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 1hxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY AALGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TALAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTNMLPQFGG DTAYSDDFFV GAVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.719 177.584 0.225 0.000 1.274 1 A CA 0.000 52.195 52.037 0.263 0.000 0.836 1 A CB 0.000 19.221 19.000 0.368 0.000 0.831 2 E N 2.157 122.454 120.200 0.161 0.000 2.104 2 E HA 0.359 4.710 4.350 0.000 0.000 0.278 2 E C 0.725 177.411 176.600 0.144 0.000 1.127 2 E CA -0.012 56.475 56.400 0.146 0.000 0.897 2 E CB 0.137 29.897 29.700 0.100 0.000 1.043 2 E HN 0.619 nan 8.360 nan 0.000 0.410 3 I N 2.279 122.954 120.570 0.176 0.000 4.057 3 I HA 0.294 4.464 4.170 0.000 0.000 0.334 3 I C -0.395 175.856 176.117 0.224 0.000 1.308 3 I CA -0.384 61.020 61.300 0.173 0.000 1.125 3 I CB 0.359 38.466 38.000 0.178 0.000 1.034 3 I HN 0.320 nan 8.210 nan 0.000 0.401 4 Y N 1.833 122.168 120.300 0.058 0.000 2.442 4 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 4 Y C -1.638 174.287 175.900 0.041 0.000 1.100 4 Y CA -1.063 57.061 58.100 0.039 0.000 1.034 4 Y CB 1.411 39.887 38.460 0.026 0.000 1.285 4 Y HN 0.070 nan 8.280 nan 0.000 0.440 5 N N 5.149 123.576 118.700 -0.456 0.000 2.827 5 N HA 0.217 4.957 4.740 0.000 0.000 0.240 5 N C -2.110 173.169 175.510 -0.385 0.000 1.352 5 N CA -0.393 52.494 53.050 -0.271 0.000 0.760 5 N CB 0.878 39.307 38.487 -0.096 0.000 1.426 5 N HN 0.797 nan 8.380 nan 0.000 0.561 6 K N 1.174 121.300 120.400 -0.457 0.000 2.551 6 K HA 0.422 4.742 4.320 0.000 0.000 0.269 6 K C -1.153 175.395 176.600 -0.087 0.000 0.949 6 K CA -0.355 55.759 56.287 -0.288 0.000 0.849 6 K CB 1.005 33.260 32.500 -0.409 0.000 1.411 6 K HN 0.037 nan 8.250 nan 0.000 0.432 7 D N 2.245 122.626 120.400 -0.031 0.000 2.686 7 D HA -0.191 4.449 4.640 0.000 0.000 0.235 7 D C 0.819 177.144 176.300 0.042 0.000 1.160 7 D CA 2.200 56.212 54.000 0.020 0.000 0.645 7 D CB -1.269 39.560 40.800 0.048 0.000 1.039 7 D HN 1.116 nan 8.370 nan 0.000 0.423 8 G N -0.542 108.276 108.800 0.031 0.000 2.284 8 G HA2 -0.399 3.562 3.960 0.000 0.000 0.261 8 G HA3 -0.399 3.562 3.960 0.000 0.000 0.261 8 G C 0.304 175.247 174.900 0.073 0.000 0.997 8 G CA 0.560 45.689 45.100 0.049 0.000 0.621 8 G HN 0.666 nan 8.290 nan 0.000 0.534 9 N N 0.664 119.424 118.700 0.100 0.000 2.456 9 N HA 0.610 5.350 4.740 0.000 0.000 0.296 9 N C -0.390 175.218 175.510 0.164 0.000 1.102 9 N CA -0.224 52.915 53.050 0.149 0.000 0.924 9 N CB 0.851 39.456 38.487 0.197 0.000 1.186 9 N HN 0.676 nan 8.380 nan 0.000 0.492 10 K N 0.578 121.080 120.400 0.170 0.000 2.482 10 K HA 0.621 4.941 4.320 0.000 0.000 0.251 10 K C -1.759 174.961 176.600 0.200 0.000 0.936 10 K CA -0.869 55.521 56.287 0.171 0.000 0.791 10 K CB 1.529 34.092 32.500 0.106 0.000 1.213 10 K HN 0.144 nan 8.250 nan 0.000 0.428 11 V N 2.347 122.401 119.914 0.235 0.000 2.487 11 V HA 0.298 4.418 4.120 0.000 0.000 0.298 11 V C -1.042 175.183 176.094 0.219 0.000 1.028 11 V CA -0.610 61.814 62.300 0.207 0.000 0.860 11 V CB 1.643 33.553 31.823 0.146 0.000 0.991 11 V HN 0.940 nan 8.190 nan 0.000 0.427 12 D N 4.518 125.067 120.400 0.248 0.000 2.414 12 D HA 0.313 4.953 4.640 0.000 0.000 0.232 12 D C -1.058 175.448 176.300 0.342 0.000 1.070 12 D CA -0.429 53.728 54.000 0.262 0.000 0.839 12 D CB 1.940 42.872 40.800 0.221 0.000 1.079 12 D HN 0.404 nan 8.370 nan 0.000 0.521 13 L N 6.565 127.972 121.223 0.307 0.000 2.257 13 L HA 0.378 4.718 4.340 0.000 0.000 0.290 13 L C -1.273 175.737 176.870 0.233 0.000 1.044 13 L CA -0.377 54.633 54.840 0.284 0.000 0.810 13 L CB 0.351 42.590 42.059 0.300 0.000 1.193 13 L HN 0.323 nan 8.230 nan 0.000 0.425 14 Y N 3.060 123.309 120.300 -0.086 0.000 2.633 14 Y HA 1.036 5.587 4.550 0.001 0.000 0.339 14 Y C 0.056 175.485 175.900 -0.785 0.000 1.045 14 Y CA -0.660 57.117 58.100 -0.538 0.000 1.098 14 Y CB 1.531 39.809 38.460 -0.304 0.000 1.296 14 Y HN 0.772 nan 8.280 nan 0.000 0.494 15 G N 0.610 108.841 108.800 -0.949 0.000 2.320 15 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 15 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 15 G C -2.242 172.476 174.900 -0.304 0.000 1.306 15 G CA -0.875 43.905 45.100 -0.534 0.000 0.836 15 G HN 1.095 nan 8.290 nan 0.000 0.517 16 K N -1.858 118.531 120.400 -0.017 0.000 2.642 16 K HA 0.768 5.088 4.320 0.000 0.000 0.290 16 K C -1.317 175.330 176.600 0.078 0.000 1.006 16 K CA -0.676 55.654 56.287 0.072 0.000 0.869 16 K CB 1.711 34.198 32.500 -0.022 0.000 1.499 16 K HN 1.811 nan 8.250 nan 0.000 0.403 17 A N 1.431 124.316 122.820 0.108 0.000 2.332 17 A HA 0.578 4.898 4.320 0.000 0.000 0.300 17 A C -1.205 176.352 177.584 -0.046 0.000 1.153 17 A CA -0.742 51.311 52.037 0.027 0.000 0.764 17 A CB 1.388 20.442 19.000 0.089 0.000 1.174 17 A HN 0.347 nan 8.150 nan 0.000 0.467 18 V N 2.761 122.546 119.914 -0.215 0.000 2.313 18 V HA 0.546 4.666 4.120 0.000 0.000 0.278 18 V C 0.919 176.946 176.094 -0.111 0.000 1.017 18 V CA -0.263 61.909 62.300 -0.213 0.000 0.823 18 V CB 1.383 32.930 31.823 -0.460 0.000 1.010 18 V HN 1.066 nan 8.190 nan 0.000 0.443 19 G N 4.749 113.521 108.800 -0.046 0.000 2.358 19 G HA2 0.526 4.486 3.960 0.000 0.000 0.273 19 G HA3 0.526 4.486 3.960 0.000 0.000 0.273 19 G C -1.058 173.846 174.900 0.006 0.000 1.215 19 G CA -0.060 45.035 45.100 -0.009 0.000 0.910 19 G HN 0.529 nan 8.290 nan 0.000 0.467 20 L N 2.118 123.372 121.223 0.052 0.000 2.493 20 L HA 0.681 5.021 4.340 0.000 0.000 0.265 20 L C -1.294 175.618 176.870 0.070 0.000 0.954 20 L CA -1.067 53.827 54.840 0.090 0.000 0.844 20 L CB 2.220 44.383 42.059 0.173 0.000 1.302 20 L HN 0.699 nan 8.230 nan 0.000 0.405 21 H N 3.344 122.412 119.070 -0.003 0.000 2.856 21 H HA 0.634 5.190 4.556 0.000 0.000 0.355 21 H C -1.716 173.584 175.328 -0.047 0.000 1.079 21 H CA -0.367 55.591 56.048 -0.150 0.000 1.240 21 H CB 1.226 30.826 29.762 -0.269 0.000 1.701 21 H HN 0.477 nan 8.280 nan 0.000 0.527 22 Y N 4.423 124.431 120.300 -0.487 0.000 2.330 22 Y HA 0.306 4.856 4.550 0.000 0.000 0.336 22 Y C -0.779 174.930 175.900 -0.318 0.000 1.036 22 Y CA -1.190 56.794 58.100 -0.193 0.000 1.125 22 Y CB 0.602 39.039 38.460 -0.039 0.000 1.194 22 Y HN 0.520 nan 8.280 nan 0.000 0.469 23 F N 1.858 122.008 119.950 0.333 0.000 2.403 23 F HA 0.558 5.085 4.527 0.000 0.000 0.355 23 F C 0.340 176.249 175.800 0.183 0.000 1.119 23 F CA -0.179 57.974 58.000 0.255 0.000 1.007 23 F CB 1.325 40.465 39.000 0.234 0.000 1.194 23 F HN 0.310 nan 8.300 nan 0.000 0.443 24 S N 1.957 117.835 115.700 0.296 0.000 2.911 24 S HA 0.651 5.122 4.470 0.000 0.000 0.319 24 S C -1.185 173.517 174.600 0.170 0.000 1.154 24 S CA -1.106 57.217 58.200 0.203 0.000 0.857 24 S CB 2.348 65.633 63.200 0.142 0.000 1.279 24 S HN 0.484 nan 8.310 nan 0.000 0.593 25 K N -0.796 119.677 120.400 0.123 0.000 2.400 25 K HA 0.675 4.995 4.320 0.000 0.000 0.246 25 K C 0.070 176.717 176.600 0.078 0.000 0.995 25 K CA 0.247 56.596 56.287 0.103 0.000 0.840 25 K CB 1.573 34.128 32.500 0.092 0.000 1.293 25 K HN 1.006 nan 8.250 nan 0.000 0.445 26 G N 1.283 110.123 108.800 0.067 0.000 2.508 26 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 26 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 26 G C -0.113 174.815 174.900 0.046 0.000 1.287 26 G CA 0.156 45.287 45.100 0.052 0.000 0.916 26 G HN 0.713 nan 8.290 nan 0.000 0.574 27 N N 0.947 119.668 118.700 0.035 0.000 2.398 27 N HA 0.383 5.124 4.740 0.000 0.000 0.188 27 N C 1.845 177.368 175.510 0.022 0.000 1.122 27 N CA 1.830 54.896 53.050 0.027 0.000 0.866 27 N CB -0.091 38.408 38.487 0.020 0.000 0.970 27 N HN 1.994 nan 8.380 nan 0.000 0.462 28 G N 0.322 109.138 108.800 0.027 0.000 2.234 28 G HA2 -0.302 3.658 3.960 0.000 0.000 0.235 28 G HA3 -0.302 3.658 3.960 0.000 0.000 0.235 28 G C 0.733 175.639 174.900 0.010 0.000 0.997 28 G CA 0.298 45.412 45.100 0.024 0.000 0.623 28 G HN 0.484 nan 8.290 nan 0.000 0.514 29 E N -0.025 120.176 120.200 0.003 0.000 2.463 29 E HA 0.002 4.352 4.350 0.000 0.000 0.201 29 E C 1.533 178.125 176.600 -0.015 0.000 1.045 29 E CA 0.981 57.373 56.400 -0.014 0.000 0.872 29 E CB -0.055 29.635 29.700 -0.016 0.000 0.797 29 E HN 0.523 nan 8.360 nan 0.000 0.538 30 N N 0.034 118.736 118.700 0.004 0.000 2.299 30 N HA -0.005 4.735 4.740 0.000 0.000 0.246 30 N C -0.648 174.873 175.510 0.019 0.000 1.254 30 N CA -0.155 52.899 53.050 0.008 0.000 0.879 30 N CB 0.672 39.172 38.487 0.023 0.000 1.214 30 N HN 0.045 nan 8.380 nan 0.000 0.510 31 S N -1.584 114.124 115.700 0.015 0.000 2.768 31 S HA 0.196 4.666 4.470 0.000 0.000 0.300 31 S C 0.914 175.520 174.600 0.009 0.000 1.122 31 S CA -0.641 57.577 58.200 0.029 0.000 0.995 31 S CB 0.451 63.679 63.200 0.046 0.000 1.195 31 S HN 0.197 nan 8.310 nan 0.000 0.547 32 Y N 0.729 120.947 120.300 -0.138 0.000 2.130 32 Y HA 0.225 4.775 4.550 0.001 0.000 0.287 32 Y C 2.137 177.895 175.900 -0.237 0.000 1.124 32 Y CA 2.046 60.013 58.100 -0.222 0.000 1.118 32 Y CB -0.917 37.312 38.460 -0.385 0.000 0.994 32 Y HN 0.732 nan 8.280 nan 0.000 0.497 33 G N -1.118 107.499 108.800 -0.305 0.000 2.850 33 G HA2 0.438 4.398 3.960 0.000 0.000 0.211 33 G HA3 0.438 4.398 3.960 0.000 0.000 0.211 33 G C 0.469 175.447 174.900 0.130 0.000 1.124 33 G CA 0.412 45.356 45.100 -0.260 0.000 0.769 33 G HN 0.948 nan 8.290 nan 0.000 0.535 34 G N -0.368 108.496 108.800 0.106 0.000 2.396 34 G HA2 0.099 4.059 3.960 0.000 0.000 0.254 34 G HA3 0.099 4.059 3.960 0.000 0.000 0.254 34 G C -1.291 173.714 174.900 0.176 0.000 1.248 34 G CA -0.146 45.036 45.100 0.138 0.000 1.033 34 G HN 0.749 nan 8.290 nan 0.000 0.502 35 N N -0.572 118.180 118.700 0.087 0.000 2.396 35 N HA 0.749 5.490 4.740 0.000 0.000 0.275 35 N C 0.271 175.688 175.510 -0.156 0.000 1.218 35 N CA 1.778 54.840 53.050 0.019 0.000 0.812 35 N CB 1.718 40.232 38.487 0.045 0.000 1.592 35 N HN 2.594 nan 8.380 nan 0.000 0.480 36 G N 1.193 109.756 108.800 -0.396 0.000 2.725 36 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 36 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 36 G C -1.034 173.364 174.900 -0.837 0.000 1.357 36 G CA -0.222 44.507 45.100 -0.618 0.000 0.866 36 G HN 0.828 nan 8.290 nan 0.000 0.548 37 D N 0.038 120.162 120.400 -0.460 0.000 2.493 37 D HA 0.402 5.042 4.640 0.000 0.000 0.240 37 D C 1.356 177.487 176.300 -0.282 0.000 1.142 37 D CA 0.318 54.172 54.000 -0.244 0.000 0.872 37 D CB 0.276 41.051 40.800 -0.041 0.000 1.173 37 D HN 0.341 nan 8.370 nan 0.000 0.467 38 M N 2.251 121.687 119.600 -0.274 0.000 2.511 38 M HA 0.076 4.556 4.480 0.000 0.000 0.387 38 M C 0.014 176.300 176.300 -0.022 0.000 1.112 38 M CA -0.310 54.809 55.300 -0.303 0.000 0.921 38 M CB -0.308 31.840 32.600 -0.753 0.000 1.501 38 M HN 0.227 nan 8.290 nan 0.000 0.538 39 T N 2.927 117.504 114.554 0.039 0.000 2.939 39 T HA 0.110 4.460 4.350 0.000 0.000 0.312 39 T C -0.503 174.343 174.700 0.243 0.000 1.064 39 T CA 1.031 63.203 62.100 0.121 0.000 1.136 39 T CB -0.058 68.841 68.868 0.052 0.000 1.035 39 T HN 0.419 nan 8.240 nan 0.000 0.538 40 Y N -0.921 119.392 120.300 0.022 0.000 2.641 40 Y HA 0.692 5.242 4.550 0.000 0.000 0.333 40 Y C -1.013 174.940 175.900 0.088 0.000 1.174 40 Y CA -1.763 56.367 58.100 0.051 0.000 1.057 40 Y CB 0.633 39.106 38.460 0.021 0.000 1.322 40 Y HN 0.785 nan 8.280 nan 0.000 0.457 41 A N 1.453 124.313 122.820 0.065 0.000 2.485 41 A HA 1.062 5.382 4.320 0.000 0.000 0.292 41 A C -1.361 176.339 177.584 0.192 0.000 1.147 41 A CA -0.543 51.515 52.037 0.035 0.000 0.750 41 A CB 1.410 20.474 19.000 0.108 0.000 1.331 41 A HN 2.001 nan 8.150 nan 0.000 0.419 42 A N -0.492 122.420 122.820 0.154 0.000 2.572 42 A HA 0.792 5.112 4.320 0.000 0.000 0.295 42 A C -1.763 175.874 177.584 0.089 0.000 1.072 42 A CA -0.360 51.765 52.037 0.146 0.000 0.691 42 A CB 1.520 20.561 19.000 0.068 0.000 1.291 42 A HN 1.953 nan 8.150 nan 0.000 0.404 43 L N 0.701 121.932 121.223 0.014 0.000 2.482 43 L HA 0.870 5.210 4.340 0.000 0.000 0.263 43 L C -0.044 176.515 176.870 -0.518 0.000 0.957 43 L CA 0.708 55.474 