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 2zld_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGXGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR 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 0.000 177.703 177.584 0.198 0.000 1.274 1 A CA 0.000 52.165 52.037 0.214 0.000 0.836 1 A CB 0.000 19.231 19.000 0.385 0.000 0.831 2 E N 1.819 122.110 120.200 0.152 0.000 2.220 2 E HA 0.375 4.724 4.350 -0.003 0.000 0.272 2 E C 0.660 177.352 176.600 0.153 0.000 1.099 2 E CA 0.227 56.714 56.400 0.143 0.000 0.907 2 E CB 0.120 29.882 29.700 0.102 0.000 1.022 2 E HN 0.680 nan 8.360 nan 0.000 0.428 3 I N 2.171 122.851 120.570 0.183 0.000 4.154 3 I HA 0.359 4.527 4.170 -0.003 0.000 0.334 3 I C -0.732 175.526 176.117 0.235 0.000 1.371 3 I CA -0.577 60.834 61.300 0.186 0.000 1.110 3 I CB 0.469 38.585 38.000 0.193 0.000 1.085 3 I HN 0.348 nan 8.210 nan 0.000 0.398 4 Y N 1.654 121.993 120.300 0.064 0.000 2.390 4 Y HA 0.537 5.085 4.550 -0.003 0.000 0.324 4 Y C -1.645 174.284 175.900 0.048 0.000 1.151 4 Y CA -1.038 57.090 58.100 0.047 0.000 1.053 4 Y CB 1.406 39.887 38.460 0.035 0.000 1.277 4 Y HN 0.075 nan 8.280 nan 0.000 0.432 5 N N 5.402 123.849 118.700 -0.422 0.000 2.751 5 N HA 0.249 4.988 4.740 -0.003 0.000 0.234 5 N C -1.959 173.306 175.510 -0.409 0.000 1.403 5 N CA -0.303 52.577 53.050 -0.285 0.000 0.747 5 N CB 0.535 38.962 38.487 -0.100 0.000 1.326 5 N HN 0.508 nan 8.380 nan 0.000 0.532 6 K N 0.782 120.827 120.400 -0.591 0.000 2.469 6 K HA 0.316 4.635 4.320 -0.003 0.000 0.254 6 K C -0.864 175.671 176.600 -0.109 0.000 0.939 6 K CA -0.427 55.640 56.287 -0.366 0.000 0.812 6 K CB 1.498 33.708 32.500 -0.483 0.000 1.301 6 K HN 0.286 nan 8.250 nan 0.000 0.433 7 D N 1.256 121.633 120.400 -0.039 0.000 2.735 7 D HA -0.179 4.459 4.640 -0.003 0.000 0.235 7 D C 0.559 176.889 176.300 0.049 0.000 1.175 7 D CA 1.645 55.658 54.000 0.022 0.000 0.683 7 D CB -1.033 39.797 40.800 0.050 0.000 1.008 7 D HN 0.997 nan 8.370 nan 0.000 0.416 8 G N 0.536 109.358 108.800 0.037 0.000 2.305 8 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.287 8 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.287 8 G C 0.039 174.991 174.900 0.087 0.000 1.036 8 G CA 0.548 45.682 45.100 0.057 0.000 0.887 8 G HN 0.704 nan 8.290 nan 0.000 0.505 9 N N -0.349 118.415 118.700 0.106 0.000 2.542 9 N HA 0.459 5.197 4.740 -0.003 0.000 0.288 9 N C -0.591 175.040 175.510 0.202 0.000 1.115 9 N CA -0.675 52.477 53.050 0.169 0.000 0.924 9 N CB 0.961 39.582 38.487 0.223 0.000 1.526 9 N HN 0.553 nan 8.380 nan 0.000 0.515 10 K N 1.401 121.909 120.400 0.179 0.000 2.221 10 K HA 0.736 5.055 4.320 -0.003 0.000 0.258 10 K C -1.220 175.516 176.600 0.225 0.000 0.944 10 K CA -0.773 55.629 56.287 0.191 0.000 0.823 10 K CB 1.752 34.321 32.500 0.114 0.000 1.113 10 K HN 0.090 nan 8.250 nan 0.000 0.431 11 V N 1.888 121.964 119.914 0.270 0.000 2.628 11 V HA 0.306 4.425 4.120 -0.003 0.000 0.306 11 V C -0.802 175.421 176.094 0.215 0.000 1.045 11 V CA -0.702 61.730 62.300 0.220 0.000 0.905 11 V CB 1.693 33.606 31.823 0.149 0.000 0.997 11 V HN 0.944 nan 8.190 nan 0.000 0.436 12 D N 3.606 124.142 120.400 0.228 0.000 2.440 12 D HA 0.306 4.944 4.640 -0.003 0.000 0.252 12 D C -1.261 175.202 176.300 0.271 0.000 1.180 12 D CA -0.406 53.732 54.000 0.231 0.000 0.894 12 D CB 1.974 42.899 40.800 0.209 0.000 1.111 12 D HN 0.425 nan 8.370 nan 0.000 0.544 13 L N 6.292 127.652 121.223 0.228 0.000 2.260 13 L HA 0.339 4.677 4.340 -0.003 0.000 0.289 13 L C -1.239 175.660 176.870 0.048 0.000 1.057 13 L CA -0.249 54.697 54.840 0.176 0.000 0.811 13 L CB 0.209 42.406 42.059 0.230 0.000 1.184 13 L HN 0.266 nan 8.230 nan 0.000 0.429 14 Y N 3.141 123.321 120.300 -0.200 0.000 2.602 14 Y HA 1.023 5.571 4.550 -0.003 0.000 0.342 14 Y C -0.084 175.395 175.900 -0.701 0.000 1.029 14 Y CA -0.836 56.837 58.100 -0.712 0.000 1.080 14 Y CB 1.589 39.816 38.460 -0.389 0.000 1.284 14 Y HN 0.731 nan 8.280 nan 0.000 0.485 15 G N 0.951 109.286 108.800 -0.774 0.000 2.451 15 G HA2 0.546 4.504 3.960 -0.003 0.000 0.292 15 G HA3 0.546 4.504 3.960 -0.003 0.000 0.292 15 G C -2.357 172.604 174.900 0.102 0.000 1.427 15 G CA -1.306 43.725 45.100 -0.116 0.000 0.792 15 G HN 0.996 nan 8.290 nan 0.000 0.498 16 K N -1.264 119.270 120.400 0.225 0.000 2.523 16 K HA 0.792 5.110 4.320 -0.003 0.000 0.257 16 K C -0.932 175.770 176.600 0.170 0.000 0.932 16 K CA -0.900 55.516 56.287 0.216 0.000 0.812 16 K CB 2.481 35.047 32.500 0.111 0.000 1.326 16 K HN 1.214 nan 8.250 nan 0.000 0.433 17 A N 2.323 125.250 122.820 0.177 0.000 2.271 17 A HA 0.556 4.875 4.320 -0.003 0.000 0.317 17 A C -0.825 176.738 177.584 -0.034 0.000 1.245 17 A CA -0.760 51.315 52.037 0.064 0.000 0.857 17 A CB 0.935 20.001 19.000 0.110 0.000 1.175 17 A HN 0.421 nan 8.150 nan 0.000 0.512 18 V N 2.983 122.750 119.914 -0.244 0.000 2.326 18 V HA 0.519 4.637 4.120 -0.003 0.000 0.281 18 V C 0.877 176.851 176.094 -0.200 0.000 1.015 18 V CA -0.317 61.810 62.300 -0.290 0.000 0.823 18 V CB 1.417 32.846 31.823 -0.658 0.000 1.009 18 V HN 1.061 nan 8.190 nan 0.000 0.436 19 G N 4.652 113.400 108.800 -0.086 0.000 2.351 19 G HA2 0.529 4.487 3.960 -0.003 0.000 0.287 19 G HA3 0.529 4.487 3.960 -0.003 0.000 0.287 19 G C -1.028 173.844 174.900 -0.045 0.000 1.159 19 G CA -0.086 44.984 45.100 -0.049 0.000 0.929 19 G HN 0.582 nan 8.290 nan 0.000 0.435 20 L N 2.426 123.642 121.223 -0.012 0.000 2.516 20 L HA 0.554 4.892 4.340 -0.003 0.000 0.267 20 L C -1.109 175.782 176.870 0.034 0.000 0.957 20 L CA -0.844 54.012 54.840 0.026 0.000 0.860 20 L CB 2.010 44.120 42.059 0.084 0.000 1.265 20 L HN 0.670 nan 8.230 nan 0.000 0.403 21 H N 3.229 122.283 119.070 -0.027 0.000 2.569 21 H HA 0.667 5.221 4.556 -0.003 0.000 0.357 21 H C -1.563 173.779 175.328 0.022 0.000 1.153 21 H CA -0.314 55.650 56.048 -0.140 0.000 1.193 21 H CB 1.323 30.900 29.762 -0.309 0.000 1.602 21 H HN 0.487 nan 8.280 nan 0.000 0.523 22 Y N 3.742 123.695 120.300 -0.578 0.000 2.352 22 Y HA 0.292 4.840 4.550 -0.003 0.000 0.339 22 Y C -0.938 174.739 175.900 -0.371 0.000 0.992 22 Y CA -1.239 56.707 58.100 -0.258 0.000 1.100 22 Y CB 0.615 39.010 38.460 -0.110 0.000 1.192 22 Y HN 0.517 nan 8.280 nan 0.000 0.458 23 F N 1.673 121.807 119.950 0.308 0.000 2.426 23 F HA 0.625 5.150 4.527 -0.003 0.000 0.348 23 F C 0.127 176.029 175.800 0.169 0.000 1.124 23 F CA -0.308 57.835 58.000 0.240 0.000 1.008 23 F CB 1.616 40.736 39.000 0.200 0.000 1.139 23 F HN 0.231 nan 8.300 nan 0.000 0.452 24 S N 1.672 117.550 115.700 0.296 0.000 2.533 24 S HA 0.338 4.806 4.470 -0.003 0.000 0.271 24 S C -1.155 173.545 174.600 0.166 0.000 1.143 24 S CA -1.372 56.950 58.200 0.203 0.000 0.891 24 S CB 1.974 65.267 63.200 0.156 0.000 1.105 24 S HN 0.573 nan 8.310 nan 0.000 0.468 25 K N 0.979 121.460 120.400 0.134 0.000 2.349 25 K HA 0.659 4.977 4.320 -0.003 0.000 0.288 25 K C 0.399 177.049 176.600 0.084 0.000 1.058 25 K CA -0.270 56.080 56.287 0.104 0.000 0.953 25 K CB 0.168 32.721 32.500 0.087 0.000 0.997 25 K HN 0.883 nan 8.250 nan 0.000 0.477 29 E N 0.296 120.508 120.200 0.021 0.000 2.169 29 E HA -0.188 4.161 4.350 -0.003 0.000 0.202 29 E C 0.754 177.353 176.600 -0.002 0.000 1.016 29 E CA 1.223 57.625 56.400 0.003 0.000 0.817 29 E CB -0.040 29.659 29.700 -0.001 0.000 0.736 29 E HN 0.408 nan 8.360 nan 0.000 0.462 30 N N -0.109 118.598 118.700 0.012 0.000 2.610 30 N HA 0.037 4.775 4.740 -0.003 0.000 0.307 30 N C -1.279 174.254 175.510 0.037 0.000 1.813 30 N CA -0.025 53.032 53.050 0.012 0.000 0.901 30 N CB 0.677 39.165 38.487 0.002 0.000 1.354 30 N HN 0.036 nan 8.380 nan 0.000 0.491 31 S N -0.901 114.826 115.700 0.046 0.000 2.745 31 S HA 0.256 4.724 4.470 -0.003 0.000 0.306 31 S C 0.796 175.442 174.600 0.076 0.000 1.137 31 S CA -0.630 57.613 58.200 0.071 0.000 0.900 31 S CB 1.179 64.428 63.200 0.081 0.000 1.176 31 S HN 0.211 nan 8.310 nan 0.000 0.520 32 Y N 1.133 121.399 120.300 -0.057 0.000 2.109 32 Y HA 0.196 4.744 4.550 -0.003 0.000 0.285 32 Y C 2.114 177.966 175.900 -0.080 0.000 1.131 32 Y CA 2.278 60.310 58.100 -0.113 0.000 1.121 32 Y CB -0.954 37.349 38.460 -0.262 0.000 0.987 32 Y HN 0.776 nan 8.280 nan 0.000 0.495 33 G N -1.165 107.496 108.800 -0.231 0.000 2.762 33 G HA2 0.414 4.372 3.960 -0.003 0.000 0.209 33 G HA3 0.414 4.372 3.960 -0.003 0.000 0.209 33 G C 0.465 175.500 174.900 0.225 0.000 1.134 33 G CA 0.412 45.452 45.100 -0.100 0.000 0.781 33 G HN 0.943 nan 8.290 nan 0.000 0.528 34 G N -0.472 108.422 108.800 0.158 0.000 2.592 34 G HA2 -0.112 3.847 3.960 -0.003 0.000 0.684 34 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.684 34 G C -1.082 173.936 174.900 0.197 0.000 1.291 34 G CA -0.155 45.036 45.100 0.152 0.000 0.891 34 G HN 0.632 nan 8.290 nan 0.000 0.544 35 N N 0.215 118.964 118.700 0.081 0.000 2.249 35 N HA 0.664 5.402 4.740 -0.003 0.000 0.296 35 N C 0.231 175.667 175.510 -0.124 0.000 1.051 35 N CA 0.763 53.826 53.050 0.021 0.000 0.815 35 N CB 1.921 40.446 38.487 0.062 0.000 1.487 35 N HN 2.411 nan 8.380 nan 0.000 0.475 36 G N 2.033 110.615 108.800 -0.363 0.000 2.318 36 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.367 36 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.367 36 G C -1.574 172.842 174.900 -0.807 0.000 1.260 36 G CA -0.817 44.001 45.100 -0.471 0.000 1.055 36 G HN 0.638 nan 8.290 nan 0.000 0.484 37 D N 0.207 120.370 120.400 -0.394 0.000 2.390 37 D HA 0.587 5.226 4.640 -0.003 0.000 0.249 37 D C 1.217 177.341 176.300 -0.294 0.000 1.144 37 D CA 0.020 53.864 54.000 -0.259 0.000 0.880 37 D CB 0.505 41.268 40.800 -0.061 0.000 1.182 37 D HN 0.293 nan 8.370 nan 0.000 0.451 38 M N 2.144 121.565 119.600 -0.299 0.000 2.625 38 M HA 0.095 4.574 4.480 -0.003 0.000 0.396 38 M C -0.115 176.146 176.300 -0.065 0.000 1.174 38 M CA -0.307 54.805 55.300 -0.313 0.000 0.898 38 M CB -0.216 31.929 32.600 -0.757 0.000 1.450 38 M HN 0.223 nan 8.290 nan 0.000 0.522 39 T N 2.733 117.273 114.554 -0.024 0.000 2.933 39 T HA 0.155 4.503 4.350 -0.003 0.000 0.306 39 T C -0.407 174.371 174.700 0.130 0.000 1.045 39 T CA 0.825 62.939 62.100 0.024 0.000 1.143 39 T CB -0.048 68.821 68.868 0.001 0.000 1.003 39 T HN 0.421 nan 8.240 nan 0.000 0.540 40 Y N -0.258 120.053 120.300 0.019 0.000 2.655 40 Y HA 0.771 5.319 4.550 -0.003 0.000 0.336 40 Y C -0.921 175.039 175.900 0.100 0.000 1.154 40 Y CA -1.829 56.301 58.100 0.051 0.000 1.055 40 Y CB 0.924 39.396 38.460 0.020 0.000 1.295 40 Y HN 0.711 nan 8.280 nan 0.000 0.465 41 A N 2.257 125.247 122.820 0.283 0.000 2.413 41 A HA 0.931 5.249 4.320 -0.003 0.000 0.307 41 A C -1.174 176.661 177.584 0.419 0.000 1.087 41 A CA -1.164 51.021 52.037 0.245 0.000 0.750 41 A CB 1.696 20.829 19.000 0.221 0.000 1.296 41 A HN 0.676 nan 8.150 nan 0.000 0.423 42 R N 0.094 120.792 120.500 0.331 0.000 2.750 42 R HA 0.750 5.088 4.340 -0.003 0.000 0.281 42 R C -1.921 174.521 176.300 0.236 0.000 0.972 42 R CA -0.728 55.538 56.100 0.275 0.000 0.912 42 R CB 1.775 32.211 30.300 0.227 0.000 1.187 42 R HN 0.660 nan 8.270 nan 0.000 0.464 43 L N -0.191 121.102 121.223 0.116 0.000 2.482 43 L HA 0.799 5.138 4.340 -0.003 0.000 0.263 43 L C -0.900 175.711 176.870 -0.433 0.000 0.957 43 L CA -0.044 54.795 54.840 -0.000 0.000 0.836 43 L CB 2.464 44.726 42.059 0.338 0.000 1.324 43 L HN 0.780 nan 8.230 nan 0.000 0.406 44 G N 2.425 110.798 108.800 -0.712 0.000 2.576 44 G HA2 0.590 4.548 3.960 -0.003 0.000 0.290 44 G HA3 0.590 4.548 3.960 -0.003 0.000 0.290 44 G C -2.031 172.449 174.900 -0.700 0.000 1.442 44 G CA -0.398 44.152 45.100 -0.917 0.000 0.792 44 G HN 0.784 nan 8.290 nan 0.000 0.491 45 F N -0.854 118.974 119.950 -0.202 0.000 2.551 45 F HA 0.843 5.368 4.527 -0.003 0.000 0.316 45 F C -0.485 175.403 175.800 0.148 0.000 1.089 45 F CA -1.415 56.582 58.000 -0.005 0.000 0.915 45 F CB 2.143 41.196 39.000 0.088 0.000 1.186 45 F HN 0.252 nan 8.300 nan 0.000 0.456 46 K N 2.386 123.018 120.400 0.388 0.000 2.307 46 K HA 0.636 4.954 4.320 -0.003 0.000 0.263 46 K C -0.386 176.400 176.600 0.311 0.000 0.973 46 K CA -0.865 55.587 56.287 0.275 0.000 0.846 46 K CB 2.025 34.651 32.500 0.209 0.000 1.100 46 K HN 1.040 nan 8.250 nan 0.000 0.438 47 G N 2.041 111.028 108.800 0.312 0.000 2.461 47 G HA2 0.380 4.338 3.960 -0.003 0.000 0.323 47 G HA3 0.380 4.338 3.960 -0.003 0.000 0.323 47 G C -1.274 173.766 174.900 0.233 0.000 1.229 47 G CA -0.274 44.984 45.100 0.263 0.000 0.941 47 G HN 0.574 nan 8.290 nan 0.000 0.477 48 E N 0.583 120.903 120.200 0.201 0.000 2.274 48 E HA 0.468 4.816 4.350 -0.003 0.000 0.269 48 E C -1.442 175.258 176.600 0.166 0.000 0.891 48 E CA -0.552 55.968 56.400 0.199 0.000 0.784 48 E CB 2.210 32.011 29.700 0.168 0.000 1.225 48 E HN 0.403 nan 8.360 nan 0.000 0.412 49 T N 2.963 117.614 114.554 0.162 0.000 2.841 49 T HA 0.234 4.582 4.350 -0.003 0.000 0.283 49 T C -0.923 173.850 174.700 0.123 0.000 1.000 49 T CA -0.483 61.695 62.100 0.131 0.000 0.977 49 T CB 1.504 70.440 68.868 0.113 0.000 0.979 49 T HN 0.484 nan 8.240 nan 0.000 0.446 50 Q N 5.016 124.878 119.800 0.103 0.000 2.571 50 Q HA 0.336 4.675 4.340 -0.003 0.000 0.222 50 Q C 0.973 177.025 176.000 0.087 0.000 1.167 50 Q CA -0.273 55.587 55.803 0.095 0.000 0.966 50 Q CB 0.064 28.849 28.738 0.078 0.000 1.274 50 Q HN 0.795 nan 8.270 nan 0.000 0.552 51 I N 2.073 122.699 120.570 0.094 0.000 2.127 51 I HA -0.276 3.892 4.170 -0.003 0.000 0.241 51 I C 0.938 177.102 176.117 0.078 0.000 1.075 51 I CA 1.177 62.526 61.300 0.082 0.000 1.334 51 I CB -0.228 37.822 38.000 0.083 0.000 1.040 51 I HN 0.642 nan 8.210 nan 0.000 0.405 52 N N -2.578 116.178 118.700 0.093 0.000 3.344 52 N HA 0.087 4.825 4.740 -0.003 0.000 0.296 52 N C 0.385 175.948 175.510 0.088 0.000 1.571 52 N CA -0.122 52.980 53.050 0.087 0.000 0.844 52 N CB 0.839 39.383 38.487 0.094 0.000 1.718 52 N HN -0.222 nan 8.380 nan 0.000 0.589 53 S N -1.322 114.424 115.700 0.076 0.000 2.387 53 S HA -0.133 4.336 4.470 -0.003 0.000 0.230 53 S C 0.256 174.889 174.600 0.054 0.000 1.035 53 S CA 1.960 60.195 58.200 0.059 0.000 1.014 53 S CB -0.594 62.634 63.200 0.047 0.000 0.836 53 S HN 0.598 nan 8.310 nan 0.000 0.466 54 D N -0.600 119.846 120.400 0.077 0.000 2.423 54 D HA 0.250 4.889 4.640 -0.003 0.000 0.212 54 D C -0.091 176.289 176.300 0.133 0.000 1.060 54 D CA -0.060 53.953 54.000 0.021 0.000 0.872 54 D CB 0.069 40.803 40.800 -0.109 0.000 1.012 54 D HN 0.294 nan 8.370 nan 0.000 0.503 55 L N 0.795 122.166 121.223 0.247 0.000 2.309 55 L HA 0.508 4.847 4.340 -0.003 0.000 0.282 55 L C -0.654 176.331 176.870 0.193 0.000 1.036 55 L CA 0.179 55.199 54.840 0.299 0.000 0.806 55 L CB 1.869 44.086 42.059 0.263 0.000 1.220 55 L HN -0.258 nan 8.230 nan 0.000 0.429 56 T N 3.569 118.243 114.554 0.200 0.000 2.971 56 T HA 0.693 5.041 4.350 -0.003 0.000 0.304 56 T C -0.318 174.494 174.700 0.187 0.000 1.038 56 T CA -0.424 61.788 62.100 0.187 0.000 1.007 56 T CB 1.575 70.564 68.868 0.201 0.000 1.055 56 T HN 0.865 nan 8.240 nan 0.000 0.451 57 G N 1.752 110.644 108.800 0.154 0.000 2.389 57 G HA2 0.727 4.685 3.960 -0.003 0.000 0.328 57 G HA3 0.727 4.685 3.960 -0.003 0.000 0.328 57 G C -1.509 173.504 174.900 0.189 0.000 1.133 57 G CA -0.686 44.465 45.100 0.086 0.000 0.891 57 G HN 0.722 nan 8.290 nan 0.000 0.485 58 Y N -1.257 119.125 120.300 0.136 0.000 2.581 58 Y HA 0.794 5.342 4.550 -0.003 0.000 0.337 58 Y C -0.151 175.820 175.900 0.118 0.000 1.108 58 Y CA -1.531 56.649 58.100 0.133 0.000 1.033 58 Y CB 1.307 39.857 38.460 0.150 0.000 1.318 58 Y HN 0.905 nan 8.280 nan 0.000 0.459 59 G N 1.349 110.315 108.800 0.277 0.000 2.696 59 G HA2 0.565 4.523 3.960 -0.003 0.000 0.295 59 G HA3 0.565 4.523 3.960 -0.003 0.000 0.295 59 G C -2.391 172.455 174.900 -0.090 0.000 1.398 59 G CA -0.988 44.163 45.100 0.085 0.000 0.920 59 G HN 0.819 nan 8.290 nan 0.000 0.492 60 Q N -0.208 119.264 119.800 -0.545 0.000 2.309 60 Q HA 0.504 4.842 4.340 -0.003 0.000 0.273 60 Q C -2.250 173.354 176.000 -0.660 0.000 1.040 60 Q CA -0.899 54.507 55.803 -0.661 0.000 0.834 60 Q CB 2.962 31.234 28.738 -0.778 0.000 1.345 60 Q HN 0.645 nan 8.270 nan 0.000 0.414 61 W N 3.276 123.978 121.300 -0.997 0.000 2.998 61 W HA 0.550 5.208 4.660 -0.003 0.000 0.335 61 W C -1.797 174.415 176.519 -0.512 0.000 1.110 61 W CA -0.347 56.547 57.345 -0.751 0.000 1.230 61 W CB 1.593 30.529 29.460 -0.873 0.000 1.405 61 W HN 0.638 nan 8.180 nan 0.000 0.493 62 E N 4.914 124.398 120.200 -1.193 0.000 2.278 62 E HA 0.286 4.635 4.350 -0.003 0.000 0.272 62 E C -2.244 173.664 176.600 -1.153 0.000 0.890 62 E CA -0.790 54.990 56.400 -1.034 0.000 0.770 62 E CB 1.776 31.232 29.700 -0.407 0.000 1.212 62 E HN 0.510 nan 8.360 nan 0.000 0.415 63 Y N 3.118 122.661 120.300 -1.262 0.000 2.468 63 Y HA 0.440 4.988 4.550 -0.003 0.000 0.342 63 Y C -0.813 174.718 175.900 -0.615 0.000 1.021 63 Y CA -0.850 56.716 58.100 -0.889 0.000 1.079 63 Y CB 1.690 39.648 38.460 -0.837 0.000 1.226 63 Y HN 0.577 nan 8.280 nan 0.000 0.460 64 N N 3.637 121.820 118.700 -0.862 0.000 2.446 64 N HA 0.364 5.103 4.740 -0.003 0.000 0.265 64 N C -2.101 173.128 175.510 -0.468 0.000 0.975 64 N CA -0.281 52.477 53.050 -0.488 0.000 0.928 64 N CB 0.396 38.627 38.487 -0.426 0.000 1.160 64 N HN 0.357 nan 8.380 nan 0.000 0.495 65 F N 1.578 121.619 119.950 0.152 0.000 2.427 65 F HA 0.382 4.907 4.527 -0.003 0.000 0.346 65 F C 0.507 176.393 175.800 0.144 0.000 1.120 65 F CA -0.827 57.287 58.000 0.190 0.000 1.033 65 F CB 1.431 40.560 39.000 0.215 0.000 1.126 65 F HN 0.199 nan 8.300 nan 0.000 0.462 66 Q N 1.829 121.781 119.800 0.253 0.000 2.286 66 Q HA 0.253 4.592 4.340 -0.003 0.000 0.257 66 Q C 0.908 177.009 176.000 0.168 0.000 0.941 66 Q CA -0.001 55.909 55.803 0.177 