 118.700 -0.222 0.000 2.454 489 N HA 0.078 4.839 4.740 0.036 0.000 0.260 489 N C -2.481 172.854 175.510 -0.291 0.000 1.218 489 N CA -0.647 52.258 53.050 -0.241 0.000 0.904 489 N CB -0.015 38.255 38.487 -0.362 0.000 1.065 489 N HN -0.002 nan 8.380 nan 0.000 0.462 490 P HA 0.003 nan 4.420 nan 0.000 0.263 490 P C -0.776 176.398 177.300 -0.211 0.000 1.195 490 P CA 0.392 63.350 63.100 -0.235 0.000 0.762 490 P CB 0.299 31.780 31.700 -0.364 0.000 0.799 491 K N 0.995 121.349 120.400 -0.077 0.000 2.568 491 K HA 0.793 5.135 4.320 0.036 0.000 0.273 491 K C -1.987 174.733 176.600 0.200 0.000 0.951 491 K CA -1.149 55.164 56.287 0.043 0.000 0.854 491 K CB 2.008 34.527 32.500 0.032 0.000 1.424 491 K HN 0.172 nan 8.250 nan 0.000 0.427 492 V N 2.117 122.228 119.914 0.329 0.000 2.851 492 V HA 0.489 4.631 4.120 0.036 0.000 0.307 492 V C -2.243 173.933 176.094 0.136 0.000 1.129 492 V CA -0.560 61.873 62.300 0.222 0.000 0.932 492 V CB 1.932 33.851 31.823 0.159 0.000 1.024 492 V HN 0.798 nan 8.190 nan 0.000 0.426 493 Y N 6.341 126.504 120.300 -0.229 0.000 2.331 493 Y HA 0.526 5.097 4.550 0.034 0.000 0.334 493 Y C 0.517 176.214 175.900 -0.339 0.000 0.960 493 Y CA -0.943 56.776 58.100 -0.634 0.000 1.130 493 Y CB 1.199 39.039 38.460 -1.033 0.000 1.164 493 Y HN 0.844 nan 8.280 nan 0.000 0.458 494 N N 5.172 123.470 118.700 -0.669 0.000 2.667 494 N HA -0.149 4.613 4.740 0.036 0.000 0.263 494 N C -2.730 172.632 175.510 -0.247 0.000 1.038 494 N CA 0.708 53.465 53.050 -0.488 0.000 0.749 494 N CB -0.829 37.255 38.487 -0.671 0.000 0.892 494 N HN 0.483 nan 8.380 nan 0.000 0.546 495 P HA -0.069 nan 4.420 nan 0.000 0.267 495 P C 1.047 178.273 177.300 -0.124 0.000 1.200 495 P CA 0.060 63.085 63.100 -0.124 0.000 0.772 495 P CB 0.560 32.181 31.700 -0.132 0.000 0.855 496 Q N 1.211 120.949 119.800 -0.103 0.000 2.291 496 Q HA -0.124 4.238 4.340 0.036 0.000 0.205 496 Q C 1.579 177.528 176.000 -0.084 0.000 0.970 496 Q CA 1.743 57.497 55.803 -0.082 0.000 0.876 496 Q CB -0.670 28.031 28.738 -0.062 0.000 0.935 496 Q HN 0.499 nan 8.270 nan 0.000 0.455 497 S N 0.252 115.868 115.700 -0.140 0.000 2.419 497 S HA 0.038 4.530 4.470 0.036 0.000 0.233 497 S C 1.686 176.250 174.600 -0.060 0.000 1.016 497 S CA 0.887 58.986 58.200 -0.169 0.000 0.974 497 S CB -0.540 62.368 63.200 -0.485 0.000 0.786 497 S HN 0.814 nan 8.310 nan 0.000 0.492 498 G N 0.243 109.007 108.800 -0.060 0.000 2.159 498 G HA2 -0.232 3.750 3.960 0.036 0.000 0.256 498 G HA3 -0.232 3.750 3.960 0.036 0.000 0.256 498 G C -0.081 174.899 174.900 0.134 0.000 0.977 498 G CA 0.542 45.660 45.100 0.030 0.000 0.652 498 G HN 1.351 nan 8.290 nan 0.000 0.531 499 Y N -2.123 118.174 120.300 -0.006 0.000 2.638 499 Y HA 0.780 5.350 4.550 0.033 0.000 0.335 499 Y C -0.876 175.042 175.900 0.030 0.000 1.155 499 Y CA -2.337 55.776 58.100 0.021 0.000 1.046 499 Y CB 1.084 39.554 38.460 0.017 0.000 1.303 499 Y HN 0.151 nan 8.280 nan 0.000 0.460 500 I N 2.569 123.280 120.570 0.235 0.000 2.439 500 I HA 0.766 4.958 4.170 0.036 0.000 0.285 500 I C -0.749 175.515 176.117 0.244 0.000 1.021 500 I CA -0.941 60.449 61.300 0.149 0.000 1.091 500 I CB 1.822 39.951 38.000 0.214 0.000 1.242 500 I HN 0.894 nan 8.210 nan 0.000 0.439 501 A N 6.100 129.045 122.820 0.207 0.000 2.365 501 A HA 0.806 5.148 4.320 0.036 0.000 0.318 501 A C -1.006 176.660 177.584 0.136 0.000 1.091 501 A CA -0.560 51.608 52.037 0.218 0.000 0.763 501 A CB 1.684 20.837 19.000 0.254 0.000 1.248 501 A HN 0.712 nan 8.150 nan 0.000 0.442 502 N N 1.230 120.031 118.700 0.169 0.000 2.367 502 N HA 0.253 5.015 4.740 0.036 0.000 0.278 502 N C -2.059 173.641 175.510 0.318 0.000 1.117 502 N CA -0.190 52.993 53.050 0.223 0.000 0.867 502 N CB 1.832 40.506 38.487 0.312 0.000 1.649 502 N HN 0.702 nan 8.380 nan 0.000 0.479 503 W N 3.734 125.128 121.300 0.156 0.000 1.048 503 W HA 0.309 4.967 4.660 -0.003 0.000 0.296 503 W C -0.426 176.217 176.519 0.207 0.000 0.846 503 W CA -0.583 56.859 57.345 0.162 0.000 2.078 503 W CB -1.223 28.299 29.460 0.104 0.000 1.618 503 W HN 0.817 nan 8.180 nan 0.000 0.497 504 N N 1.085 120.124 118.700 0.565 0.000 2.776 504 N HA -0.258 4.504 4.740 0.036 0.000 0.250 504 N C 0.112 175.978 175.510 0.594 0.000 1.112 504 N CA 1.160 54.601 53.050 0.652 0.000 0.733 504 N CB -1.254 37.653 38.487 0.700 0.000 1.097 504 N HN 0.401 nan 8.380 nan 0.000 0.558 505 N N -0.511 118.339 118.700 0.251 0.000 2.379 505 N HA 0.197 4.959 4.740 0.036 0.000 0.260 505 N C -0.039 174.973 175.510 -0.829 0.000 1.254 505 N CA -0.405 52.542 53.050 -0.171 0.000 0.958 505 N CB 0.822 39.240 38.487 -0.116 0.000 1.208 505 N HN 0.067 nan 8.380 nan 0.000 0.532 506 S N -0.292 114.443 115.700 -1.609 0.000 2.552 506 S HA 0.077 4.568 4.470 0.036 0.000 0.289 506 S C -1.430 172.733 174.600 -0.728 0.000 1.304 506 S CA -1.014 56.155 58.200 -1.719 0.000 1.063 506 S CB 0.148 62.869 63.200 -0.799 0.000 0.848 506 S HN 0.436 nan 8.310 nan 0.000 0.499 507 P HA 0.002 nan 4.420 nan 0.000 0.216 507 P C -0.059 177.132 177.300 -0.182 0.000 1.153 507 P CA 0.861 63.791 63.100 -0.283 0.000 0.844 507 P CB 0.163 31.555 31.700 -0.513 0.000 0.787 508 Q N -2.087 117.603 119.800 -0.183 0.000 2.527 508 Q HA 0.310 4.671 4.340 0.036 0.000 0.280 508 Q C -1.255 174.749 176.000 0.007 0.000 0.977 508 Q CA -0.996 54.766 55.803 -0.069 0.000 0.837 508 Q CB 1.195 29.888 28.738 -0.074 0.000 1.454 508 Q HN -0.375 nan 8.270 nan 0.000 0.387 509 K N 2.030 122.437 120.400 0.013 0.000 2.491 509 K HA -0.057 4.285 4.320 0.036 0.000 0.279 509 K C -0.708 175.938 176.600 0.078 0.000 1.026 509 K CA 1.686 57.996 56.287 0.039 0.000 1.070 509 K CB 0.052 32.566 32.500 0.024 0.000 0.887 509 K HN 0.661 nan 8.250 nan 0.000 0.481 510 D N 1.412 121.870 120.400 0.097 0.000 3.028 510 D HA -0.281 4.381 4.640 0.036 0.000 0.207 510 D C -0.774 175.606 176.300 0.133 0.000 1.100 510 D CA 0.931 54.992 54.000 0.102 0.000 0.995 510 D CB -1.853 38.987 40.800 0.068 0.000 1.108 510 D HN 0.631 nan 8.370 nan 0.000 0.421 511 Y N 2.118 122.450 120.300 0.053 0.000 2.335 511 Y HA 0.398 4.967 4.550 0.031 0.000 0.331 511 Y C -1.939 174.097 175.900 0.226 0.000 1.094 511 Y CA -1.445 56.695 58.100 0.066 0.000 1.253 511 Y CB 0.910 39.355 38.460 -0.025 0.000 1.203 511 Y HN -0.153 nan 8.280 nan 0.000 0.508 512 P HA 0.339 nan 4.420 nan 0.000 0.290 512 P C -1.196 176.011 177.300 -0.155 0.000 1.276 512 P CA -0.376 62.625 63.100 -0.166 0.000 0.808 512 P CB 1.493 33.044 31.700 -0.248 0.000 0.966 513 A N 2.709 125.395 122.820 -0.224 0.000 2.272 513 A HA 0.371 4.713 4.320 0.036 0.000 0.275 513 A C 0.743 178.074 177.584 -0.421 0.000 1.096 513 A CA -0.332 51.245 52.037 -0.766 0.000 0.822 513 A CB -0.322 18.118 19.000 -0.933 0.000 1.088 513 A HN 0.597 nan 8.150 nan 0.000 0.495 514 S N -0.903 114.475 115.700 -0.537 0.000 2.542 514 S HA -0.051 4.441 4.470 0.036 0.000 0.287 514 S C 0.835 175.309 174.600 -0.211 0.000 1.315 514 S CA 0.671 58.665 58.200 -0.343 0.000 1.037 514 S CB 0.001 62.845 63.200 -0.594 0.000 0.822 514 S HN 0.758 nan 8.310 nan 0.000 0.513 515 D N 2.546 122.895 120.400 -0.084 0.000 2.349 515 D HA 0.045 4.707 4.640 0.036 0.000 0.224 515 D C 0.555 176.865 176.300 0.017 0.000 1.029 515 D CA -0.200 53.791 54.000 -0.015 0.000 0.879 515 D CB -0.302 40.514 40.800 0.027 0.000 0.906 515 D HN 0.356 nan 8.370 nan 0.000 0.528 516 L N 1.603 122.805 121.223 -0.036 0.000 2.578 516 L HA 0.022 4.384 4.340 0.036 0.000 0.279 516 L C 1.077 177.920 176.870 -0.045 0.000 1.227 516 L CA 0.013 54.821 54.840 -0.054 0.000 0.900 516 L CB 0.030 42.009 42.059 -0.133 0.000 1.144 516 L HN 0.187 nan 8.230 nan 0.000 0.496 517 F N 3.013 122.966 119.950 0.005 0.000 2.216 517 F HA -0.023 4.533 4.527 0.049 0.000 0.300 517 F C 1.754 177.580 175.800 0.043 0.000 1.085 517 F CA 1.010 59.046 58.000 0.061 0.000 1.326 517 F CB -0.816 38.242 39.000 0.097 0.000 1.027 517 F HN 0.490 nan 8.300 nan 0.000 0.497 518 A N -0.877 121.334 122.820 -1.014 0.000 2.251 518 A HA 0.172 4.514 4.320 0.036 0.000 0.209 518 A C 0.027 177.439 177.584 -0.287 0.000 1.187 518 A CA -0.128 51.505 52.037 -0.674 0.000 0.823 518 A CB -1.044 17.342 19.000 -1.024 0.000 0.846 518 A HN 0.413 nan 8.150 nan 0.000 0.486 519 F N 0.275 120.019 119.950 -0.345 0.000 2.426 519 F HA 0.682 5.217 4.527 0.014 0.000 0.348 519 F C -0.771 174.873 175.800 -0.259 0.000 1.124 519 F CA -1.133 56.673 58.000 -0.323 0.000 1.008 519 F CB 1.046 39.813 39.000 -0.387 0.000 1.139 519 F HN -0.058 nan 8.300 nan 0.000 0.452 520 L N 4.937 125.877 121.223 -0.472 0.000 2.434 520 L HA 0.387 4.749 4.340 0.036 0.000 0.260 520 L C -1.591 175.141 176.870 -0.230 0.000 0.983 520 L CA -0.799 53.907 54.840 -0.224 0.000 0.820 520 L CB 2.296 44.326 42.059 -0.048 0.000 1.361 520 L HN 0.523 nan 8.230 nan 0.000 0.410 521 W N 2.357 123.644 121.300 -0.022 0.000 2.299 521 W HA 0.679 5.348 4.660 0.016 0.000 0.319 521 W C 0.266 176.796 176.519 0.019 0.000 1.008 521 W CA -1.026 56.317 57.345 -0.004 0.000 1.384 521 W CB 1.319 30.842 29.460 0.105 0.000 1.220 521 W HN 0.541 nan 8.180 nan 0.000 0.402 522 G N 0.254 109.172 108.800 0.197 0.000 3.086 522 G HA2 0.473 4.455 3.960 0.036 0.000 0.282 522 G HA3 0.473 4.455 3.960 0.036 0.000 0.282 522 G C 0.732 175.695 174.900 0.104 0.000 1.343 522 G CA -0.125 45.064 45.100 0.147 0.000 0.895 522 G HN 0.367 nan 8.290 nan 0.000 0.557 523 G N -0.299 108.588 108.800 0.146 0.000 2.432 523 G HA2 0.287 4.268 3.960 0.036 0.000 0.219 523 G HA3 0.287 4.268 3.960 0.036 0.000 0.219 523 G C 0.926 175.794 174.900 -0.053 0.000 1.135 523 G CA 1.545 46.735 45.100 0.151 0.000 0.767 523 G HN 1.175 nan 8.290 nan 0.000 0.550 524 A N 0.401 123.085 122.820 -0.226 0.000 2.302 524 A HA 0.549 4.891 4.320 0.036 0.000 0.295 524 A C -0.777 176.656 177.584 -0.252 0.000 1.235 524 A CA -0.348 51.374 52.037 -0.524 0.000 0.876 524 A CB 0.445 19.040 19.000 -0.675 0.000 1.133 524 A HN 0.186 nan 8.150 nan 0.000 0.533 525 D N 2.073 122.334 120.400 -0.232 0.000 2.977 525 D HA 0.128 4.790 4.640 0.036 0.000 0.220 525 D C 1.007 177.208 176.300 -0.165 0.000 1.267 525 D CA -0.460 53.445 54.000 -0.158 0.000 0.884 525 D CB 1.269 42.019 40.800 -0.083 0.000 1.667 525 D HN 0.619 nan 8.370 nan 0.000 0.536 526 R N 2.051 122.423 120.500 -0.215 0.000 2.241 526 R HA -0.040 4.322 4.340 0.036 0.000 0.224 526 R C 1.497 177.805 176.300 0.014 0.000 1.101 526 R CA 0.648 56.608 56.100 -0.234 0.000 0.995 526 R CB -0.338 29.589 30.300 -0.622 0.000 0.870 526 R HN 0.204 nan 8.270 nan 0.000 0.463 527 V N 1.805 121.769 119.914 0.084 0.000 2.720 527 V HA -0.193 3.949 4.120 0.036 0.000 0.256 527 V C 1.503 177.646 176.094 0.083 0.000 1.082 527 V CA 2.307 64.722 62.300 0.192 0.000 1.101 527 V CB -0.395 31.515 31.823 0.146 0.000 0.693 527 V HN 0.510 nan 8.190 nan 0.000 0.479 528 T N -0.080 114.476 114.554 0.005 0.000 2.833 528 T HA -0.139 4.233 4.350 0.036 0.000 0.269 528 T C 1.729 176.397 174.700 -0.054 0.000 1.054 528 T CA 1.440 63.519 62.100 -0.036 0.000 1.135 528 T CB -0.216 68.608 68.868 -0.074 0.000 0.869 528 T HN 0.548 nan 8.240 nan 0.000 0.466 529 E N 0.880 121.062 120.200 -0.030 0.000 2.106 529 E HA -0.003 4.369 4.350 0.036 0.000 0.192 529 E C 2.180 178.701 176.600 -0.133 0.000 0.984 529 E CA 0.742 57.105 56.400 -0.061 0.000 0.806 529 E CB -0.277 29.432 29.700 0.014 0.000 0.750 529 E HN 0.545 nan 8.360 nan 0.000 0.458 530 I N 0.820 121.322 120.570 -0.113 0.000 2.233 530 I HA -0.210 3.982 4.170 0.036 0.000 0.243 530 I C 2.236 178.175 176.117 -0.297 0.000 1.093 530 I CA 1.099 62.209 61.300 -0.317 0.000 1.380 530 I CB -0.201 37.639 38.000 -0.266 0.000 1.067 530 I HN -0.015 nan 8.210 nan 0.000 