54.840 -0.123 0.000 0.836 43 L CB 2.199 44.372 42.059 0.190 0.000 1.324 43 L HN 1.479 nan 8.230 nan 0.000 0.406 44 G N 2.229 110.551 108.800 -0.797 0.000 2.645 44 G HA2 0.666 4.626 3.960 0.000 0.000 0.292 44 G HA3 0.666 4.626 3.960 0.000 0.000 0.292 44 G C -1.956 172.582 174.900 -0.605 0.000 1.415 44 G CA -0.351 44.185 45.100 -0.940 0.000 0.785 44 G HN 0.735 nan 8.290 nan 0.000 0.483 45 F N -1.351 118.524 119.950 -0.125 0.000 2.599 45 F HA 0.873 5.400 4.527 0.000 0.000 0.311 45 F C -0.779 175.164 175.800 0.239 0.000 1.076 45 F CA -1.631 56.425 58.000 0.094 0.000 0.937 45 F CB 2.141 41.228 39.000 0.145 0.000 1.282 45 F HN 0.326 nan 8.300 nan 0.000 0.460 46 K N 1.969 122.687 120.400 0.531 0.000 2.579 46 K HA 0.611 4.931 4.320 0.000 0.000 0.250 46 K C -0.609 176.206 176.600 0.358 0.000 0.952 46 K CA -0.824 55.681 56.287 0.362 0.000 0.857 46 K CB 2.123 34.761 32.500 0.230 0.000 1.123 46 K HN 1.061 nan 8.250 nan 0.000 0.433 47 G N 1.693 110.715 108.800 0.370 0.000 2.432 47 G HA2 0.506 4.466 3.960 0.000 0.000 0.331 47 G HA3 0.506 4.466 3.960 0.000 0.000 0.331 47 G C -1.276 173.768 174.900 0.240 0.000 1.170 47 G CA -0.261 44.998 45.100 0.264 0.000 0.943 47 G HN 0.540 nan 8.290 nan 0.000 0.483 48 E N -0.292 120.026 120.200 0.197 0.000 2.321 48 E HA 0.465 4.816 4.350 0.000 0.000 0.281 48 E C -1.684 175.009 176.600 0.156 0.000 0.910 48 E CA -0.620 55.899 56.400 0.198 0.000 0.770 48 E CB 2.351 32.156 29.700 0.175 0.000 1.225 48 E HN 0.474 nan 8.360 nan 0.000 0.417 49 T N 2.907 117.551 114.554 0.151 0.000 2.848 49 T HA 0.258 4.608 4.350 0.000 0.000 0.285 49 T C -0.854 173.915 174.700 0.115 0.000 0.995 49 T CA -0.488 61.684 62.100 0.120 0.000 0.970 49 T CB 1.451 70.379 68.868 0.101 0.000 0.976 49 T HN 0.449 nan 8.240 nan 0.000 0.441 50 Q N 4.875 124.732 119.800 0.096 0.000 2.452 50 Q HA 0.260 4.600 4.340 0.000 0.000 0.230 50 Q C 1.165 177.214 176.000 0.081 0.000 1.180 50 Q CA -0.216 55.641 55.803 0.090 0.000 0.914 50 Q CB 0.408 29.189 28.738 0.072 0.000 1.408 50 Q HN 0.746 nan 8.270 nan 0.000 0.520 51 I N 1.638 122.260 120.570 0.087 0.000 2.226 51 I HA -0.291 3.879 4.170 0.000 0.000 0.245 51 I C 0.695 176.851 176.117 0.065 0.000 1.100 51 I CA 1.181 62.523 61.300 0.070 0.000 1.374 51 I CB -0.131 37.909 38.000 0.066 0.000 1.057 51 I HN 0.628 nan 8.210 nan 0.000 0.413 52 N N -2.922 115.826 118.700 0.079 0.000 3.378 52 N HA 0.143 4.883 4.740 0.000 0.000 0.294 52 N C 0.210 175.773 175.510 0.089 0.000 1.544 52 N CA -0.312 52.784 53.050 0.076 0.000 0.872 52 N CB 0.573 39.104 38.487 0.074 0.000 1.670 52 N HN -0.308 nan 8.380 nan 0.000 0.551 53 S N -0.844 114.906 115.700 0.083 0.000 2.380 53 S HA -0.146 4.324 4.470 0.000 0.000 0.229 53 S C 0.257 174.915 174.600 0.097 0.000 1.043 53 S CA 1.789 60.037 58.200 0.079 0.000 1.038 53 S CB -0.509 62.733 63.200 0.069 0.000 0.872 53 S HN 0.622 nan 8.310 nan 0.000 0.456 54 D N -0.476 120.009 120.400 0.142 0.000 2.389 54 D HA 0.255 4.895 4.640 0.000 0.000 0.206 54 D C -0.247 176.218 176.300 0.275 0.000 1.055 54 D CA 0.070 54.176 54.000 0.177 0.000 0.856 54 D CB 0.289 41.228 40.800 0.232 0.000 0.957 54 D HN 0.203 nan 8.370 nan 0.000 0.509 55 L N 0.711 122.078 121.223 0.239 0.000 2.349 55 L HA 0.422 4.762 4.340 0.000 0.000 0.278 55 L C -0.798 176.174 176.870 0.170 0.000 0.996 55 L CA -0.039 54.940 54.840 0.232 0.000 0.825 55 L CB 2.193 44.342 42.059 0.150 0.000 1.243 55 L HN -0.338 nan 8.230 nan 0.000 0.412 56 T N 3.609 118.281 114.554 0.196 0.000 2.841 56 T HA 0.764 5.115 4.350 0.000 0.000 0.283 56 T C -0.176 174.664 174.700 0.233 0.000 1.000 56 T CA -0.379 61.842 62.100 0.201 0.000 0.977 56 T CB 1.473 70.466 68.868 0.209 0.000 0.979 56 T HN 0.798 nan 8.240 nan 0.000 0.446 57 G N 2.078 110.990 108.800 0.186 0.000 2.410 57 G HA2 0.707 4.668 3.960 0.000 0.000 0.330 57 G HA3 0.707 4.668 3.960 0.000 0.000 0.330 57 G C -1.544 173.486 174.900 0.216 0.000 1.142 57 G CA -0.653 44.519 45.100 0.120 0.000 0.902 57 G HN 0.713 nan 8.290 nan 0.000 0.491 58 Y N -1.328 119.050 120.300 0.130 0.000 2.597 58 Y HA 0.809 5.359 4.550 0.001 0.000 0.340 58 Y C -0.069 175.909 175.900 0.130 0.000 1.097 58 Y CA -1.453 56.727 58.100 0.133 0.000 1.037 58 Y CB 1.474 40.021 38.460 0.146 0.000 1.305 58 Y HN 0.895 nan 8.280 nan 0.000 0.463 59 G N 0.982 109.941 108.800 0.264 0.000 2.733 59 G HA2 0.548 4.508 3.960 0.000 0.000 0.297 59 G HA3 0.548 4.508 3.960 0.000 0.000 0.297 59 G C -2.430 172.506 174.900 0.061 0.000 1.422 59 G CA -0.957 44.222 45.100 0.131 0.000 0.942 59 G HN 0.855 nan 8.290 nan 0.000 0.510 60 Q N -0.155 119.431 119.800 -0.358 0.000 2.353 60 Q HA 0.579 4.919 4.340 0.000 0.000 0.275 60 Q C -2.301 173.307 176.000 -0.654 0.000 1.029 60 Q CA -0.943 54.521 55.803 -0.566 0.000 0.848 60 Q CB 2.841 31.138 28.738 -0.734 0.000 1.390 60 Q HN 0.707 nan 8.270 nan 0.000 0.401 61 W N 3.280 123.990 121.300 -0.983 0.000 3.425 61 W HA 0.570 5.230 4.660 0.000 0.000 0.318 61 W C -2.036 174.153 176.519 -0.550 0.000 1.201 61 W CA -0.215 56.672 57.345 -0.762 0.000 1.212 61 W CB 1.538 30.490 29.460 -0.848 0.000 1.355 61 W HN 0.693 nan 8.180 nan 0.000 0.515 62 E N 4.807 124.234 120.200 -1.289 0.000 2.321 62 E HA 0.310 4.660 4.350 0.000 0.000 0.278 62 E C -2.334 173.564 176.600 -1.170 0.000 0.902 62 E CA -0.797 54.928 56.400 -1.125 0.000 0.758 62 E CB 2.211 31.642 29.700 -0.448 0.000 1.213 62 E HN 0.518 nan 8.360 nan 0.000 0.426 63 Y N 2.744 122.342 120.300 -1.170 0.000 2.485 63 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 63 Y C -0.959 174.604 175.900 -0.563 0.000 0.998 63 Y CA -0.812 56.795 58.100 -0.821 0.000 1.059 63 Y CB 1.849 39.828 38.460 -0.801 0.000 1.234 63 Y HN 0.580 nan 8.280 nan 0.000 0.461 64 N N 3.534 121.792 118.700 -0.738 0.000 2.446 64 N HA 0.366 5.106 4.740 0.000 0.000 0.265 64 N C -2.094 173.236 175.510 -0.299 0.000 0.975 64 N CA -0.312 52.537 53.050 -0.336 0.000 0.928 64 N CB 0.470 38.781 38.487 -0.294 0.000 1.160 64 N HN 0.382 nan 8.380 nan 0.000 0.495 65 F N 2.418 122.489 119.950 0.201 0.000 2.308 65 F HA 0.337 4.865 4.527 0.000 0.000 0.370 65 F C 0.519 176.412 175.800 0.156 0.000 1.100 65 F CA -0.775 57.358 58.000 0.222 0.000 1.108 65 F CB 0.977 40.096 39.000 0.197 0.000 1.293 65 F HN 0.248 nan 8.300 nan 0.000 0.478 66 Q N 1.431 121.377 119.800 0.243 0.000 2.386 66 Q HA 0.157 4.497 4.340 0.000 0.000 0.282 66 Q C 1.061 177.170 176.000 0.181 0.000 1.050 66 Q CA 0.390 56.304 55.803 0.187 0.000 0.918 66 Q CB 1.054 29.843 28.738 0.086 0.000 1.266 66 Q HN 0.907 nan 8.270 nan 0.000 0.423 67 G N 1.244 110.133 108.800 0.148 0.000 3.519 67 G HA2 -0.030 3.930 3.960 0.000 0.000 0.269 67 G HA3 -0.030 3.930 3.960 0.000 0.000 0.269 67 G C 0.300 175.235 174.900 0.058 0.000 1.028 67 G CA -0.243 44.915 45.100 0.097 0.000 0.809 67 G HN 0.604 nan 8.290 nan 0.000 0.521 68 N N 0.033 118.759 118.700 0.045 0.000 2.338 68 N HA 0.115 4.855 4.740 0.000 0.000 0.251 68 N C -0.641 174.873 175.510 0.006 0.000 1.199 68 N CA -0.667 52.389 53.050 0.010 0.000 0.879 68 N CB -0.002 38.467 38.487 -0.029 0.000 1.159 68 N HN -0.050 nan 8.380 nan 0.000 0.514 69 N N 0.203 118.918 118.700 0.026 0.000 2.430 69 N HA 0.253 4.994 4.740 0.000 0.000 0.298 69 N C -0.020 175.504 175.510 0.024 0.000 1.130 69 N CA -0.390 52.674 53.050 0.023 0.000 0.894 69 N CB 1.864 40.373 38.487 0.037 0.000 1.209 69 N HN 0.322 nan 8.380 nan 0.000 0.503 70 S N -0.380 115.331 115.700 0.018 0.000 2.661 70 S HA 0.216 4.686 4.470 0.000 0.000 0.265 70 S C 0.579 175.192 174.600 0.021 0.000 1.225 70 S CA -0.378 57.832 58.200 0.016 0.000 0.986 70 S CB 0.812 64.019 63.200 0.011 0.000 1.008 70 S HN 0.518 nan 8.310 nan 0.000 0.565 71 E N 0.057 120.267 120.200 0.017 0.000 2.476 71 E HA 0.195 4.545 4.350 0.000 0.000 0.191 71 E C 1.089 177.699 176.600 0.017 0.000 1.064 71 E CA -0.008 56.402 56.400 0.018 0.000 0.866 71 E CB -0.088 29.619 29.700 0.012 0.000 0.952 71 E HN 0.702 nan 8.360 nan 0.000 0.492 72 G N 0.713 109.522 108.800 0.015 0.000 2.582 72 G HA2 0.240 4.200 3.960 0.000 0.000 0.232 72 G HA3 0.240 4.200 3.960 0.000 0.000 0.232 72 G C 1.035 175.944 174.900 0.015 0.000 1.458 72 G CA 0.119 45.226 45.100 0.013 0.000 1.062 72 G HN 0.159 nan 8.290 nan 0.000 0.566 73 A N -0.111 122.716 122.820 0.012 0.000 2.076 73 A HA -0.047 4.273 4.320 0.000 0.000 0.220 73 A C 1.731 179.323 177.584 0.013 0.000 1.160 73 A CA 2.147 54.191 52.037 0.012 0.000 0.653 73 A CB -0.424 18.580 19.000 0.008 0.000 0.801 73 A HN 0.611 nan 8.150 nan 0.000 0.455 74 D N -0.497 119.911 120.400 0.013 0.000 2.325 74 D HA 0.311 4.951 4.640 0.000 0.000 0.225 74 D C 1.398 177.712 176.300 0.024 0.000 1.096 74 D CA 0.667 54.674 54.000 0.013 0.000 0.844 74 D CB -0.203 40.601 40.800 0.006 0.000 0.925 74 D HN 0.316 nan 8.370 nan 0.000 0.513 75 A N 1.085 123.924 122.820 0.032 0.000 1.917 75 A HA -0.234 4.087 4.320 0.000 0.000 0.219 75 A C 2.030 179.657 177.584 0.070 0.000 1.182 75 A CA 1.301 53.367 52.037 0.049 0.000 0.633 75 A CB -0.272 18.757 19.000 0.048 0.000 0.819 75 A HN 0.146 nan 8.150 nan 0.000 0.448 76 Q N 0.035 119.873 119.800 0.064 0.000 2.246 76 Q HA 0.089 4.429 4.340 0.000 0.000 0.202 76 Q C -0.172 175.855 176.000 0.045 0.000 0.883 76 Q CA 0.109 55.959 55.803 0.078 0.000 0.952 76 Q CB -0.490 28.295 28.738 0.077 0.000 1.078 76 Q HN 0.494 nan 8.270 nan 0.000 0.493 77 T N 1.043 115.613 114.554 0.027 0.000 2.871 77 T HA 0.211 4.561 4.350 0.000 0.000 0.296 77 T C 1.197 175.889 174.700 -0.012 0.000 0.998 77 T CA 1.205 63.305 62.100 -0.000 0.000 1.162 77 T CB 0.390 69.253 68.868 -0.008 0.000 0.947 77 T HN 0.618 nan 8.240 nan 0.000 0.536 78 G N 3.714 112.489 108.800 -0.042 0.000 2.189 78 G HA2 -0.266 3.695 3.960 0.000 0.000 0.267 78 G HA3 -0.266 3.695 3.960 0.000 0.000 0.267 78 G C 0.156 174.994 174.900 -0.104 0.000 0.975 78 G CA -0.326 44.730 45.100 -0.075 0.000 0.644 78 G HN 0.669 nan 8.290 nan 0.000 0.537 79 N N 1.351 120.005 118.700 -0.077 0.000 2.514 79 N HA 0.602 5.342 4.740 0.000 0.000 0.277 79 N C 0.271 175.587 175.510 -0.325 0.000 1.126 79 N CA 0.422 53.383 53.050 -0.148 0.000 0.978 79 N CB 1.233 39.770 38.487 0.084 0.000 1.106 79 N HN 0.816 nan 8.380 nan 0.000 0.461 80 K N -1.135 118.784 120.400 -0.801 0.000 2.685 80 K HA 0.249 4.569 4.320 0.000 0.000 0.290 80 K C -1.448 174.418 176.600 -1.223 0.000 1.018 80 K CA -0.719 55.099 56.287 -0.783 0.000 0.860 80 K CB 0.245 32.504 32.500 -0.402 0.000 1.498 80 K HN 0.201 nan 8.250 nan 0.000 0.390 81 T N 1.461 115.628 114.554 -0.644 0.000 2.737 81 T HA 0.310 4.660 4.350 0.000 0.000 0.296 81 T C 1.134 175.615 174.700 -0.365 0.000 0.922 81 T CA 0.399 62.271 62.100 -0.381 0.000 1.079 81 T CB 1.016 69.925 68.868 0.069 0.000 0.892 81 T HN 0.589 nan 8.240 nan 0.000 0.514 82 A N 4.900 127.464 122.820 -0.427 0.000 1.898 82 A HA 0.354 4.674 4.320 0.000 0.000 0.214 82 A C 0.597 178.012 177.584 -0.281 0.000 1.183 82 A CA 0.747 52.591 52.037 -0.322 0.000 0.622 82 A CB 0.048 18.872 19.000 -0.293 0.000 0.824 82 A HN 0.690 nan 8.150 nan 0.000 0.444 83 L N -1.725 119.323 121.223 -0.292 0.000 2.422 83 L HA 0.696 5.037 4.340 0.000 0.000 0.264 83 L C -0.807 175.987 176.870 -0.126 0.000 0.984 83 L CA -0.528 54.199 54.840 -0.188 0.000 0.819 83 L CB 2.377 44.337 42.059 -0.165 0.000 1.330 83 L HN 0.148 nan 8.230 nan 0.000 0.410 84 A N 3.549 126.375 122.820 0.010 0.000 2.579 84 A HA 0.728 5.048 4.320 0.000 0.000 0.288 84 A C -1.221 176.416 177.584 0.088 0.000 1.079 84 A CA -0.345 51.715 52.037 0.037 0.000 0.889 84 A CB 0.449 19.541 19.000 0.153 0.000 1.439 84 A HN 0.615 nan 8.150 nan 0.000 0.399 85 F N -0.320 119.627 119.950 -0.005 0.000 2.686 85 F HA 0.953 5.480 4.527 0.000 0.000 0.311 85 F C -0.332 175.491 175.800 0.038 0.000 1.128 85 F CA -0.765 57.226 58.000 -0.015 0.000 0.946 85 F CB 1.162 40.127 39.000 -0.058 0.000 1.336 85 F HN 0.969 nan 8.300 nan 0.000 0.457 86 A N 0.469 123.420 122.820 0.218 0.000 2.556 86 A HA 1.022 5.342 4.320 0.000 0.000 0.294 86 A C -0.629 176.903 177.584 -0.087 0.000 1.091 86 A CA -0.357 51.707 52.037 0.045 0.000 0.704 86 A CB 1.465 20.482 19.000 0.028 