0.000 0.912 66 Q CB 1.598 30.382 28.738 0.077 0.000 1.192 66 Q HN 0.978 nan 8.270 nan 0.000 0.410 67 G N 2.122 111.007 108.800 0.141 0.000 3.284 67 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.236 67 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.236 67 G C 0.495 175.422 174.900 0.044 0.000 1.158 67 G CA -0.207 44.943 45.100 0.084 0.000 0.774 67 G HN 0.596 nan 8.290 nan 0.000 0.545 68 N N -0.122 118.598 118.700 0.034 0.000 2.235 68 N HA 0.085 4.824 4.740 -0.003 0.000 0.231 68 N C -0.377 175.131 175.510 -0.002 0.000 1.177 68 N CA -0.536 52.513 53.050 -0.001 0.000 0.874 68 N CB 0.064 38.526 38.487 -0.041 0.000 1.097 68 N HN -0.032 nan 8.380 nan 0.000 0.518 69 N N 0.402 119.113 118.700 0.017 0.000 2.485 69 N HA 0.232 4.971 4.740 -0.003 0.000 0.280 69 N C 0.197 175.717 175.510 0.017 0.000 1.205 69 N CA -0.349 52.711 53.050 0.016 0.000 0.959 69 N CB 1.491 39.996 38.487 0.030 0.000 1.206 69 N HN 0.306 nan 8.380 nan 0.000 0.545 70 S N -0.855 114.853 115.700 0.014 0.000 2.686 70 S HA 0.243 4.711 4.470 -0.003 0.000 0.270 70 S C 0.585 175.196 174.600 0.017 0.000 1.194 70 S CA -0.357 57.850 58.200 0.013 0.000 0.990 70 S CB 0.893 64.098 63.200 0.008 0.000 1.029 70 S HN 0.518 nan 8.310 nan 0.000 0.560 71 E N -0.131 120.077 120.200 0.013 0.000 2.479 71 E HA 0.186 4.535 4.350 -0.003 0.000 0.193 71 E C 1.204 177.812 176.600 0.013 0.000 1.049 71 E CA 0.096 56.504 56.400 0.014 0.000 0.870 71 E CB -0.031 29.673 29.700 0.007 0.000 0.944 71 E HN 0.725 nan 8.360 nan 0.000 0.492 72 G N 0.759 109.566 108.800 0.012 0.000 2.873 72 G HA2 0.177 4.135 3.960 -0.003 0.000 0.170 72 G HA3 0.177 4.135 3.960 -0.003 0.000 0.170 72 G C 1.132 176.039 174.900 0.013 0.000 1.608 72 G CA 0.296 45.402 45.100 0.010 0.000 1.084 72 G HN 0.185 nan 8.290 nan 0.000 0.563 73 A N 0.225 123.051 122.820 0.010 0.000 1.972 73 A HA -0.022 4.296 4.320 -0.003 0.000 0.219 73 A C 1.764 179.356 177.584 0.014 0.000 1.169 73 A CA 2.159 54.202 52.037 0.011 0.000 0.635 73 A CB -0.453 18.552 19.000 0.007 0.000 0.810 73 A HN 0.603 nan 8.150 nan 0.000 0.446 74 D N -0.351 120.057 120.400 0.013 0.000 2.336 74 D HA 0.320 4.959 4.640 -0.003 0.000 0.228 74 D C 1.264 177.578 176.300 0.023 0.000 1.120 74 D CA 0.659 54.667 54.000 0.013 0.000 0.839 74 D CB -0.014 40.790 40.800 0.006 0.000 0.932 74 D HN 0.332 nan 8.370 nan 0.000 0.509 75 A N 0.387 123.226 122.820 0.032 0.000 2.070 75 A HA -0.183 4.136 4.320 -0.003 0.000 0.220 75 A C 2.065 179.692 177.584 0.071 0.000 1.159 75 A CA 1.071 53.137 52.037 0.048 0.000 0.656 75 A CB -0.141 18.887 19.000 0.047 0.000 0.800 75 A HN 0.103 nan 8.150 nan 0.000 0.453 76 Q N -0.836 119.001 119.800 0.063 0.000 2.384 76 Q HA 0.115 4.453 4.340 -0.003 0.000 0.207 76 Q C 0.174 176.202 176.000 0.046 0.000 0.904 76 Q CA 0.270 56.120 55.803 0.078 0.000 0.933 76 Q CB 0.057 28.841 28.738 0.076 0.000 1.077 76 Q HN 0.465 nan 8.270 nan 0.000 0.522 77 T N 0.627 115.195 114.554 0.023 0.000 2.800 77 T HA 0.228 4.576 4.350 -0.003 0.000 0.283 77 T C 1.135 175.825 174.700 -0.016 0.000 0.999 77 T CA 1.150 63.248 62.100 -0.003 0.000 1.176 77 T CB 0.063 68.925 68.868 -0.009 0.000 0.973 77 T HN 0.588 nan 8.240 nan 0.000 0.519 78 G N 3.639 112.411 108.800 -0.047 0.000 2.179 78 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.260 78 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.260 78 G C 0.101 174.929 174.900 -0.120 0.000 0.977 78 G CA -0.467 44.582 45.100 -0.085 0.000 0.641 78 G HN 0.669 nan 8.290 nan 0.000 0.533 79 N N 1.544 120.195 118.700 -0.082 0.000 2.514 79 N HA 0.577 5.315 4.740 -0.003 0.000 0.277 79 N C 0.235 175.552 175.510 -0.322 0.000 1.126 79 N CA 0.497 53.456 53.050 -0.151 0.000 0.978 79 N CB 1.219 39.766 38.487 0.101 0.000 1.106 79 N HN 0.838 nan 8.380 nan 0.000 0.461 80 K N -1.098 118.816 120.400 -0.808 0.000 2.625 80 K HA 0.286 4.604 4.320 -0.003 0.000 0.284 80 K C -1.395 174.502 176.600 -1.171 0.000 0.984 80 K CA -0.739 55.097 56.287 -0.751 0.000 0.865 80 K CB 0.333 32.585 32.500 -0.413 0.000 1.468 80 K HN 0.185 nan 8.250 nan 0.000 0.407 81 T N 2.163 116.369 114.554 -0.581 0.000 2.814 81 T HA 0.203 4.551 4.350 -0.003 0.000 0.297 81 T C 1.010 175.495 174.700 -0.359 0.000 0.956 81 T CA -0.243 61.654 62.100 -0.338 0.000 1.123 81 T CB 0.893 69.801 68.868 0.066 0.000 0.902 81 T HN 0.487 nan 8.240 nan 0.000 0.528 82 R N 2.031 122.281 120.500 -0.416 0.000 2.074 82 R HA 0.315 4.654 4.340 -0.003 0.000 0.218 82 R C 0.146 176.257 176.300 -0.314 0.000 1.137 82 R CA 0.630 56.512 56.100 -0.364 0.000 0.998 82 R CB 0.172 30.255 30.300 -0.361 0.000 0.895 82 R HN 0.451 nan 8.270 nan 0.000 0.442 83 L N -0.505 120.548 121.223 -0.284 0.000 2.401 83 L HA 0.694 5.033 4.340 -0.003 0.000 0.266 83 L C -1.193 175.628 176.870 -0.082 0.000 0.991 83 L CA -1.052 53.702 54.840 -0.142 0.000 0.818 83 L CB 2.387 44.411 42.059 -0.059 0.000 1.321 83 L HN 0.012 nan 8.230 nan 0.000 0.413 84 A N 3.409 126.258 122.820 0.049 0.000 2.686 84 A HA 0.664 4.982 4.320 -0.003 0.000 0.299 84 A C -1.226 176.420 177.584 0.103 0.000 1.151 84 A CA -0.340 51.737 52.037 0.066 0.000 0.851 84 A CB 0.308 19.413 19.000 0.175 0.000 1.448 84 A HN 0.593 nan 8.150 nan 0.000 0.404 85 F N -0.066 119.892 119.950 0.014 0.000 2.619 85 F HA 0.939 5.464 4.527 -0.003 0.000 0.308 85 F C -0.288 175.556 175.800 0.073 0.000 1.097 85 F CA -0.951 57.057 58.000 0.013 0.000 0.953 85 F CB 1.303 40.291 39.000 -0.020 0.000 1.287 85 F HN 0.741 nan 8.300 nan 0.000 0.446 86 A N 1.281 124.248 122.820 0.245 0.000 2.374 86 A HA 1.022 5.340 4.320 -0.003 0.000 0.317 86 A C -0.449 177.165 177.584 0.050 0.000 1.094 86 A CA -0.406 51.703 52.037 0.121 0.000 0.765 86 A CB 1.362 20.409 19.000 0.078 0.000 1.268 86 A HN 1.880 nan 8.150 nan 0.000 0.438 87 G N -0.425 108.182 108.800 -0.322 0.000 2.623 87 G HA2 0.588 4.546 3.960 -0.003 0.000 0.290 87 G HA3 0.588 4.546 3.960 -0.003 0.000 0.290 87 G C -1.791 172.625 174.900 -0.806 0.000 1.437 87 G CA -0.596 44.138 45.100 -0.610 0.000 0.798 87 G HN 0.754 nan 8.290 nan 0.000 0.488 88 L N 0.007 121.047 121.223 -0.305 0.000 2.370 88 L HA 0.722 5.060 4.340 -0.003 0.000 0.266 88 L C -0.293 176.700 176.870 0.204 0.000 1.002 88 L CA -0.914 53.906 54.840 -0.033 0.000 0.818 88 L CB 2.734 44.846 42.059 0.088 0.000 1.325 88 L HN 0.486 nan 8.230 nan 0.000 0.418 89 K N 1.802 122.369 120.400 0.279 0.000 2.541 89 K HA 0.348 4.666 4.320 -0.003 0.000 0.250 89 K C -2.050 174.736 176.600 0.310 0.000 0.950 89 K CA -0.619 55.857 56.287 0.315 0.000 0.805 89 K CB 1.754 34.454 32.500 0.332 0.000 1.166 89 K HN 0.452 nan 8.250 nan 0.000 0.430 90 Y N 4.305 124.691 120.300 0.143 0.000 2.342 90 Y HA 0.361 4.909 4.550 -0.003 0.000 0.338 90 Y C 0.649 176.615 175.900 0.109 0.000 0.965 90 Y CA 0.321 58.493 58.100 0.120 0.000 1.159 90 Y CB 0.890 39.423 38.460 0.121 0.000 1.157 90 Y HN 0.959 nan 8.280 nan 0.000 0.486 91 A N 4.032 126.700 122.820 -0.254 0.000 5.151 91 A HA -0.391 3.927 4.320 -0.003 0.000 0.371 91 A C 1.546 179.073 177.584 -0.095 0.000 1.512 91 A CA 2.603 54.495 52.037 -0.241 0.000 0.732 91 A CB -1.474 17.259 19.000 -0.446 0.000 1.538 91 A HN 0.790 nan 8.150 nan 0.000 0.429 92 D N -1.078 119.276 120.400 -0.076 0.000 2.369 92 D HA 0.279 4.917 4.640 -0.003 0.000 0.211 92 D C 1.579 177.943 176.300 0.106 0.000 1.077 92 D CA 0.808 54.818 54.000 0.016 0.000 0.842 92 D CB 0.179 41.008 40.800 0.048 0.000 0.947 92 D HN 0.257 nan 8.370 nan 0.000 0.509 93 V N 0.438 120.455 119.914 0.171 0.000 3.078 93 V HA 0.108 4.227 4.120 -0.003 0.000 0.265 93 V C 1.515 177.794 176.094 0.309 0.000 1.122 93 V CA 1.027 63.558 62.300 0.385 0.000 1.141 93 V CB -0.728 31.356 31.823 0.435 0.000 0.735 93 V HN 0.361 nan 8.190 nan 0.000 0.498 94 G N 0.521 109.389 108.800 0.114 0.000 2.416 94 G HA2 0.007 3.966 3.960 -0.003 0.000 0.203 94 G HA3 0.007 3.966 3.960 -0.003 0.000 0.203 94 G C -0.282 174.654 174.900 0.059 0.000 1.227 94 G CA -0.135 44.926 45.100 -0.066 0.000 1.041 94 G HN 1.250 nan 8.290 nan 0.000 0.546 95 S N -1.311 114.355 115.700 -0.055 0.000 2.541 95 S HA 0.760 5.228 4.470 -0.003 0.000 0.271 95 S C -1.220 173.527 174.600 0.245 0.000 1.133 95 S CA -0.196 58.100 58.200 0.159 0.000 0.876 95 S CB 2.415 65.721 63.200 0.177 0.000 1.105 95 S HN 2.029 nan 8.310 nan 0.000 0.470 96 F N 2.093 122.165 119.950 0.204 0.000 2.529 96 F HA 0.719 5.245 4.527 -0.002 0.000 0.320 96 F C -1.496 174.416 175.800 0.186 0.000 1.118 96 F CA -0.435 57.695 58.000 0.217 0.000 0.915 96 F CB 1.593 40.730 39.000 0.227 0.000 1.161 96 F HN 0.918 nan 8.300 nan 0.000 0.445 97 D N 3.473 123.543 120.400 -0.550 0.000 2.596 97 D HA 0.421 5.059 4.640 -0.003 0.000 0.234 97 D C -2.011 173.946 176.300 -0.571 0.000 1.181 97 D CA -0.585 53.167 54.000 -0.413 0.000 0.856 97 D CB 2.017 42.853 40.800 0.059 0.000 1.498 97 D HN 0.484 nan 8.370 nan 0.000 0.446 98 Y N 0.035 120.133 120.300 -0.338 0.000 2.534 98 Y HA 0.671 5.220 4.550 -0.002 0.000 0.345 98 Y C 0.106 176.022 175.900 0.026 0.000 1.031 98 Y CA 0.422 58.413 58.100 -0.182 0.000 1.022 98 Y CB 1.990 40.394 38.460 -0.093 0.000 1.292 98 Y HN 0.998 nan 8.280 nan 0.000 0.459 99 G N 3.776 112.157 108.800 -0.698 0.000 2.291 99 G HA2 0.032 3.990 3.960 -0.003 0.000 0.249 99 G HA3 0.032 3.990 3.960 -0.003 0.000 0.249 99 G C -1.711 172.998 174.900 -0.318 0.000 1.340 99 G CA -1.136 43.723 45.100 -0.402 0.000 1.017 99 G HN 0.740 nan 8.290 nan 0.000 0.470 100 R N 0.956 121.384 120.500 -0.121 0.000 2.248 100 R HA 0.544 4.882 4.340 -0.003 0.000 0.328 100 R C -0.481 175.775 176.300 -0.072 0.000 1.067 100 R CA -0.210 55.815 56.100 -0.124 0.000 0.924 100 R CB 0.178 30.417 30.300 -0.102 0.000 1.013 100 R HN 0.593 nan 8.270 nan 0.000 0.454 101 N N 2.476 121.058 118.700 -0.198 0.000 3.039 101 N HA 0.162 4.900 4.740 -0.003 0.000 0.257 101 N C -1.682 173.646 175.510 -0.304 0.000 1.497 101 N CA -0.678 52.214 53.050 -0.262 0.000 0.861 101 N CB 0.660 38.920 38.487 -0.378 0.000 1.479 101 N HN 0.277 nan 8.380 nan 0.000 0.547 102 Y N 0.742 120.922 120.300 -0.201 0.000 2.526 102 Y HA 0.292 4.840 4.550 -0.003 0.000 0.330 102 Y C 1.702 177.556 175.900 -0.078 0.000 1.156 102 Y CA 0.528 58.520 58.100 -0.179 0.000 1.419 102 Y CB 0.145 38.470 38.460 -0.226 0.000 1.250 102 Y HN 0.460 nan 8.280 nan 0.000 0.540 103 G N 1.445 110.331 108.800 0.142 0.000 2.690 103 G HA2 0.201 4.159 3.960 -0.003 0.000 0.239 103 G HA3 0.201 4.159 3.960 -0.003 0.000 0.239 103 G C 0.922 175.975 174.900 0.256 0.000 1.233 103 G CA -0.132 45.081 45.100 0.188 0.000 0.847 103 G HN 0.719 nan 8.290 nan 0.000 0.588 104 V N 0.284 120.364 119.914 0.276 0.000 2.515 104 V HA -0.137 3.981 4.120 -0.003 0.000 0.250 104 V C 2.720 178.902 176.094 0.147 0.000 1.058 104 V CA 1.440 63.847 62.300 0.178 0.000 1.064 104 V CB -0.941 30.954 31.823 0.120 0.000 0.675 104 V HN 0.416 nan 8.190 nan 0.000 0.461 105 V N -0.621 119.404 119.914 0.185 0.000 2.626 105 V HA -0.223 3.895 4.120 -0.003 0.000 0.252 105 V C 2.340 178.494 176.094 0.100 0.000 1.067 105 V CA 1.999 64.371 62.300 0.121 0.000 1.081 105 V CB -1.077 30.827 31.823 0.135 0.000 0.686 105 V HN 0.628 nan 8.190 nan 0.000 0.468 106 Y N 1.446 121.777 120.300 0.051 0.000 2.384 106 Y HA -0.242 4.306 4.550 -0.003 0.000 0.289 106 Y C 2.160 178.017 175.900 -0.071 0.000 1.152 106 Y CA 1.517 59.607 58.100 -0.016 0.000 1.258 106 Y CB -0.216 38.231 38.460 -0.021 0.000 0.979 106 Y HN 0.344 nan 8.280 nan 0.000 0.549 107 D N -0.151 120.255 120.400 0.010 0.000 2.158 107 D HA -0.220 4.418 4.640 -0.003 0.000 0.197 107 D C 2.159 178.342 176.300 -0.195 0.000 0.995 107 D CA 1.447 55.411 54.000 -0.060 0.000 0.846 107 D CB -0.406 40.388 40.800 -0.009 0.000 0.941 107 D HN 0.490 nan 8.370 nan 0.000 0.456 108 A N 0.569 123.255 122.820 -0.222 0.000 1.823 108 A HA -0.039 4.279 