0.413 531 D N 1.128 121.444 120.400 -0.141 0.000 2.123 531 D HA -0.229 4.433 4.640 0.036 0.000 0.196 531 D C 2.328 178.520 176.300 -0.180 0.000 0.992 531 D CA 1.420 55.353 54.000 -0.111 0.000 0.833 531 D CB 0.071 40.886 40.800 0.024 0.000 0.954 531 D HN 0.282 nan 8.370 nan 0.000 0.455 532 R N 0.156 120.559 120.500 -0.161 0.000 2.092 532 R HA -0.067 4.295 4.340 0.036 0.000 0.231 532 R C 2.321 178.493 176.300 -0.214 0.000 1.119 532 R CA 1.001 57.006 56.100 -0.158 0.000 0.970 532 R CB -0.717 29.502 30.300 -0.136 0.000 0.864 532 R HN 0.257 nan 8.270 nan 0.000 0.440 533 L N 0.928 121.984 121.223 -0.279 0.000 2.156 533 L HA -0.052 4.309 4.340 0.036 0.000 0.208 533 L C 2.454 179.114 176.870 -0.350 0.000 1.095 533 L CA 0.957 55.608 54.840 -0.316 0.000 0.770 533 L CB -0.378 41.450 42.059 -0.385 0.000 0.914 533 L HN 0.193 nan 8.230 nan 0.000 0.439 534 L N -0.692 120.262 121.223 -0.447 0.000 2.131 534 L HA -0.115 4.247 4.340 0.036 0.000 0.206 534 L C 2.357 178.960 176.870 -0.445 0.000 1.087 534 L CA 1.067 55.578 54.840 -0.548 0.000 0.767 534 L CB -0.377 41.122 42.059 -0.933 0.000 0.917 534 L HN 0.282 nan 8.230 nan 0.000 0.441 535 E N -0.240 119.753 120.200 -0.345 0.000 2.216 535 E HA -0.183 4.189 4.350 0.036 0.000 0.192 535 E C 2.090 178.615 176.600 -0.125 0.000 0.988 535 E CA 0.335 56.636 56.400 -0.165 0.000 0.834 535 E CB 0.040 29.697 29.700 -0.072 0.000 0.772 535 E HN 0.474 nan 8.360 nan 0.000 0.479 536 Q N 1.035 120.747 119.800 -0.148 0.000 2.096 536 Q HA -0.180 4.182 4.340 0.036 0.000 0.208 536 Q C 0.163 176.103 176.000 -0.101 0.000 0.993 536 Q CA 1.446 57.176 55.803 -0.122 0.000 0.862 536 Q CB -0.025 28.626 28.738 -0.144 0.000 0.915 536 Q HN 0.164 nan 8.270 nan 0.000 0.416 537 K N -0.838 119.494 120.400 -0.112 0.000 2.292 537 K HA 0.305 4.647 4.320 0.036 0.000 0.257 537 K C -2.470 174.085 176.600 -0.074 0.000 0.940 537 K CA -1.960 54.275 56.287 -0.087 0.000 0.811 537 K CB 1.672 34.118 32.500 -0.091 0.000 1.120 537 K HN -0.281 nan 8.250 nan 0.000 0.428 538 P HA -0.191 nan 4.420 nan 0.000 0.215 538 P C -0.465 176.817 177.300 -0.030 0.000 1.163 538 P CA 1.372 64.452 63.100 -0.032 0.000 0.894 538 P CB 0.249 31.935 31.700 -0.024 0.000 0.791 539 R N -1.518 118.961 120.500 -0.035 0.000 2.795 539 R HA 0.626 4.988 4.340 0.036 0.000 0.275 539 R C -1.098 175.177 176.300 -0.042 0.000 0.981 539 R CA -0.963 55.119 56.100 -0.029 0.000 0.917 539 R CB 1.519 31.810 30.300 -0.015 0.000 1.202 539 R HN -0.132 nan 8.270 nan 0.000 0.469 540 L N 0.731 121.932 121.223 -0.036 0.000 2.365 540 L HA 0.437 4.798 4.340 0.036 0.000 0.273 540 L C 0.445 177.306 176.870 -0.015 0.000 1.000 540 L CA -0.603 54.212 54.840 -0.040 0.000 0.819 540 L CB 2.053 44.079 42.059 -0.055 0.000 1.284 540 L HN 0.745 nan 8.230 nan 0.000 0.418 541 T N -1.156 113.387 114.554 -0.020 0.000 2.816 541 T HA 0.486 4.858 4.350 0.036 0.000 0.282 541 T C 1.279 175.978 174.700 -0.002 0.000 0.993 541 T CA -0.084 62.009 62.100 -0.012 0.000 0.994 541 T CB 1.269 70.121 68.868 -0.026 0.000 1.025 541 T HN 0.632 nan 8.240 nan 0.000 0.529 542 A N 0.779 123.596 122.820 -0.006 0.000 1.902 542 A HA -0.089 4.253 4.320 0.036 0.000 0.217 542 A C 2.008 179.573 177.584 -0.032 0.000 1.181 542 A CA 1.699 53.730 52.037 -0.010 0.000 0.623 542 A CB -1.049 17.926 19.000 -0.041 0.000 0.818 542 A HN 0.889 nan 8.150 nan 0.000 0.443 543 D N -0.458 119.894 120.400 -0.081 0.000 2.117 543 D HA -0.147 4.515 4.640 0.036 0.000 0.197 543 D C 2.186 178.491 176.300 0.008 0.000 0.987 543 D CA 1.503 55.461 54.000 -0.070 0.000 0.829 543 D CB -0.385 40.351 40.800 -0.107 0.000 0.961 543 D HN 0.635 nan 8.370 nan 0.000 0.460 544 Q N 0.027 119.818 119.800 -0.014 0.000 2.119 544 Q HA 0.003 4.365 4.340 0.036 0.000 0.201 544 Q C 2.158 178.151 176.000 -0.011 0.000 0.972 544 Q CA 1.226 57.008 55.803 -0.034 0.000 0.847 544 Q CB -0.037 28.665 28.738 -0.060 0.000 0.903 544 Q HN 0.219 nan 8.270 nan 0.000 0.433 545 A N 0.712 123.568 122.820 0.059 0.000 1.930 545 A HA -0.185 4.157 4.320 0.036 0.000 0.217 545 A C 1.730 179.496 177.584 0.302 0.000 1.175 545 A CA 0.893 53.040 52.037 0.184 0.000 0.627 545 A CB -0.977 18.162 19.000 0.232 0.000 0.815 545 A HN 0.681 nan 8.150 nan 0.000 0.443 546 W N 1.225 122.535 121.300 0.016 0.000 2.388 546 W HA -0.145 4.540 4.660 0.042 0.000 0.294 546 W C 0.622 177.117 176.519 -0.040 0.000 1.212 546 W CA 1.875 59.203 57.345 -0.027 0.000 1.271 546 W CB -0.224 29.137 29.460 -0.165 0.000 1.126 546 W HN 0.393 nan 8.180 nan 0.000 0.535 547 D N 0.365 120.780 120.400 0.024 0.000 2.263 547 D HA -0.140 4.522 4.640 0.036 0.000 0.208 547 D C 2.235 178.375 176.300 -0.267 0.000 0.971 547 D CA 0.997 54.912 54.000 -0.142 0.000 0.867 547 D CB -0.415 40.317 40.800 -0.112 0.000 0.929 547 D HN 0.035 nan 8.370 nan 0.000 0.492 548 V N 0.992 120.757 119.914 -0.247 0.000 2.594 548 V HA -0.218 3.924 4.120 0.036 0.000 0.253 548 V C 2.362 178.239 176.094 -0.362 0.000 1.069 548 V CA 0.895 62.929 62.300 -0.445 0.000 1.082 548 V CB -0.360 30.935 31.823 -0.880 0.000 0.680 548 V HN 0.228 nan 8.190 nan 0.000 0.469 549 I N -0.124 120.330 120.570 -0.193 0.000 2.113 549 I HA -0.278 3.914 4.170 0.036 0.000 0.238 549 I C 2.739 178.648 176.117 -0.347 0.000 1.070 549 I CA 2.025 63.190 61.300 -0.226 0.000 1.332 549 I CB -0.539 37.170 38.000 -0.485 0.000 1.044 549 I HN 0.197 nan 8.210 nan 0.000 0.402 550 R N 0.638 120.740 120.500 -0.665 0.000 2.096 550 R HA -0.232 4.130 4.340 0.036 0.000 0.240 550 R C 2.425 178.421 176.300 -0.507 0.000 1.139 550 R CA 1.705 57.165 56.100 -1.067 0.000 0.952 550 R CB -0.092 29.465 30.300 -1.237 0.000 0.854 550 R HN 0.366 nan 8.270 nan 0.000 0.436 551 Q N -0.340 119.225 119.800 -0.391 0.000 2.046 551 Q HA -0.108 4.254 4.340 0.036 0.000 0.200 551 Q C 2.234 178.109 176.000 -0.208 0.000 0.975 551 Q CA 2.265 57.899 55.803 -0.281 0.000 0.836 551 Q CB -0.610 27.957 28.738 -0.284 0.000 0.896 551 Q HN 0.590 nan 8.270 nan 0.000 0.428 552 T N -0.929 113.492 114.554 -0.222 0.000 2.867 552 T HA -0.101 4.271 4.350 0.036 0.000 0.268 552 T C 2.087 176.816 174.700 0.050 0.000 1.057 552 T CA 1.478 63.524 62.100 -0.090 0.000 1.136 552 T CB -0.377 68.362 68.868 -0.216 0.000 0.874 552 T HN 0.313 nan 8.240 nan 0.000 0.466 553 S N 1.823 117.521 115.700 -0.004 0.000 2.419 553 S HA -0.052 4.440 4.470 0.036 0.000 0.233 553 S C 2.059 176.717 174.600 0.096 0.000 1.016 553 S CA 0.494 58.742 58.200 0.081 0.000 0.974 553 S CB -0.436 62.837 63.200 0.121 0.000 0.786 553 S HN 0.598 nan 8.310 nan 0.000 0.492 554 R N 0.096 120.616 120.500 0.034 0.000 2.397 554 R HA 0.305 4.667 4.340 0.036 0.000 0.241 554 R C 0.157 176.426 176.300 -0.052 0.000 0.914 554 R CA -0.108 56.004 56.100 0.021 0.000 1.071 554 R CB 0.142 30.433 30.300 -0.015 0.000 1.116 554 R HN 0.356 nan 8.270 nan 0.000 0.524 555 Q N 2.212 121.986 119.800 -0.045 0.000 2.296 555 Q HA -0.021 4.341 4.340 0.036 0.000 0.263 555 Q C -0.700 175.250 176.000 -0.085 0.000 1.026 555 Q CA 0.098 55.834 55.803 -0.113 0.000 0.912 555 Q CB 0.692 29.376 28.738 -0.090 0.000 1.198 555 Q HN -0.004 nan 8.270 nan 0.000 0.407 556 D N 4.146 124.447 120.400 -0.165 0.000 2.425 556 D HA -0.050 4.612 4.640 0.036 0.000 0.247 556 D C 0.224 176.485 176.300 -0.064 0.000 1.147 556 D CA 0.223 54.196 54.000 -0.044 0.000 0.879 556 D CB 0.854 41.666 40.800 0.021 0.000 1.179 556 D HN 0.763 nan 8.370 nan 0.000 0.456 557 L N 3.561 124.762 121.223 -0.036 0.000 2.509 557 L HA 0.036 4.397 4.340 0.036 0.000 0.222 557 L C 1.857 178.700 176.870 -0.044 0.000 1.123 557 L CA 0.032 54.819 54.840 -0.088 0.000 0.856 557 L CB -0.148 41.813 42.059 -0.162 0.000 0.985 557 L HN 0.394 nan 8.230 nan 0.000 0.456 558 N N -0.118 118.639 118.700 0.095 0.000 2.415 558 N HA -0.032 4.730 4.740 0.036 0.000 0.174 558 N C 1.801 177.450 175.510 0.232 0.000 1.048 558 N CA 0.369 53.566 53.050 0.245 0.000 0.895 558 N CB 0.394 39.186 38.487 0.508 0.000 1.036 558 N HN 0.158 nan 8.380 nan 0.000 0.449 559 L N 2.562 123.873 121.223 0.146 0.000 1.990 559 L HA -0.172 4.189 4.340 0.036 0.000 0.213 559 L C 2.516 179.395 176.870 0.014 0.000 1.072 559 L CA 1.782 56.677 54.840 0.092 0.000 0.755 559 L CB -0.519 41.512 42.059 -0.046 0.000 0.889 559 L HN 0.046 nan 8.230 nan 0.000 0.432 560 R N -0.628 119.829 120.500 -0.071 0.000 2.105 560 R HA -0.166 4.196 4.340 0.036 0.000 0.239 560 R C 2.244 178.473 176.300 -0.119 0.000 1.135 560 R CA 1.918 57.958 56.100 -0.100 0.000 0.967 560 R CB -0.415 29.805 30.300 -0.133 0.000 0.861 560 R HN 0.516 nan 8.270 nan 0.000 0.442 561 L N -0.544 120.540 121.223 -0.232 0.000 2.046 561 L HA -0.123 4.239 4.340 0.036 0.000 0.208 561 L C 1.613 178.268 176.870 -0.358 0.000 1.077 561 L CA 1.313 55.874 54.840 -0.463 0.000 0.747 561 L CB -0.283 41.197 42.059 -0.966 0.000 0.896 561 L HN 0.179 nan 8.230 nan 0.000 0.432 562 F N -1.900 118.151 119.950 0.167 0.000 2.678 562 F HA 0.104 4.652 4.527 0.035 0.000 0.305 562 F C 1.723 177.510 175.800 -0.023 0.000 1.090 562 F CA -0.319 57.767 58.000 0.143 0.000 1.272 562 F CB -0.143 38.971 39.000 0.191 0.000 1.060 562 F HN -0.132 nan 8.300 nan 0.000 0.576 563 L N 2.026 123.307 121.223 0.097 0.000 2.012 563 L HA -0.054 4.308 4.340 0.036 0.000 0.210 563 L C -0.673 176.205 176.870 0.013 0.000 1.073 563 L CA 2.301 57.151 54.840 0.017 0.000 0.748 563 L CB -1.637 40.426 42.059 0.006 0.000 0.891 563 L HN -0.093 nan 8.230 nan 0.000 0.431 564 P HA -0.125 nan 4.420 nan 0.000 0.215 564 P C 1.671 178.994 177.300 0.038 0.000 1.157 564 P CA 1.846 64.963 63.100 0.027 0.000 0.868 564 P CB -0.165 31.553 31.700 0.029 0.000 0.788 565 T N -0.255 114.352 114.554 0.090 0.000 2.684 565 T HA -0.114 4.258 4.350 0.036 0.000 0.267 565 T C 1.738 176.480 174.700 0.069 0.000 1.036 565 T CA 1.194 63.367 62.100 0.121 0.000 1.148 565 T CB -0.959 68.081 68.868 0.288 0.000 0.863 565 T HN 0.039 nan 8.240 nan 0.000 0.436 566 L N 0.550 121.766 121.223 -0.012 0.000 2.093 566 L HA -0.122 4.240 4.340 0.036 0.000 0.208 566 L C 2.853 179.687 176.870 -0.060 0.000 1.085 566 L CA 1.329 56.103 54.840 -0.110 0.000 0.755 566 L CB -0.513 41.377 42.059 -0.283 0.000 0.904 566 L HN 0.297 nan 8.230 nan 0.000 0.435 567 Q N -0.383 119.393 119.800 -0.039 0.000 2.079 567 Q HA -0.165 4.197 4.340 0.036 0.000 0.200 567 Q C 2.476 178.466 176.000 -0.018 0.000 0.974 567 Q CA 1.559 57.344 55.803 -0.030 0.000 0.840 567 Q CB -0.284 28.440 28.738 -0.023 0.000 0.898 567 Q HN 0.557 nan 8.270 nan 0.000 0.430 568 A N 1.108 123.924 122.820 -0.006 0.000 1.902 568 A HA -0.114 4.228 4.320 0.036 0.000 0.217 568 A C 2.291 179.874 177.584 -0.000 0.000 1.181 568 A CA 1.585 53.620 52.037 -0.003 0.000 0.623 568 A CB -0.826 18.174 19.000 0.001 0.000 0.818 568 A HN 0.394 nan 8.150 nan 0.000 0.443 569 A N -0.528 122.300 122.820 0.012 0.000 2.019 569 A HA -0.037 4.304 4.320 0.036 0.000 0.219 569 A C 2.171 179.761 177.584 0.011 0.000 1.164 569 A CA 2.225 54.276 52.037 0.025 0.000 0.644 569 A CB -0.920 18.119 19.000 0.066 0.000 0.805 569 A HN 0.777 nan 8.150 nan 0.000 0.449 570 T N -2.724 111.826 114.554 -0.007 0.000 3.069 570 T HA 0.085 4.456 4.350 0.036 0.000 0.252 570 T C 1.667 176.352 174.700 -0.025 0.000 1.053 570 T CA 0.857 62.945 62.100 -0.019 0.000 0.964 570 T CB -0.242 68.603 68.868 -0.037 0.000 1.005 570 T HN 0.556 nan 8.240 nan 0.000 0.532 571 S N 1.584 117.271 115.700 -0.020 0.000 2.400 571 S HA 0.015 4.507 4.470 0.036 0.000 0.232 571 S C 2.057 176.644 174.600 -0.022 0.000 1.025 571 S CA 1.049 59.236 58.200 -0.022 0.000 0.993 571 S CB -1.022 62.168 63.200 -0.018 0.000 0.808 571 S HN 0.633 nan 8.310 nan 0.000 0.478 572 G N 0.556 109.345 108.800 -0.019 0.000 3.233 572 G HA2 0.473 4.454 3.960 0.036 0.000 0.234 572 G HA3 0.473 4.454 3.960 0.036 0.000 0.234 572 G C 0.207 175.094 174.900 -0.021 0.000 1.137 572 G CA -0.532 44.556 45.100 -0.018 0.000 0.763 572 G HN 0.409 nan 8.290 nan 0.000 0.549 573 L N 1.672 122.879 121.223 -0.026 0.000 2.439 573 L HA 0.330 4.692 4.340 0.036 0.000 0.261 573 L C 1.316 178.162 176.870 -0.040 0.000 1.153 573 L CA -0.706 54.115 54.840 -0.032 0.000 0.808 573 L CB 0.958 42.994 42.059 -0.038 0.000 1.126 573 L HN 0.140 nan 8.230 nan 0.000 0.460 574 T N -2.131 112.398 114.554 -0.043 0.000 2.860 574 T HA -0.027 4.345 4.350 0.036 0.000 0.299 574 T C 0.771 175.434 174.700 -0.062 0.000 1.045 574 T CA -0.492 61.581 62.100 -0.046 0.000 1.071 574 T CB 1.215 70.058 68.868 -0.041 0.000 0.985 574 T HN 0.637 nan 8.240 nan 0.000 0.537 575 Q N 0.858 120.624 119.800 -0.058 0.000 2.181 575 Q HA -0.154 4.208 4.340 0.036 0.000 0.205 575 Q C 2.136 178.083 176.000 -0.088 0.000 0.980 575 Q CA 2.209 57.971 55.803 -0.069 0.000 0.862 575 Q CB -0.562 28.143 28.738 -0.055 0.000 0.905 575 Q HN 0.944 nan 8.270 nan 0.000 0.429 576 S N -0.313 115.338 115.700 -0.082 0.000 2.562 576 S HA -0.009 4.483 4.470 0.036 0.000 0.221 576 S C 0.537 175.056 174.600 -0.136 0.000 0.975 576 S CA -0.117 58.025 58.200 -0.096 0.000 0.918 576 S CB 0.082 63.243 63.200 -0.065 0.000 0.772 576 S HN 0.213 nan 8.310 nan 0.000 0.531 577 D N 3.346 123.666 120.400 -0.135 0.000 2.348 577 D HA 0.165 4.826 4.640 0.036 0.000 0.253 577 D C -1.459 174.681 176.300 -0.266 0.000 1.161 577 D CA -1.885 52.018 54.000 -0.162 0.000 0.876 577 D CB 1.701 42.437 40.800 -0.106 0.000 1.160 577 D HN 0.073 nan 8.370 nan 0.000 0.459 578 P HA -0.076 nan 4.420 nan 0.000 0.223 578 P C 1.061 178.068 177.300 -0.487 0.000 1.151 578 P CA 0.757 63.393 63.100 -0.772 0.000 0.787 578 P CB 0.474 31.232 31.700 -1.570 0.000 0.788 579 R N 0.053 120.406 120.500 -0.244 0.000 2.075 579 R HA -0.047 4.315 4.340 0.036 0.000 0.232 579 R C 2.697 178.937 176.300 -0.100 0.000 1.126 579 R CA 1.225 57.272 56.100 -0.088 0.000 0.963 579 R CB -0.625 29.666 30.300 -0.015 0.000 0.858 579 R HN 0.117 nan 8.270 nan 0.000 0.435 580 R N 0.746 121.173 120.500 -0.122 0.000 2.075 580 R HA -0.121 4.241 4.340 0.036 0.000 0.232 580 R C 2.037 178.257 176.300 -0.133 0.000 1.126 580 R CA 1.310 57.345 56.100 -0.108 0.000 0.963 580 R CB 0.093 30.335 30.300 -0.096 0.000 0.858 580 R HN 0.133 nan 8.270 nan 0.000 0.435 581 Q N 0.452 120.136 119.800 -0.193 0.000 2.224 581 Q HA -0.102 4.260 4.340 0.036 0.000 0.203 581 Q C 2.145 178.042 176.000 -0.172 0.000 0.970 581 Q CA 0.986 56.668 55.803 -0.201 0.000 0.865 581 Q CB -0.039 28.538 28.738 -0.268 0.000 0.922 581 Q HN 0.446 nan 8.270 nan 0.000 0.445 582 L N -0.496 120.642 121.223 -0.141 0.000 2.056 582 L HA -0.131 4.230 4.340 0.036 0.000 0.207 582 L C 2.263 179.091 176.870 -0.070 0.000 1.078 582 L CA 0.712 55.518 54.840 -0.057 0.000 0.749 582 L CB -0.357 41.730 42.059 0.048 0.000 0.901 582 L HN 0.016 nan 8.230 nan 0.000 0.433 583 V N -0.629 119.234 119.914 -0.086 0.000 2.548 583 V HA -0.178 3.964 4.120 0.036 0.000 0.249 583 V C 2.432 178.488 176.094 -0.065 0.000 1.055 583 V CA 1.299 63.548 62.300 -0.085 0.000 1.065 583 V CB -0.455 31.311 31.823 -0.095 0.000 0.681 583 V HN 0.410 nan 8.190 nan 0.000 0.462 584 E N 0.227 120.382 120.200 -0.075 0.000 2.110 584 E HA -0.162 4.210 4.350 0.036 0.000 0.193 584 E C 2.313 178.879 176.600 -0.057 0.000 0.988 584 E CA 1.712 58.073 56.400 -0.064 0.000 0.804 584 E CB -0.546 29.107 29.700 -0.078 0.000 0.745 584 E HN 0.581 nan 8.360 nan 0.000 0.458 585 T N 2.102 116.608 114.554 -0.081 0.000 2.708 585 T HA -0.092 4.279 4.350 0.036 0.000 0.266 585 T C 2.154 176.842 174.700 -0.020 0.000 1.037 585 T CA 0.841 62.886 62.100 -0.090 0.000 1.146 585 T CB -0.224 68.551 68.868 -0.154 0.000 0.865 585 T HN 0.092 nan 8.240 nan 0.000 0.435 586 L N 0.666 121.895 121.223 0.009 0.000 2.046 586 L HA -0.109 4.252 4.340 0.036 0.000 0.208 586 L C 2.933 179.885 176.870 0.138 0.000 1.077 586 L CA 1.224 56.139 54.840 0.124 0.000 0.747 586 L CB -1.177 40.928 42.059 0.077 0.000 0.896 586 L HN 0.274 nan 8.230 nan 0.000 0.432 587 T N -0.578 114.006 114.554 0.050 0.000 2.803 587 T HA -0.181 4.191 4.350 0.036 0.000 0.269 587 T C 1.954 176.681 174.700 0.045 0.000 1.052 587 T CA 1.189 63.307 62.100 0.030 0.000 1.136 587 T CB -0.191 68.674 68.868 -0.005 0.000 0.864 587 T HN 0.298 nan 8.240 nan 0.000 0.467 588 R N -0.955 119.580 120.500 0.058 0.000 2.235 588 R HA 0.017 4.379 4.340 0.036 0.000 0.213 588 R C 0.379 176.767 176.300 0.145 0.000 1.059 588 R CA 0.231 56.369 56.100 0.064 0.000 0.997 588 R CB 0.067 30.385 30.300 0.031 0.000 0.884 588 R HN 0.328 nan 8.270 nan 0.000 0.462 589 W N 2.499 123.765 121.300 -0.057 0.000 2.365 589 W HA 0.074 4.756 4.660 0.036 0.000 0.316 589 W C 0.233 176.716 176.519 -0.059 0.000 1.164 589 W CA -1.566 55.744 57.345 -0.058 0.000 1.204 589 W CB 0.945 30.370 29.460 -0.058 0.000 1.213 589 W HN 0.057 nan 8.180 nan 0.000 0.539 590 D N 1.775 121.975 120.400 -0.333 0.000 2.340 590 D HA 0.121 4.783 4.640 0.036 0.000 0.220 590 D C 1.606 177.390 176.300 -0.860 0.000 1.039 590 D CA 0.645 54.376 54.000 -0.449 0.000 0.866 590 D CB -0.237 40.392 40.800 -0.285 0.000 0.913 590 D HN 0.731 nan 8.370 nan 0.000 0.523 591 G N 0.139 107.761 108.800 -1.964 0.000 2.159 591 G HA2 -0.229 3.753 3.960 0.036 0.000 0.256 591 G HA3 -0.229 3.753 3.960 0.036 0.000 0.256 591 G C -0.031 174.164 174.900 -1.175 0.000 0.977 591 G CA 0.093 43.870 45.100 -2.205 0.000 0.652 591 G HN 0.351 nan 8.290 nan 0.000 0.531 592 I N 1.718 121.851 120.570 -0.729 0.000 2.337 592 I HA 0.215 4.407 4.170 0.036 0.000 0.291 592 I C 0.085 176.189 176.117 -0.023 0.000 1.046 592 I CA -0.754 60.382 61.300 -0.274 0.000 1.324 592 I CB 0.529 38.416 38.000 -0.188 0.000 1.409 592 I HN 0.029 nan 8.210 nan 0.000 0.494 593 N N 7.635 126.281 118.700 -0.091 0.000 2.514 593 N HA 0.482 5.244 4.740 0.036 0.000 0.277 593 N C -0.601 174.877 175.510 -0.054 0.000 1.126 593 N CA -0.174 52.734 53.050 -0.237 0.000 0.978 593 N CB 1.894 39.753 38.487 -1.046 0.000 1.106 593 N HN 0.432 nan 8.380 nan 0.000 0.461 594 L N 2.061 123.335 121.223 0.085 0.000 2.401 594 L HA 0.475 4.837 4.340 0.036 0.000 0.266 594 L C -0.084 177.019 176.870 0.389 0.000 0.991 594 L CA -0.826 54.147 54.840 0.223 0.000 0.818 594 L CB 2.090 44.239 42.059 0.150 0.000 1.321 594 L HN 0.209 nan 8.230 nan 0.000 0.413 595 L N 2.507 123.942 121.223 0.354 0.000 2.426 595 L HA 0.216 4.578 4.340 0.036 0.000 0.271 595 L C 0.494 177.473 176.870 0.182 0.000 1.169 595 L CA -0.337 54.674 54.840 0.285 0.000 0.836 595 L CB 0.322 42.490 42.059 0.181 0.000 1.112 595 L HN 0.613 nan 8.230 nan 0.000 0.465 596 N N 1.583 120.371 118.700 0.147 0.000 2.288 596 N HA -0.060 4.702 4.740 0.036 0.000 0.237 596 N C 0.591 176.144 175.510 0.072 0.000 1.311 596 N CA -0.185 52.922 53.050 0.095 0.000 0.909 596 N CB 0.501 39.033 38.487 0.076 0.000 1.167 596 N HN 0.612 nan 8.380 nan 0.000 0.476 597 D N -0.679 119.754 120.400 0.055 0.000 2.348 597 D HA -0.152 4.510 4.640 0.036 0.000 0.216 597 D C 0.629 176.949 176.300 0.034 0.000 0.970 597 D CA 0.694 54.720 54.000 0.044 0.000 0.889 597 D CB -0.280 40.543 40.800 0.038 0.000 0.912 597 D HN 0.550 nan 8.370 nan 0.000 0.524 598 D N 0.040 120.458 120.400 0.030 0.000 2.310 598 D HA 0.005 4.667 4.640 0.036 0.000 0.212 598 D C 1.840 178.146 176.300 0.010 0.000 0.965 598 D CA 0.951 54.961 54.000 0.017 0.000 0.879 598 D CB -0.910 39.898 40.800 0.013 0.000 0.921 598 D HN 0.346 nan 8.370 nan 0.000 0.510 599 G N 0.201 109.012 108.800 0.017 0.000 2.179 599 G HA2 -0.312 3.669 3.960 0.036 0.000 0.257 599 G HA3 -0.312 3.669 3.960 0.036 0.000 0.257 599 G C 0.986 175.873 174.900 -0.022 0.000 1.010 599 G CA 0.701 45.808 45.100 0.011 0.000 0.736 599 G HN 0.391 nan 8.290 nan 0.000 0.513 600 K N -1.023 119.352 120.400 -0.041 0.000 2.556 600 K HA 0.165 4.507 4.320 0.036 0.000 0.201 600 K C 1.277 177.789 176.600 -0.147 0.000 1.423 600 K CA 1.419 57.655 56.287 -0.086 0.000 1.010 600 K CB 0.209 32.674 32.500 -0.058 0.000 1.409 600 K HN 0.727 nan 8.250 nan 0.000 0.538 601 T N -1.739 112.763 114.554 -0.086 0.000 2.950 601 T HA 0.505 4.877 4.350 0.036 0.000 0.288 601 T C -0.370 174.331 174.700 0.001 0.000 1.035 601 T CA -0.748 61.302 62.100 -0.084 0.000 1.028 601 T CB 1.595 70.464 68.868 0.001 0.000 1.109 601 T HN -0.049 nan 8.240 nan 0.000 0.514 602 W N 1.258 122.577 121.300 0.031 0.000 2.381 602 W HA 0.360 5.039 4.660 0.032 0.000 0.329 602 W C 1.599 178.117 176.519 -0.002 0.000 1.157 602 W CA -1.131 56.234 57.345 0.034 0.000 1.240 602 W CB 0.841 30.328 29.460 0.045 0.000 1.199 602 W HN 0.927 nan 8.180 nan 0.000 0.579 603 Q N 0.653 120.610 119.800 0.262 0.000 2.124 603 Q HA -0.169 4.192 4.340 0.036 0.000 0.202 603 Q C 0.398 176.401 176.000 0.006 0.000 0.977 603 Q CA 1.175 57.045 55.803 0.112 0.000 0.850 603 Q CB 0.203 29.000 28.738 0.099 0.000 0.901 603 Q HN 0.301 nan 8.270 nan 0.000 0.429 604 Q N -0.538 119.212 119.800 -0.085 0.000 2.348 604 Q HA 0.238 4.600 4.340 0.036 0.000 0.271 604 Q C -2.056 173.741 176.000 -0.338 0.000 1.067 604 Q CA -1.985 53.614 55.803 -0.341 0.000 0.839 604 Q CB 1.253 29.522 28.738 -0.782 0.000 1.354 604 Q HN -0.013 nan 8.270 nan 0.000 0.447 605 P HA 0.089 nan 4.420 nan 0.000 0.268 605 P C 0.859 177.999 177.300 -0.267 0.000 1.329 605 P CA 0.237 63.230 63.100 -0.178 0.000 0.899 605 P CB 0.332 32.052 31.700 0.032 0.000 1.378 606 G N 1.163 109.551 108.800 -0.687 0.000 2.476 606 G HA2 -0.270 3.711 3.960 0.036 0.000 0.218 606 G HA3 -0.270 3.711 3.960 0.036 0.000 0.218 606 G C 1.664 176.485 174.900 -0.130 0.000 1.164 606 G CA 0.921 45.680 45.100 -0.567 0.000 0.768 606 G HN 0.221 nan 8.290 nan 0.000 0.560 607 S N 1.009 116.663 115.700 -0.077 0.000 2.359 607 S HA -0.060 4.432 4.470 0.036 0.000 0.224 607 S C 2.812 177.307 174.600 -0.174 0.000 1.035 607 S CA 1.336 59.566 58.200 0.049 0.000 1.018 607 S CB -0.462 62.861 63.200 0.205 0.000 0.876 607 S HN 0.629 nan 8.310 nan 0.000 0.448 608 A N 1.450 124.248 122.820 -0.036 0.000 1.883 608 A HA -0.089 4.253 4.320 0.036 0.000 0.217 608 A C 2.078 179.647 177.584 -0.024 0.000 1.186 608 A CA 1.366 53.383 52.037 -0.034 0.000 0.624 608 A CB -0.788 18.225 19.000 0.021 0.000 0.822 608 A HN 0.485 nan 8.150 nan 0.000 0.444 609 I N -0.420 120.169 120.570 0.033 0.000 2.163 609 I HA -0.298 3.894 4.170 0.036 0.000 0.243 609 I C 2.428 178.612 176.117 0.111 0.000 1.085 609 I CA 1.392 62.757 61.300 0.108 0.000 1.347 609 I CB -0.378 37.684 38.000 0.104 0.000 1.044 609 I HN 0.300 nan 8.210 nan 0.000 0.408 610 L N 0.410 121.665 121.223 0.054 0.000 2.083 610 L HA -0.239 4.123 4.340 0.036 0.000 0.209 610 L C 2.414 179.324 176.870 0.067 0.000 1.083 610 L CA 1.342 56.265 54.840 0.138 0.000 0.752 610 L CB -0.759 41.423 42.059 0.205 0.000 0.899 610 L HN 0.365 nan 8.230 nan 0.000 0.433 611 N N 0.313 118.817 118.700 -0.327 0.000 2.025 611 N HA -0.168 4.594 4.740 0.036 0.000 0.194 611 N C 1.714 177.236 175.510 0.020 0.000 1.044 611 N CA 1.870 54.754 53.050 -0.277 0.000 0.851 611 N CB -0.345 37.895 38.487 -0.411 0.000 1.036 611 N HN 0.046 nan 8.380 nan 0.000 0.422 612 V N -0.396 119.541 119.914 0.039 0.000 2.343 612 V HA -0.177 3.965 4.120 0.036 0.000 0.247 612 V C 2.039 178.207 176.094 0.124 0.000 1.051 612 V CA 1.857 64.206 62.300 0.081 0.000 1.036 612 V CB -0.897 30.980 31.823 0.090 0.000 0.654 612 V HN 0.502 nan 8.190 nan 0.000 0.451 613 W N 0.477 121.783 121.300 0.010 0.000 2.355 613 W HA -0.201 4.479 4.660 0.034 0.000 0.309 613 W C 2.156 