0.000 1.300 86 A HN 2.086 nan 8.150 nan 0.000 0.406 87 G N -0.846 107.644 108.800 -0.517 0.000 2.554 87 G HA2 0.596 4.556 3.960 0.000 0.000 0.306 87 G HA3 0.596 4.556 3.960 0.000 0.000 0.306 87 G C -1.989 172.514 174.900 -0.661 0.000 1.320 87 G CA -0.593 44.162 45.100 -0.575 0.000 0.800 87 G HN 0.902 nan 8.290 nan 0.000 0.481 88 L N -0.166 120.947 121.223 -0.183 0.000 2.388 88 L HA 0.713 5.053 4.340 0.000 0.000 0.264 88 L C -0.419 176.660 176.870 0.348 0.000 0.998 88 L CA -0.840 54.059 54.840 0.099 0.000 0.817 88 L CB 2.724 44.864 42.059 0.136 0.000 1.338 88 L HN 0.517 nan 8.230 nan 0.000 0.414 89 K N 1.623 122.251 120.400 0.380 0.000 2.426 89 K HA 0.445 4.765 4.320 0.000 0.000 0.254 89 K C -1.997 174.798 176.600 0.324 0.000 0.936 89 K CA -0.631 55.859 56.287 0.339 0.000 0.801 89 K CB 1.770 34.441 32.500 0.286 0.000 1.139 89 K HN 0.456 nan 8.250 nan 0.000 0.424 90 Y N 4.543 124.924 120.300 0.136 0.000 2.338 90 Y HA 0.439 4.989 4.550 0.001 0.000 0.328 90 Y C 0.268 176.224 175.900 0.093 0.000 0.965 90 Y CA -0.063 58.105 58.100 0.113 0.000 1.208 90 Y CB 0.627 39.159 38.460 0.121 0.000 1.132 90 Y HN 0.947 nan 8.280 nan 0.000 0.469 91 A N 3.992 126.765 122.820 -0.077 0.000 5.324 91 A HA -0.348 3.972 4.320 0.000 0.000 0.337 91 A C 1.015 178.530 177.584 -0.115 0.000 1.730 91 A CA 2.267 54.197 52.037 -0.179 0.000 0.711 91 A CB -1.529 17.227 19.000 -0.406 0.000 1.434 91 A HN 0.763 nan 8.150 nan 0.000 0.400 92 D N -0.550 119.774 120.400 -0.127 0.000 2.402 92 D HA 0.315 4.955 4.640 0.000 0.000 0.216 92 D C 1.272 177.565 176.300 -0.011 0.000 1.128 92 D CA 0.709 54.676 54.000 -0.056 0.000 0.833 92 D CB 0.242 41.038 40.800 -0.007 0.000 0.971 92 D HN 0.251 nan 8.370 nan 0.000 0.503 93 V N 0.585 120.499 119.914 0.001 0.000 2.719 93 V HA 0.164 4.285 4.120 0.000 0.000 0.252 93 V C 1.377 177.589 176.094 0.197 0.000 1.065 93 V CA 1.322 63.739 62.300 0.194 0.000 1.086 93 V CB -0.160 31.786 31.823 0.205 0.000 0.700 93 V HN 0.461 nan 8.190 nan 0.000 0.467 94 G N -0.198 108.645 108.800 0.072 0.000 2.353 94 G HA2 0.246 4.207 3.960 0.000 0.000 0.424 94 G HA3 0.246 4.207 3.960 0.000 0.000 0.424 94 G C -0.618 174.321 174.900 0.065 0.000 1.320 94 G CA -0.187 44.879 45.100 -0.056 0.000 0.995 94 G HN 0.742 nan 8.290 nan 0.000 0.580 95 S N -1.318 114.343 115.700 -0.064 0.000 2.599 95 S HA 0.893 5.363 4.470 0.000 0.000 0.294 95 S C -1.234 173.514 174.600 0.247 0.000 1.094 95 S CA -0.661 57.627 58.200 0.146 0.000 0.931 95 S CB 2.519 65.784 63.200 0.108 0.000 1.093 95 S HN 2.019 nan 8.310 nan 0.000 0.488 96 F N 1.634 121.714 119.950 0.217 0.000 2.607 96 F HA 0.580 5.107 4.527 0.000 0.000 0.322 96 F C -2.072 173.848 175.800 0.200 0.000 1.176 96 F CA -0.598 57.539 58.000 0.228 0.000 0.977 96 F CB 1.451 40.606 39.000 0.258 0.000 1.242 96 F HN 0.901 nan 8.300 nan 0.000 0.465 97 D N 3.738 123.729 120.400 -0.681 0.000 2.581 97 D HA 0.477 5.117 4.640 0.000 0.000 0.232 97 D C -1.915 174.085 176.300 -0.500 0.000 1.143 97 D CA -0.642 53.114 54.000 -0.406 0.000 0.881 97 D CB 2.269 43.063 40.800 -0.010 0.000 1.500 97 D HN 0.454 nan 8.370 nan 0.000 0.458 98 Y N -0.044 120.091 120.300 -0.274 0.000 2.524 98 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 98 Y C 0.126 176.047 175.900 0.037 0.000 1.005 98 Y CA 0.348 58.371 58.100 -0.128 0.000 1.025 98 Y CB 1.962 40.402 38.460 -0.033 0.000 1.275 98 Y HN 0.973 nan 8.280 nan 0.000 0.460 99 G N 3.865 112.220 108.800 -0.741 0.000 2.278 99 G HA2 0.008 3.968 3.960 0.000 0.000 0.265 99 G HA3 0.008 3.968 3.960 0.000 0.000 0.265 99 G C -1.740 172.966 174.900 -0.323 0.000 1.329 99 G CA -1.043 43.795 45.100 -0.436 0.000 1.017 99 G HN 0.767 nan 8.290 nan 0.000 0.472 100 R N 0.971 121.393 120.500 -0.130 0.000 2.216 100 R HA 0.556 4.897 4.340 0.000 0.000 0.332 100 R C -0.555 175.681 176.300 -0.106 0.000 1.056 100 R CA -0.307 55.712 56.100 -0.135 0.000 0.901 100 R CB 0.194 30.430 30.300 -0.106 0.000 1.039 100 R HN 0.583 nan 8.270 nan 0.000 0.456 101 N N 2.427 120.983 118.700 -0.240 0.000 3.039 101 N HA 0.198 4.938 4.740 0.000 0.000 0.257 101 N C -1.690 173.611 175.510 -0.349 0.000 1.497 101 N CA -0.685 52.125 53.050 -0.400 0.000 0.861 101 N CB 0.706 38.869 38.487 -0.539 0.000 1.479 101 N HN 0.249 nan 8.380 nan 0.000 0.547 102 Y N 0.580 120.782 120.300 -0.163 0.000 2.442 102 Y HA 0.323 4.873 4.550 0.001 0.000 0.330 102 Y C 1.620 177.503 175.900 -0.029 0.000 1.129 102 Y CA -0.160 57.868 58.100 -0.121 0.000 1.365 102 Y CB -0.086 38.319 38.460 -0.091 0.000 1.233 102 Y HN 0.423 nan 8.280 nan 0.000 0.529 103 G N 1.421 110.336 108.800 0.193 0.000 2.594 103 G HA2 0.272 4.232 3.960 0.000 0.000 0.243 103 G HA3 0.272 4.232 3.960 0.000 0.000 0.243 103 G C 0.902 175.971 174.900 0.281 0.000 1.229 103 G CA -0.247 44.992 45.100 0.233 0.000 0.843 103 G HN 0.708 nan 8.290 nan 0.000 0.578 104 V N 0.842 120.926 119.914 0.282 0.000 2.469 104 V HA -0.178 3.943 4.120 0.000 0.000 0.251 104 V C 2.730 178.907 176.094 0.139 0.000 1.064 104 V CA 1.624 64.025 62.300 0.168 0.000 1.066 104 V CB -1.061 30.806 31.823 0.073 0.000 0.667 104 V HN 0.422 nan 8.190 nan 0.000 0.461 105 V N -0.685 119.334 119.914 0.176 0.000 2.720 105 V HA -0.226 3.895 4.120 0.000 0.000 0.256 105 V C 2.314 178.472 176.094 0.107 0.000 1.082 105 V CA 2.020 64.392 62.300 0.120 0.000 1.101 105 V CB -1.150 30.754 31.823 0.136 0.000 0.693 105 V HN 0.655 nan 8.190 nan 0.000 0.479 106 Y N 1.483 121.810 120.300 0.044 0.000 2.497 106 Y HA -0.176 4.374 4.550 0.001 0.000 0.292 106 Y C 2.076 177.954 175.900 -0.037 0.000 1.137 106 Y CA 1.228 59.320 58.100 -0.013 0.000 1.285 106 Y CB -0.199 38.244 38.460 -0.028 0.000 0.991 106 Y HN 0.362 nan 8.280 nan 0.000 0.556 107 D N -0.091 120.283 120.400 -0.043 0.000 2.149 107 D HA -0.189 4.451 4.640 0.000 0.000 0.198 107 D C 2.197 178.367 176.300 -0.215 0.000 0.990 107 D CA 1.493 55.436 54.000 -0.095 0.000 0.839 107 D CB -0.389 40.403 40.800 -0.014 0.000 0.948 107 D HN 0.469 nan 8.370 nan 0.000 0.460 108 A N 0.438 123.123 122.820 -0.225 0.000 1.861 108 A HA 0.019 4.340 4.320 0.000 0.000 0.212 108 A C 2.265 179.643 177.584 -0.343 0.000 1.199 108 A CA 0.399 52.233 52.037 -0.339 0.000 0.613 108 A CB -0.772 18.113 19.000 -0.192 0.000 0.846 108 A HN 0.167 nan 8.150 nan 0.000 0.446 109 L N 0.013 121.067 121.223 -0.281 0.000 2.349 109 L HA -0.161 4.179 4.340 0.000 0.000 0.220 109 L C 2.532 179.157 176.870 -0.408 0.000 1.130 109 L CA 0.809 55.492 54.840 -0.261 0.000 0.791 109 L CB -0.684 41.297 42.059 -0.130 0.000 0.918 109 L HN 0.528 nan 8.230 nan 0.000 0.444 110 G N -1.397 106.967 108.800 -0.727 0.000 2.471 110 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 110 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 110 G C 1.212 176.075 174.900 -0.062 0.000 1.125 110 G CA 0.074 44.800 45.100 -0.625 0.000 0.775 110 G HN 0.221 nan 8.290 nan 0.000 0.548 111 Y N 1.918 122.122 120.300 -0.160 0.000 2.151 111 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 111 Y C 3.185 179.146 175.900 0.102 0.000 1.166 111 Y CA 1.511 59.624 58.100 0.022 0.000 1.163 111 Y CB -0.739 37.727 38.460 0.010 0.000 0.974 111 Y HN 0.321 nan 8.280 nan 0.000 0.511 112 T N -3.508 111.154 114.554 0.180 0.000 3.069 112 T HA 0.081 4.431 4.350 0.000 0.000 0.252 112 T C 0.726 175.462 174.700 0.060 0.000 1.053 112 T CA 0.065 62.243 62.100 0.130 0.000 0.964 112 T CB -0.407 68.515 68.868 0.090 0.000 1.005 112 T HN 0.001 nan 8.240 nan 0.000 0.532 113 N N 1.549 120.261 118.700 0.020 0.000 3.245 113 N HA 0.217 4.958 4.740 0.000 0.000 0.296 113 N C 0.212 175.711 175.510 -0.018 0.000 1.254 113 N CA -0.284 52.781 53.050 0.026 0.000 1.190 113 N CB -0.255 38.288 38.487 0.093 0.000 1.460 113 N HN 0.283 nan 8.380 nan 0.000 0.538 114 M N 1.309 120.883 119.600 -0.043 0.000 2.540 114 M HA 0.186 4.666 4.480 0.000 0.000 0.404 114 M C -0.356 175.890 176.300 -0.089 0.000 1.133 114 M CA -0.124 55.105 55.300 -0.120 0.000 0.900 114 M CB 0.113 32.562 32.600 -0.253 0.000 1.540 114 M HN 0.146 nan 8.290 nan 0.000 0.539 115 L N 0.889 122.085 121.223 -0.046 0.000 2.468 115 L HA 0.222 4.562 4.340 0.000 0.000 0.254 115 L C -0.888 175.891 176.870 -0.152 0.000 1.171 115 L CA -1.409 53.401 54.840 -0.050 0.000 0.809 115 L CB -0.157 41.913 42.059 0.019 0.000 1.155 115 L HN -0.072 nan 8.230 nan 0.000 0.473 116 P HA -0.196 nan 4.420 nan 0.000 0.215 116 P C 0.812 177.659 177.300 -0.756 0.000 1.157 116 P CA 1.275 64.062 63.100 -0.522 0.000 0.874 116 P CB 0.295 31.700 31.700 -0.491 0.000 0.790 117 Q N -3.568 115.890 119.800 -0.571 0.000 2.485 117 Q HA 0.197 4.537 4.340 0.000 0.000 0.228 117 Q C 0.706 176.412 176.000 -0.489 0.000 0.763 117 Q CA 0.203 55.667 55.803 -0.565 0.000 0.959 117 Q CB -0.240 28.095 28.738 -0.673 0.000 1.314 117 Q HN -0.033 nan 8.270 nan 0.000 0.508 118 F N 0.581 120.491 119.950 -0.066 0.000 2.219 118 F HA 0.682 5.209 4.527 0.000 0.000 0.249 118 F C 1.496 177.300 175.800 0.006 0.000 0.872 118 F CA 0.478 58.468 58.000 -0.016 0.000 1.132 118 F CB -0.462 38.516 39.000 -0.037 0.000 1.994 118 F HN 0.212 nan 8.300 nan 0.000 0.603 119 G N -1.033 107.951 108.800 0.306 0.000 2.796 119 G HA2 0.353 4.313 3.960 0.000 0.000 0.571 119 G HA3 0.353 4.313 3.960 0.000 0.000 0.571 119 G C 0.412 175.396 174.900 0.140 0.000 1.370 119 G CA -0.190 45.043 45.100 0.222 0.000 0.856 119 G HN 1.877 nan 8.290 nan 0.000 0.538 120 G N -1.025 107.826 108.800 0.084 0.000 2.356 120 G HA2 -0.122 3.839 3.960 0.000 0.000 0.296 120 G HA3 -0.122 3.839 3.960 0.000 0.000 0.296 120 G C 0.563 175.438 174.900 -0.042 0.000 1.022 120 G CA 1.332 46.451 45.100 0.032 0.000 0.961 120 G HN 1.338 nan 8.290 nan 0.000 0.510 121 D N -0.675 119.703 120.400 -0.036 0.000 2.264 121 D HA 0.038 4.679 4.640 0.000 0.000 0.208 121 D C 2.523 178.559 176.300 -0.440 0.000 0.966 121 D CA 1.723 55.645 54.000 -0.130 0.000 0.864 121 D CB 0.085 40.913 40.800 0.045 0.000 0.933 121 D HN 0.601 nan 8.370 nan 0.000 0.499 122 T N -2.621 111.743 114.554 -0.317 0.000 3.105 122 T HA 0.373 4.723 4.350 0.000 0.000 0.253 122 T C 1.084 175.636 174.700 -0.248 0.000 1.047 122 T CA -0.317 61.590 62.100 -0.321 0.000 0.944 122 T CB 0.293 69.131 68.868 -0.049 0.000 1.016 122 T HN 0.034 nan 8.240 nan 0.000 0.544 123 A N 1.320 124.000 122.820 -0.232 0.000 3.202 123 A HA 0.517 4.837 4.320 0.000 0.000 0.258 123 A C -0.427 177.095 177.584 -0.104 0.000 1.572 123 A CA -0.825 51.191 52.037 -0.034 0.000 1.241 123 A CB -1.165 17.910 19.000 0.124 0.000 1.127 123 A HN 0.580 nan 8.150 nan 0.000 0.648 124 Y N 0.344 120.666 120.300 0.037 0.000 2.578 124 Y HA 0.118 4.668 4.550 0.000 0.000 0.339 124 Y C 1.328 177.218 175.900 -0.016 0.000 1.231 124 Y CA 0.664 58.769 58.100 0.008 0.000 1.461 124 Y CB 0.513 38.987 38.460 0.024 0.000 1.323 124 Y HN 0.372 nan 8.280 nan 0.000 0.590 125 S N 2.466 118.230 115.700 0.106 0.000 2.580 125 S HA 0.031 4.501 4.470 0.000 0.000 0.274 125 S C -0.297 174.299 174.600 -0.007 0.000 1.329 125 S CA -0.655 57.552 58.200 0.010 0.000 1.036 125 S CB 0.117 63.295 63.200 -0.036 0.000 0.919 125 S HN 0.750 nan 8.310 nan 0.000 0.515 126 D N 1.646 122.004 120.400 -0.069 0.000 2.697 126 D HA -0.170 4.470 4.640 0.000 0.000 0.235 126 D C -0.626 175.583 176.300 -0.150 0.000 1.167 126 D CA 0.918 54.842 54.000 -0.127 0.000 0.656 126 D CB -0.791 39.938 40.800 -0.118 0.000 1.025 126 D HN 0.567 nan 8.370 nan 0.000 0.419 127 D N -0.693 119.635 120.400 -0.120 0.000 2.621 127 D HA 0.284 4.924 4.640 0.000 0.000 0.274 127 D C 0.752 177.051 176.300 -0.001 0.000 1.215 127 D CA -0.550 53.405 54.000 -0.076 0.000 0.810 127 D CB -0.013 40.870 40.800 0.139 0.000 1.248 127 D HN -0.007 nan 8.370 nan 0.000 0.517 128 F N 0.010 119.851 119.950 -0.180 0.000 2.484 128 F HA -0.404 4.124 4.527 0.000 0.000 0.231 128 F C 1.077 176.603 175.800 -0.457 0.000 1.469 128 F CA 1.445 59.196 58.000 -0.415 0.000 1.998 128 F CB -1.163 37.653 39.000 -0.308 0.000 0.484 128 F HN 0.228 nan 8.300 nan 0.000 0.213 129 F N 0.002 120.076 119.950 0.207 0.000 2.639 129 F HA 0.344 4.872 4.527 0.001 0.000 0.302 129 F C 1.358 177.231 