4.320 -0.003 0.000 0.214 108 A C 2.344 179.709 177.584 -0.364 0.000 1.225 108 A CA 0.695 52.522 52.037 -0.351 0.000 0.604 108 A CB -1.002 17.870 19.000 -0.213 0.000 0.878 108 A HN 0.190 nan 8.150 nan 0.000 0.450 109 L N 0.106 121.141 121.223 -0.312 0.000 2.197 109 L HA -0.216 4.123 4.340 -0.003 0.000 0.215 109 L C 2.574 179.167 176.870 -0.461 0.000 1.095 109 L CA 0.958 55.608 54.840 -0.317 0.000 0.764 109 L CB -0.941 40.975 42.059 -0.238 0.000 0.897 109 L HN 0.550 nan 8.230 nan 0.000 0.436 110 G N -1.336 106.981 108.800 -0.805 0.000 2.501 110 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.220 110 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.220 110 G C 1.241 176.070 174.900 -0.119 0.000 1.114 110 G CA 0.247 44.906 45.100 -0.735 0.000 0.757 110 G HN 0.255 nan 8.290 nan 0.000 0.559 111 Y N 1.721 121.898 120.300 -0.204 0.000 2.207 111 Y HA -0.128 4.421 4.550 -0.003 0.000 0.287 111 Y C 3.149 179.093 175.900 0.073 0.000 1.156 111 Y CA 1.514 59.602 58.100 -0.019 0.000 1.182 111 Y CB -0.498 37.943 38.460 -0.031 0.000 0.979 111 Y HN 0.323 nan 8.280 nan 0.000 0.521 112 T N -4.057 110.580 114.554 0.139 0.000 3.054 112 T HA 0.062 4.411 4.350 -0.003 0.000 0.255 112 T C 0.708 175.430 174.700 0.037 0.000 1.035 112 T CA 0.203 62.364 62.100 0.102 0.000 0.941 112 T CB -0.042 68.863 68.868 0.061 0.000 1.026 112 T HN -0.030 nan 8.240 nan 0.000 0.533 113 D N 1.471 121.862 120.400 -0.015 0.000 2.934 113 D HA 0.180 4.818 4.640 -0.003 0.000 0.237 113 D C 0.561 176.836 176.300 -0.042 0.000 1.158 113 D CA -0.140 53.854 54.000 -0.009 0.000 0.971 113 D CB -0.135 40.668 40.800 0.004 0.000 1.123 113 D HN 0.286 nan 8.370 nan 0.000 0.467 114 M N 0.640 120.201 119.600 -0.064 0.000 2.416 114 M HA 0.161 4.640 4.480 -0.003 0.000 0.337 114 M C 0.116 176.356 176.300 -0.099 0.000 1.074 114 M CA -0.217 54.989 55.300 -0.157 0.000 0.968 114 M CB 0.367 32.755 32.600 -0.352 0.000 1.472 114 M HN 0.036 nan 8.290 nan 0.000 0.539 115 L N 2.475 123.680 121.223 -0.030 0.000 2.417 115 L HA 0.150 4.488 4.340 -0.003 0.000 0.268 115 L C -0.718 176.099 176.870 -0.087 0.000 1.158 115 L CA -1.173 53.665 54.840 -0.004 0.000 0.819 115 L CB 0.066 42.177 42.059 0.088 0.000 1.112 115 L HN -0.042 nan 8.230 nan 0.000 0.458 116 P HA -0.189 nan 4.420 nan 0.000 0.216 116 P C 0.690 177.651 177.300 -0.565 0.000 1.150 116 P CA 1.406 64.274 63.100 -0.386 0.000 0.837 116 P CB 0.558 32.050 31.700 -0.345 0.000 0.786 117 E N -2.043 117.951 120.200 -0.344 0.000 3.441 117 E HA 0.161 4.509 4.350 -0.003 0.000 0.195 117 E C 1.020 177.399 176.600 -0.368 0.000 1.172 117 E CA 0.092 56.250 56.400 -0.404 0.000 1.457 117 E CB -0.427 28.961 29.700 -0.520 0.000 1.388 117 E HN -0.048 nan 8.360 nan 0.000 0.551 118 F N 0.823 120.794 119.950 0.035 0.000 2.310 118 F HA 0.593 5.118 4.527 -0.003 0.000 0.209 118 F C 1.576 177.416 175.800 0.067 0.000 0.781 118 F CA 0.396 58.432 58.000 0.060 0.000 1.090 118 F CB -0.719 38.326 39.000 0.076 0.000 2.167 118 F HN 0.237 nan 8.300 nan 0.000 0.662 119 G N -1.006 108.015 108.800 0.369 0.000 2.855 119 G HA2 0.298 4.256 3.960 -0.003 0.000 0.352 119 G HA3 0.298 4.256 3.960 -0.003 0.000 0.352 119 G C 0.514 175.517 174.900 0.173 0.000 1.415 119 G CA -0.182 45.080 45.100 0.270 0.000 0.871 119 G HN 1.913 nan 8.290 nan 0.000 0.543 120 G N -1.009 107.853 108.800 0.103 0.000 2.356 120 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.296 120 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.296 120 G C 0.605 175.504 174.900 -0.001 0.000 1.022 120 G CA 1.295 46.424 45.100 0.049 0.000 0.961 120 G HN 1.323 nan 8.290 nan 0.000 0.510 121 D N -0.395 120.002 120.400 -0.005 0.000 2.219 121 D HA -0.016 4.622 4.640 -0.003 0.000 0.205 121 D C 2.648 178.681 176.300 -0.444 0.000 0.970 121 D CA 1.828 55.759 54.000 -0.114 0.000 0.851 121 D CB -0.090 40.750 40.800 0.067 0.000 0.943 121 D HN 0.612 nan 8.370 nan 0.000 0.488 122 T N -1.985 112.418 114.554 -0.252 0.000 3.067 122 T HA 0.164 4.512 4.350 -0.003 0.000 0.261 122 T C 1.466 176.097 174.700 -0.116 0.000 1.110 122 T CA 0.319 62.308 62.100 -0.184 0.000 1.113 122 T CB -0.064 68.792 68.868 -0.021 0.000 0.917 122 T HN 0.089 nan 8.240 nan 0.000 0.499 123 A N 1.391 124.162 122.820 -0.083 0.000 3.029 123 A HA 0.418 4.736 4.320 -0.003 0.000 0.251 123 A C -0.482 177.136 177.584 0.057 0.000 1.749 123 A CA -0.703 51.407 52.037 0.122 0.000 1.386 123 A CB -1.555 17.648 19.000 0.338 0.000 1.043 123 A HN 0.557 nan 8.150 nan 0.000 0.638 124 Y N 1.068 121.441 120.300 0.123 0.000 2.610 124 Y HA 0.184 4.732 4.550 -0.003 0.000 0.332 124 Y C 1.450 177.378 175.900 0.048 0.000 1.201 124 Y CA 0.800 58.948 58.100 0.080 0.000 1.465 124 Y CB 0.589 39.102 38.460 0.088 0.000 1.283 124 Y HN 0.557 nan 8.280 nan 0.000 0.563 125 S N 2.118 117.901 115.700 0.137 0.000 2.601 125 S HA 0.173 4.641 4.470 -0.003 0.000 0.271 125 S C -0.211 174.393 174.600 0.007 0.000 1.305 125 S CA -0.730 57.478 58.200 0.014 0.000 1.022 125 S CB 0.715 63.870 63.200 -0.075 0.000 0.940 125 S HN 0.795 nan 8.310 nan 0.000 0.525 126 D N 0.542 120.901 120.400 -0.067 0.000 2.697 126 D HA -0.164 4.475 4.640 -0.003 0.000 0.238 126 D C -0.677 175.570 176.300 -0.088 0.000 1.152 126 D CA 1.245 55.181 54.000 -0.107 0.000 0.666 126 D CB -1.186 39.551 40.800 -0.105 0.000 1.037 126 D HN 0.799 nan 8.370 nan 0.000 0.423 127 D N -0.797 119.573 120.400 -0.050 0.000 2.968 127 D HA 0.272 4.910 4.640 -0.003 0.000 0.301 127 D C 0.736 177.132 176.300 0.160 0.000 1.226 127 D CA -0.517 53.525 54.000 0.070 0.000 0.746 127 D CB -0.036 40.902 40.800 0.230 0.000 1.278 127 D HN 0.041 nan 8.370 nan 0.000 0.544 128 F N -0.449 119.414 119.950 -0.145 0.000 2.318 128 F HA -0.422 4.103 4.527 -0.003 0.000 0.488 128 F C 1.084 176.617 175.800 -0.446 0.000 1.250 128 F CA 1.631 59.413 58.000 -0.363 0.000 1.705 128 F CB -1.203 37.673 39.000 -0.206 0.000 1.037 