178.661 176.519 -0.024 0.000 1.206 613 W CA 1.809 59.162 57.345 0.013 0.000 1.284 613 W CB -0.338 29.138 29.460 0.026 0.000 1.145 613 W HN 0.216 nan 8.180 nan 0.000 0.502 614 L N 0.729 121.979 121.223 0.045 0.000 2.093 614 L HA -0.110 4.252 4.340 0.036 0.000 0.208 614 L C 2.308 179.051 176.870 -0.211 0.000 1.085 614 L CA 2.697 57.396 54.840 -0.234 0.000 0.755 614 L CB -1.320 40.791 42.059 0.086 0.000 0.904 614 L HN -0.042 nan 8.230 nan 0.000 0.435 615 T N -1.418 113.098 114.554 -0.063 0.000 2.684 615 T HA -0.207 4.165 4.350 0.036 0.000 0.267 615 T C 2.074 176.705 174.700 -0.115 0.000 1.036 615 T CA 1.682 63.755 62.100 -0.045 0.000 1.148 615 T CB -0.425 68.450 68.868 0.013 0.000 0.863 615 T HN 0.462 nan 8.240 nan 0.000 0.436 616 S N 0.500 116.108 115.700 -0.153 0.000 2.356 616 S HA -0.107 4.385 4.470 0.036 0.000 0.223 616 S C 2.173 176.604 174.600 -0.281 0.000 1.032 616 S CA 1.000 59.094 58.200 -0.177 0.000 1.005 616 S CB -0.363 62.751 63.200 -0.143 0.000 0.867 616 S HN 0.211 nan 8.310 nan 0.000 0.449 617 M N 1.011 120.307 119.600 -0.506 0.000 2.080 617 M HA -0.057 4.445 4.480 0.036 0.000 0.260 617 M C 2.185 178.273 176.300 -0.353 0.000 1.068 617 M CA 1.412 56.380 55.300 -0.552 0.000 1.109 617 M CB -1.538 30.493 32.600 -0.949 0.000 1.342 617 M HN 0.378 nan 8.290 nan 0.000 0.405 618 L N -0.589 120.471 121.223 -0.271 0.000 2.093 618 L HA -0.202 4.160 4.340 0.036 0.000 0.208 618 L C 2.571 179.375 176.870 -0.111 0.000 1.085 618 L CA 1.063 55.813 54.840 -0.150 0.000 0.755 618 L CB -0.682 41.342 42.059 -0.060 0.000 0.904 618 L HN 0.342 nan 8.230 nan 0.000 0.435 619 K N 0.631 120.967 120.400 -0.107 0.000 2.097 619 K HA -0.173 4.169 4.320 0.036 0.000 0.206 619 K C 2.196 178.737 176.600 -0.098 0.000 1.049 619 K CA 1.335 57.577 56.287 -0.075 0.000 0.933 619 K CB 0.078 32.540 32.500 -0.064 0.000 0.717 619 K HN 0.227 nan 8.250 nan 0.000 0.442 620 R N -0.368 120.047 120.500 -0.142 0.000 2.236 620 R HA -0.030 4.331 4.340 0.036 0.000 0.208 620 R C 1.860 178.034 176.300 -0.209 0.000 1.036 620 R CA 1.483 57.492 56.100 -0.150 0.000 1.001 620 R CB 0.194 30.401 30.300 -0.155 0.000 0.896 620 R HN 0.446 nan 8.270 nan 0.000 0.464 621 T N -3.341 111.058 114.554 -0.258 0.000 3.518 621 T HA 0.082 4.454 4.350 0.036 0.000 0.211 621 T C 1.815 176.383 174.700 -0.220 0.000 0.940 621 T CA 0.100 61.994 62.100 -0.344 0.000 1.307 621 T CB -0.609 67.924 68.868 -0.558 0.000 1.392 621 T HN -0.148 nan 8.240 nan 0.000 0.382 622 V N 2.358 122.168 119.914 -0.173 0.000 2.295 622 V HA -0.126 4.016 4.120 0.036 0.000 0.246 622 V C 2.966 179.011 176.094 -0.083 0.000 1.049 622 V CA 1.683 63.907 62.300 -0.127 0.000 1.024 622 V CB -1.119 30.666 31.823 -0.063 0.000 0.648 622 V HN 0.430 nan 8.190 nan 0.000 0.447 623 V N 0.662 120.562 119.914 -0.024 0.000 2.282 623 V HA -0.305 3.837 4.120 0.036 0.000 0.249 623 V C 2.743 178.821 176.094 -0.027 0.000 1.057 623 V CA 2.269 64.577 62.300 0.014 0.000 1.032 623 V CB -1.255 30.578 31.823 0.017 0.000 0.645 623 V HN 0.576 nan 8.190 nan 0.000 0.447 624 A N -0.460 122.324 122.820 -0.060 0.000 2.070 624 A HA 0.048 4.389 4.320 0.036 0.000 0.220 624 A C 2.201 179.745 177.584 -0.065 0.000 1.159 624 A CA 1.697 53.698 52.037 -0.060 0.000 0.656 624 A CB -0.475 18.482 19.000 -0.072 0.000 0.800 624 A HN 0.607 nan 8.150 nan 0.000 0.453 625 A N -1.058 121.711 122.820 -0.085 0.000 2.218 625 A HA 0.466 4.808 4.320 0.036 0.000 0.209 625 A C 0.558 178.086 177.584 -0.093 0.000 1.168 625 A CA 0.346 52.329 52.037 -0.091 0.000 0.804 625 A CB 0.031 18.962 19.000 -0.115 0.000 0.834 625 A HN 0.248 nan 8.150 nan 0.000 0.482 626 V N 2.371 122.237 119.914 -0.080 0.000 2.459 626 V HA 0.334 4.476 4.120 0.036 0.000 0.295 626 V C -2.460 173.622 176.094 -0.020 0.000 1.029 626 V CA -2.032 60.229 62.300 -0.065 0.000 0.874 626 V CB 1.716 33.508 31.823 -0.052 0.000 0.985 626 V HN 0.211 nan 8.190 nan 0.000 0.438 627 P HA 0.187 nan 4.420 nan 0.000 0.271 627 P C -0.380 176.954 177.300 0.055 0.000 1.216 627 P CA -0.171 62.936 63.100 0.012 0.000 0.776 627 P CB 0.526 32.231 31.700 0.008 0.000 0.881 628 M N 4.208 123.811 119.600 0.005 0.000 2.243 628 M HA 0.124 4.626 4.480 0.036 0.000 0.341 628 M C -1.129 175.122 176.300 -0.082 0.000 1.130 628 M CA -1.093 54.175 55.300 -0.054 0.000 1.162 628 M CB 0.267 32.834 32.600 -0.054 0.000 1.497 628 M HN 0.284 nan 8.290 nan 0.000 0.456 629 P HA 0.127 nan 4.420 nan 0.000 0.261 629 P C 0.404 177.342 177.300 -0.603 0.000 1.352 629 P CA 0.444 63.317 63.100 -0.378 0.000 0.891 629 P CB -0.045 31.419 31.700 -0.394 0.000 1.383 630 F N 1.978 121.625 119.950 -0.504 0.000 2.604 630 F HA -0.093 4.455 4.527 0.034 0.000 0.298 630 F C 2.063 177.642 175.800 -0.369 0.000 1.131 630 F CA 1.012 58.498 58.000 -0.857 0.000 1.457 630 F CB -0.682 37.853 39.000 -0.776 0.000 1.095 630 F HN 0.005 nan 8.300 nan 0.000 0.574 631 D N 0.066 120.460 120.400 -0.010 0.000 2.218 631 D HA -0.178 4.484 4.640 0.036 0.000 0.204 631 D C 1.484 177.868 176.300 0.141 0.000 0.976 631 D CA 0.911 54.979 54.000 0.114 0.000 0.853 631 D CB -0.437 40.389 40.800 0.042 0.000 0.939 631 D HN 0.074 nan 8.370 nan 0.000 0.481 632 K N -0.268 120.159 120.400 0.045 0.000 2.555 632 K HA -0.030 4.311 4.320 0.036 0.000 0.193 632 K C 1.176 177.933 176.600 0.262 0.000 1.032 632 K CA 0.052 56.407 56.287 0.113 0.000 1.004 632 K CB -0.536 32.005 32.500 0.068 0.000 0.804 632 K HN 0.364 nan 8.250 nan 0.000 0.496 633 W N -0.717 120.538 121.300 -0.074 0.000 3.003 633 W HA 0.073 4.761 4.660 0.048 0.000 0.257 633 W C 0.448 176.697 176.519 -0.451 0.000 1.308 633 W CA 0.086 57.278 57.345 -0.256 0.000 1.529 633 W CB -0.212 28.944 29.460 -0.506 0.000 1.115 633 W HN 0.062 nan 8.180 nan 0.000 0.659 634 Y N -0.697 119.786 120.300 0.305 0.000 2.675 634 Y HA 0.075 4.648 4.550 0.039 0.000 0.248 634 Y C 2.068 178.036 175.900 0.113 0.000 1.161 634 Y CA 0.240 58.459 58.100 0.198 0.000 1.203 634 Y CB -0.422 38.131 38.460 0.156 0.000 1.262 634 Y HN -0.141 nan 8.280 nan 0.000 0.544 635 S N -0.589 115.219 115.700 0.180 0.000 2.486 635 S HA 0.327 4.819 4.470 0.036 0.000 0.220 635 S C 1.203 175.855 174.600 0.087 0.000 1.011 635 S CA 0.088 58.356 58.200 0.113 0.000 0.921 635 S CB -0.110 63.143 63.200 0.088 0.000 0.785 635 S HN 0.180 nan 8.310 nan 0.000 0.517 636 A N 2.294 125.169 122.820 0.091 0.000 2.440 636 A HA 0.536 4.878 4.320 0.036 0.000 0.251 636 A C 1.416 179.055 177.584 0.092 0.000 1.089 636 A CA 0.086 52.172 52.037 0.082 0.000 0.779 636 A CB 0.263 19.301 19.000 0.063 0.000 1.022 636 A HN 0.555 nan 8.150 nan 0.000 0.492 637 S N 1.986 117.761 115.700 0.125 0.000 2.436 637 S HA 0.310 4.802 4.470 0.036 0.000 0.228 637 S C 1.445 176.119 174.600 0.123 0.000 1.014 637 S CA 1.013 59.326 58.200 0.188 0.000 0.950 637 S CB -0.119 63.288 63.200 0.346 0.000 0.784 637 S HN 2.512 nan 8.310 nan 0.000 0.504 638 G N -0.216 108.627 108.800 0.071 0.000 2.195 638 G HA2 -0.255 3.727 3.960 0.036 0.000 0.224 638 G HA3 -0.255 3.727 3.960 0.036 0.000 0.224 638 G C 0.466 175.309 174.900 -0.096 0.000 0.990 638 G CA 0.265 45.329 45.100 -0.060 0.000 0.639 638 G HN 0.540 nan 8.290 nan 0.000 0.514 639 Y N 1.023 121.366 120.300 0.072 0.000 2.476 639 Y HA 0.305 4.881 4.550 0.043 0.000 0.283 639 Y C 1.461 177.397 175.900 0.060 0.000 1.109 639 Y CA 0.502 58.655 58.100 0.088 0.000 1.246 639 Y CB 0.344 38.881 38.460 0.129 0.000 1.068 639 Y HN 0.129 nan 8.280 nan 0.000 0.552 640 E N 1.278 121.598 120.200 0.201 0.000 2.417 640 E HA 0.046 4.418 4.350 0.036 0.000 0.261 640 E C 0.169 176.810 176.600 0.067 0.000 1.000 640 E CA 0.459 56.931 56.400 0.119 0.000 0.919 640 E CB 1.228 30.983 29.700 0.092 0.000 0.955 640 E HN 0.118 nan 8.360 nan 0.000 0.455 641 T N 1.001 115.582 114.554 0.045 0.000 2.626 641 T HA 0.530 4.902 4.350 0.036 0.000 0.279 641 T C -0.460 174.244 174.700 0.006 0.000 0.983 641 T CA -0.199 61.907 62.100 0.009 0.000 1.059 641 T CB 1.329 70.179 68.868 -0.030 0.000 1.396 641 T HN 0.535 nan 8.240 nan 0.000 0.519 642 T N -0.821 113.732 114.554 -0.002 0.000 2.905 642 T HA 0.450 4.822 4.350 0.036 0.000 0.283 642 T C 0.968 175.665 174.700 -0.004 0.000 1.031 642 T CA -0.556 61.547 62.100 0.005 0.000 1.002 642 T CB 1.226 70.107 68.868 0.021 0.000 1.200 642 T HN 0.576 nan 8.240 nan 0.000 0.560 643 Q N -0.112 119.689 119.800 0.002 0.000 2.135 643 Q HA -0.112 4.249 4.340 0.036 0.000 0.204 643 Q C 1.309 177.321 176.000 0.019 0.000 0.981 643 Q CA 1.779 57.580 55.803 -0.004 0.000 0.856 643 Q CB -0.163 28.573 28.738 -0.004 0.000 0.902 643 Q HN 0.623 nan 8.270 nan 0.000 0.425 644 D N -0.610 119.822 120.400 0.054 0.000 2.348 644 D HA 0.087 4.749 4.640 0.036 0.000 0.216 644 D C 0.710 177.034 176.300 0.041 0.000 0.970 644 D CA 1.072 55.131 54.000 0.099 0.000 0.889 644 D CB 0.085 40.956 40.800 0.118 0.000 0.912 644 D HN 0.333 nan 8.370 nan 0.000 0.524 645 G N 0.546 109.344 108.800 -0.004 0.000 2.757 645 G HA2 -0.182 3.799 3.960 0.036 0.000 0.638 645 G HA3 -0.182 3.799 3.960 0.036 0.000 0.638 645 G C -2.611 172.249 174.900 -0.067 0.000 1.344 645 G CA -1.119 43.940 45.100 -0.067 0.000 0.855 645 G HN -0.042 nan 8.290 nan 0.000 0.537 646 P HA 0.178 nan 4.420 nan 0.000 0.265 646 P C 1.277 178.668 177.300 0.152 0.000 1.187 646 P CA 0.910 63.958 63.100 -0.087 0.000 0.766 646 P CB 0.457 31.955 31.700 -0.338 0.000 0.820 647 T N -0.455 114.200 114.554 0.169 0.000 3.113 647 T HA 0.310 4.682 4.350 0.036 0.000 0.256 647 T C 0.892 175.745 174.700 0.256 0.000 1.131 647 T CA 0.591 62.820 62.100 0.215 0.000 1.074 647 T CB -0.252 68.708 68.868 0.153 0.000 0.944 647 T HN 0.506 nan 8.240 nan 0.000 0.516 648 G N 1.113 110.102 108.800 0.314 0.000 2.772 648 G HA2 0.501 4.483 3.960 0.036 0.000 0.284 648 G HA3 0.501 4.483 3.960 0.036 0.000 0.284 648 G C -0.623 174.508 174.900 0.385 0.000 1.217 648 G CA -0.196 45.019 45.100 0.192 0.000 0.831 648 G HN 0.484 nan 8.290 nan 0.000 0.523 649 S N -0.929 114.913 115.700 0.236 0.000 2.608 649 S HA 0.613 5.105 4.470 0.036 0.000 0.261 649 S C 0.000 174.745 174.600 0.241 0.000 1.314 649 S CA -0.318 58.082 58.200 0.334 0.000 0.992 649 S CB 0.660 64.016 63.200 0.260 0.000 0.935 649 S HN 0.558 nan 8.310 nan 0.000 0.564 650 L N 1.873 123.231 121.223 0.226 0.000 2.325 650 L HA 0.588 4.950 4.340 0.036 0.000 0.278 650 L C 0.170 176.953 176.870 -0.146 0.000 1.023 650 L CA -0.808 54.054 54.840 0.035 0.000 0.811 650 L CB 1.453 43.541 42.059 0.049 0.000 1.249 650 L HN 0.712 nan 8.230 nan 0.000 0.431 651 N N 1.282 119.865 118.700 -0.195 0.000 2.629 651 N HA 0.536 5.297 4.740 0.036 0.000 0.279 651 N C -0.929 174.439 175.510 -0.236 0.000 1.344 651 N CA -0.653 52.223 53.050 -0.289 0.000 0.789 651 N CB 1.819 40.137 38.487 -0.281 0.000 1.508 651 N HN 0.381 nan 8.380 nan 0.000 0.516 652 I N 1.240 121.672 120.570 -0.231 0.000 2.556 652 I HA 0.072 4.263 4.170 0.036 0.000 0.284 652 I C 1.042 177.096 176.117 -0.105 0.000 1.114 652 I CA -0.182 61.036 61.300 -0.137 0.000 1.418 652 I CB 0.629 38.549 38.000 -0.134 0.000 1.394 652 I HN 0.497 nan 8.210 nan 0.000 0.552 653 S N 5.045 120.724 115.700 -0.035 0.000 2.589 653 S HA 0.060 4.552 4.470 0.036 0.000 0.265 653 S C 1.065 175.675 174.600 0.018 0.000 1.342 653 S CA -0.660 57.530 58.200 -0.017 0.000 1.005 653 S CB 1.560 64.779 63.200 0.031 0.000 0.909 653 S HN 0.538 nan 8.310 nan 0.000 0.555 654 V N 2.687 122.611 119.914 0.017 0.000 2.343 654 V HA 0.005 4.147 4.120 0.036 0.000 0.247 654 V C 2.284 178.511 176.094 0.222 0.000 1.051 654 V CA 2.670 65.022 62.300 0.087 0.000 1.036 654 V CB -1.483 30.388 31.823 0.079 0.000 0.654 654 V HN 1.081 nan 8.190 nan 0.000 0.451 655 G N -0.888 108.067 108.800 0.257 0.000 2.418 655 G HA2 -0.207 3.775 3.960 0.036 0.000 0.217 655 G HA3 -0.207 3.775 3.960 0.036 0.000 0.217 655 G C 1.776 176.803 174.900 0.211 0.000 1.158 655 G CA 0.989 46.262 45.100 0.288 0.000 0.771 655 G HN 0.755 nan 8.290 nan 0.000 0.545 656 A N 0.744 123.688 122.820 0.206 0.000 1.933 656 A HA 0.001 4.342 4.320 0.036 0.000 0.218 656 A C 2.302 180.103 177.584 0.362 0.000 1.175 656 A CA 1.917 54.146 52.037 0.320 0.000 0.628 656 A CB -0.321 18.895 19.000 0.359 0.000 0.814 656 A HN 0.381 nan 8.150 nan 0.000 0.444 657 K N -0.576 119.956 120.400 0.220 0.000 2.097 657 K HA -0.039 4.303 4.320 0.036 0.000 0.205 657 K C 1.768 178.511 176.600 0.237 0.000 1.050 657 K CA 1.450 57.848 56.287 0.185 0.000 0.938 657 K CB -0.337 32.212 32.500 0.083 0.000 0.718 657 K HN 0.538 nan 8.250 nan 0.000 0.442 658 I N 0.902 121.596 120.570 0.205 0.000 2.252 658 I HA -0.266 3.926 4.170 0.036 0.000 0.245 658 I C 2.303 178.527 176.117 0.178 0.000 1.102 658 I CA 0.649 62.046 61.300 0.161 0.000 1.385 658 I CB -0.183 37.881 38.000 0.106 0.000 1.064 658 I HN 0.095 nan 8.210 nan 0.000 0.414 659 L N 0.065 121.420 121.223 0.220 0.000 2.046 659 L HA -0.267 4.095 4.340 0.036 0.000 0.208 659 L C 2.477 179.582 176.870 0.392 0.000 1.077 659 L CA 1.870 56.860 54.840 0.249 0.000 0.747 659 L CB -0.938 41.250 42.059 0.215 0.000 0.896 659 L HN 0.233 nan 8.230 nan 0.000 0.432 660 Y N 0.558 121.063 120.300 0.342 0.000 2.165 660 Y HA -0.254 4.319 4.550 0.039 0.000 0.286 660 Y C 2.438 178.430 175.900 0.153 0.000 1.155 660 Y CA 2.145 60.382 58.100 0.229 0.000 1.164 660 Y CB -0.103 38.380 38.460 0.039 0.000 0.978 660 Y HN 0.307 nan 8.280 nan 0.000 0.513 661 E N 0.242 120.530 120.200 0.146 0.000 2.085 661 E HA -0.231 4.140 4.350 0.036 0.000 0.194 661 E C 2.439 179.051 176.600 0.020 0.000 0.994 661 E CA 1.214 57.639 56.400 0.042 0.000 0.801 661 E CB -0.842 28.921 29.700 0.104 0.000 0.743 661 E HN 0.577 nan 8.360 nan 0.000 0.453 662 A N 1.370 124.256 122.820 0.110 0.000 1.902 662 A HA -0.151 4.191 4.320 0.036 0.000 0.217 662 A C 2.524 180.209 177.584 0.168 0.000 1.181 662 A CA 2.051 54.195 52.037 0.179 0.000 0.623 662 A CB -0.798 18.372 19.000 0.284 0.000 0.818 662 A HN 0.220 nan 8.150 nan 0.000 0.443 663 V N -3.067 116.950 119.914 0.171 0.000 2.970 663 V HA -0.118 4.024 4.120 0.036 0.000 0.260 663 V C 1.784 177.832 176.094 -0.075 0.000 1.100 663 V CA 1.693 64.049 62.300 0.093 0.000 1.122 663 V CB -0.758 31.213 31.823 0.247 0.000 0.721 663 V HN 0.453 nan 8.190 nan 0.000 0.483 664 Q N 1.146 120.828 119.800 -0.197 0.000 2.436 664 Q HA 0.173 4.535 4.340 0.036 0.000 0.209 664 Q C 1.719 177.657 176.000 -0.103 0.000 0.965 664 Q CA 1.030 56.701 55.803 -0.220 0.000 0.910 664 Q CB -0.233 28.312 28.738 -0.322 0.000 0.980 664 Q HN 0.936 nan 8.270 nan 0.000 0.491 665 G N 2.234 110.996 108.800 -0.063 0.000 2.574 665 G HA2 -0.404 3.577 3.960 0.036 0.000 0.286 665 G HA3 -0.404 3.577 3.960 0.036 0.000 0.286 665 G C 0.285 175.169 174.900 -0.027 0.000 1.212 665 G CA 0.547 45.623 45.100 -0.040 0.000 0.979 665 G HN 0.495 nan 8.290 nan 0.000 0.557 666 D N 0.652 121.038 120.400 -0.023 0.000 2.363 666 D HA 0.074 4.736 4.640 0.036 0.000 0.226 666 D C 1.801 178.093 176.300 -0.013 0.000 1.020 666 D CA 1.345 55.337 54.000 -0.013 0.000 0.892 666 D CB 0.013 40.807 40.800 -0.010 0.000 0.900 666 D HN 0.527 nan 8.370 nan 0.000 0.531 667 K N 0.094 120.480 120.400 -0.024 0.000 2.217 667 K HA -0.025 4.317 4.320 0.036 0.000 0.202 667 K C 0.956 177.548 176.600 -0.012 0.000 1.051 667 K CA 0.248 56.523 56.287 -0.020 0.000 0.952 667 K CB -0.122 32.358 32.500 -0.034 0.000 0.736 667 K HN 0.160 nan 8.250 nan 0.000 0.453 668 S N 1.893 117.582 115.700 -0.019 0.000 2.565 668 S HA 0.123 4.615 4.470 0.036 0.000 0.276 668 S C -1.690 172.922 174.600 0.020 0.000 1.326 668 S CA -1.378 56.823 58.200 0.003 0.000 1.045 668 S CB 1.001 64.201 63.200 -0.001 0.000 0.918 668 S HN -0.013 nan 8.310 nan 0.000 0.505 669 P HA 0.221 nan 4.420 nan 0.000 0.249 669 P C -0.312 177.012 177.300 0.039 0.000 1.229 669 P CA 0.101 63.222 63.100 0.036 0.000 0.788 669 P CB -0.011 31.716 31.700 0.045 0.000 1.072 670 I N 2.730 123.326 120.570 0.043 0.000 2.297 670 I HA 0.270 4.462 4.170 0.036 0.000 0.291 670 I C -2.326 173.811 176.117 0.034 0.000 1.033 670 I CA -3.487 57.839 61.300 0.043 0.000 1.253 670 I CB 0.402 38.436 38.000 0.056 0.000 1.396 670 I HN -0.204 nan 8.210 nan 0.000 0.476 671 P HA 0.053 nan 4.420 nan 0.000 0.264 671 P C -0.471 176.842 177.300 0.022 0.000 1.193 671 P CA -0.180 62.933 63.100 0.022 0.000 0.763 671 P CB 0.366 32.077 31.700 0.018 0.000 0.810 672 Q N 2.590 122.404 119.800 0.024 0.000 2.553 672 Q HA 0.224 4.586 4.340 0.036 0.000 0.221 672 Q C 1.277 177.286 176.000 0.016 0.000 1.219 672 Q CA -0.229 55.590 55.803 0.026 0.000 0.955 672 Q CB 0.657 29.422 28.738 0.043 0.000 1.399 672 Q HN 0.497 nan 8.270 nan 0.000 0.551 673 A N 2.514 125.337 122.820 0.005 0.000 1.948 673 A HA -0.092 4.250 4.320 0.036 0.000 0.220 673 A C 1.095 178.676 177.584 -0.005 0.000 1.177 673 A CA 1.516 53.552 52.037 -0.002 0.000 0.636 673 A CB 0.027 19.021 19.000 -0.010 0.000 0.815 673 A HN 0.470 nan 8.150 nan 0.000 0.449 674 V N -1.933 117.975 119.914 -0.010 0.000 2.540 674 V HA 0.541 4.683 4.120 0.036 0.000 0.302 674 V C -0.886 175.212 176.094 0.007 0.000 1.035 674 V CA -1.115 61.179 62.300 -0.011 0.000 0.873 674 V CB 1.574 33.377 31.823 -0.033 0.000 0.992 674 V HN 0.227 nan 8.190 nan 0.000 0.428 675 D N 3.741 124.157 120.400 0.027 0.000 2.349 675 D HA 0.158 4.820 4.640 0.036 0.000 0.266 675 D C 1.051 177.381 176.300 0.049 0.000 1.293 675 D CA 0.149 54.192 54.000 0.071 0.000 0.926 675 D CB 0.949 41.800 40.800 0.084 0.000 1.090 675 D HN 0.642 nan 8.370 nan 0.000 0.502 676 L N 3.081 124.319 121.223 0.026 0.000 2.265 676 L HA -0.139 4.223 4.340 0.036 0.000 0.215 676 L C 1.420 178.112 176.870 -0.296 0.000 1.117 676 L CA 0.640 55.388 54.840 -0.153 0.000 0.782 676 L CB -0.322 41.594 42.059 -0.239 0.000 0.914 676 L HN 0.436 nan 8.230 nan 0.000 0.441 677 F N -0.166 119.779 119.950 -0.009 0.000 2.797 677 F HA 0.273 4.822 4.527 0.036 0.000 0.302 677 F C 1.590 177.386 175.800 -0.007 0.000 1.130 677 F CA 0.289 58.285 58.000 -0.007 0.000 1.387 677 F CB -0.262 38.740 39.000 0.004 0.000 1.107 677 F HN 0.049 nan 8.300 nan 0.000 0.577 678 A N 0.455 123.336 122.820 0.101 0.000 2.687 678 A HA 0.020 4.362 4.320 0.036 0.000 0.299 678 A C 1.739 179.365 177.584 0.069 0.000 1.497 678 A CA 0.969 53.039 52.037 0.055 0.000 0.751 678 A CB -1.936 17.074 19.000 0.016 0.000 1.048 678 A HN 1.409 nan 8.150 nan 0.000 0.464 679 G N -1.893 106.958 108.800 0.085 0.000 2.199 679 G HA2 -0.283 3.698 3.960 0.036 0.000 0.254 679 G HA3 -0.283 3.698 3.960 0.036 0.000 0.254 679 G C 0.146 175.083 174.900 0.063 0.000 0.982 679 G CA 1.014 46.150 45.100 0.060 0.000 0.632 679 G HN 1.232 nan 8.290 nan 0.000 0.529 680 K N 1.388 121.846 120.400 0.097 0.000 2.143 680 K HA 0.497 4.839 4.320 0.036 0.000 0.272 680 K C -2.460 174.176 176.600 0.059 0.000 1.001 680 K CA -1.926 54.412 56.287 0.085 0.000 0.915 680 K CB 1.138 33.709 32.500 0.118 0.000 1.047 680 K HN 0.004 nan 8.250 nan 0.000 0.458 681 P HA -0.060 nan 4.420 nan 0.000 0.265 681 P C 0.065 177.292 177.300 -0.122 0.000 1.187 681 P CA 0.229 63.294 63.100 -0.058 0.000 0.766 681 P CB 0.529 32.209 31.700 -0.033 0.000 0.820 682 Q N 1.522 121.119 119.800 -0.339 0.000 2.124 682 Q HA -0.263 4.099 4.340 0.036 0.000 0.202 682 Q C 2.055 177.961 176.000 -0.157 0.000 0.977 682 Q CA 1.445 56.888 55.803 -0.600 0.000 0.850 682 Q CB -0.171 28.059 28.738 -0.847 0.000 0.901 682 Q HN 0.593 nan 8.270 nan 0.000 0.429 683 Q N 1.144 120.896 119.800 -0.081 0.000 2.112 683 Q HA -0.267 4.095 4.340 0.036 0.000 0.206 683 Q C 1.934 177.970 176.000 0.059 0.000 0.987 683 Q CA 1.720 57.529 55.803 0.010 0.000 0.858 683 Q CB -0.012 28.724 28.738 -0.002 0.000 0.905 683 Q HN 0.395 nan 8.270 nan 0.000 0.420 684 E N -0.763 119.467 120.200 0.051 0.000 2.077 684 E HA -0.182 4.190 4.350 0.036 0.000 0.193 684 E C 1.882 178.553 176.600 0.118 0.000 0.989 684 E CA 1.539 57.984 56.400 0.075 0.000 0.800 684 E CB 0.097 29.834 29.700 0.063 0.000 0.746 684 E HN 0.327 nan 8.360 nan 0.000 0.452 685 V N 0.527 120.542 119.914 0.168 0.000 2.358 685 V HA -0.206 3.936 4.120 0.036 0.000 0.246 685 V C 2.450 178.673 176.094 0.215 0.000 1.047 685 V CA 1.287 63.716 62.300 0.214 0.000 1.035 685 V CB -0.201 31.862 31.823 0.400 0.000 0.658 685 V HN 0.197 nan 8.190 nan 0.000 0.452 686 V N -0.110 119.974 119.914 0.283 0.000 2.343 686 V HA -0.243 3.899 4.120 0.036 0.000 0.247 686 V C 2.294 178.630 176.094 0.404 0.000 1.051 686 V CA 1.890 64.446 62.300 0.427 0.000 1.036 686 V CB -0.506 31.573 31.823 0.425 0.000 0.654 686 V HN 0.442 nan 8.190 nan 0.000 0.451 687 L N -0.134 121.232 121.223 0.237 0.000 2.093 687 L HA -0.097 4.264 4.340 0.036 0.000 0.208 687 L C 2.712 179.687 176.870 0.174 0.000 1.085 687 L CA 1.336 56.286 54.840 0.183 0.000 0.755 687 L CB -0.755 41.370 42.059 0.111 0.000 0.904 687 L HN 0.358 nan 8.230 nan 0.000 0.435 688 A N 0.191 123.100 122.820 0.147 0.000 1.902 688 A HA -0.163 4.179 4.320 0.036 0.000 0.217 688 A C 2.526 180.184 177.584 0.123 0.000 1.181 688 A CA 1.689 53.794 52.037 0.114 0.000 0.623 688 A CB -0.618 18.430 19.000 0.080 0.000 0.818 688 A HN 0.391 nan 8.150 nan 0.000 0.443 689 A N -0.464 122.430 122.820 0.125 0.000 1.930 689 A HA 0.008 4.350 4.320 0.036 0.000 0.217 689 A C 2.144 179.913 177.584 0.309 0.000 1.175 689 A CA 1.391 53.469 52.037 0.069 0.000 0.627 689 A CB -0.508 18.304 19.000 -0.313 0.000 0.815 689 A HN 0.469 nan 8.150 nan 0.000 0.443 690 L N -0.949 120.537 121.223 0.439 0.000 2.109 690 L HA -0.161 4.200 4.340 0.036 0.000 0.207 690 L C 2.622 179.666 176.870 0.290 0.000 1.086 690 L CA 1.644 56.717 54.840 0.388 0.000 0.760 690 L CB -0.357 41.857 42.059 0.259 0.000 0.910 690 L HN 0.620 nan 8.230 nan 0.000 0.437 691 E N 0.269 120.606 120.200 0.229 0.000 2.077 691 E HA -0.248 4.124 4.350 0.036 0.000 0.193 691 E C 1.582 178.317 176.600 0.225 0.000 0.989 691 E CA 1.487 58.019 56.400 0.219 0.000 0.800 691 E CB 0.143 29.935 29.700 0.154 0.000 0.746 691 E HN 0.394 nan 8.360 nan 0.000 0.452 692 D N -0.081 120.423 120.400 0.173 0.000 2.117 692 D HA -0.134 4.528 4.640 0.036 0.000 0.197 692 D C 1.954 178.346 176.300 0.153 0.000 0.987 692 D CA 1.730 55.807 54.000 0.128 0.000 0.829 692 D CB -0.572 40.275 40.800 0.079 0.000 0.961 692 D HN 0.202 nan 8.370 nan 0.000 0.460 693 T N 0.322 115.007 114.554 0.220 0.000 2.708 693 T HA -0.174 4.197 4.350 0.036 0.000 0.266 693 T C 1.657 176.528 174.700 0.285 0.000 1.037 693 T CA 0.918 63.165 62.100 0.245 0.000 1.146 693 T CB -0.372 68.692 68.868 0.327 0.000 0.865 693 T HN 0.385 nan 8.240 nan 0.000 0.435 694 W N 2.522 123.916 121.300 0.157 0.000 2.355 694 W HA -0.151 4.530 4.660 0.036 0.000 0.309 694 W C 2.353 178.952 176.519 0.133 0.000 1.206 694 W CA 1.656 59.107 57.345 0.176 0.000 1.284 694 W CB -0.159 29.388 29.460 0.145 0.000 1.145 694 W HN 0.300 nan 8.180 nan 0.000 0.502 695 E N 0.205 120.448 120.200 0.071 0.000 2.038 695 E HA -0.233 4.139 4.350 0.036 0.000 0.195 695 E C 1.822 178.329 176.600 -0.155 0.000 1.000 695 E CA 2.714 59.070 56.400 -0.074 0.000 0.803 695 E CB -0.833 28.887 29.700 0.034 0.000 0.750 695 E HN 0.095 nan 8.360 nan 0.000 0.448 696 T N 2.128 116.632 114.554 -0.082 0.000 2.652 696 T HA -0.121 4.251 4.350 0.036 0.000 0.267 696 T C 2.111 176.692 174.700 -0.198 0.000 1.039 696 T CA 1.800 63.835 62.100 -0.109 0.000 1.153 696 T CB -0.275 68.567 68.868 -0.043 