175.800 0.122 0.000 1.097 129 F CA 0.429 58.499 58.000 0.116 0.000 1.294 129 F CB 0.168 39.206 39.000 0.063 0.000 1.027 129 F HN 0.170 nan 8.300 nan 0.000 0.550 130 V N -3.257 116.814 119.914 0.263 0.000 3.644 130 V HA 0.676 4.796 4.120 0.000 0.000 0.267 130 V C 0.871 177.093 176.094 0.214 0.000 1.277 130 V CA 0.712 63.158 62.300 0.245 0.000 1.096 130 V CB -0.249 31.709 31.823 0.225 0.000 0.828 130 V HN 0.145 nan 8.190 nan 0.000 0.446 131 G N -0.525 108.351 108.800 0.126 0.000 2.846 131 G HA2 0.660 4.620 3.960 0.000 0.000 0.299 131 G HA3 0.660 4.620 3.960 0.000 0.000 0.299 131 G C -0.755 174.161 174.900 0.026 0.000 1.242 131 G CA -0.407 44.701 45.100 0.013 0.000 0.800 131 G HN 0.652 nan 8.290 nan 0.000 0.538 132 A N -0.618 122.192 122.820 -0.016 0.000 2.450 132 A HA 0.618 4.939 4.320 0.000 0.000 0.255 132 A C 0.192 177.705 177.584 -0.119 0.000 1.096 132 A CA 0.147 52.122 52.037 -0.103 0.000 0.778 132 A CB -0.042 18.853 19.000 -0.176 0.000 1.031 132 A HN 1.798 nan 8.150 nan 0.000 0.494 133 V N 0.218 120.044 119.914 -0.147 0.000 3.130 133 V HA 0.913 5.033 4.120 0.000 0.000 0.310 133 V C 0.384 176.376 176.094 -0.171 0.000 1.158 133 V CA -0.400 61.802 62.300 -0.163 0.000 1.029 133 V CB 1.469 33.179 31.823 -0.187 0.000 1.057 133 V HN 1.250 nan 8.190 nan 0.000 0.436 134 G N -0.396 108.307 108.800 -0.162 0.000 2.371 134 G HA2 0.621 4.582 3.960 0.000 0.000 0.326 134 G HA3 0.621 4.582 3.960 0.000 0.000 0.326 134 G C 0.671 175.473 174.900 -0.163 0.000 1.127 134 G CA -0.219 44.786 45.100 -0.159 0.000 0.885 134 G HN 2.309 nan 8.290 nan 0.000 0.477 135 G N -0.470 108.179 108.800 -0.253 0.000 2.248 135 G HA2 0.102 4.063 3.960 0.000 0.000 0.252 135 G HA3 0.102 4.063 3.960 0.000 0.000 0.252 135 G C 0.035 174.856 174.900 -0.131 0.000 1.085 135 G CA 0.147 45.109 45.100 -0.230 0.000 0.845 135 G HN 1.890 nan 8.290 nan 0.000 0.494 136 V N -2.456 117.302 119.914 -0.260 0.000 2.459 136 V HA 0.943 5.063 4.120 0.000 0.000 0.295 136 V C 0.426 176.547 176.094 0.045 0.000 1.029 136 V CA -0.705 61.576 62.300 -0.032 0.000 0.874 136 V CB 1.789 33.588 31.823 -0.041 0.000 0.985 136 V HN 1.716 nan 8.190 nan 0.000 0.438 137 A N 3.353 126.378 122.820 0.341 0.000 2.249 137 A HA 0.777 5.097 4.320 0.000 0.000 0.314 137 A C 0.246 178.008 177.584 0.297 0.000 1.290 137 A CA -0.395 51.885 52.037 0.406 0.000 0.893 137 A CB 0.516 19.939 19.000 0.705 0.000 1.165 137 A HN 0.959 nan 8.150 nan 0.000 0.530 138 T N 2.555 117.119 114.554 0.017 0.000 2.809 138 T HA 0.422 4.772 4.350 0.000 0.000 0.284 138 T C -0.978 173.828 174.700 0.177 0.000 0.992 138 T CA -0.095 62.060 62.100 0.092 0.000 0.957 138 T CB 0.575 69.419 68.868 -0.041 0.000 0.942 138 T HN 0.515 nan 8.240 nan 0.000 0.439 139 Y N 3.506 123.972 120.300 0.276 0.000 2.342 139 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 139 Y C -0.064 175.893 175.900 0.095 0.000 1.067 139 Y CA -0.981 57.300 58.100 0.301 0.000 1.128 139 Y CB 0.824 39.511 38.460 0.379 0.000 1.200 139 Y HN 0.534 nan 8.280 nan 0.000 0.464 140 R N 4.407 124.390 120.500 -0.861 0.000 2.744 140 R HA 0.375 4.715 4.340 0.000 0.000 0.279 140 R C -1.556 174.108 176.300 -1.060 0.000 0.977 140 R CA -1.123 54.538 56.100 -0.732 0.000 0.906 140 R CB 1.858 31.947 30.300 -0.352 0.000 1.197 140 R HN 0.678 nan 8.270 nan 0.000 0.463 141 N N 0.506 118.642 118.700 -0.941 0.000 2.295 141 N HA 0.273 5.014 4.740 0.000 0.000 0.293 141 N C -1.570 173.615 175.510 -0.541 0.000 1.040 141 N CA -0.242 52.249 53.050 -0.933 0.000 0.840 141 N CB 2.360 39.884 38.487 -1.605 0.000 1.468 141 N HN 0.421 nan 8.380 nan 0.000 0.478 142 S N 2.014 117.498 115.700 -0.359 0.000 2.451 142 S HA 0.347 4.818 4.470 0.000 0.000 0.301 142 S C 0.068 174.620 174.600 -0.080 0.000 1.116 142 S CA -0.485 57.614 58.200 -0.168 0.000 1.093 142 S CB 0.540 63.665 63.200 -0.125 0.000 1.017 142 S HN 0.668 nan 8.310 nan 0.000 0.482 143 N N 1.700 120.425 118.700 0.041 0.000 2.735 143 N HA -0.215 4.525 4.740 0.000 0.000 0.248 143 N C -0.207 175.451 175.510 0.246 0.000 1.083 143 N CA 0.637 53.772 53.050 0.143 0.000 0.703 143 N CB -1.598 36.946 38.487 0.096 0.000 1.005 143 N HN 0.805 nan 8.380 nan 0.000 0.550 144 F N -0.035 119.973 119.950 0.097 0.000 2.635 144 F HA -0.324 4.203 4.527 0.001 0.000 0.228 144 F C 0.115 176.101 175.800 0.309 0.000 1.029 144 F CA 0.978 59.113 58.000 0.225 0.000 0.907 144 F CB -1.688 37.490 39.000 0.298 0.000 0.893 144 F HN 0.256 nan 8.300 nan 0.000 0.845 145 F N 0.415 120.285 119.950 -0.133 0.000 3.084 145 F HA -0.211 4.316 4.527 0.000 0.000 0.286 145 F C 1.559 177.345 175.800 -0.024 0.000 0.855 145 F CA 1.479 59.402 58.000 -0.129 0.000 1.091 145 F CB -1.494 37.360 39.000 -0.243 0.000 1.177 145 F HN 1.120 nan 8.300 nan 0.000 0.542 146 G N -0.735 108.141 108.800 0.127 0.000 2.162 146 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 146 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 146 G C 0.825 175.826 174.900 0.169 0.000 0.976 146 G CA 0.361 45.532 45.100 0.120 0.000 0.655 146 G HN 0.547 nan 8.290 nan 0.000 0.533 147 L N -0.850 120.531 121.223 0.263 0.000 2.298 147 L HA 0.285 4.625 4.340 0.000 0.000 0.209 147 L C 0.827 177.849 176.870 0.253 0.000 1.084 147 L CA 0.633 55.638 54.840 0.275 0.000 0.816 147 L CB 0.384 42.681 42.059 0.396 0.000 0.967 147 L HN 0.121 nan 8.230 nan 0.000 0.460 148 V N 0.545 120.642 119.914 0.304 0.000 2.327 148 V HA 0.189 4.310 4.120 0.000 0.000 0.272 148 V C -0.807 175.435 176.094 0.247 0.000 1.019 148 V CA -1.004 61.440 62.300 0.239 0.000 0.814 148 V CB 0.963 32.904 31.823 0.197 0.000 1.040 148 V HN 0.083 nan 8.190 nan 0.000 0.440 149 D N 3.854 124.378 120.400 0.207 0.000 2.586 149 D HA 0.209 4.850 4.640 0.000 0.000 0.234 149 D C 1.373 177.813 176.300 0.234 0.000 1.132 149 D CA 1.997 56.109 54.000 0.186 0.000 0.860 149 D CB 1.173 42.068 40.800 0.159 0.000 1.159 149 D HN 0.950 nan 8.370 nan 0.000 0.490 150 G N 1.751 110.647 108.800 0.159 0.000 2.176 150 G HA2 -0.287 3.674 3.960 0.000 0.000 0.253 150 G HA3 -0.287 3.674 3.960 0.000 0.000 0.253 150 G C 0.177 175.199 174.900 0.203 0.000 0.979 150 G CA 0.094 45.247 45.100 0.089 0.000 0.641 150 G HN 0.486 nan 8.290 nan 0.000 0.530 151 L N 1.981 123.411 121.223 0.344 0.000 2.264 151 L HA 0.709 5.049 4.340 0.000 0.000 0.287 151 L C -0.457 176.595 176.870 0.303 0.000 1.039 151 L CA -1.254 53.824 54.840 0.396 0.000 0.829 151 L CB 0.591 42.861 42.059 0.350 0.000 1.211 151 L HN 0.179 nan 8.230 nan 0.000 0.427 152 N N 4.703 123.552 118.700 0.249 0.000 2.432 152 N HA 0.721 5.462 4.740 0.000 0.000 0.292 152 N C -1.055 174.625 175.510 0.283 0.000 1.193 152 N CA -0.215 52.932 53.050 0.162 0.000 0.878 152 N CB 1.768 40.286 38.487 0.053 0.000 1.252 152 N HN 0.474 nan 8.380 nan 0.000 0.520 153 F N -2.240 117.745 119.950 0.059 0.000 2.693 153 F HA 0.886 5.413 4.527 0.000 0.000 0.309 153 F C -1.612 174.213 175.800 0.042 0.000 1.129 153 F CA -1.198 56.850 58.000 0.080 0.000 0.948 153 F CB 1.039 40.128 39.000 0.149 0.000 1.315 153 F HN 0.541 nan 8.300 nan 0.000 0.447 154 A N 1.493 124.490 122.820 0.295 0.000 2.572 154 A HA 0.821 5.141 4.320 0.000 0.000 0.295 154 A C -2.163 175.597 177.584 0.294 0.000 1.072 154 A CA -0.681 51.462 52.037 0.176 0.000 0.691 154 A CB 1.786 20.815 19.000 0.048 0.000 1.291 154 A HN 1.740 nan 8.150 nan 0.000 0.404 155 V N 0.637 120.736 119.914 0.309 0.000 2.823 155 V HA 0.815 4.935 4.120 0.000 0.000 0.312 155 V C -0.931 175.209 176.094 0.076 0.000 1.072 155 V CA -0.328 62.073 62.300 0.168 0.000 0.937 155 V CB 1.873 33.821 31.823 0.209 0.000 1.013 155 V HN 1.073 nan 8.190 nan 0.000 0.430 156 Q N 3.804 123.522 119.800 -0.137 0.000 2.271 156 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 156 Q C -2.298 173.573 176.000 -0.214 0.000 1.021 156 Q CA -0.614 55.166 55.803 -0.038 0.000 0.802 156 Q CB 2.223 31.039 28.738 0.129 0.000 1.282 156 Q HN 0.801 nan 8.270 nan 0.000 0.431 157 Y N 2.813 123.293 120.300 0.300 0.000 2.353 157 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 157 Y C -0.366 175.689 175.900 0.259 0.000 0.972 157 Y CA -0.854 57.418 58.100 0.286 0.000 1.157 157 Y CB 1.152 39.765 38.460 0.255 0.000 1.157 157 Y HN 0.490 nan 8.280 nan 0.000 0.495 158 L N 4.331 125.759 121.223 0.342 0.000 2.261 158 L HA 0.616 4.956 4.340 0.000 0.000 0.289 158 L C 0.472 177.449 176.870 0.178 0.000 1.059 158 L CA -0.120 54.819 54.840 0.165 0.000 0.816 158 L CB 0.180 42.211 42.059 -0.045 0.000 1.191 158 L HN 0.720 nan 8.230 nan 0.000 0.431 159 G N 3.886 112.785 108.800 0.165 0.000 2.420 159 G HA2 0.234 4.195 3.960 0.000 0.000 0.284 159 G HA3 0.234 4.195 3.960 0.000 0.000 0.284 159 G C -0.549 174.398 174.900 0.077 0.000 1.177 159 G CA -0.724 44.465 45.100 0.148 0.000 0.841 159 G HN 0.816 nan 8.290 nan 0.000 0.527 160 K N 0.870 121.313 120.400 0.070 0.000 2.469 160 K HA 0.019 4.339 4.320 0.000 0.000 0.274 160 K C -0.540 176.068 176.600 0.012 0.000 0.983 160 K CA 0.171 56.481 56.287 0.038 0.000 0.974 160 K CB 0.245 32.773 32.500 0.047 0.000 0.913 160 K HN 0.396 nan 8.250 nan 0.000 0.493 161 N N 3.812 122.498 118.700 -0.023 0.000 2.664 161 N HA 0.041 4.781 4.740 0.000 0.000 0.257 161 N C -1.574 173.913 175.510 -0.038 0.000 1.108 161 N CA -0.349 52.677 53.050 -0.040 0.000 0.822 161 N CB 1.570 40.006 38.487 -0.085 0.000 1.199 161 N HN 0.670 nan 8.380 nan 0.000 0.529 162 E N 2.707 122.899 120.200 -0.013 0.000 1.932 162 E HA 0.131 4.482 4.350 0.000 0.000 0.259 162 E C -0.174 176.421 176.600 -0.010 0.000 1.099 162 E CA -0.287 56.110 56.400 -0.007 0.000 0.970 162 E CB 0.303 30.007 29.700 0.007 0.000 1.143 162 E HN 0.285 nan 8.360 nan 0.000 0.441 163 R N 1.757 122.245 120.500 -0.020 0.000 2.531 163 R HA 0.160 4.501 4.340 0.000 0.000 0.260 163 R C 0.514 176.807 176.300 -0.011 0.000 1.144 163 R CA -0.800 55.287 56.100 -0.020 0.000 1.171 163 R CB 0.413 30.692 30.300 -0.035 0.000 1.199 163 R HN 0.360 nan 8.270 nan 0.000 0.594 164 D N 0.203 120.596 120.400 -0.012 0.000 2.269 164 D HA -0.032 4.608 4.640 0.000 0.000 0.208 164 D C 0.028 176.323 176.300 -0.007 0.000 0.963 164 D CA 1.354 55.350 54.000 -0.008 0.000 0.864 164 D CB 0.229 41.023 40.800 -0.010 0.000 0.936 164 D HN 0.300 nan 8.370 nan 0.000 0.505 165 T N -0.444 114.102 114.554 -0.012 0.000 2.855 165 T HA 0.494 4.844 4.350 0.000 0.000 0.281 165 T C 1.032 175.737 174.700 0.009 0.000 1.007 165 T CA -0.423 61.670 62.100 -0.012 0.000 1.009 165 T CB 2.246 71.096 68.868 -0.029 0.000 0.983 165 T HN -0.101 nan 8.240 nan 0.000 0.455 166 A N 2.873 125.710 122.820 0.029 0.000 1.898 166 A HA -0.033 4.287 4.320 0.000 0.000 0.216 166 A C 2.198 179.891 177.584 0.182 0.000 1.181 166 A CA 1.408 53.513 52.037 0.113 0.000 0.620 166 A CB -0.469 18.614 19.000 0.139 0.000 0.819 166 A HN 0.673 nan 8.150 nan 0.000 0.442 167 R N 0.099 120.622 120.500 0.039 0.000 2.117 167 R HA -0.105 4.235 4.340 0.000 0.000 0.243 167 R C 1.501 177.821 176.300 0.032 0.000 1.143 167 R CA 1.792 57.890 56.100 -0.003 0.000 0.968 167 R CB -0.313 29.913 30.300 -0.123 0.000 0.863 167 R HN 0.370 nan 8.270 nan 0.000 0.444 168 R N -0.036 120.451 120.500 -0.021 0.000 2.362 168 R HA 0.303 4.643 4.340 0.000 0.000 0.227 168 R C 0.001 176.230 176.300 -0.119 0.000 0.905 168 R CA 0.061 56.115 56.100 -0.076 0.000 1.067 168 R CB 0.373 30.633 30.300 -0.067 0.000 1.078 168 R HN 0.071 nan 8.270 nan 0.000 0.516 169 S N 1.923 117.562 115.700 -0.102 0.000 2.713 169 S HA 0.450 4.921 4.470 0.000 0.000 0.283 169 S C 0.139 174.559 174.600 -0.299 0.000 1.161 169 S CA -0.681 57.438 58.200 -0.134 0.000 0.999 169 S CB 1.471 64.647 63.200 -0.040 0.000 1.039 169 S HN 0.407 nan 8.310 nan 0.000 0.548 170 N N -0.638 117.924 118.700 -0.231 0.000 2.935 170 N HA 0.330 5.070 4.740 0.000 0.000 0.248 170 N C -0.682 174.821 175.510 -0.013 0.000 1.276 170 N CA -0.932 51.968 53.050 -0.250 0.000 0.906 170 N CB 1.027 39.165 38.487 -0.581 0.000 1.564 170 N HN 0.641 nan 8.380 nan 0.000 0.500 171 G N -0.183 108.698 108.800 0.135 0.000 2.642 171 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 171 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 