128 F HN 0.205 nan 8.300 nan 0.000 0.224 129 F N -0.299 119.792 119.950 0.235 0.000 2.706 129 F HA 0.261 4.786 4.527 -0.003 0.000 0.308 129 F C 1.636 177.521 175.800 0.143 0.000 1.095 129 F CA 0.484 58.560 58.000 0.128 0.000 1.244 129 F CB 0.008 39.044 39.000 0.060 0.000 1.063 129 F HN 0.131 nan 8.300 nan 0.000 0.582 130 V N -2.350 117.752 119.914 0.313 0.000 2.535 130 V HA 0.389 4.508 4.120 -0.003 0.000 0.246 130 V C 1.172 177.468 176.094 0.335 0.000 1.045 130 V CA 1.270 63.746 62.300 0.294 0.000 1.058 130 V CB -1.031 30.958 31.823 0.275 0.000 0.689 130 V HN 0.143 nan 8.190 nan 0.000 0.461 131 G N -0.463 108.484 108.800 0.245 0.000 3.257 131 G HA2 0.523 4.482 3.960 -0.003 0.000 0.205 131 G HA3 0.523 4.482 3.960 -0.003 0.000 0.205 131 G C -0.803 174.113 174.900 0.026 0.000 1.234 131 G CA -1.347 43.863 45.100 0.182 0.000 0.918 131 G HN 0.276 nan 8.290 nan 0.000 0.602 132 R N -0.630 119.745 120.500 -0.209 0.000 2.537 132 R HA 0.451 4.789 4.340 -0.003 0.000 0.280 132 R C -0.529 175.628 176.300 -0.238 0.000 1.058 132 R CA 0.050 55.905 56.100 -0.409 0.000 1.057 132 R CB 1.008 30.965 30.300 -0.572 0.000 0.973 132 R HN 0.424 nan 8.270 nan 0.000 0.438 133 V N -1.106 118.666 119.914 -0.238 0.000 3.087 133 V HA 0.648 4.766 4.120 -0.003 0.000 0.306 133 V C 0.003 175.971 176.094 -0.210 0.000 1.187 133 V CA -1.306 60.867 62.300 -0.210 0.000 0.999 133 V CB 1.982 33.673 31.823 -0.220 0.000 1.049 133 V HN 0.832 nan 8.190 nan 0.000 0.431 134 G N 0.262 108.948 108.800 -0.190 0.000 2.338 134 G HA2 0.628 4.587 3.960 -0.003 0.000 0.298 134 G HA3 0.628 4.587 3.960 -0.003 0.000 0.298 134 G C 0.729 175.515 174.900 -0.189 0.000 1.140 134 G CA -0.076 44.917 45.100 -0.178 0.000 0.860 134 G HN 2.426 nan 8.290 nan 0.000 0.470 135 G N -0.043 108.588 108.800 -0.282 0.000 2.467 135 G HA2 0.139 4.097 3.960 -0.003 0.000 0.242 135 G HA3 0.139 4.097 3.960 -0.003 0.000 0.242 135 G C -0.099 174.678 174.900 -0.206 0.000 1.127 135 G CA -0.021 44.901 45.100 -0.297 0.000 0.924 135 G HN 1.936 nan 8.290 nan 0.000 0.499 136 V N -2.138 117.573 119.914 -0.337 0.000 2.409 136 V HA 0.925 5.044 4.120 -0.003 0.000 0.291 136 V C 0.526 176.640 176.094 0.034 0.000 1.020 136 V CA -0.707 61.546 62.300 -0.078 0.000 0.848 136 V CB 1.465 33.236 31.823 -0.087 0.000 0.990 136 V HN 1.775 nan 8.190 nan 0.000 0.430 137 A N 3.624 126.661 122.820 0.361 0.000 2.362 137 A HA 0.719 5.037 4.320 -0.003 0.000 0.276 137 A C 0.438 178.192 177.584 0.283 0.000 1.153 137 A CA -0.162 52.120 52.037 0.407 0.000 0.813 137 A CB 0.194 19.586 19.000 0.654 0.000 1.081 137 A HN 0.990 nan 8.150 nan 0.000 0.507 138 T N 3.011 117.592 114.554 0.044 0.000 2.930 138 T HA 0.355 4.704 4.350 -0.003 0.000 0.313 138 T C -1.010 173.796 174.700 0.177 0.000 1.019 138 T CA -0.083 62.078 62.100 0.102 0.000 1.004 138 T CB 0.240 69.085 68.868 -0.039 0.000 0.987 138 T HN 0.523 nan 8.240 nan 0.000 0.456 139 Y N 3.649 124.097 120.300 0.247 0.000 2.308 139 Y HA 0.652 5.201 4.550 -0.002 0.000 0.329 139 Y C 0.057 175.985 175.900 0.046 0.000 1.111 139 Y CA -0.798 57.444 58.100 0.237 0.000 1.179 139 Y CB 0.703 39.349 38.460 0.309 0.000 1.201 139 Y HN 0.484 nan 8.280 nan 0.000 0.483 140 R N 4.656 124.618 120.500 -0.896 0.000 2.621 140 R HA 0.310 4.648 4.340 -0.003 0.000 0.284 140 R C -1.564 174.096 176.300 -1.066 0.000 0.998 140 R CA -1.032 54.598 56.100 -0.783 0.000 0.895 140 R CB 1.684 31.762 30.300 -0.371 0.000 1.195 140 R HN 0.683 nan 8.270 nan 0.000 0.450 141 N N 0.736 118.838 118.700 -0.996 0.000 2.346 141 N HA 0.283 5.021 4.740 -0.003 0.000 0.289 141 N C -1.471 173.748 175.510 -0.485 0.000 1.027 141 N CA -0.210 52.309 53.050 -0.886 0.000 0.864 141 N CB 2.214 39.885 38.487 -1.361 0.000 1.370 141 N HN 0.415 nan 8.380 nan 0.000 0.481 142 S N 2.236 117.748 115.700 -0.313 0.000 2.451 142 S HA 0.327 4.796 4.470 -0.003 0.000 0.301 142 S C 0.127 174.696 174.600 -0.052 0.000 1.116 142 S CA -0.514 57.604 58.200 -0.136 0.000 1.093 142 S CB 0.552 63.691 63.200 -0.100 0.000 1.017 142 S HN 0.665 nan 8.310 nan 0.000 0.482 143 N N 1.534 120.268 118.700 0.057 0.000 2.725 143 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 143 N C -0.209 175.448 175.510 0.245 0.000 1.103 143 N CA 0.642 53.778 53.050 0.145 0.000 0.707 143 N CB -1.711 36.839 38.487 0.105 0.000 1.043 143 N HN 0.798 nan 8.380 nan 0.000 0.553 144 F N 0.169 120.161 119.950 0.069 0.000 2.417 144 F HA -0.320 4.205 4.527 -0.003 0.000 0.225 144 F C 0.047 175.987 175.800 0.234 0.000 1.032 144 F CA 0.843 58.933 58.000 0.150 0.000 0.919 144 F CB -1.607 37.542 39.000 0.249 0.000 1.012 144 F HN 0.227 nan 8.300 nan 0.000 0.819 145 F N 1.272 121.189 119.950 -0.056 0.000 3.100 145 F HA -0.195 4.331 4.527 -0.002 0.000 0.283 145 F C 1.493 177.305 175.800 0.019 0.000 0.900 145 F CA 1.490 59.450 58.000 -0.066 0.000 1.010 145 F CB -1.550 37.339 39.000 -0.184 0.000 1.029 145 F HN 1.212 nan 8.300 nan 0.000 0.637 146 G N -0.567 108.324 108.800 0.152 0.000 2.176 146 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.252 146 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.252 146 G C 0.619 175.617 174.900 0.164 0.000 1.024 146 G CA 0.361 45.540 45.100 0.131 0.000 0.755 146 G HN 0.608 nan 8.290 nan 0.000 0.507 147 L N -1.750 119.616 121.223 0.238 0.000 2.766 147 L HA 0.335 4.674 4.340 -0.003 0.000 0.241 147 L C 0.543 177.544 176.870 0.219 0.000 1.080 147 L CA 0.231 55.216 54.840 0.241 0.000 0.909 147 L CB 0.932 43.187 42.059 0.326 0.000 1.277 147 L HN 0.086 nan 8.230 nan 0.000 0.510 148 V N 0.919 120.986 119.914 0.255 0.000 2.327 148 V HA 0.230 4.348 4.120 -0.003 0.000 0.272 148 V C -0.925 175.282 176.094 0.187 0.000 1.019 148 V CA -0.958 61.447 62.300 0.174 0.000 0.814 148 V CB 1.150 33.035 31.823 0.103 0.000 1.040 148 V HN 0.066 nan 8.190 nan 0.000 0.440 149 D N 3.668 124.166 120.400 0.164 0.000 2.583 149 D HA 0.252 4.891 