0.000 0.863 696 T HN 0.168 nan 8.240 nan 0.000 0.428 697 L N 1.334 122.437 121.223 -0.200 0.000 2.109 697 L HA -0.048 4.313 4.340 0.036 0.000 0.207 697 L C 2.940 179.441 176.870 -0.616 0.000 1.086 697 L CA 1.316 55.941 54.840 -0.358 0.000 0.760 697 L CB -0.708 41.169 42.059 -0.303 0.000 0.910 697 L HN 0.376 nan 8.230 nan 0.000 0.437 698 S N -0.215 115.102 115.700 -0.638 0.000 2.402 698 S HA -0.229 4.263 4.470 0.036 0.000 0.229 698 S C 1.977 176.330 174.600 -0.413 0.000 1.021 698 S CA 1.081 58.889 58.200 -0.653 0.000 0.974 698 S CB -0.262 62.196 63.200 -1.236 0.000 0.800 698 S HN 0.356 nan 8.310 nan 0.000 0.484 699 K N 1.457 121.640 120.400 -0.362 0.000 2.097 699 K HA -0.017 4.324 4.320 0.036 0.000 0.205 699 K C 2.539 178.959 176.600 -0.301 0.000 1.050 699 K CA 0.965 57.096 56.287 -0.260 0.000 0.938 699 K CB -0.136 32.245 32.500 -0.199 0.000 0.718 699 K HN 0.460 nan 8.250 nan 0.000 0.442 700 R N -0.926 119.320 120.500 -0.423 0.000 2.075 700 R HA -0.078 4.283 4.340 0.036 0.000 0.226 700 R C 1.101 176.969 176.300 -0.719 0.000 1.114 700 R CA 1.320 57.058 56.100 -0.604 0.000 0.972 700 R CB -0.024 29.794 30.300 -0.804 0.000 0.869 700 R HN 0.214 nan 8.270 nan 0.000 0.437 701 Y N -0.378 119.589 120.300 -0.555 0.000 2.467 701 Y HA 0.391 4.962 4.550 0.036 0.000 0.250 701 Y C 0.803 176.531 175.900 -0.287 0.000 1.155 701 Y CA 0.397 58.142 58.100 -0.592 0.000 1.249 701 Y CB 1.188 38.810 38.460 -1.396 0.000 1.146 701 Y HN 0.403 nan 8.280 nan 0.000 0.524 702 G N 0.729 109.487 108.800 -0.070 0.000 2.710 702 G HA2 -0.276 3.706 3.960 0.036 0.000 0.668 702 G HA3 -0.276 3.706 3.960 0.036 0.000 0.668 702 G C -0.118 174.968 174.900 0.310 0.000 1.320 702 G CA -0.302 44.866 45.100 0.113 0.000 0.860 702 G HN 0.224 nan 8.290 nan 0.000 0.538 703 N N 0.280 119.151 118.700 0.285 0.000 2.280 703 N HA 0.101 4.863 4.740 0.036 0.000 0.192 703 N C 0.564 176.297 175.510 0.371 0.000 1.109 703 N CA 0.276 53.558 53.050 0.387 0.000 0.855 703 N CB 0.281 38.970 38.487 0.338 0.000 0.974 703 N HN 0.499 nan 8.380 nan 0.000 0.482 704 N N 0.711 119.583 118.700 0.286 0.000 2.678 704 N HA 0.088 4.850 4.740 0.036 0.000 0.231 704 N C 0.802 176.193 175.510 -0.198 0.000 1.038 704 N CA -0.125 52.973 53.050 0.080 0.000 0.932 704 N CB 0.500 39.041 38.487 0.091 0.000 1.176 704 N HN -0.223 nan 8.380 nan 0.000 0.511 705 V N 2.077 121.665 119.914 -0.544 0.000 2.380 705 V HA -0.271 3.871 4.120 0.036 0.000 0.251 705 V C 2.277 177.947 176.094 -0.707 0.000 1.063 705 V CA 2.279 63.821 62.300 -1.263 0.000 1.055 705 V CB -0.888 30.356 31.823 -0.964 0.000 0.657 705 V HN 0.810 nan 8.190 nan 0.000 0.455 706 S N 1.467 116.964 115.700 -0.339 0.000 2.500 706 S HA -0.207 4.285 4.470 0.036 0.000 0.239 706 S C 1.389 175.938 174.600 -0.085 0.000 0.989 706 S CA 1.514 59.606 58.200 -0.180 0.000 0.951 706 S CB -0.936 62.195 63.200 -0.114 0.000 0.759 706 S HN 0.942 nan 8.310 nan 0.000 0.523 707 N N -1.524 117.164 118.700 -0.020 0.000 2.187 707 N HA 0.063 4.824 4.740 0.036 0.000 0.212 707 N C -0.833 174.807 175.510 0.217 0.000 1.152 707 N CA -0.682 52.422 53.050 0.091 0.000 0.872 707 N CB -0.019 38.534 38.487 0.109 0.000 1.025 707 N HN 0.257 nan 8.380 nan 0.000 0.514 708 W N 2.785 124.041 121.300 -0.073 0.000 2.381 708 W HA 0.218 4.899 4.660 0.035 0.000 0.321 708 W C 0.211 176.614 176.519 -0.193 0.000 1.407 708 W CA -0.733 56.499 57.345 -0.189 0.000 1.274 708 W CB 0.193 29.435 29.460 -0.363 0.000 1.310 708 W HN -0.079 nan 8.180 nan 0.000 0.551 709 K N 2.965 123.402 120.400 0.061 0.000 2.423 709 K HA 0.202 4.544 4.320 0.036 0.000 0.234 709 K C 0.376 176.982 176.600 0.010 0.000 1.051 709 K CA -0.313 56.002 56.287 0.047 0.000 1.021 709 K CB 0.628 33.175 32.500 0.079 0.000 1.474 709 K HN 0.349 nan 8.250 nan 0.000 0.474 710 T N -0.432 114.081 114.554 -0.068 0.000 2.904 710 T HA 0.334 4.706 4.350 0.036 0.000 0.290 710 T C -2.450 172.254 174.700 0.006 0.000 1.018 710 T CA -2.207 59.864 62.100 -0.048 0.000 1.075 710 T CB 0.906 69.722 68.868 -0.086 0.000 0.986 710 T HN 0.082 nan 8.240 nan 0.000 0.523 711 P HA 0.361 nan 4.420 nan 0.000 0.271 711 P C -0.536 176.461 177.300 -0.507 0.000 1.226 711 P CA -0.271 62.727 63.100 -0.171 0.000 0.765 711 P CB 0.149 31.784 31.700 -0.108 0.000 0.835 712 A N 4.628 126.947 122.820 -0.836 0.000 2.304 712 A HA 0.538 4.880 4.320 0.036 0.000 0.271 712 A C 0.304 177.322 177.584 -0.943 0.000 1.091 712 A CA -0.558 50.406 52.037 -1.789 0.000 0.812 712 A CB 0.077 18.216 19.000 -1.434 0.000 1.056 712 A HN 0.477 nan 8.150 nan 0.000 0.489 713 M N 1.210 120.335 119.600 -0.792 0.000 2.250 713 M HA 0.464 4.965 4.480 0.036 0.000 0.344 713 M C 0.489 176.756 176.300 -0.055 0.000 1.150 713 M CA 0.049 55.220 55.300 -0.215 0.000 1.147 713 M CB 1.332 33.926 32.600 -0.009 0.000 1.498 713 M HN 0.812 nan 8.290 nan 0.000 0.461 714 A N 2.849 125.647 122.820 -0.035 0.000 2.284 714 A HA 0.944 5.285 4.320 0.036 0.000 0.317 714 A C -1.315 176.293 177.584 0.040 0.000 1.120 714 A CA -0.757 51.290 52.037 0.017 0.000 0.900 714 A CB 1.155 20.159 19.000 0.006 0.000 1.319 714 A HN 0.846 nan 8.150 nan 0.000 0.494 715 L N -0.591 120.622 121.223 -0.017 0.000 2.401 715 L HA 0.702 5.063 4.340 0.036 0.000 0.266 715 L C -1.094 175.663 176.870 -0.188 0.000 0.991 715 L CA -0.082 54.635 54.840 -0.204 0.000 0.818 715 L CB 2.517 44.300 42.059 -0.459 0.000 1.321 715 L HN 0.714 nan 8.230 nan 0.000 0.413 716 T N 3.621 118.004 114.554 -0.285 0.000 2.881 716 T HA 0.476 4.848 4.350 0.036 0.000 0.290 716 T C -0.891 173.628 174.700 -0.302 0.000 1.000 716 T CA -0.137 61.796 62.100 -0.278 0.000 0.978 716 T CB 0.890 69.624 68.868 -0.223 0.000 0.997 716 T HN 0.226 nan 8.240 nan 0.000 0.443 717 F N 3.284 123.117 119.950 -0.194 0.000 2.377 717 F HA 0.372 4.924 4.527 0.042 0.000 0.360 717 F C 1.286 177.036 175.800 -0.085 0.000 1.147 717 F CA -0.874 57.069 58.000 -0.094 0.000 1.170 717 F CB 0.241 39.190 39.000 -0.084 0.000 1.339 717 F HN 0.186 nan 8.300 nan 0.000 0.552 718 R N 1.392 121.921 120.500 0.048 0.000 2.490 718 R HA 0.425 4.786 4.340 0.036 0.000 0.280 718 R C 0.967 177.414 176.300 0.246 0.000 1.077 718 R CA -0.023 56.150 56.100 0.122 0.000 1.065 718 R CB 0.827 31.209 30.300 0.137 0.000 1.003 718 R HN 0.717 nan 8.270 nan 0.000 0.470 719 A N 2.837 125.771 122.820 0.191 0.000 2.178 719 A HA 0.017 4.358 4.320 0.036 0.000 0.211 719 A C 0.200 177.901 177.584 0.195 0.000 1.157 719 A CA 0.345 52.492 52.037 0.183 0.000 0.780 719 A CB -0.035 19.046 19.000 0.134 0.000 0.828 719 A HN 0.599 nan 8.150 nan 0.000 0.476 720 N N 1.780 120.616 118.700 0.227 0.000 2.456 720 N HA 0.210 4.972 4.740 0.036 0.000 0.288 720 N C -0.420 175.262 175.510 0.288 0.000 1.059 720 N CA -0.360 52.816 53.050 0.209 0.000 0.946 720 N CB 1.055 39.652 38.487 0.183 0.000 1.150 720 N HN 0.575 nan 8.380 nan 0.000 0.479 721 N N 0.634 119.428 118.700 0.156 0.000 2.294 721 N HA -0.016 4.746 4.740 0.036 0.000 0.248 721 N C 0.993 176.544 175.510 0.069 0.000 1.300 721 N CA -0.376 52.669 53.050 -0.009 0.000 0.925 721 N CB 0.008 38.517 38.487 0.035 0.000 1.188 721 N HN 0.541 nan 8.380 nan 0.000 0.512 722 F N -2.087 117.817 119.950 -0.076 0.000 2.333 722 F HA 0.128 4.745 4.527 0.150 0.000 0.300 722 F C 1.241 177.077 175.800 0.059 0.000 1.083 722 F CA 0.416 58.451 58.000 0.058 0.000 1.395 722 F CB -0.662 38.339 39.000 0.000 0.000 1.056 722 F HN 0.261 nan 8.300 nan 0.000 0.529 723 F N 1.562 121.158 119.950 -0.589 0.000 2.502 723 F HA 0.253 4.824 4.527 0.072 0.000 0.298 723 F C 2.152 177.897 175.800 -0.092 0.000 1.111 723 F CA 0.984 58.765 58.000 -0.365 0.000 1.445 723 F CB -0.618 38.096 39.000 -0.476 0.000 1.081 723 F HN 0.243 nan 8.300 nan 0.000 0.558 724 G N 0.323 109.214 108.800 0.153 0.000 2.130 724 G HA2 -0.187 3.795 3.960 0.036 0.000 0.216 724 G HA3 -0.187 3.795 3.960 0.036 0.000 0.216 724 G C -0.347 174.613 174.900 0.100 0.000 0.999 724 G CA -0.103 45.080 45.100 0.139 0.000 0.686 724 G HN 0.145 nan 8.290 nan 0.000 0.515 725 V N 1.120 121.086 119.914 0.085 0.000 2.435 725 V HA 0.508 4.650 4.120 0.036 0.000 0.290 725 V C -1.825 174.303 176.094 0.056 0.000 1.030 725 V CA -1.955 60.366 62.300 0.035 0.000 0.881 725 V CB 1.926 33.722 31.823 -0.044 0.000 0.983 725 V HN 0.084 nan 8.190 nan 0.000 0.445 726 P HA 0.057 nan 4.420 nan 0.000 0.261 726 P C -0.094 177.240 177.300 0.057 0.000 1.183 726 P CA 0.290 63.428 63.100 0.063 0.000 0.761 726 P CB 0.134 31.863 31.700 0.048 0.000 0.785 727 Q N 2.673 122.520 119.800 0.079 0.000 2.139 727 Q HA 0.626 4.988 4.340 0.036 0.000 0.219 727 Q C -0.101 175.946 176.000 0.078 0.000 0.805 727 Q CA -0.554 55.292 55.803 0.070 0.000 1.024 727 Q CB 0.808 29.591 28.738 0.075 0.000 1.163 727 Q HN 0.325 nan 8.270 nan 0.000 0.485 728 A N 0.330 123.201 122.820 0.084 0.000 2.540 728 A HA 0.785 5.127 4.320 0.036 0.000 0.291 728 A C -1.479 176.153 177.584 0.080 0.000 1.083 728 A CA -0.505 51.585 52.037 0.089 0.000 0.650 728 A CB 0.300 19.369 19.000 0.115 0.000 1.292 728 A HN 0.351 nan 8.150 nan 0.000 0.435 729 A N -0.117 122.747 122.820 0.074 0.000 2.332 729 A HA 0.637 4.978 4.320 0.036 0.000 0.258 729 A C 1.443 179.074 177.584 0.078 0.000 1.087 729 A CA 0.487 52.561 52.037 0.062 0.000 0.802 729 A CB 0.039 19.065 19.000 0.044 0.000 1.042 729 A HN 2.372 nan 8.150 nan 0.000 0.489 730 A N 0.437 123.300 122.820 0.072 0.000 1.978 730 A HA -0.164 4.178 4.320 0.036 0.000 0.220 730 A C 1.781 179.419 177.584 0.090 0.000 1.170 730 A CA 1.805 53.891 52.037 0.082 0.000 0.636 730 A CB -0.628 18.415 19.000 0.073 0.000 0.810 730 A HN 0.958 nan 8.150 nan 0.000 0.448 731 E N 0.177 120.424 120.200 0.079 0.000 2.409 731 E HA -0.171 4.201 4.350 0.036 0.000 0.198 731 E C 1.040 177.703 176.600 0.105 0.000 1.024 731 E CA 1.104 57.554 56.400 0.083 0.000 0.861 731 E CB -0.325 29.410 29.700 0.058 0.000 0.788 731 E HN 0.768 nan 8.360 nan 0.000 0.521 732 E N 1.073 121.345 120.200 0.119 0.000 2.481 732 E HA 0.022 4.394 4.350 0.036 0.000 0.195 732 E C 0.001 176.674 176.600 0.120 0.000 1.047 732 E CA 0.158 56.651 56.400 0.155 0.000 0.867 732 E CB 0.215 30.024 29.700 0.181 0.000 0.858 732 E HN 0.139 nan 8.360 nan 0.000 0.513 733 T N 2.145 116.764 114.554 0.108 0.000 2.934 733 T HA 0.081 4.453 4.350 0.036 0.000 0.306 733 T C 0.312 175.047 174.700 0.059 0.000 1.042 733 T CA 0.269 62.411 62.100 0.070 0.000 1.145 733 T CB 0.570 69.476 68.868 0.063 0.000 0.982 733 T HN -0.038 nan 8.240 nan 0.000 0.544 734 R N 1.605 122.110 120.500 0.008 0.000 2.803 734 R HA 0.477 4.839 4.340 0.036 0.000 0.276 734 R C -0.557 175.735 176.300 -0.013 0.000 0.978 734 R CA -0.741 55.384 56.100 0.042 0.000 0.939 734 R CB 1.659 31.927 30.300 -0.055 0.000 1.179 734 R HN 0.705 nan 8.270 nan 0.000 0.472 735 H N 0.786 119.947 119.070 0.153 0.000 2.747 735 H HA 0.322 4.902 4.556 0.039 0.000 0.371 735 H C -0.825 174.579 175.328 0.127 0.000 1.161 735 H CA -0.567 55.561 56.048 0.133 0.000 1.167 735 H CB 3.116 32.920 29.762 0.070 0.000 1.732 735 H HN 0.387 nan 8.280 nan 0.000 0.544 736 Q N 0.795 120.724 119.800 0.215 0.000 2.331 736 Q HA 0.545 4.907 4.340 0.036 0.000 0.272 736 Q C -0.442 175.607 176.000 0.081 0.000 1.062 736 Q CA -0.639 55.248 55.803 0.140 0.000 0.806 736 Q CB 2.155 30.987 28.738 0.158 0.000 1.312 736 Q HN 0.760 nan 8.270 nan 0.000 0.431 737 A N 3.403 126.259 122.820 0.060 0.000 1.902 737 A HA -0.104 4.238 4.320 0.036 0.000 0.217 737 A C 0.707 178.310 177.584 0.032 0.000 1.181 737 A CA 1.267 53.325 52.037 0.035 0.000 0.623 737 A CB -0.155 18.863 19.000 0.029 0.000 0.818 737 A HN 0.762 nan 8.150 nan 0.000 0.443 738 E N -0.364 119.863 120.200 0.044 0.000 2.089 738 