171 G C -0.662 174.307 174.900 0.116 0.000 1.345 171 G CA -0.384 44.776 45.100 0.100 0.000 1.043 171 G HN 0.600 nan 8.290 nan 0.000 0.528 172 D N -0.390 120.077 120.400 0.112 0.000 2.423 172 D HA 0.482 5.122 4.640 0.000 0.000 0.238 172 D C 0.564 176.973 176.300 0.181 0.000 1.142 172 D CA 0.984 55.068 54.000 0.140 0.000 0.884 172 D CB 1.348 42.226 40.800 0.129 0.000 1.199 172 D HN 0.641 nan 8.370 nan 0.000 0.438 173 G N -0.648 108.301 108.800 0.247 0.000 2.601 173 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 173 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 173 G C -1.577 173.580 174.900 0.427 0.000 1.456 173 G CA -0.541 44.764 45.100 0.342 0.000 0.804 173 G HN 0.333 nan 8.290 nan 0.000 0.499 174 V N -0.423 119.683 119.914 0.320 0.000 2.823 174 V HA 0.983 5.103 4.120 0.000 0.000 0.312 174 V C 0.589 176.538 176.094 -0.242 0.000 1.072 174 V CA 0.130 62.481 62.300 0.085 0.000 0.937 174 V CB 1.777 33.629 31.823 0.047 0.000 1.013 174 V HN 1.457 nan 8.190 nan 0.000 0.430 175 G N 0.819 109.385 108.800 -0.391 0.000 2.695 175 G HA2 0.848 4.808 3.960 0.000 0.000 0.290 175 G HA3 0.848 4.808 3.960 0.000 0.000 0.290 175 G C -0.740 174.004 174.900 -0.260 0.000 1.410 175 G CA -0.171 44.529 45.100 -0.666 0.000 0.844 175 G HN 1.188 nan 8.290 nan 0.000 0.478 176 G N -1.193 107.517 108.800 -0.150 0.000 2.660 176 G HA2 0.816 4.777 3.960 0.000 0.000 0.290 176 G HA3 0.816 4.777 3.960 0.000 0.000 0.290 176 G C -0.871 174.051 174.900 0.038 0.000 1.432 176 G CA 0.369 45.466 45.100 -0.004 0.000 0.807 176 G HN 1.802 nan 8.290 nan 0.000 0.485 177 S N -1.084 114.670 115.700 0.091 0.000 2.537 177 S HA 0.804 5.274 4.470 0.000 0.000 0.270 177 S C -1.264 173.422 174.600 0.144 0.000 1.142 177 S CA -0.754 57.500 58.200 0.089 0.000 0.870 177 S CB 1.724 64.962 63.200 0.063 0.000 1.112 177 S HN 0.768 nan 8.310 nan 0.000 0.466 178 I N 2.248 122.890 120.570 0.119 0.000 2.582 178 I HA 0.683 4.854 4.170 0.000 0.000 0.292 178 I C -0.477 175.716 176.117 0.127 0.000 1.066 178 I CA -0.496 60.898 61.300 0.155 0.000 1.053 178 I CB 2.508 40.573 38.000 0.108 0.000 1.241 178 I HN 1.006 nan 8.210 nan 0.000 0.421 179 S N 4.366 120.166 115.700 0.168 0.000 2.607 179 S HA 0.690 5.161 4.470 0.000 0.000 0.273 179 S C -1.643 173.117 174.600 0.268 0.000 1.148 179 S CA -0.764 57.540 58.200 0.174 0.000 0.833 179 S CB 2.463 65.745 63.200 0.137 0.000 1.130 179 S HN 0.552 nan 8.310 nan 0.000 0.470 180 Y N 0.311 120.683 120.300 0.119 0.000 2.433 180 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 180 Y C -1.201 174.795 175.900 0.161 0.000 1.026 180 Y CA -0.582 57.592 58.100 0.124 0.000 1.037 180 Y CB 1.859 40.373 38.460 0.090 0.000 1.245 180 Y HN 0.934 nan 8.280 nan 0.000 0.443 181 E N 4.925 124.759 120.200 -0.610 0.000 2.248 181 E HA 0.368 4.718 4.350 0.000 0.000 0.267 181 E C -2.236 174.074 176.600 -0.484 0.000 0.877 181 E CA -1.045 55.132 56.400 -0.373 0.000 0.759 181 E CB 2.871 32.480 29.700 -0.151 0.000 1.182 181 E HN 0.558 nan 8.360 nan 0.000 0.418 182 Y N 2.014 122.119 120.300 -0.324 0.000 2.274 182 Y HA 0.098 4.647 4.550 -0.000 0.000 0.323 182 Y C -0.587 175.357 175.900 0.075 0.000 1.171 182 Y CA -0.430 57.581 58.100 -0.149 0.000 1.163 182 Y CB 0.867 39.266 38.460 -0.103 0.000 1.183 182 Y HN 0.772 nan 8.280 nan 0.000 0.424 183 E N 4.584 124.554 120.200 -0.383 0.000 2.320 183 E HA -0.244 4.107 4.350 0.000 0.000 0.234 183 E C 0.986 177.548 176.600 -0.063 0.000 1.183 183 E CA 1.304 57.557 56.400 -0.245 0.000 0.713 183 E CB -1.149 28.404 29.700 -0.244 0.000 1.226 183 E HN 1.511 nan 8.360 nan 0.000 0.382 184 G N -1.002 107.686 108.800 -0.187 0.000 2.268 184 G HA2 -0.345 3.616 3.960 0.000 0.000 0.240 184 G HA3 -0.345 3.616 3.960 0.000 0.000 0.240 184 G C 0.105 174.763 174.900 -0.403 0.000 1.010 184 G CA 0.249 45.097 45.100 -0.419 0.000 0.618 184 G HN 0.295 nan 8.290 nan 0.000 0.516 185 F N 1.261 121.210 119.950 -0.001 0.000 2.377 185 F HA 0.631 5.158 4.527 0.000 0.000 0.328 185 F C 1.029 176.828 175.800 -0.003 0.000 1.094 185 F CA 0.383 58.423 58.000 0.067 0.000 1.093 185 F CB 1.896 40.989 39.000 0.156 0.000 1.214 185 F HN 0.361 nan 8.300 nan 0.000 0.518 186 G N 1.700 110.637 108.800 0.227 0.000 2.733 186 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 186 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 186 G C -2.228 172.886 174.900 0.356 0.000 1.422 186 G CA -0.578 44.648 45.100 0.211 0.000 0.942 186 G HN 0.739 nan 8.290 nan 0.000 0.510 187 I N 1.368 122.126 120.570 0.313 0.000 2.619 187 I HA 0.730 4.901 4.170 0.000 0.000 0.292 187 I C -1.044 175.157 176.117 0.141 0.000 1.100 187 I CA -0.988 60.455 61.300 0.239 0.000 1.043 187 I CB 2.114 40.236 38.000 0.204 0.000 1.239 187 I HN 0.412 nan 8.210 nan 0.000 0.420 188 V N 4.279 124.177 119.914 -0.027 0.000 2.914 188 V HA 0.947 5.067 4.120 0.000 0.000 0.314 188 V C 0.043 176.108 176.094 -0.049 0.000 1.084 188 V CA -0.584 61.662 62.300 -0.089 0.000 0.963 188 V CB 1.526 33.161 31.823 -0.314 0.000 1.025 188 V HN 0.889 nan 8.190 nan 0.000 0.432 189 G N 0.540 109.337 108.800 -0.005 0.000 2.687 189 G HA2 0.859 4.819 3.960 0.000 0.000 0.301 189 G HA3 0.859 4.819 3.960 0.000 0.000 0.301 189 G C -1.044 173.883 174.900 0.044 0.000 1.416 189 G CA -0.214 44.904 45.100 0.029 0.000 1.005 189 G HN 1.384 nan 8.290 nan 0.000 0.509 190 A N 1.314 124.187 122.820 0.088 0.000 2.488 190 A HA 0.823 5.143 4.320 0.000 0.000 0.298 190 A C -1.978 175.722 177.584 0.192 0.000 1.044 190 A CA -0.671 51.423 52.037 0.095 0.000 0.693 190 A CB 1.801 20.828 19.000 0.045 0.000 1.272 190 A HN 1.505 nan 8.150 nan 0.000 0.402 191 Y N 0.684 120.969 120.300 -0.025 0.000 2.534 191 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 191 Y C -0.045 175.708 175.900 -0.244 0.000 1.031 191 Y CA 0.012 58.092 58.100 -0.034 0.000 1.022 191 Y CB 2.115 40.543 38.460 -0.054 0.000 1.292 191 Y HN 1.218 nan 8.280 nan 0.000 0.459 192 G N 1.844 109.990 108.800 -1.090 0.000 2.718 192 G HA2 0.755 4.715 3.960 0.000 0.000 0.295 192 G HA3 0.755 4.715 3.960 0.000 0.000 0.295 192 G C -2.224 172.086 174.900 -0.983 0.000 1.421 192 G CA -0.463 43.844 45.100 -1.323 0.000 0.902 192 G HN 1.096 nan 8.290 nan 0.000 0.501 193 A N -0.296 122.238 122.820 -0.477 0.000 2.459 193 A HA 1.012 5.332 4.320 0.000 0.000 0.296 193 A C -0.303 177.362 177.584 0.135 0.000 1.039 193 A CA 0.079 52.036 52.037 -0.135 0.000 0.698 193 A CB 1.571 20.541 19.000 -0.049 0.000 1.261 193 A HN 2.320 nan 8.150 nan 0.000 0.405 194 A N 1.717 124.567 122.820 0.049 0.000 2.515 194 A HA 0.783 5.103 4.320 0.000 0.000 0.296 194 A C -1.108 176.461 177.584 -0.025 0.000 1.094 194 A CA -0.695 51.396 52.037 0.090 0.000 0.718 194 A CB 0.896 20.014 19.000 0.198 0.000 1.307 194 A HN 0.704 nan 8.150 nan 0.000 0.408 195 D N 1.030 121.461 120.400 0.051 0.000 2.357 195 D HA 0.320 4.960 4.640 0.000 0.000 0.242 195 D C 0.131 176.461 176.300 0.051 0.000 1.153 195 D CA 0.276 54.294 54.000 0.030 0.000 0.918 195 D CB 0.579 41.413 40.800 0.057 0.000 1.181 195 D HN 0.424 nan 8.370 nan 0.000 0.435 196 R N -0.056 120.453 120.500 0.015 0.000 2.573 196 R HA 0.434 4.774 4.340 0.000 0.000 0.272 196 R C 0.393 176.725 176.300 0.053 0.000 1.009 196 R CA -0.653 55.472 56.100 0.042 0.000 1.059 196 R CB 0.935 31.215 30.300 -0.034 0.000 1.112 196 R HN 0.489 nan 8.270 nan 0.000 0.517 197 T N -1.792 112.798 114.554 0.059 0.000 2.847 197 T HA 0.119 4.469 4.350 0.000 0.000 0.279 197 T C 1.043 175.769 174.700 0.044 0.000 0.984 197 T CA -0.674 61.453 62.100 0.046 0.000 0.988 197 T CB 0.836 69.726 68.868 0.037 0.000 1.040 197 T HN 0.494 nan 8.240 nan 0.000 0.528 198 N N -0.344 118.378 118.700 0.037 0.000 2.018 198 N HA -0.126 4.614 4.740 0.000 0.000 0.196 198 N C 1.728 177.265 175.510 0.045 0.000 1.043 198 N CA 1.268 54.340 53.050 0.036 0.000 0.856 198 N CB -0.455 38.049 38.487 0.029 0.000 1.042 198 N HN 0.527 nan 8.380 nan 0.000 0.423 199 L N 1.499 122.750 121.223 0.045 0.000 2.043 199 L HA -0.255 4.085 4.340 0.000 0.000 0.212 199 L C 1.966 178.889 176.870 0.087 0.000 1.075 199 L CA 1.723 56.595 54.840 0.054 0.000 0.752 199 L CB -0.640 41.446 42.059 0.045 0.000 0.891 199 L HN 0.299 nan 8.230 nan 0.000 0.432 200 Q N -0.868 118.999 119.800 0.111 0.000 2.050 200 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 200 Q C 2.046 178.132 176.000 0.144 0.000 0.980 200 Q CA 1.892 57.806 55.803 0.185 0.000 0.840 200 Q CB -0.223 28.598 28.738 0.137 0.000 0.898 200 Q HN 0.629 nan 8.270 nan 0.000 0.424 201 E N 0.458 120.708 120.200 0.084 0.000 2.153 201 E HA -0.172 4.178 4.350 0.000 0.000 0.194 201 E C 1.840 178.477 176.600 0.062 0.000 0.988 201 E CA 0.971 57.410 56.400 0.065 0.000 0.811 201 E CB -0.123 29.602 29.700 0.042 0.000 0.746 201 E HN 0.330 nan 8.360 nan 0.000 0.466 202 A N 1.439 124.294 122.820 0.059 0.000 2.119 202 A HA -0.095 4.226 4.320 0.000 0.000 0.217 202 A C 1.177 178.789 177.584 0.047 0.000 1.153 202 A CA 0.495 52.559 52.037 0.046 0.000 0.692 202 A CB -0.001 19.021 19.000 0.037 0.000 0.799 202 A HN 0.065 nan 8.150 nan 0.000 0.458 203 Q N -0.089 119.750 119.800 0.065 0.000 2.421 203 Q HA 0.152 4.492 4.340 0.000 0.000 0.255 203 Q C -1.655 174.371 176.000 0.043 0.000 1.013 203 Q CA -1.739 54.094 55.803 0.049 0.000 0.895 203 Q CB 0.021 28.795 28.738 0.060 0.000 1.271 203 Q HN 0.283 nan 8.270 nan 0.000 0.460 204 P HA -0.003 nan 4.420 nan 0.000 0.229 204 P C 0.011 177.325 177.300 0.023 0.000 1.160 204 P CA 0.773 63.885 63.100 0.021 0.000 0.777 204 P CB 0.529 32.235 31.700 0.010 0.000 0.814 205 L N 0.343 121.578 121.223 0.020 0.000 2.283 205 L HA 0.651 4.992 4.340 0.000 0.000 0.281 205 L C 0.266 177.179 176.870 0.072 0.000 1.033 205 L CA -0.154 54.701 54.840 0.025 0.000 0.848 205 L CB 0.802 42.853 42.059 -0.013 0.000 1.226 205 L HN 0.076 nan 8.230 nan 0.000 0.429 206 G N 2.267 111.113 108.800 0.076 0.000 3.187 206 G HA2 -0.123 3.837 3.960 0.000 0.000 0.682 206 G HA3 -0.123 3.837 3.960 0.000 0.000 0.682 206 G C -1.647 173.300 174.900 0.077 0.000 1.266 206 G CA -0.969 44.192 45.100 0.102 0.000 0.902 206 G HN 0.588 nan 8.290 nan 0.000 0.589 207 N N 0.611 119.342 118.700 0.051 0.000 2.410 207 N HA 0.883 5.624 4.740 0.000 0.000 0.287 207 N C 0.031 175.552 175.510 0.019 0.000 1.044 207 N CA 0.953 54.024 53.050 0.035 0.000 0.881 207 N CB 1.992 40.497 38.487 0.030 0.000 1.405 207 N HN 2.000 nan 8.380 nan 0.000 0.490 208 G N 1.924 110.730 108.800 0.009 0.000 2.368 208 G HA2 0.093 4.053 3.960 0.000 0.000 0.301 208 G HA3 0.093 4.053 3.960 0.000 0.000 0.301 208 G C -0.439 174.450 174.900 -0.018 0.000 1.640 208 G CA -0.718 44.378 45.100 -0.007 0.000 0.941 208 G HN 0.443 nan 8.290 nan 0.000 0.695 209 K N -0.109 120.282 120.400 -0.015 0.000 2.361 209 K HA 0.226 4.546 4.320 0.000 0.000 0.196 209 K C 0.838 177.417 176.600 -0.036 0.000 1.039 209 K CA 0.819 57.098 56.287 -0.014 0.000 1.001 209 K CB 0.374 32.875 32.500 0.002 0.000 0.795 209 K HN 0.347 nan 8.250 nan 0.000 0.495 210 K N 0.186 120.549 120.400 -0.061 0.000 2.422 210 K HA 0.582 4.902 4.320 0.000 0.000 0.251 210 K C -1.355 175.127 176.600 -0.197 0.000 0.933 210 K CA -0.780 55.445 56.287 -0.104 0.000 0.798 210 K CB 2.314 34.784 32.500 -0.050 0.000 1.238 210 K HN 0.001 nan 8.250 nan 0.000 0.428 211 A N 2.559 125.157 122.820 -0.370 0.000 2.306 211 A HA 0.447 4.767 4.320 0.000 0.000 0.314 211 A C -0.820 176.524 177.584 -0.401 0.000 1.164 211 A CA -0.386 51.309 52.037 -0.570 0.000 0.822 211 A CB 0.608 18.792 19.000 -1.359 0.000 1.130 211 A HN 0.743 nan 8.150 nan 0.000 0.496 212 E N 0.877 120.914 120.200 -0.272 0.000 2.256 212 E HA 0.466 4.817 4.350 0.000 0.000 0.268 212 E C -1.425 175.088 176.600 -0.144 0.000 0.877 212 E CA -0.444 55.844 56.400 -0.186 0.000 0.757 212 E CB 2.202 31.893 29.700 -0.015 0.000 1.183 212 E HN 0.728 nan 8.360 nan 0.000 0.418 213 Q N 3.074 122.767 119.800 -0.178 0.000 2.305 213 Q HA 0.497 4.837 4.340 0.000 0.000 0.271 213 Q C -1.332 174.662 176.000 -0.010 0.000 1.046 213 Q CA -0.914 54.836 55.803 -0.088 0.000 0.798 213 Q CB 2.331 31.078 28.738 0.016 0.000 1.286 213 Q HN 0.545 nan 8.270 nan 0.000 0.435 214 W N 0.670 121.935 121.300 -0.057 0.000 3.167 214 W HA 0.896 5.556 4.660 0.000 0.000 0.324 214 W C -1.999 174.496 176.519 -0.041 0.000 1.230 214 W CA -1.061 56.287 57.345 0.005 0.000 1.184 214 W CB 0.857 30.420 29.460 0.171 0.000 1.414 214 W HN 0.756 nan 8.180 nan 0.000 0.551 215 A N 1.403 124.424 122.820 0.335 0.000 2.594 215 A HA 0.776 5.096 4.320 0.000 0.000 0.295 215 A C -1.377 176.356 177.584 0.248 0.000 1.071 215 A CA -0.508 51.608 52.037 0.132 0.000 0.685 215 A CB 1.933 20.908 19.000 -0.042 0.000 1.285 215 A HN 0.484 nan 8.150 nan 0.000 0.405 216 T N 0.158 114.838 114.554 0.211 0.000 2.908 216 T HA 0.783 5.133 4.350 0.000 0.000 0.290 216 T C 0.042 174.754 174.700 0.020 0.000 1.034 216 T CA 0.056 62.250 62.100 0.156 0.000 1.010 216 T CB 1.869 70.903 68.868 0.276 0.000 1.068 216 T HN 1.472 nan 8.240 nan 0.000 0.481 217 G N 1.692 110.439 108.800 -0.089 0.000 2.682 217 G HA2 0.668 4.628 3.960 0.000 0.000 0.300 217 G HA3 0.668 4.628 3.960 0.000 0.000 0.300 217 G C -2.067 172.851 174.900 0.030 0.000 1.391 217 G CA -0.332 44.650 45.100 -0.197 0.000 0.990 217 G HN 0.552 nan 8.290 nan 0.000 0.501 218 L N 1.210 122.594 121.223 0.268 0.000 2.422 218 L HA 0.799 5.139 4.340 0.000 0.000 0.264 218 L C -0.674 176.387 176.870 0.317 0.000 0.984 218 L CA -0.750 54.283 54.840 0.322 0.000 0.819 218 L CB 2.078 44.258 42.059 0.202 0.000 1.330 218 L HN 0.955 nan 8.230 nan 0.000 0.410 219 K N 2.530 123.044 120.400 0.191 0.000 2.575 219 K HA 0.499 4.819 4.320 0.000 0.000 0.279 219 K C -2.243 174.281 176.600 -0.126 0.000 0.969 219 K CA -0.877 55.329 56.287 -0.134 0.000 0.868 219 K CB 2.353 34.499 32.500 -0.590 0.000 1.457 219 K HN 0.293 nan 8.250 nan 0.000 0.426 220 Y N 1.413 121.438 120.300 -0.458 0.000 2.346 220 Y HA 0.417 4.967 4.550 0.001 0.000 0.332 220 Y C -1.814 173.745 175.900 -0.568 0.000 0.985 220 Y CA -0.758 56.993 58.100 -0.581 0.000 1.112 220 Y CB 2.037 40.162 38.460 -0.559 0.000 1.170 220 Y HN 0.850 nan 8.280 nan 0.000 0.447 221 D N 5.134 124.834 120.400 -1.166 0.000 2.472 221 D HA 0.644 5.284 4.640 0.000 0.000 0.248 221 D C -1.556 174.313 176.300 -0.719 0.000 1.271 221 D CA 0.242 53.798 54.000 -0.741 0.000 0.888 221 D CB 0.361 40.904 40.800 -0.428 0.000 1.337 221 D HN 0.838 nan 8.370 nan 0.000 0.526 222 A N 2.211 124.552 122.820 -0.799 0.000 2.544 222 A HA 0.567 4.887 4.320 0.000 0.000 0.291 222 A C -0.368 177.026 177.584 -0.318 0.000 1.055 222 A CA -0.665 51.065 52.037 -0.512 0.000 0.651 222 A CB 0.609 19.305 19.000 -0.506 0.000 1.296 222 A HN 0.185 nan 8.150 nan 0.000 0.431 223 N N 0.413 119.011 118.700 -0.170 0.000 2.735 223 N HA -0.224 4.516 4.740 0.000 0.000 0.248 223 N C 0.232 175.672 175.510 -0.116 0.000 1.083 223 N CA 1.526 54.532 53.050 -0.073 0.000 0.703 223 N CB -1.638 36.876 38.487 0.046 0.000 1.005 223 N HN 1.014 nan 8.380 nan 0.000 0.550 224 N N -2.132 116.425 118.700 -0.238 0.000 2.778 224 N HA -0.239 4.501 4.740 0.000 0.000 0.249 224 N C -0.475 174.755 175.510 -0.467 0.000 1.069 224 N CA 1.366 54.155 53.050 -0.435 0.000 0.831 224 N CB -0.777 37.294 38.487 -0.693 0.000 1.142 224 N HN 0.561 nan 8.380 nan 0.000 0.573 225 I N -0.187 120.267 120.570 -0.194 0.000 2.525 225 I HA 0.414 4.585 4.170 0.000 0.000 0.301 225 I C -0.499 175.590 176.117 -0.047 0.000 0.992 225 I CA -0.779 60.506 61.300 -0.024 0.000 1.162 225 I CB 1.179 39.268 38.000 0.149 0.000 1.332 225 I HN 0.005 nan 8.210 nan 0.000 0.458 226 Y N 6.390 126.633 120.300 -0.094 0.000 2.317 226 Y HA 0.576 5.126 4.550 0.001 0.000 0.325 226 Y C -1.695 174.184 175.900 -0.034 0.000 1.066 226 Y CA -0.607 57.419 58.100 -0.124 0.000 1.203 226 Y CB 1.017 39.387 38.460 -0.150 0.000 1.127 226 Y HN 0.315 nan 8.280 nan 0.000 0.451 227 L N 5.780 126.766 121.223 -0.395 0.000 2.356 227 L HA 0.987 5.327 4.340 0.000 0.000 0.277 227 L C -0.573 176.093 176.870 -0.340 0.000 0.996 227 L CA -0.981 53.747 54.840 -0.187 0.000 0.822 227 L CB 1.773 43.812 42.059 -0.033 0.000 1.256 227 L HN 0.715 nan 8.230 nan 0.000 0.413 228 A N 2.685 125.431 122.820 -0.122 0.000 2.539 228 A HA 0.985 5.305 4.320 0.000 0.000 0.296 228 A C -1.355 176.286 177.584 0.094 0.000 1.073 228 A CA -0.419 51.595 52.037 -0.039 0.000 0.700 228 A CB 2.134 21.159 19.000 0.041 0.000 1.296 228 A HN 0.792 nan 8.150 nan 0.000 0.405 229 A N 1.107 124.011 122.820 0.141 0.000 2.486 229 A HA 0.796 5.116 4.320 0.000 0.000 0.300 229 A C -0.964 176.704 177.584 0.141 0.000 1.048 229 A CA -0.593 51.524 52.037 0.132 0.000 0.696 229 A CB 1.248 20.319 19.000 0.119 0.000 1.278 229 A HN 0.850 nan 8.150 nan 0.000 0.405 230 N N -0.139 118.625 118.700 0.106 0.000 2.225 230 N HA 0.598 5.338 4.740 0.000 0.000 0.298 230 N C -1.874 173.706 175.510 0.117 0.000 1.076 230 N CA -0.326 52.768 53.050 0.073 0.000 0.792 230 N CB 2.171 40.658 38.487 0.001 0.000 1.498 230 N HN 0.654 nan 8.380 nan 0.000 0.474 231 Y N 0.908 121.210 120.300 0.003 0.000 2.406 231 Y HA 0.731 5.281 4.550 0.001 0.000 0.340 231 Y C -0.545 175.281 175.900 -0.123 0.000 0.975 231 Y CA -0.477 57.610 58.100 -0.021 0.000 1.056 231 Y CB 1.509 40.005 38.460 0.059 0.000 1.210 231 Y HN 0.565 nan 8.280 nan 0.000 0.448 232 G N 4.201 112.246 108.800 -1.258 0.000 2.698 232 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 232 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 232 G C -1.985 172.048 174.900 -1.445 0.000 1.437 232 G CA -0.986 43.309 45.100 -1.342 0.000 0.852 232 G HN 0.554 nan 8.290 nan 0.000 0.499 233 E N -0.509 118.713 120.200 -1.630 0.000 2.340 233 E HA 0.659 5.009 4.350 0.000 0.000 0.273 233 E C -0.743 175.457 176.600 -0.668 0.000 0.891 233 E CA -0.911 54.906 56.400 -0.972 0.000 0.757 233 E CB 2.713 31.984 29.700 -0.714 0.000 1.231 233 E HN 0.658 nan 8.360 nan 0.000 0.439 234 T N -0.394 113.970 114.554 -0.317 0.000 2.907 234 T HA 0.638 4.988 4.350 0.000 0.000 0.292 234 T C -0.536 174.116 174.700 -0.080 0.000 1.043 234 T CA -1.179 60.821 62.100 -0.166 0.000 1.003 234 T CB 1.478 70.287 68.868 -0.097 0.000 1.084 234 T HN 0.195 nan 8.240 nan 0.000 0.483 235 R N 2.312 122.779 120.500 -0.055 0.000 2.476 235 R HA 0.420 4.760 4.340 0.000 0.000 0.305 235 R C -0.309 175.945 176.300 -0.078 0.000 0.965 235 R CA -0.734 55.346 56.100 -0.033 0.000 0.867 235 R CB 0.995 31.295 30.300 0.001 0.000 1.176 235 R HN 0.899 nan 8.270 nan 0.000 0.447 236 N N 1.187 119.863 118.700 -0.040 0.000 2.710 236 N HA -0.249 4.492 4.740 0.000 0.000 0.249 236 N C 0.162 175.574 175.510 -0.163 0.000 1.059 236 N CA 1.313 54.331 53.050 -0.052 0.000 0.720 236 N CB -0.609 37.815 38.487 -0.105 0.000 0.983 236 N HN 0.800 nan 8.380 nan 0.000 0.544 237 A N -1.751 121.036 122.820 -0.056 0.000 2.141 237 A HA 0.167 4.487 4.320 0.000 0.000 0.196 237 A C 0.740 178.456 177.584 0.220 0.000 1.502 237 A CA 0.404 52.417 52.037 -0.039 0.000 1.075 237 A CB 0.404 19.337 19.000 -0.111 0.000 1.217 237 A HN 0.172 nan 8.150 nan 0.000 0.477 238 T N 4.382 119.029 114.554 0.154 0.000 2.761 238 T HA 0.424 4.775 4.350 0.000 0.000 0.296 238 T C -2.767 171.933 174.700 -0.000 0.000 0.934 238 T CA -0.932 61.172 62.100 0.006 0.000 1.091 238 T CB 0.977 69.827 68.868 -0.030 0.000 0.896 238 T HN 0.185 nan 8.240 nan 0.000 0.515 239 P HA 0.277 nan 4.420 nan 0.000 0.271 239 P C -0.457 176.620 177.300 -0.373 0.000 1.220 239 P CA -0.227 62.596 63.100 -0.462 0.000 0.768 239 P CB 0.229 31.645 31.700 -0.473 0.000 0.848 240 I N -1.057 119.317 120.570 -0.327 0.000 2.969 240 I HA 0.720 4.890 4.170 0.000 0.000 0.307 240 I C -0.907 175.096 176.117 -0.189 0.000 1.149 240 I CA -0.840 60.341 61.300 -0.198 0.000 1.008 240 I CB 2.644 40.574 38.000 -0.117 0.000 1.232 240 I HN 0.035 nan 8.210 nan 0.000 0.435 241 T N 2.350 116.823 114.554 -0.135 0.000 2.921 241 T HA 0.298 4.648 4.350 0.000 0.000 0.297 241 T C -0.753 173.890 174.700 -0.095 0.000 1.013 241 T CA -0.482 61.545 62.100 -0.122 0.000 0.990 241 T CB 1.247 70.038 68.868 -0.128 0.000 1.023 241 T HN 0.635 nan 8.240 nan 0.000 0.447 242 N N 2.523 121.179 118.700 -0.073 0.000 2.415 242 N HA 0.179 4.919 4.740 0.000 0.000 0.246 242 N C 0.885 176.333 175.510 -0.103 0.000 1.078 242 N CA -0.151 52.871 53.050 -0.046 0.000 0.942 242 N CB 0.954 39.453 38.487 0.020 0.000 1.140 242 N HN 0.507 nan 8.380 nan 0.000 0.501 243 K N 2.468 122.722 120.400 -0.243 0.000 2.148 243 K HA -0.052 4.268 4.320 0.000 0.000 0.204 243 K C 0.986 177.414 176.600 -0.285 0.000 1.050 243 K CA 1.346 57.441 56.287 -0.321 0.000 0.942 243 K CB 0.073 32.299 32.500 -0.458 0.000 0.724 243 K HN 0.403 nan 8.250 nan 0.000 0.446 244 F N 0.286 120.229 119.950 -0.011 0.000 2.060 244 F HA -0.190 4.337 4.527 0.000 0.000 0.295 244 F C 2.867 178.661 175.800 -0.009 0.000 1.120 244 F CA 1.594 59.589 58.000 -0.008 0.000 1.205 244 F CB -1.337 37.660 39.000 -0.005 0.000 0.986 244 F HN 0.088 nan 8.300 nan 0.000 0.470 245 T N -2.788 111.877 114.554 0.185 0.000 2.985 245 T HA -0.077 4.274 4.350 0.000 0.000 0.266 245 T C 0.987 175.712 174.700 0.042 0.000 1.076 245 T CA 0.994 63.150 62.100 0.094 0.000 1.135 245 T CB -0.393 68.517 68.868 0.071 0.000 0.890 245 T HN 0.351 nan 8.240 nan 0.000 0.480 246 N N 1.887 120.595 118.700 0.014 0.000 2.818 246 N HA -0.127 4.613 4.740 0.000 0.000 0.250 246 N C -0.015 175.481 175.510 -0.023 0.000 1.108 246 N CA 1.146 54.184 53.050 -0.019 0.000 0.745 246 N CB -1.895 36.584 38.487 -0.014 0.000 1.104 246 N HN 0.896 nan 8.380 nan 0.000 0.557 247 T N -2.906 111.636 114.554 -0.019 0.000 2.788 247 T HA 0.645 4.995 4.350 0.000 0.000 0.280 247 T C 0.467 175.133 174.700 -0.056 0.000 0.984 247 T CA -0.279 61.805 62.100 -0.027 0.000 0.972 247 T CB 2.470 71.332 68.868 -0.011 0.000 1.039 247 T HN 0.111 nan 8.240 nan 0.000 0.530 248 S N -1.472 114.187 115.700 -0.068 0.000 2.565 248 S HA 0.790 5.260 4.470 0.000 0.000 0.269 248 S C -0.320 174.194 174.600 -0.144 0.000 1.153 248 S CA 0.022 58.149 58.200 -0.122 0.000 0.835 248 S CB 1.301 64.418 63.200 -0.139 0.000 1.122 248 S HN 1.589 nan 8.310 nan 0.000 0.462 249 G N 1.190 109.830 108.800 -0.266 0.000 2.398 249 G HA2 0.359 4.319 3.960 0.000 0.000 0.251 249 G HA3 0.359 4.319 3.960 0.000 0.000 0.251 249 G C -2.274 172.285 174.900 -0.568 0.000 1.277 249 G CA -0.666 44.235 45.100 -0.332 0.000 0.927 249 G HN 0.560 nan 8.290 nan 0.000 0.477 250 F N 1.371 121.306 119.950 -0.026 0.000 2.508 250 F HA 0.752 5.279 4.527 0.000 0.000 0.325 250 F C 0.891 176.671 175.800 -0.033 0.000 1.090 250 F CA -0.210 57.768 58.000 -0.036 0.000 0.945 250 F CB 2.123 41.117 39.000 -0.010 0.000 1.156 250 F HN 0.725 nan 8.300 nan 0.000 0.463 251 A N 2.419 125.306 122.820 0.112 0.000 2.511 251 A HA 0.109 4.429 4.320 0.000 0.000 0.242 251 A C 1.074 178.698 177.584 0.067 0.000 1.069 251 A CA -0.136 51.936 52.037 0.059 0.000 0.763 251 A CB -0.116 18.898 19.000 0.024 0.000 1.001 251 A HN 1.011 nan 8.150 nan 0.000 0.498 252 N N 0.471 119.199 118.700 0.047 0.000 2.069 252 N HA -0.124 4.616 4.740 0.000 0.000 0.191 252 N C 0.197 175.721 175.510 0.023 0.000 1.031 252 N CA 1.921 54.993 53.050 0.037 0.000 0.852 252 N CB -0.007 38.499 38.487 0.032 0.000 1.018 252 N HN 0.731 nan 8.380 nan 0.000 0.423 253 K N -0.708 119.703 120.400 0.018 0.000 2.508 253 K HA 0.387 4.707 4.320 0.000 0.000 0.260 253 K C -1.132 175.461 176.600 -0.012 0.000 0.949 253 K CA -0.715 55.574 56.287 0.003 0.000 0.834 253 K CB 1.705 34.215 32.500 0.016 0.000 1.365 253 K HN 0.035 nan 8.250 nan 0.000 0.437 254 T N -1.600 112.926 114.554 -0.047 0.000 2.903 254 T HA 0.460 4.811 4.350 0.000 0.000 0.299 254 T C -0.863 173.759 174.700 -0.131 0.000 1.093 254 T CA -0.825 61.234 62.100 -0.067 0.000 1.002 254 T CB 1.946 70.776 68.868 -0.063 0.000 1.127 254 T HN 0.465 nan 8.240 nan 0.000 0.488 255 Q N 1.723 121.454 119.800 -0.115 0.000 2.310 255 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 255 Q C -1.487 174.411 176.000 -0.170 0.000 1.025 255 Q CA -0.888 54.826 55.803 -0.147 0.000 0.772 255 Q CB 1.895 30.645 28.738 0.019 0.000 1.253 255 Q HN 0.702 nan 8.270 nan 0.000 0.450 256 D N 1.974 122.178 