E HA 0.305 4.677 4.350 0.036 0.000 0.284 738 E C -1.193 175.437 176.600 0.049 0.000 1.023 738 E CA -0.803 55.647 56.400 0.083 0.000 0.819 738 E CB 0.286 30.046 29.700 0.099 0.000 1.076 738 E HN 0.392 nan 8.360 nan 0.000 0.396 739 Y N 3.904 124.207 120.300 0.004 0.000 2.597 739 Y HA 0.004 4.571 4.550 0.027 0.000 0.336 739 Y C -0.581 175.355 175.900 0.061 0.000 1.216 739 Y CA 0.543 58.615 58.100 -0.047 0.000 1.463 739 Y CB 0.593 39.066 38.460 0.022 0.000 1.303 739 Y HN 0.487 nan 8.280 nan 0.000 0.576 740 Q N 4.580 123.817 119.800 -0.937 0.000 2.274 740 Q HA 0.178 4.540 4.340 0.036 0.000 0.268 740 Q C -1.217 174.339 176.000 -0.741 0.000 1.015 740 Q CA -0.967 54.514 55.803 -0.537 0.000 0.775 740 Q CB 1.370 29.972 28.738 -0.227 0.000 1.256 740 Q HN 0.597 nan 8.270 nan 0.000 0.442 741 N N 3.688 122.214 118.700 -0.289 0.000 2.968 741 N HA 0.093 4.854 4.740 0.036 0.000 0.271 741 N C -1.194 174.471 175.510 0.259 0.000 1.174 741 N CA 0.013 53.146 53.050 0.139 0.000 1.096 741 N CB 0.109 38.846 38.487 0.416 0.000 1.403 741 N HN 0.614 nan 8.380 nan 0.000 0.522 742 R N -0.384 120.256 120.500 0.233 0.000 2.795 742 R HA 0.667 5.029 4.340 0.036 0.000 0.268 742 R C -0.031 176.364 176.300 0.159 0.000 1.041 742 R CA -1.115 55.067 56.100 0.137 0.000 0.927 742 R CB -0.081 30.269 30.300 0.084 0.000 1.235 742 R HN 0.098 nan 8.270 nan 0.000 0.463 743 G N 0.001 108.794 108.800 -0.013 0.000 2.484 743 G HA2 0.116 4.098 3.960 0.036 0.000 0.235 743 G HA3 0.116 4.098 3.960 0.036 0.000 0.235 743 G C 0.412 175.353 174.900 0.068 0.000 1.282 743 G CA -0.081 44.964 45.100 -0.092 0.000 0.857 743 G HN 0.596 nan 8.290 nan 0.000 0.571 744 T N 0.982 115.430 114.554 -0.177 0.000 2.759 744 T HA -0.055 4.316 4.350 0.036 0.000 0.269 744 T C 0.931 175.683 174.700 0.086 0.000 1.042 744 T CA 2.045 63.999 62.100 -0.243 0.000 1.140 744 T CB -0.129 68.573 68.868 -0.277 0.000 0.864 744 T HN 0.842 nan 8.240 nan 0.000 0.455 745 E N 0.506 120.752 120.200 0.075 0.000 2.336 745 E HA 0.583 4.955 4.350 0.036 0.000 0.267 745 E C -1.444 175.152 176.600 -0.006 0.000 0.906 745 E CA -1.053 55.415 56.400 0.112 0.000 0.781 745 E CB 0.905 30.623 29.700 0.031 0.000 1.261 745 E HN 0.041 nan 8.360 nan 0.000 0.436 746 N N 0.723 119.449 118.700 0.042 0.000 2.295 746 N HA 0.373 5.134 4.740 0.036 0.000 0.293 746 N C -1.873 173.690 175.510 0.089 0.000 1.040 746 N CA -0.813 52.188 53.050 -0.082 0.000 0.840 746 N CB 1.433 39.761 38.487 -0.266 0.000 1.468 746 N HN 0.641 nan 8.380 nan 0.000 0.478 747 D N 1.261 121.663 120.400 0.003 0.000 2.671 747 D HA 0.424 5.086 4.640 0.036 0.000 0.232 747 D C -1.026 175.365 176.300 0.151 0.000 1.114 747 D CA -0.560 53.517 54.000 0.128 0.000 0.858 747 D CB 2.154 42.978 40.800 0.040 0.000 1.544 747 D HN 0.370 nan 8.370 nan 0.000 0.471 748 M N 1.736 121.487 119.600 0.251 0.000 2.326 748 M HA 0.485 4.987 4.480 0.036 0.000 0.292 748 M C -2.212 174.168 176.300 0.134 0.000 1.081 748 M CA -0.671 54.754 55.300 0.208 0.000 0.919 748 M CB 1.753 34.580 32.600 0.378 0.000 1.634 748 M HN 0.397 nan 8.290 nan 0.000 0.451 749 I N 4.882 125.437 120.570 -0.025 0.000 2.474 749 I HA 0.573 4.765 4.170 0.036 0.000 0.294 749 I C -0.961 175.014 176.117 -0.236 0.000 1.005 749 I CA -0.667 60.486 61.300 -0.246 0.000 1.113 749 I CB 2.146 39.900 38.000 -0.411 0.000 1.289 749 I HN 0.386 nan 8.210 nan 0.000 0.436 750 V N 6.056 125.778 119.914 -0.320 0.000 2.407 750 V HA 0.442 4.584 4.120 0.036 0.000 0.291 750 V C -0.737 175.131 176.094 -0.377 0.000 1.018 750 V CA -0.556 61.636 62.300 -0.181 0.000 0.842 750 V CB 1.218 33.075 31.823 0.057 0.000 0.996 750 V HN 0.360 nan 8.190 nan 0.000 0.426 751 F N 2.013 121.921 119.950 -0.070 0.000 2.421 751 F HA 0.467 5.015 4.527 0.034 0.000 0.337 751 F C 1.301 177.077 175.800 -0.040 0.000 1.105 751 F CA -0.366 57.584 58.000 -0.084 0.000 1.049 751 F CB 1.866 40.813 39.000 -0.087 0.000 1.139 751 F HN 0.583 nan 8.300 nan 0.000 0.479 752 S N 2.235 118.043 115.700 0.181 0.000 3.524 752 S HA -0.128 4.364 4.470 0.036 0.000 0.377 752 S C -2.471 172.167 174.600 0.063 0.000 0.949 752 S CA -0.349 57.911 58.200 0.102 0.000 1.264 752 S CB -1.825 61.432 63.200 0.096 0.000 0.918 752 S HN 0.375 nan 8.310 nan 0.000 0.517 753 P HA 0.154 nan 4.420 nan 0.000 0.271 753 P C 1.107 178.429 177.300 0.035 0.000 1.218 753 P CA -0.074 63.049 63.100 0.039 0.000 0.780 753 P CB 0.610 32.334 31.700 0.039 0.000 0.901 754 T N -2.795 111.778 114.554 0.032 0.000 3.113 754 T HA -0.039 4.333 4.350 0.036 0.000 0.256 754 T C 1.184 175.900 174.700 0.026 0.000 1.131 754 T CA 1.014 63.130 62.100 0.026 0.000 1.074 754 T CB -1.162 67.718 68.868 0.021 0.000 0.944 754 T HN 0.494 nan 8.240 nan 0.000 0.516 755 T N -1.330 113.243 114.554 0.032 0.000 3.144 755 T HA 0.411 4.783 4.350 0.036 0.000 0.249 755 T C 0.465 175.189 174.700 0.039 0.000 1.089 755 T CA -0.241 61.880 62.100 0.035 0.000 0.989 755 T CB -0.054 68.840 68.868 0.044 0.000 0.992 755 T HN 0.336 nan 8.240 nan 0.000 0.540 756 S N 0.626 116.346 115.700 0.034 0.000 2.565 756 S HA 0.372 4.864 4.470 0.036 0.000 0.269 756 S C -0.601 174.013 174.600 0.024 0.000 1.153 756 S CA -0.363 57.855 58.200 0.030 0.000 0.835 756 S CB 1.497 64.713 63.200 0.026 0.000 1.122 756 S HN 0.284 nan 8.310 nan 0.000 0.462 757 D N 1.252 121.665 120.400 0.022 0.000 2.348 757 D HA 0.047 4.709 4.640 0.036 0.000 0.211 757 D C 0.435 176.748 176.300 0.022 0.000 0.998 757 D CA 0.077 54.090 54.000 0.022 0.000 0.873 757 D CB -0.170 40.641 40.800 0.020 0.000 0.925 757 D HN 0.347 nan 8.370 nan 0.000 0.524 758 R N 1.248 121.758 120.500 0.017 0.000 2.590 758 R HA 0.151 4.513 4.340 0.036 0.000 0.274 758 R C -1.485 174.821 176.300 0.011 0.000 1.061 758 R CA -0.956 55.151 56.100 0.012 0.000 1.081 758 R CB 0.500 30.796 30.300 -0.007 0.000 0.984 758 R HN 0.040 nan 8.270 nan 0.000 0.448 759 P HA -0.030 nan 4.420 nan 0.000 0.229 759 P C -0.156 177.181 177.300 0.060 0.000 1.160 759 P CA 0.734 63.875 63.100 0.069 0.000 0.777 759 P CB 0.498 32.260 31.700 0.103 0.000 0.814 760 V N -0.535 119.332 119.914 -0.078 0.000 3.048 760 V HA 0.453 4.595 4.120 0.036 0.000 0.303 760 V C -1.883 173.977 176.094 -0.390 0.000 1.214 760 V CA -1.047 61.037 62.300 -0.361 0.000 0.984 760 V CB 2.240 33.710 31.823 -0.589 0.000 1.054 760 V HN -0.251 nan 8.190 nan 0.000 0.430 761 L N 5.082 125.983 121.223 -0.536 0.000 2.401 761 L HA 1.020 5.382 4.340 0.036 0.000 0.266 761 L C -0.341 176.000 176.870 -0.881 0.000 0.991 761 L CA -0.552 53.886 54.840 -0.671 0.000 0.818 761 L CB 2.143 43.833 42.059 -0.615 0.000 1.321 761 L HN 0.873 nan 8.230 nan 0.000 0.413 762 A N 2.041 124.214 122.820 -1.078 0.000 2.549 762 A HA 0.855 5.197 4.320 0.036 0.000 0.297 762 A C -2.069 174.964 177.584 -0.918 0.000 1.061 762 A CA -0.499 51.096 52.037 -0.736 0.000 0.690 762 A CB 1.606 20.429 19.000 -0.296 0.000 1.287 762 A HN 0.674 nan 8.150 nan 0.000 0.402 763 W N 0.870 122.007 121.300 -0.273 0.000 3.083 763 W HA 0.553 5.233 4.660 0.032 0.000 0.333 763 W C -1.089 175.318 176.519 -0.186 0.000 1.217 763 W CA -0.286 56.870 57.345 -0.315 0.000 1.170 763 W CB 2.370 31.566 29.460 -0.440 0.000 1.437 763 W HN 1.026 nan 8.180 nan 0.000 0.557 764 D N -0.965 119.481 120.400 0.077 0.000 2.768 764 D HA 0.530 5.192 4.640 0.036 0.000 0.327 764 D C -1.907 174.462 176.300 0.115 0.000 1.302 764 D CA -0.631 53.438 54.000 0.114 0.000 0.897 764 D CB 1.964 42.793 40.800 0.049 0.000 1.420 764 D HN 0.144 nan 8.370 nan 0.000 0.494 765 V N -0.157 119.851 119.914 0.157 0.000 2.653 765 V HA 0.508 4.649 4.120 0.036 0.000 0.298 765 V C -1.780 174.411 176.094 0.161 0.000 1.097 765 V CA -0.454 61.952 62.300 0.176 0.000 0.908 765 V CB 1.606 33.600 31.823 0.285 0.000 1.024 765 V HN 0.586 nan 8.190 nan 0.000 0.435 766 V N 7.257 127.223 119.914 0.086 0.000 2.276 766 V HA 0.770 4.912 4.120 0.036 0.000 0.268 766 V C 0.521 176.622 176.094 0.011 0.000 1.032 766 V CA 0.147 62.473 62.300 0.044 0.000 0.810 766 V CB 1.142 32.956 31.823 -0.015 0.000 1.060 766 V HN 1.094 nan 8.190 nan 0.000 0.446 767 A N 5.656 128.481 122.820 0.009 0.000 2.312 767 A HA 0.844 5.186 4.320 0.036 0.000 0.326 767 A C -1.848 175.636 177.584 -0.166 0.000 1.172 767 A CA -1.607 50.358 52.037 -0.120 0.000 0.821 767 A CB 1.377 20.276 19.000 -0.167 0.000 1.166 767 A HN 0.534 nan 8.150 nan 0.000 0.493 768 P HA 0.143 nan 4.420 nan 0.000 0.220 768 P C 0.677 177.842 177.300 -0.224 0.000 1.152 768 P CA 1.501 64.351 63.100 -0.417 0.000 0.812 768 P CB 0.321 31.718 31.700 -0.505 0.000 0.792 769 G N -1.785 106.920 108.800 -0.159 0.000 2.495 769 G HA2 0.203 4.185 3.960 0.036 0.000 0.294 769 G HA3 0.203 4.185 3.960 0.036 0.000 0.294 769 G C -0.320 174.554 174.900 -0.044 0.000 1.397 769 G CA -0.238 44.823 45.100 -0.066 0.000 0.790 769 G HN -0.192 nan 8.290 nan 0.000 0.486 770 Q N 0.057 119.843 119.800 -0.023 0.000 2.084 770 Q HA 0.071 4.432 4.340 0.036 0.000 0.202 770 Q C 1.397 177.410 176.000 0.022 0.000 0.978 770 Q CA 1.998 57.760 55.803 -0.069 0.000 0.844 770 Q CB -0.164 28.489 28.738 -0.141 0.000 0.898 770 Q HN 0.566 nan 8.270 nan 0.000 0.426 771 S N -1.488 114.281 115.700 0.113 0.000 2.508 771 S HA 0.591 5.083 4.470 0.036 0.000 0.284 771 S C 0.499 175.219 174.600 0.200 0.000 1.192 771 S CA -0.257 58.061 58.200 0.197 0.000 1.070 771 S CB 1.331 64.696 63.200 0.276 0.000 1.004 771 S HN 0.435 nan 8.310 nan 0.000 0.493 772 G N 3.226 112.168 108.800 0.236 0.000 3.159 772 G HA2 0.174 4.156 3.960 0.036 0.000 0.232 772 G HA3 0.174 4.156 3.960 0.036 0.000 0.232 772 G C -0.036 175.083 174.900 0.364 0.000 1.116 772 G CA -0.367 44.882 45.100 0.249 0.000 0.767 772 G HN 0.632 nan 8.290 nan 0.000 0.547 773 F N 1.854 121.933 119.950 0.215 0.000 2.495 773 F HA 0.530 5.078 4.527 0.035 0.000 0.365 773 F C -0.065 175.784 175.800 0.082 0.000 1.090 773 F CA -0.729 57.352 58.000 0.135 0.000 1.235 773 F CB 0.486 39.544 39.000 0.097 0.000 1.119 773 F HN -0.153 nan 8.300 nan 0.000 0.562 774 I N 6.431 126.501 120.570 -0.832 0.000 2.447 774 I HA 0.426 4.618 4.170 0.036 0.000 0.287 774 I C -0.018 175.425 176.117 -1.122 0.000 1.023 774 I CA -0.976 59.870 61.300 -0.757 0.000 1.083 774 I CB 1.509 39.249 38.000 -0.433 0.000 1.245 774 I HN 0.753 nan 8.210 nan 0.000 0.434 775 A N 7.602 129.968 122.820 -0.756 0.000 2.346 775 A HA 0.418 4.760 4.320 0.036 0.000 0.252 775 A C -1.644 175.797 177.584 -0.238 0.000 1.089 775 A CA -0.941 50.860 52.037 -0.394 0.000 0.797 775 A CB -0.284 18.721 19.000 0.007 0.000 1.047 775 A HN 0.584 nan 8.150 nan 0.000 0.494 776 P HA -0.178 nan 4.420 nan 0.000 0.216 776 P C 0.460 177.722 177.300 -0.064 0.000 1.150 776 P CA 1.799 64.859 63.100 -0.068 0.000 0.843 776 P CB -0.079 31.612 31.700 -0.014 0.000 0.787 777 D N -2.015 118.354 120.400 -0.052 0.000 2.324 777 D HA 0.096 4.758 4.640 0.036 0.000 0.235 777 D C 1.356 177.616 176.300 -0.067 0.000 1.095 777 D CA 0.517 54.490 54.000 -0.045 0.000 0.871 777 D CB -1.040 39.745 40.800 -0.024 0.000 0.906 777 D HN 0.256 nan 8.370 nan 0.000 0.522 778 G N -0.463 108.274 108.800 -0.106 0.000 2.176 778 G HA2 -0.276 3.705 3.960 0.036 0.000 0.253 778 G HA3 -0.276 3.705 3.960 0.036 0.000 0.253 778 G C 0.378 175.187 174.900 -0.153 0.000 0.979 778 G CA 0.287 45.308 45.100 -0.132 0.000 0.641 778 G HN 0.443 nan 8.290 nan 0.000 0.530 779 T N 1.998 116.477 114.554 -0.125 0.000 2.784 779 T HA 0.439 4.810 4.350 0.036 0.000 0.291 779 T C 0.961 175.561 174.700 -0.166 0.000 0.942 779 T CA 0.337 62.373 62.100 -0.107 0.000 1.161 779 T CB 1.456 70.302 68.868 -0.037 0.000 0.885 779 T HN 1.432 nan 8.240 nan 0.000 0.534 780 V N 1.561 121.338 119.914 -0.228 0.000 2.775 