120.400 -0.327 0.000 2.879 256 D HA 0.489 5.129 4.640 0.000 0.000 0.236 256 D C -0.804 175.376 176.300 -0.199 0.000 1.171 256 D CA -0.459 53.399 54.000 -0.236 0.000 0.868 256 D CB 2.509 43.169 40.800 -0.234 0.000 1.598 256 D HN 0.154 nan 8.370 nan 0.000 0.497 257 V N 0.666 120.515 119.914 -0.108 0.000 2.789 257 V HA 0.661 4.781 4.120 0.000 0.000 0.311 257 V C -0.696 175.305 176.094 -0.154 0.000 1.073 257 V CA -0.853 61.432 62.300 -0.025 0.000 0.921 257 V CB 1.829 33.686 31.823 0.057 0.000 1.009 257 V HN 0.369 nan 8.190 nan 0.000 0.426 258 L N 4.789 125.967 121.223 -0.075 0.000 2.455 258 L HA 0.721 5.061 4.340 0.000 0.000 0.264 258 L C -0.868 176.009 176.870 0.011 0.000 0.968 258 L CA -0.195 54.584 54.840 -0.101 0.000 0.827 258 L CB 2.031 44.045 42.059 -0.075 0.000 1.317 258 L HN 0.471 nan 8.230 nan 0.000 0.407 259 L N 3.324 124.564 121.223 0.028 0.000 2.408 259 L HA 0.907 5.247 4.340 0.000 0.000 0.268 259 L C -1.081 175.858 176.870 0.114 0.000 0.986 259 L CA -0.905 53.998 54.840 0.105 0.000 0.820 259 L CB 2.408 44.567 42.059 0.166 0.000 1.303 259 L HN 0.277 nan 8.230 nan 0.000 0.411 260 V N 1.385 121.377 119.914 0.131 0.000 2.808 260 V HA 0.845 4.966 4.120 0.000 0.000 0.308 260 V C -0.696 175.494 176.094 0.160 0.000 1.099 260 V CA -0.532 61.861 62.300 0.156 0.000 0.920 260 V CB 2.012 33.951 31.823 0.195 0.000 1.014 260 V HN 0.850 nan 8.190 nan 0.000 0.425 261 A N 4.164 127.079 122.820 0.158 0.000 2.381 261 A HA 0.891 5.211 4.320 0.000 0.000 0.299 261 A C -0.921 176.757 177.584 0.156 0.000 1.049 261 A CA -0.517 51.608 52.037 0.146 0.000 0.715 261 A CB 1.662 20.732 19.000 0.116 0.000 1.222 261 A HN 0.789 nan 8.150 nan 0.000 0.428 262 Q N 0.194 120.096 119.800 0.170 0.000 2.501 262 Q HA 0.599 4.940 4.340 0.000 0.000 0.288 262 Q C -1.970 174.114 176.000 0.140 0.000 1.051 262 Q CA -0.745 55.143 55.803 0.140 0.000 0.788 262 Q CB 2.927 31.723 28.738 0.097 0.000 1.469 262 Q HN 0.744 nan 8.270 nan 0.000 0.416 263 Y N 0.756 121.023 120.300 -0.053 0.000 2.457 263 Y HA 0.347 4.897 4.550 0.000 0.000 0.343 263 Y C -1.444 174.312 175.900 -0.241 0.000 0.994 263 Y CA -0.665 57.322 58.100 -0.187 0.000 1.031 263 Y CB 2.179 40.446 38.460 -0.322 0.000 1.246 263 Y HN 0.568 nan 8.280 nan 0.000 0.449 264 Q N 5.477 124.716 119.800 -0.935 0.000 2.400 264 Q HA 0.411 4.751 4.340 0.000 0.000 0.255 264 Q C -1.934 173.631 176.000 -0.725 0.000 1.008 264 Q CA -0.257 55.191 55.803 -0.592 0.000 0.841 264 Q CB 0.230 28.714 28.738 -0.423 0.000 1.220 264 Q HN 0.568 nan 8.270 nan 0.000 0.474 265 F N 1.895 121.647 119.950 -0.330 0.000 2.418 265 F HA 0.123 4.651 4.527 0.001 0.000 0.341 265 F C 1.247 176.873 175.800 -0.291 0.000 1.120 265 F CA -0.025 57.822 58.000 -0.255 0.000 1.232 265 F CB 0.866 39.512 39.000 -0.591 0.000 1.175 265 F HN 0.601 nan 8.300 nan 0.000 0.569 266 D N 1.587 122.042 120.400 0.091 0.000 2.218 266 D HA -0.204 4.437 4.640 0.000 0.000 0.204 266 D C 1.891 178.258 176.300 0.112 0.000 0.976 266 D CA 1.378 55.420 54.000 0.069 0.000 0.853 266 D CB -0.356 40.520 40.800 0.128 0.000 0.939 266 D HN 0.540 nan 8.370 nan 0.000 0.481 267 F N -1.250 118.795 119.950 0.158 0.000 2.699 267 F HA 0.322 4.850 4.527 0.000 0.000 0.298 267 F C 1.604 177.442 175.800 0.064 0.000 1.154 267 F CA 0.566 58.639 58.000 0.122 0.000 1.457 267 F CB -0.060 39.018 39.000 0.130 0.000 1.106 267 F HN -0.002 nan 8.300 nan 0.000 0.585 268 G N 0.562 109.227 108.800 -0.225 0.000 2.284 268 G HA2 -0.203 3.757 3.960 0.000 0.000 0.201 268 G HA3 -0.203 3.757 3.960 0.000 0.000 0.201 268 G C -0.316 174.341 174.900 -0.405 0.000 0.998 268 G CA -0.162 44.701 45.100 -0.395 0.000 0.651 268 G HN 0.474 nan 8.290 nan 0.000 0.489 269 L N 1.507 122.528 121.223 -0.336 0.000 2.326 269 L HA 0.829 5.169 4.340 0.000 0.000 0.278 269 L C 0.512 177.441 176.870 0.098 0.000 1.092 269 L CA -0.542 54.285 54.840 -0.021 0.000 0.810 269 L CB 1.040 43.122 42.059 0.037 0.000 1.153 269 L HN 0.225 nan 8.230 nan 0.000 0.439 270 R N 6.753 127.335 120.500 0.136 0.000 2.607 270 R HA 0.419 4.759 4.340 0.000 0.000 0.278 270 R C -2.743 173.646 176.300 0.148 0.000 1.637 270 R CA -1.650 54.529 56.100 0.131 0.000 1.325 270 R CB 0.977 31.353 30.300 0.128 0.000 1.211 270 R HN 0.493 nan 8.270 nan 0.000 0.565 271 P HA -0.007 nan 4.420 nan 0.000 0.269 271 P C -0.819 176.571 177.300 0.149 0.000 1.215 271 P CA 0.098 63.316 63.100 0.196 0.000 0.780 271 P CB 1.518 33.371 31.700 0.255 0.000 0.898 272 S N 2.324 118.105 115.700 0.136 0.000 2.547 272 S HA 0.648 5.119 4.470 0.000 0.000 0.281 272 S C -1.194 173.490 174.600 0.139 0.000 1.118 272 S CA -0.717 57.556 58.200 0.122 0.000 0.947 272 S CB 0.548 63.802 63.200 0.090 0.000 1.053 272 S HN 0.208 nan 8.310 nan 0.000 0.482 273 I N 2.981 123.637 120.570 0.144 0.000 2.582 273 I HA 0.823 4.993 4.170 0.000 0.000 0.292 273 I C -0.024 176.197 176.117 0.174 0.000 1.066 273 I CA -0.433 60.964 61.300 0.163 0.000 1.053 273 I CB 1.337 39.429 38.000 0.152 0.000 1.241 273 I HN 0.950 nan 8.210 nan 0.000 0.421 274 A N 5.495 128.438 122.820 0.205 0.000 2.606 274 A HA 0.763 5.083 4.320 0.000 0.000 0.293 274 A C -2.297 175.407 177.584 0.200 0.000 1.082 274 A CA -0.498 51.653 52.037 0.190 0.000 0.685 274 A CB 2.110 21.211 19.000 0.169 0.000 1.284 274 A HN 0.559 nan 8.150 nan 0.000 0.408 275 Y N 0.470 120.717 120.300 -0.088 0.000 2.406 275 Y HA 0.706 5.256 4.550 0.000 0.000 0.340 275 Y C -0.738 174.903 175.900 -0.431 0.000 0.975 275 Y CA -0.393 57.493 58.100 -0.357 0.000 1.056 275 Y CB 2.262 40.521 38.460 -0.335 0.000 1.210 275 Y HN 0.667 nan 8.280 nan 0.000 0.448 276 T N 6.859 120.595 114.554 -1.364 0.000 2.921 276 T HA 0.445 4.795 4.350 0.000 0.000 0.297 276 T C -1.564 172.401 174.700 -1.226 0.000 1.013 276 T CA -0.950 60.424 62.100 -1.210 0.000 0.990 276 T CB 1.392 69.605 68.868 -1.093 0.000 1.023 276 T HN 0.577 nan 8.240 nan 0.000 0.447 277 K N 1.638 121.538 120.400 -0.834 0.000 2.535 277 K HA 0.612 4.932 4.320 0.000 0.000 0.250 277 K C -1.442 174.995 176.600 -0.271 0.000 0.948 277 K CA -0.533 55.446 56.287 -0.513 0.000 0.796 277 K CB 1.715 33.967 32.500 -0.414 0.000 1.216 277 K HN 0.569 nan 8.250 nan 0.000 0.432 278 S N 3.983 119.582 115.700 -0.169 0.000 2.647 278 S HA 0.434 4.904 4.470 0.000 0.000 0.300 278 S C -1.638 172.934 174.600 -0.047 0.000 1.129 278 S CA -0.861 57.284 58.200 -0.092 0.000 1.029 278 S CB 0.505 63.678 63.200 -0.045 0.000 1.007 278 S HN 0.603 nan 8.310 nan 0.000 0.484 279 K N 2.816 123.195 120.400 -0.036 0.000 2.292 279 K HA 0.826 5.146 4.320 0.000 0.000 0.257 279 K C -0.643 175.954 176.600 -0.006 0.000 0.940 279 K CA -0.952 55.328 56.287 -0.010 0.000 0.811 279 K CB 1.835 34.337 32.500 0.003 0.000 1.120 279 K HN 0.450 nan 8.250 nan 0.000 0.428 280 A N 3.543 126.366 122.820 0.004 0.000 2.301 280 A HA 0.386 4.707 4.320 0.000 0.000 0.298 280 A C -0.846 176.746 177.584 0.014 0.000 1.185 280 A CA -0.724 51.317 52.037 0.006 0.000 0.830 280 A CB 0.397 19.402 19.000 0.009 0.000 1.112 280 A HN 0.783 nan 8.150 nan 0.000 0.508 281 K N 1.587 121.996 120.400 0.015 0.000 2.203 281 K HA 0.466 4.786 4.320 0.000 0.000 0.251 281 K C -1.115 175.499 176.600 0.024 0.000 0.944 281 K CA -0.799 55.501 56.287 0.022 0.000 0.829 281 K CB 1.270 33.785 32.500 0.026 0.000 1.125 281 K HN 0.638 nan 8.250 nan 0.000 0.430 282 D N 0.456 120.870 120.400 0.025 0.000 2.697 282 D HA -0.138 4.502 4.640 0.000 0.000 0.238 282 D C -0.792 175.523 176.300 0.025 0.000 1.152 282 D CA 0.609 54.624 54.000 0.025 0.000 0.666 282 D CB -1.373 39.442 40.800 0.026 0.000 1.037 282 D HN 0.088 nan 8.370 nan 0.000 0.423 283 V N 1.694 121.623 119.914 0.025 0.000 2.455 283 V HA 0.031 4.151 4.120 0.000 0.000 0.273 283 V C 1.109 177.218 176.094 0.025 0.000 1.045 283 V CA -0.662 61.653 62.300 0.025 0.000 0.976 283 V CB 1.192 33.029 31.823 0.023 0.000 0.993 283 V HN 0.148 nan 8.190 nan 0.000 0.475 284 E N 4.723 124.938 120.200 0.025 0.000 2.491 284 E HA 0.144 4.494 4.350 0.000 0.000 0.250 284 E C 1.089 177.703 176.600 0.023 0.000 1.061 284 E CA 0.758 57.172 56.400 0.023 0.000 0.942 284 E CB -0.045 29.669 29.700 0.024 0.000 0.957 284 E HN 1.043 nan 8.360 nan 0.000 0.480 285 G N 2.837 111.650 108.800 0.022 0.000 2.238 285 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 285 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 285 G C 0.684 175.597 174.900 0.023 0.000 0.996 285 G CA 0.116 45.229 45.100 0.021 0.000 0.632 285 G HN 0.532 nan 8.290 nan 0.000 0.503 286 I N -0.425 120.160 120.570 0.026 0.000 4.046 286 I HA 0.518 4.688 4.170 0.000 0.000 0.285 286 I C 1.947 178.079 176.117 0.026 0.000 1.183 286 I CA 1.222 62.539 61.300 0.030 0.000 1.337 286 I CB 0.626 38.651 38.000 0.041 0.000 1.478 286 I HN 1.085 nan 8.210 nan 0.000 0.452 287 G N 1.198 110.012 108.800 0.025 0.000 2.554 287 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 287 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 287 G C -0.955 173.960 174.900 0.026 0.000 1.172 287 G CA -0.128 44.987 45.100 0.024 0.000 0.950 287 G HN 0.227 nan 8.290 nan 0.000 0.557 288 D N 0.704 121.119 120.400 0.026 0.000 2.249 288 D HA 0.589 5.229 4.640 0.000 0.000 0.246 288 D C -0.126 176.192 176.300 0.029 0.000 1.114 288 D CA 0.535 54.551 54.000 0.027 0.000 0.854 288 D CB 1.925 42.741 40.800 0.027 0.000 1.132 288 D HN 1.008 nan 8.370 nan 0.000 0.461 289 V N 2.005 121.937 119.914 0.029 0.000 2.817 289 V HA 0.230 4.350 4.120 0.000 0.000 0.303 289 V C -1.514 174.597 176.094 0.028 0.000 1.151 289 V CA -0.859 61.461 62.300 0.034 0.000 0.929 289 V CB 2.309 34.157 31.823 0.041 0.000 1.030 289 V HN 0.314 nan 8.190 nan 0.000 0.427 290 D N 4.579 124.997 120.400 0.030 0.000 2.382 290 D HA 0.381 5.021 4.640 0.000 0.000 0.245 290 D C 0.879 177.194 176.300 0.025 0.000 1.120 290 D CA 0.125 54.138 54.000 0.021 0.000 0.890 290 D CB 1.838 42.650 40.800 0.020 0.000 1.201 290 D HN 0.511 nan 8.370 nan 0.000 0.433 291 L N 0.822 122.057 121.223 0.019 0.000 2.269 291 L HA 0.191 4.531 4.340 0.000 0.000 0.200 291 L C 0.319 177.220 176.870 0.052 0.000 1.069 291 L CA 0.360 55.220 54.840 0.034 0.000 0.804 291 L CB 0.184 42.267 42.059 0.040 0.000 0.987 291 L HN 0.118 nan 8.230 nan 0.000 0.468 292 V N 0.343 120.276 119.914 0.031 0.000 2.638 292 V HA 0.481 4.601 4.120 0.000 0.000 0.306 292 V C -1.168 174.882 176.094 -0.073 0.000 1.052 292 V CA -0.603 61.723 62.300 0.045 0.000 0.885 292 V CB 1.851 33.705 31.823 0.052 0.000 0.999 292 V HN 0.242 nan 8.190 nan 0.000 0.424 293 N N 3.765 122.435 118.700 -0.049 0.000 2.812 293 N HA 0.414 5.155 4.740 0.000 0.000 0.262 293 N C -1.519 173.943 175.510 -0.081 0.000 1.241 293 N CA -0.370 52.586 53.050 -0.156 0.000 0.854 293 N CB 1.446 39.910 38.487 -0.038 0.000 1.506 293 N HN 0.733 nan 8.380 nan 0.000 0.576 294 Y N 0.640 120.781 120.300 -0.265 0.000 2.713 294 Y HA 0.732 5.282 4.550 0.000 0.000 0.335 294 Y C -1.926 173.789 175.900 -0.308 0.000 1.222 294 Y CA -1.360 56.601 58.100 -0.232 0.000 1.061 294 Y CB 0.753 38.999 38.460 -0.356 0.000 1.314 294 Y HN 0.040 nan 8.280 nan 0.000 0.453 295 F N 1.289 121.380 119.950 0.235 0.000 2.522 295 F HA 0.594 5.121 4.527 0.000 0.000 0.324 295 F C -0.102 175.792 175.800 0.157 0.000 1.077 295 F CA -0.690 57.427 58.000 0.195 0.000 0.944 295 F CB 2.101 41.160 39.000 0.098 0.000 1.175 295 F HN 0.582 nan 8.300 nan 0.000 0.468 296 E N 2.256 122.658 120.200 0.336 0.000 2.272 296 E HA 0.653 5.003 4.350 0.000 0.000 0.269 296 E C -1.983 174.721 176.600 0.175 0.000 0.877 296 E CA -0.492 56.006 56.400 0.165 0.000 0.755 296 E CB 2.452 32.265 29.700 0.188 0.000 1.192 296 E HN 0.443 nan 8.360 nan 0.000 0.422 297 V N 2.031 122.037 119.914 0.154 0.000 2.841 297 V HA 0.899 5.019 4.120 0.000 0.000 0.310 297 V C 0.189 176.410 176.094 0.212 0.000 1.090 297 V CA -0.086 62.333 62.300 0.198 0.000 0.930 297 V CB 1.904 33.874 31.823 0.244 0.000 1.014 297 V HN 0.837 nan 8.190 nan 0.000 0.425 298 G N 1.886 110.793 108.800 0.179 0.000 2.441 298 G HA2 0.863 4.824 3.960 0.000 0.000 0.294 298 G HA3 0.863 4.824 3.960 0.000 0.000 0.294 298 G C -1.609 173.376 174.900 0.143 0.000 1.393 298 G CA 0.120 45.322 45.100 0.169 0.000 0.796 298 G HN 1.416 nan 8.290 nan 0.000 0.494 299 A N -0.784 122.119 122.820 0.138 0.000 2.589 299 A HA 0.890 5.210 4.320 0.000 0.000 0.296 299 A C -0.580 177.071 177.584 0.111 0.000 1.062 299 A CA -0.327 51.785 52.037 0.125 0.000 0.686 299 A CB 1.665 20.752 19.000 0.145 0.000 1.282 299 A HN 1.179 nan 8.150 nan 0.000 0.404 300 T N 1.073 115.650 114.554 0.039 0.000 2.856 300 T HA 0.563 4.914 4.350 0.000 0.000 0.283 300 T C -1.411 173.205 174.700 -0.141 0.000 1.008 300 T CA -0.019 62.030 62.100 -0.084 0.000 0.997 300 T CB 0.972 69.650 68.868 -0.318 0.000 0.992 300 T HN 0.524 nan 8.240 nan 0.000 0.454 301 Y N 2.457 122.569 120.300 -0.314 0.000 2.328 301 Y HA 0.475 5.025 4.550 0.000 0.000 0.333 301 Y C -1.404 174.182 175.900 -0.522 0.000 0.958 301 Y CA -1.147 56.736 58.100 -0.361 0.000 1.167 301 Y CB 0.688 38.946 38.460 -0.337 0.000 1.151 301 Y HN 0.611 nan 8.280 nan 0.000 0.470 302 Y N 7.271 127.114 120.300 -0.761 0.000 2.535 302 Y HA 0.176 4.726 4.550 0.000 0.000 0.349 302 Y C 0.289 175.830 175.900 -0.598 0.000 0.992 302 Y CA -0.393 57.410 58.100 -0.495 0.000 1.248 302 Y CB 0.077 38.346 38.460 -0.319 0.000 1.124 302 Y HN 0.704 nan 8.280 nan 0.000 0.520 303 F N 1.095 121.037 119.950 -0.012 0.000 2.186 303 F HA -0.161 4.367 4.527 0.001 0.000 0.299 303 F C 0.890 176.729 175.800 0.066 0.000 1.090 303 F CA 1.004 59.057 58.000 0.088 0.000 1.307 303 F CB -0.115 38.994 39.000 0.181 0.000 1.019 303 F HN 0.545 nan 8.300 nan 0.000 0.489 304 N N -1.098 117.754 118.700 0.254 0.000 3.547 304 N HA 0.106 4.846 4.740 0.000 0.000 0.347 304 N C -0.249 175.328 175.510 0.112 0.000 1.533 304 N CA -0.678 52.455 53.050 0.139 0.000 0.848 304 N CB 0.090 38.657 38.487 0.133 0.000 2.112 304 N HN -0.208 nan 8.380 nan 0.000 0.527 305 K N -0.951 119.478 120.400 0.048 0.000 2.444 305 K HA 0.385 4.706 4.320 0.000 0.000 0.193 305 K C 0.046 176.659 176.600 0.021 0.000 1.024 305 K CA 0.801 57.094 56.287 0.009 0.000 1.077 305 K CB -0.487 31.988 32.500 -0.041 0.000 0.833 305 K HN 0.508 nan 8.250 nan 0.000 0.517 306 N N -0.878 117.847 118.700 0.041 0.000 2.332 306 N HA 0.181 4.921 4.740 0.000 0.000 0.190 306 N C -0.668 174.834 175.510 -0.014 0.000 1.117 306 N CA -0.112 52.900 53.050 -0.064 0.000 0.883 306 N CB 0.368 38.828 38.487 -0.045 0.000 1.089 306 N HN 0.052 nan 8.380 nan 0.000 0.480 307 M N 0.750 120.452 119.600 0.170 0.000 2.395 307 M HA 0.478 4.958 4.480 0.000 0.000 0.307 307 M C -1.390 175.155 176.300 0.409 0.000 1.091 307 M CA -0.566 54.894 55.300 0.267 0.000 0.919 307 M CB 1.822 34.564 32.600 0.237 0.000 1.662 307 M HN 0.064 nan 8.290 nan 0.000 0.440 308 S N 1.783 117.699 115.700 0.360 0.000 2.615 308 S HA 0.937 5.407 4.470 0.000 0.000 0.269 308 S C -1.211 173.531 174.600 0.237 0.000 1.161 308 S CA -0.694 57.665 58.200 0.266 0.000 0.817 308 S CB 1.964 65.156 63.200 -0.014 0.000 1.131 308 S HN 0.687 nan 8.310 nan 0.000 0.467 309 T N 1.617 116.246 114.554 0.125 0.000 2.883 309 T HA 0.814 5.165 4.350 0.000 0.000 0.301 309 T C -1.756 172.991 174.700 0.079 0.000 1.158 309 T CA -0.568 61.582 62.100 0.084 0.000 1.007 309 T CB 1.254 70.251 68.868 0.215 0.000 1.186 309 T HN 1.165 nan 8.240 nan 0.000 0.499 310 Y N -1.725 118.605 120.300 0.050 0.000 2.689 310 Y HA 0.816 5.366 4.550 0.000 0.000 0.333 310 Y C -2.012 173.936 175.900 0.080 0.000 1.208 310 Y CA -1.474 56.645 58.100 0.032 0.000 1.055 310 Y CB 0.566 39.019 38.460 -0.012 0.000 1.304 310 Y HN 0.442 nan 8.280 nan 0.000 0.455 311 V N 1.976 122.123 119.914 0.389 0.000 2.577 311 V HA 0.461 4.581 4.120 0.000 0.000 0.303 311 V C -1.515 174.766 176.094 0.313 0.000 1.042 311 V CA -0.467 62.028 62.300 0.324 0.000 0.872 311 V CB 1.677 33.621 31.823 0.202 0.000 0.998 311 V HN 0.811 nan 8.190 nan 0.000 0.423 312 D N 2.900 123.498 120.400 0.330 0.000 2.593 312 D HA 0.358 4.999 4.640 0.000 0.000 0.251 312 D C -1.715 174.813 176.300 0.380 0.000 1.140 312 D CA -0.263 53.900 54.000 0.271 0.000 0.855 312 D CB 1.673 42.547 40.800 0.123 0.000 1.267 312 D HN 0.437 nan 8.370 nan 0.000 0.532 313 Y N 5.285 125.672 120.300 0.144 0.000 2.328 313 Y HA 0.439 4.989 4.550 0.000 0.000 0.333 313 Y C -1.165 174.719 175.900 -0.026 0.000 0.958 313 Y CA -1.162 56.986 58.100 0.080 0.000 1.167 313 Y CB 0.670 39.179 38.460 0.081 0.000 1.151 313 Y HN 0.240 nan 8.280 nan 0.000 0.470 314 I N 8.498 128.762 120.570 -0.510 0.000 2.307 314 I HA 0.247 4.418 4.170 0.000 0.000 0.289 314 I C -0.163 175.477 176.117 -0.795 0.000 1.021 314 I CA -0.612 60.223 61.300 -0.775 0.000 1.224 314 I CB 0.966 38.234 38.000 -1.221 0.000 1.376 314 I HN 0.616 nan 8.210 nan 0.000 0.470 315 I N 5.847 126.053 120.570 -0.607 0.000 2.260 315 I HA 0.100 4.270 4.170 0.000 0.000 0.297 315 I C 0.672 176.735 176.117 -0.090 0.000 1.143 315 I CA -0.275 60.822 61.300 -0.338 0.000 1.271 315 I CB -0.254 37.656 38.000 -0.151 0.000 1.461 315 I HN 0.443 nan 8.210 nan 0.000 0.530 316 N N 5.398 124.023 118.700 -0.125 0.000 2.452 316 N HA 0.035 4.775 4.740 0.000 0.000 0.266 316 N C 0.739 176.289 175.510 0.067 0.000 1.175 316 N CA 0.182 53.217 53.050 -0.026 0.000 0.945 316 N CB 1.018 39.479 38.487 -0.044 0.000 1.063 316 N HN 0.424 nan 8.380 nan 0.000 0.472 317 Q N 2.568 122.434 119.800 0.110 0.000 2.384 317 Q HA 0.177 4.517 4.340 0.000 0.000 0.207 317 Q C 0.273 176.326 176.000 0.088 0.000 0.904 317 Q CA -0.156 55.719 55.803 0.121 0.000 0.933 317 Q CB 0.609 29.446 28.738 0.166 0.000 1.077 317 Q HN 0.584 nan 8.270 nan 0.000 0.522 318 I N 3.824 124.442 120.570 0.080 0.000 2.845 318 I HA -0.151 4.019 4.170 0.000 0.000 0.296 318 I C 0.363 176.522 176.117 0.069 0.000 1.216 318 I CA 0.334 61.677 61.300 0.072 0.000 1.438 318 I CB -0.219 37.827 38.000 0.076 0.000 1.342 318 I HN 0.178 nan 8.210 nan 0.000 0.577 319 D N 2.844 123.284 120.400 0.066 0.000 2.294 319 D HA 0.237 4.877 4.640 0.000 0.000 0.250 319 D C 0.993 177.334 176.300 0.069 0.000 1.058 319 D CA -0.635 53.403 54.000 0.064 0.000 0.950 319 D CB 0.641 41.477 40.800 0.059 0.000 1.158 319 D HN 0.477 nan 8.370 nan 0.000 0.453 320 S N 0.491 116.231 115.700 0.067 0.000 2.420 320 S HA -0.214 4.257 4.470 0.000 0.000 0.237 320 S C 0.830 175.487 174.600 0.096 0.000 1.023 320 S CA 0.955 59.200 58.200 0.075 0.000 0.991 320 S CB -0.344 62.893 63.200 0.063 0.000 0.792 320 S HN 0.569 nan 8.310 nan 0.000 0.488 321 D N 1.331 121.783 120.400 0.086 0.000 2.339 321 D HA 0.069 4.709 4.640 0.000 0.000 0.217 321 D C 0.347 176.721 176.300 0.122 0.000 1.050 321 D CA -0.097 53.958 54.000 0.091 0.000 0.856 321 D CB -0.567 40.263 40.800 0.049 0.000 0.922 321 D HN 0.377 nan 8.370 nan 0.000 0.518 322 N N 2.151 120.925 118.700 0.123 0.000 2.030 322 N HA -0.173 4.567 4.740 0.000 0.000 0.292 322 N C 0.922 176.553 175.510 0.202 0.000 1.315 322 N CA 0.239 53.363 53.050 0.124 0.000 0.810 322 N CB 0.746 39.289 38.487 0.094 0.000 1.048 322 N HN -0.232 nan 8.380 nan 0.000 0.492 323 K N 3.595 124.092 120.400 0.162 0.000 2.362 323 K HA -0.048 4.272 4.320 0.000 0.000 0.202 323 K C 1.336 178.114 176.600 0.297 0.000 1.045 323 K CA 1.009 57.416 56.287 0.199 0.000 0.936 323 K CB 0.059 32.621 32.500 0.104 0.000 0.747 323 K HN 0.601 nan 8.250 nan 0.000 0.467 324 L N -2.240 119.095 121.223 0.185 0.000 2.638 324 L HA 0.194 4.535 4.340 0.000 0.000 0.232 324 L C 1.022 177.808 176.870 -0.139 0.000 1.099 324 L CA 0.397 55.280 54.840 0.073 0.000 0.883 324 L CB 0.460 42.528 42.059 0.016 0.000 1.136 324 L HN 0.396 nan 8.230 nan 0.000 0.492 325 G N -0.036 108.668 108.800 -0.160 0.000 2.179 325 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 325 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 325 G C 0.268 175.056 174.900 -0.186 0.000 0.990 325 G CA -0.080 44.759 45.100 -0.436 0.000 0.646 325 G HN 0.017 nan 8.290 nan 0.000 0.517 326 V N 1.889 121.754 119.914 -0.081 0.000 2.557 326 V HA 0.421 4.541 4.120 0.000 0.000 0.301 326 V C 1.776 177.864 176.094 -0.010 0.000 1.026 326 V CA 0.494 62.771 62.300 -0.038 0.000 1.137 326 V CB 0.522 32.346 31.823 0.002 0.000 0.917 326 V HN 0.919 nan 8.190 nan 0.000 0.484 327 G N 3.931 112.722 108.800 -0.015 0.000 2.474 327 G HA2 0.226 4.187 3.960 0.000 0.000 0.233 327 G HA3 0.226 4.187 3.960 0.000 0.000 0.233 327 G C 0.900 175.827 174.900 0.044 0.000 1.278 327 G CA 0.253 45.359 45.100 0.008 0.000 0.861 327 G HN 1.089 nan 8.290 nan 0.000 0.567 328 S N -0.165 115.563 115.700 0.048 0.000 2.549 328 S HA 0.148 4.618 4.470 0.000 0.000 0.225 328 S C 0.273 174.905 174.600 0.053 0.000 1.039 328 S CA -0.260 57.974 58.200 0.057 0.000 0.942 328 S CB 0.444 63.679 63.200 0.058 0.000 0.881 328 S HN 0.502 nan 8.310 nan 0.000 0.503 329 D N 2.829 123.259 120.400 0.050 0.000 2.358 329 D HA 0.355 4.996 4.640 0.000 0.000 0.244 329 D C -0.512 175.809 176.300 0.035 0.000 1.163 329 D CA -0.004 54.026 54.000 0.050 0.000 0.945 329 D CB 0.429 41.264 40.800 0.058 0.000 1.152 329 D HN 0.154 nan 8.370 nan 0.000 0.451 330 D N -0.319 120.102 120.400 0.034 0.000 2.358 330 D HA 0.359 4.999 4.640 0.000 0.000 0.244 330 D C -0.200 176.119 176.300 0.030 0.000 1.163 330 D CA 0.319 54.315 54.000 -0.007 0.000 0.945 330 D CB 0.757 41.605 40.800 0.081 0.000 1.152 330 D HN 0.052 nan 8.370 nan 0.000 0.451 331 T N -0.121 114.409 114.554 -0.040 0.000 2.952 331 T HA 0.478 4.828 4.350 0.000 0.000 0.305 331 T C -0.907 173.889 174.700 0.159 0.000 1.064 331 T CA -0.671 61.444 62.100 0.026 0.000 1.008 331 T CB 1.495 70.277 68.868 -0.144 0.000 1.078 331 T HN 0.042 nan 8.240 nan 0.000 0.459 332 V N 1.809 121.921 119.914 0.330 0.000 2.444 332 V HA 0.846 4.966 4.120 0.000 0.000 0.294 332 V C 0.096 176.470 176.094 0.466 0.000 1.022 332 V CA -1.001 61.565 62.300 0.443 0.000 0.850 332 V CB 1.172 33.242 31.823 0.411 0.000 0.992 332 V HN 1.101 nan 8.190 nan 0.000 0.426 333 A N 4.354 127.440 122.820 0.443 0.000 2.312 333 A HA 0.928 5.248 4.320 0.000 0.000 0.328 333 A C -0.690 177.151 177.584 0.428 0.000 1.158 333 A CA -0.620 51.662 52.037 0.408 0.000 0.821 333 A CB 1.625 20.729 19.000 0.173 0.000 1.170 333 A HN 0.768 nan 8.150 nan 0.000 0.490 334 V N 1.099 121.244 119.914 0.386 0.000 2.577 334 V HA 0.779 4.899 4.120 0.000 0.000 0.303 334 V C 0.398 176.509 176.094 0.028 0.000 1.042 334 V CA 0.147 62.595 62.300 0.246 0.000 0.872 334 V CB 1.899 33.917 31.823 0.325 0.000 0.998 334 V HN 1.387 nan 8.190 nan 0.000 0.423 335 G N 3.311 111.880 108.800 -0.384 0.000 2.696 335 G HA2 0.772 4.732 3.960 0.000 0.000 0.295 335 G HA3 0.772 4.732 3.960 0.000 0.000 0.295 335 G C -1.908 172.690 174.900 -0.502 0.000 1.398 335 G CA -0.594 44.186 45.100 -0.533 0.000 0.920 335 G HN 0.761 nan 8.290 nan 0.000 0.492 336 I N 1.115 121.546 120.570 -0.233 0.000 2.466 336 I HA 0.687 4.857 4.170 0.000 0.000 0.289 336 I C -1.194 174.899 176.117 -0.040 0.000 1.026 336 I CA -0.952 60.292 61.300 -0.092 0.000 1.078 336 I CB 1.917 39.910 38.000 -0.012 0.000 1.249 336 I HN 0.254 nan 8.210 nan 0.000 0.429 337 V N 7.848 127.780 119.914 0.030 0.000 2.444 337 V HA 0.342 4.462 4.120 0.000 0.000 0.294 337 V C -1.099 175.082 176.094 0.145 0.000 1.022 337 V CA -0.643 61.701 62.300 0.073 0.000 0.850 337 V CB 1.431 33.315 31.823 0.102 0.000 0.992 337 V HN 0.626 nan 8.190 nan 0.000 0.426 338 Y N 5.393 125.724 120.300 0.051 0.000 2.352 338 Y HA 0.704 5.255 4.550 0.001 0.000 0.339 338 Y C -0.053 175.921 175.900 0.123 0.000 0.992 338 Y CA -0.362 57.790 58.100 0.086 0.000 1.100 338 Y CB 1.525 40.023 38.460 0.065 0.000 1.192 338 Y HN 0.757 nan 8.280 nan 0.000 0.458 339 Q N 5.973 125.383 119.800 -0.650 0.000 2.416 339 Q HA 0.641 4.981 4.340 0.000 0.000 0.281 339 Q C -1.912 173.870 176.000 -0.362 0.000 1.067 339 Q CA -0.908 54.690 55.803 -0.341 0.000 0.809 339 Q CB 2.933 31.584 28.738 -0.146 0.000 1.418 339 Q HN 0.668 nan 8.270 nan 0.000 0.411 340 F N 0.000 119.822 119.950 -0.213 0.000 2.286 340 F HA 0.000 4.527 4.527 0.000 0.000 0.279 340 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 340 F CB 0.000 39.011 39.000 0.017 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574