780 V HA 0.360 4.502 4.120 0.036 0.000 0.299 780 V C 0.348 176.381 176.094 -0.101 0.000 1.062 780 V CA -1.149 60.940 62.300 -0.352 0.000 1.063 780 V CB 0.861 32.222 31.823 -0.769 0.000 0.994 780 V HN 0.765 nan 8.190 nan 0.000 0.483 781 D N 2.700 123.126 120.400 0.044 0.000 2.378 781 D HA 0.090 4.752 4.640 0.036 0.000 0.238 781 D C 1.446 177.788 176.300 0.069 0.000 1.180 781 D CA 0.477 54.576 54.000 0.165 0.000 0.895 781 D CB 0.950 41.936 40.800 0.309 0.000 1.192 781 D HN 0.821 nan 8.370 nan 0.000 0.438 782 K N 0.889 121.263 120.400 -0.043 0.000 2.281 782 K HA -0.196 4.146 4.320 0.036 0.000 0.203 782 K C 0.422 176.814 176.600 -0.347 0.000 1.046 782 K CA 1.350 57.508 56.287 -0.215 0.000 0.938 782 K CB -0.248 32.043 32.500 -0.349 0.000 0.737 782 K HN 0.526 nan 8.250 nan 0.000 0.458 783 H N -0.985 118.160 119.070 0.124 0.000 2.472 783 H HA 0.106 4.684 4.556 0.036 0.000 0.287 783 H C 0.178 175.583 175.328 0.129 0.000 1.112 783 H CA -0.530 55.578 56.048 0.100 0.000 1.021 783 H CB 0.264 30.065 29.762 0.065 0.000 1.635 783 H HN 0.225 nan 8.280 nan 0.000 0.559 784 Y N 1.982 122.328 120.300 0.077 0.000 2.395 784 Y HA -0.075 4.499 4.550 0.040 0.000 0.293 784 Y C 1.251 177.162 175.900 0.017 0.000 1.123 784 Y CA 1.247 59.379 58.100 0.053 0.000 1.227 784 Y CB 0.772 39.251 38.460 0.031 0.000 1.012 784 Y HN 0.388 nan 8.280 nan 0.000 0.552 785 E N -1.283 118.968 120.200 0.085 0.000 2.933 785 E HA 0.054 4.426 4.350 0.036 0.000 0.175 785 E C -0.215 176.390 176.600 0.008 0.000 0.932 785 E CA 0.376 56.762 56.400 -0.024 0.000 1.340 785 E CB -0.435 29.298 29.700 0.055 0.000 1.025 785 E HN 0.455 nan 8.360 nan 0.000 0.461 786 D N 0.897 121.329 120.400 0.054 0.000 2.328 786 D HA -0.066 4.596 4.640 0.036 0.000 0.226 786 D C 1.095 177.424 176.300 0.048 0.000 1.066 786 D CA 0.113 54.155 54.000 0.070 0.000 0.861 786 D CB 0.224 41.105 40.800 0.136 0.000 0.912 786 D HN 0.294 nan 8.370 nan 0.000 0.521 787 Q N -0.642 119.165 119.800 0.012 0.000 2.164 787 Q HA 0.181 4.543 4.340 0.036 0.000 0.226 787 Q C 1.246 177.256 176.000 0.017 0.000 0.813 787 Q CA -0.347 55.471 55.803 0.023 0.000 0.978 787 Q CB 0.651 29.404 28.738 0.024 0.000 1.149 787 Q HN 0.068 nan 8.270 nan 0.000 0.489 788 L N 1.321 122.512 121.223 -0.053 0.000 2.005 788 L HA -0.145 4.216 4.340 0.036 0.000 0.207 788 L C 1.966 178.849 176.870 0.022 0.000 1.072 788 L CA 1.909 56.690 54.840 -0.099 0.000 0.744 788 L CB -0.101 41.842 42.059 -0.193 0.000 0.895 788 L HN -0.043 nan 8.230 nan 0.000 0.433 789 K N -0.877 119.537 120.400 0.022 0.000 2.097 789 K HA -0.165 4.177 4.320 0.036 0.000 0.205 789 K C 2.081 178.707 176.600 0.043 0.000 1.050 789 K CA 1.676 57.984 56.287 0.035 0.000 0.938 789 K CB -0.580 31.936 32.500 0.028 0.000 0.718 789 K HN 0.422 nan 8.250 nan 0.000 0.442 790 M N -0.305 119.329 119.600 0.057 0.000 2.108 790 M HA -0.241 4.260 4.480 0.036 0.000 0.261 790 M C 2.141 178.484 176.300 0.072 0.000 1.066 790 M CA 1.622 56.959 55.300 0.062 0.000 1.107 790 M CB -0.272 32.370 32.600 0.069 0.000 1.356 790 M HN 0.078 nan 8.290 nan 0.000 0.406 791 Y N 1.118 121.422 120.300 0.007 0.000 2.114 791 Y HA -0.308 4.261 4.550 0.031 0.000 0.284 791 Y C 2.334 178.161 175.900 -0.122 0.000 1.143 791 Y CA 2.576 60.684 58.100 0.013 0.000 1.135 791 Y CB -0.560 37.959 38.460 0.098 0.000 0.980 791 Y HN 0.432 nan 8.280 nan 0.000 0.499 792 E N -0.199 119.983 120.200 -0.029 0.000 2.097 792 E HA -0.257 4.115 4.350 0.036 0.000 0.196 792 E C 1.038 177.409 176.600 -0.382 0.000 1.000 792 E CA 1.632 57.926 56.400 -0.176 0.000 0.804 792 E CB -0.238 29.458 29.700 -0.008 0.000 0.740 792 E HN 0.505 nan 8.360 nan 0.000 0.454 793 N N -0.362 118.212 118.700 -0.210 0.000 2.276 793 N HA 0.014 4.775 4.740 0.036 0.000 0.212 793 N C -0.573 174.971 175.510 0.057 0.000 1.127 793 N CA 0.254 53.260 53.050 -0.073 0.000 0.834 793 N CB 0.361 38.862 38.487 0.025 0.000 1.014 793 N HN 0.140 nan 8.380 nan 0.000 0.491 794 F N -0.892 119.048 119.950 -0.016 0.000 3.018 794 F HA -0.204 4.342 4.527 0.032 0.000 0.287 794 F C 1.292 177.235 175.800 0.239 0.000 0.813 794 F CA 0.428 58.476 58.000 0.080 0.000 1.209 794 F CB -1.944 37.096 39.000 0.066 0.000 1.321 794 F HN -0.003 nan 8.300 nan 0.000 0.477 795 G N 0.308 109.222 108.800 0.191 0.000 2.588 795 G HA2 0.735 4.717 3.960 0.036 0.000 0.281 795 G HA3 0.735 4.717 3.960 0.036 0.000 0.281 795 G C -0.101 174.831 174.900 0.053 0.000 1.236 795 G CA -0.259 44.884 45.100 0.072 0.000 0.969 795 G HN 0.487 nan 8.290 nan 0.000 0.504 796 R N -1.392 119.033 120.500 -0.125 0.000 2.690 796 R HA 0.527 4.889 4.340 0.036 0.000 0.269 796 R C -1.340 174.913 176.300 -0.078 0.000 1.037 796 R CA -1.109 54.900 56.100 -0.152 0.000 0.877 796 R CB 1.360 31.308 30.300 -0.588 0.000 1.255 796 R HN 0.672 nan 8.270 nan 0.000 0.467 797 K N 0.782 121.172 120.400 -0.015 0.000 2.259 797 K HA 0.480 4.822 4.320 0.036 0.000 0.249 797 K C -0.858 175.655 176.600 -0.145 0.000 0.942 797 K CA -0.826 55.434 56.287 -0.045 0.000 0.816 797 K CB 2.224 34.676 32.500 -0.079 0.000 1.155 797 K HN 0.470 nan 8.250 nan 0.000 0.428 798 S N 2.169 117.629 115.700 -0.400 0.000 2.562 798 S HA 0.151 4.643 4.470 0.036 0.000 0.281 798 S C -0.052 173.811 174.600 -1.228 0.000 1.333 798 S CA -0.594 56.989 58.200 -1.028 0.000 1.052 798 S CB 0.082 62.370 63.200 -1.520 0.000 0.884 798 S HN 0.408 nan 8.310 nan 0.000 0.506 799 L N 3.074 123.673 121.223 -1.040 0.000 2.275 799 L HA 0.412 4.774 4.340 0.036 0.000 0.288 799 L C -0.600 175.805 176.870 -0.775 0.000 1.046 799 L CA -0.441 53.947 54.840 -0.755 0.000 0.805 799 L CB 0.639 42.456 42.059 -0.403 0.000 1.193 799 L HN 0.703 nan 8.230 nan 0.000 0.426 800 W N 3.896 125.093 121.300 -0.171 0.000 2.375 800 W HA 0.397 5.082 4.660 0.040 0.000 0.336 800 W C 0.516 176.997 176.519 -0.063 0.000 1.160 800 W CA -0.697 56.568 57.345 -0.133 0.000 1.266 800 W CB 1.112 30.507 29.460 -0.108 0.000 1.195 800 W HN 0.352 nan 8.180 nan 0.000 0.599 801 L N 1.275 122.633 121.223 0.226 0.000 2.666 801 L HA 0.224 4.586 4.340 0.036 0.000 0.184 801 L C 1.364 178.302 176.870 0.114 0.000 1.092 801 L CA 0.945 55.888 54.840 0.172 0.000 0.857 801 L CB -0.709 41.444 42.059 0.157 0.000 1.281 801 L HN 0.389 nan 8.230 nan 0.000 0.489 802 T N -2.064 112.542 114.554 0.087 0.000 2.856 802 T HA 0.076 4.448 4.350 0.036 0.000 0.306 802 T C 1.038 175.694 174.700 -0.072 0.000 1.062 802 T CA -0.086 62.020 62.100 0.010 0.000 1.083 802 T CB 0.680 69.565 68.868 0.029 0.000 0.984 802 T HN 0.255 nan 8.240 nan 0.000 0.542 803 K N 0.351 120.688 120.400 -0.105 0.000 2.057 803 K HA -0.189 4.153 4.320 0.036 0.000 0.207 803 K C 2.539 179.080 176.600 -0.098 0.000 1.049 803 K CA 1.710 57.922 56.287 -0.124 0.000 0.931 803 K CB -0.181 32.264 32.500 -0.091 0.000 0.714 803 K HN 0.830 nan 8.250 nan 0.000 0.440 804 Q N 1.006 120.761 119.800 -0.075 0.000 2.084 804 Q HA -0.212 4.149 4.340 0.036 0.000 0.202 804 Q C 1.045 176.966 176.000 -0.132 0.000 0.978 804 Q CA 1.873 57.623 55.803 -0.089 0.000 0.844 804 Q CB 0.079 28.779 28.738 -0.063 0.000 0.898 804 Q HN 0.212 nan 8.270 nan 0.000 0.426 805 D N -0.089 120.243 120.400 -0.113 0.000 2.149 805 D HA -0.094 4.568 4.640 0.036 0.000 0.201 805 D C 2.057 178.172 176.300 -0.309 0.000 0.972 805 D CA 0.943 54.817 54.000 -0.210 0.000 0.835 805 D CB -0.044 40.719 40.800 -0.061 0.000 0.966 805 D HN 0.138 nan 8.370 nan 0.000 0.476 806 V N 1.662 121.486 119.914 -0.151 0.000 2.295 806 V HA -0.193 3.949 4.120 0.036 0.000 0.246 806 V C 2.400 178.405 176.094 -0.149 0.000 1.049 806 V CA 1.506 63.739 62.300 -0.112 0.000 1.024 806 V CB -0.313 31.478 31.823 -0.052 0.000 0.648 806 V HN 0.122 nan 8.190 nan 0.000 0.447 807 E N 0.431 120.543 120.200 -0.148 0.000 2.077 807 E HA -0.194 4.178 4.350 0.036 0.000 0.193 807 E C 2.333 178.804 176.600 -0.214 0.000 0.989 807 E CA 1.559 57.872 56.400 -0.144 0.000 0.800 807 E CB -0.582 29.047 29.700 -0.117 0.000 0.746 807 E HN 0.574 nan 8.360 nan 0.000 0.452 808 A N 0.523 123.153 122.820 -0.317 0.000 2.070 808 A HA -0.162 4.180 4.320 0.036 0.000 0.220 808 A C 1.104 178.229 177.584 -0.766 0.000 1.159 808 A CA 1.375 53.104 52.037 -0.513 0.000 0.656 808 A CB -0.522 18.123 19.000 -0.592 0.000 0.800 808 A HN 0.259 nan 8.150 nan 0.000 0.453 809 H N -1.503 117.333 119.070 -0.390 0.000 2.581 809 H HA 0.245 4.824 4.556 0.038 0.000 0.275 809 H C 0.230 175.479 175.328 -0.132 0.000 1.126 809 H CA -0.245 55.621 56.048 -0.303 0.000 1.097 809 H CB 0.220 29.637 29.762 -0.576 0.000 1.626 809 H HN 0.365 nan 8.280 nan 0.000 0.565 810 K N 1.742 122.096 120.400 -0.076 0.000 2.416 810 K HA -0.054 4.288 4.320 0.036 0.000 0.283 810 K C 0.964 177.567 176.600 0.005 0.000 1.037 810 K CA 0.164 56.437 56.287 -0.024 0.000 0.995 810 K CB 0.773 33.245 32.500 -0.047 0.000 0.938 810 K HN 0.445 nan 8.250 nan 0.000 0.475 811 E N 2.510 122.734 120.200 0.040 0.000 2.244 811 E HA -0.013 4.358 4.350 0.036 0.000 0.196 811 E C -0.534 176.093 176.600 0.046 0.000 0.939 811 E CA 0.213 56.648 56.400 0.059 0.000 0.884 811 E CB 0.430 30.196 29.700 0.111 0.000 0.850 811 E HN 0.674 nan 8.360 nan 0.000 0.481 812 S N -0.408 115.316 115.700 0.041 0.000 2.588 812 S HA 0.408 4.900 4.470 0.036 0.000 0.269 812 S C -1.237 173.376 174.600 0.021 0.000 1.157 812 S CA -0.995 57.224 58.200 0.031 0.000 0.824 812 S CB 1.722 64.947 63.200 0.041 0.000 1.126 812 S HN 0.237 nan 8.310 nan 0.000 0.464 813 Q N 0.091 119.900 119.800 0.014 0.000 2.462 813 Q HA 0.757 5.118 4.340 0.036 0.000 0.285 813 Q C -1.605 174.399 176.000 0.005 0.000 1.035 813 Q CA -0.881 54.928 55.803 0.009 0.000 0.799 813 Q CB 2.048 30.788 28.738 0.003 0.000 1.452 813 Q HN 0.836 nan 8.270 nan 0.000 0.404 814 E N 1.051 121.251 120.200 0.001 0.000 2.308 814 E HA 0.548 4.919 4.350 0.036 0.000 0.275 814 E C -1.793 174.795 176.600 -0.020 0.000 0.890 814 E CA -0.882 55.514 56.400 -0.006 0.000 0.754 814 E CB 2.559 32.255 29.700 -0.006 0.000 1.207 814 E HN 0.469 nan 8.360 nan 0.000 0.426 815 V N 5.327 125.224 119.914 -0.027 0.000 2.487 815 V HA 0.439 4.581 4.120 0.036 0.000 0.298 815 V C -0.308 175.714 176.094 -0.121 0.000 1.028 815 V CA -0.624 61.630 62.300 -0.077 0.000 0.860 815 V CB 1.300 33.095 31.823 -0.048 0.000 0.991 815 V HN 0.618 nan 8.190 nan 0.000 0.427 816 L N 4.310 125.408 121.223 -0.208 0.000 2.330 816 L HA 0.669 5.031 4.340 0.036 0.000 0.271 816 L C -0.935 175.675 176.870 -0.432 0.000 1.013 816 L CA -0.792 53.936 54.840 -0.187 0.000 0.816 816 L CB 1.866 43.867 42.059 -0.096 0.000 1.287 816 L HN 0.646 nan 8.230 nan 0.000 0.435 817 H N 0.856 119.932 119.070 0.009 0.000 2.860 817 H HA 0.537 5.115 4.556 0.037 0.000 0.312 817 H C -1.006 174.327 175.328 0.009 0.000 0.995 817 H CA -0.566 55.487 56.048 0.010 0.000 1.311 817 H CB 1.674 31.441 29.762 0.008 0.000 1.478 817 H HN 0.328 nan 8.280 nan 0.000 0.508 818 V N 0.972 120.932 119.914 0.078 0.000 2.789 818 V HA 0.617 4.759 4.120 0.036 0.000 0.311 818 V C -0.589 175.533 176.094 0.048 0.000 1.073 818 V CA -0.973 61.357 62.300 0.051 0.000 0.921 818 V CB 2.153 33.988 31.823 0.020 0.000 1.009 818 V HN 0.456 nan 8.190 nan 0.000 0.426 819 Q N 2.151 121.975 119.800 0.039 0.000 2.342 819 Q HA 0.544 4.905 4.340 0.036 0.000 0.267 819 Q C -0.319 175.694 176.000 0.022 0.000 1.038 819 Q CA -0.555 55.267 55.803 0.032 0.000 0.832 819 Q CB 2.233 30.989 28.738 0.031 0.000 1.323 819 Q HN 0.962 nan 8.270 nan 0.000 0.448 820 R N 0.000 120.512 120.500 0.019 0.000 2.786 820 R HA 0.000 4.362 4.340 0.036 0.000 0.208 820 R CA 0.000 56.109 56.100 0.015 0.000 0.921 820 R CB 0.000 30.309 30.300 0.015 0.000 0.687 820 R HN 0.000 nan 8.270 nan 0.000 0.535