4.640 -0.003 0.000 0.232 149 D C 1.386 177.827 176.300 0.234 0.000 1.128 149 D CA 1.975 56.076 54.000 0.168 0.000 0.859 149 D CB 1.153 42.038 40.800 0.141 0.000 1.169 149 D HN 0.937 nan 8.370 nan 0.000 0.481 150 G N 1.531 110.444 108.800 0.188 0.000 2.205 150 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.261 150 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.261 150 G C 0.193 175.275 174.900 0.304 0.000 0.980 150 G CA 0.217 45.422 45.100 0.175 0.000 0.632 150 G HN 0.492 nan 8.290 nan 0.000 0.533 151 L N 1.884 123.315 121.223 0.347 0.000 2.257 151 L HA 0.706 5.045 4.340 -0.003 0.000 0.290 151 L C -0.775 176.255 176.870 0.267 0.000 1.044 151 L CA -1.191 53.851 54.840 0.338 0.000 0.810 151 L CB 0.806 42.993 42.059 0.213 0.000 1.193 151 L HN 0.159 nan 8.230 nan 0.000 0.425 152 N N 5.637 124.477 118.700 0.233 0.000 2.314 152 N HA 0.536 5.275 4.740 -0.003 0.000 0.294 152 N C -0.973 174.673 175.510 0.226 0.000 1.029 152 N CA -0.242 52.898 53.050 0.150 0.000 0.845 152 N CB 1.840 40.359 38.487 0.053 0.000 1.321 152 N HN 0.500 nan 8.380 nan 0.000 0.481 153 F N -0.178 119.814 119.950 0.069 0.000 2.631 153 F HA 0.979 5.504 4.527 -0.003 0.000 0.328 153 F C -0.989 174.837 175.800 0.044 0.000 1.067 153 F CA -1.231 56.819 58.000 0.084 0.000 0.969 153 F CB 1.409 40.502 39.000 0.155 0.000 1.332 153 F HN 0.512 nan 8.300 nan 0.000 0.490 154 A N 1.298 124.200 122.820 0.136 0.000 2.594 154 A HA 0.665 4.983 4.320 -0.003 0.000 0.296 154 A C -2.262 175.455 177.584 0.221 0.000 1.061 154 A CA -0.483 51.568 52.037 0.023 0.000 0.689 154 A CB 1.344 20.318 19.000 -0.042 0.000 1.280 154 A HN 1.653 nan 8.150 nan 0.000 0.406 155 V N 1.335 121.405 119.914 0.260 0.000 2.789 155 V HA 0.819 4.937 4.120 -0.003 0.000 0.311 155 V C -0.795 175.385 176.094 0.143 0.000 1.073 155 V CA -0.289 62.130 62.300 0.199 0.000 0.921 155 V CB 1.843 33.835 31.823 0.282 0.000 1.009 155 V HN 1.079 nan 8.190 nan 0.000 0.426 156 Q N 3.854 123.639 119.800 -0.025 0.000 2.331 156 Q HA 0.532 4.870 4.340 -0.003 0.000 0.272 156 Q C -2.283 173.663 176.000 -0.091 0.000 1.062 156 Q CA -0.650 55.191 55.803 0.063 0.000 0.806 156 Q CB 2.483 31.316 28.738 0.159 0.000 1.312 156 Q HN 0.805 nan 8.270 nan 0.000 0.431 157 Y N 2.725 123.185 120.300 0.267 0.000 2.345 157 Y HA 0.368 4.917 4.550 -0.003 0.000 0.331 157 Y C -0.602 175.427 175.900 0.216 0.000 0.959 157 Y CA -0.831 57.421 58.100 0.254 0.000 1.204 157 Y CB 1.465 40.067 38.460 0.236 0.000 1.135 157 Y HN 0.509 nan 8.280 nan 0.000 0.477 158 L N 4.020 125.413 121.223 0.283 0.000 2.257 158 L HA 0.765 5.103 4.340 -0.003 0.000 0.290 158 L C 0.380 177.326 176.870 0.127 0.000 1.044 158 L CA -0.035 54.868 54.840 0.104 0.000 0.810 158 L CB 0.544 42.508 42.059 -0.159 0.000 1.193 158 L HN 0.682 nan 8.230 nan 0.000 0.425 159 G N 4.243 113.122 108.800 0.132 0.000 2.467 159 G HA2 0.259 4.217 3.960 -0.003 0.000 0.257 159 G HA3 0.259 4.217 3.960 -0.003 0.000 0.257 159 G C -0.608 174.316 174.900 0.040 0.000 1.227 159 G CA -0.711 44.459 45.100 0.117 0.000 0.835 159 G HN 0.908 nan 8.290 nan 0.000 0.556 160 K N 0.854 121.278 120.400 0.039 0.000 2.469 160 K HA 0.088 4.406 4.320 -0.003 0.000 0.274 160 K C -0.633 175.952 176.600 -0.025 0.000 0.983 160 K CA -0.083 56.204 56.287 0.001 0.000 0.974 160 K CB 0.569 33.081 32.500 0.020 0.000 0.913 160 K HN 0.293 nan 8.250 nan 0.000 0.493 161 N N 3.042 121.701 118.700 -0.069 0.000 2.682 161 N HA 0.072 4.811 4.740 -0.003 0.000 0.252 161 N C -1.320 174.151 175.510 -0.064 0.000 1.081 161 N CA -0.410 52.596 53.050 -0.073 0.000 0.844 161 N CB 1.490 39.904 38.487 -0.120 0.000 1.167 161 N HN 0.621 nan 8.380 nan 0.000 0.523 162 E N 2.081 122.262 120.200 -0.032 0.000 1.865 162 E HA 0.138 4.487 4.350 -0.003 0.000 0.269 162 E C 0.176 176.764 176.600 -0.020 0.000 1.177 162 E CA -0.047 56.341 56.400 -0.020 0.000 0.932 162 E CB 0.946 30.644 29.700 -0.004 0.000 1.066 162 E HN 0.203 nan 8.360 nan 0.000 0.405 163 R N 1.377 121.860 120.500 -0.028 0.000 2.541 163 R HA 0.176 4.514 4.340 -0.003 0.000 0.254 163 R C 0.471 176.763 176.300 -0.013 0.000 1.130 163 R CA -0.808 55.277 56.100 -0.025 0.000 1.152 163 R CB 0.578 30.854 30.300 -0.039 0.000 1.222 163 R HN 0.331 nan 8.270 nan 0.000 0.579 164 D N 0.059 120.451 120.400 -0.013 0.000 2.317 164 D HA -0.049 4.589 4.640 -0.003 0.000 0.211 164 D C 0.418 176.714 176.300 -0.006 0.000 0.966 164 D CA 1.255 55.251 54.000 -0.008 0.000 0.876 164 D CB 0.316 41.111 40.800 -0.009 0.000 0.927 164 D HN 0.298 nan 8.370 nan 0.000 0.519 165 T N -1.218 113.330 114.554 -0.010 0.000 2.887 165 T HA 0.530 4.878 4.350 -0.003 0.000 0.288 165 T C 0.927 175.632 174.700 0.009 0.000 1.021 165 T CA -0.373 61.722 62.100 -0.009 0.000 1.000 165 T CB 1.890 70.743 68.868 -0.024 0.000 1.034 165 T HN -0.113 nan 8.240 nan 0.000 0.467 166 A N 3.812 126.649 122.820 0.029 0.000 1.930 166 A HA 0.026 4.344 4.320 -0.003 0.000 0.217 166 A C 2.159 179.836 177.584 0.155 0.000 1.175 166 A CA 1.830 53.930 52.037 0.105 0.000 0.627 166 A CB -0.635 18.448 19.000 0.138 0.000 0.815 166 A HN 0.826 nan 8.150 nan 0.000 0.443 167 R N 0.027 120.537 120.500 0.018 0.000 2.117 167 R HA -0.101 4.237 4.340 -0.003 0.000 0.243 167 R C 1.525 177.850 176.300 0.040 0.000 1.143 167 R CA 1.779 57.863 56.100 -0.026 0.000 0.968 167 R CB -0.257 29.974 30.300 -0.115 0.000 0.863 167 R HN 0.377 nan 8.270 nan 0.000 0.444 168 R N -0.102 120.394 120.500 -0.006 0.000 2.397 168 R HA 0.305 4.644 4.340 -0.003 0.000 0.241 168 R C -0.000 176.237 176.300 -0.105 0.000 0.914 168 R CA 0.058 56.123 56.100 -0.058 0.000 1.071 168 R CB 0.434 30.696 30.300 -0.062 0.000 1.116 168 R HN 0.063 nan 8.270 nan 0.000 0.524 169 S N 2.202 117.856 115.700 -0.076 0.000 2.652 169 S HA 0.365 4.834 4.470 -0.003 0.000 0.270 169 S C 0.304 174.728 174.600 -0.293 0.000 1.243 169 S CA -0.603 57.525 58.200 -0.120 0.000 0.999 169 S CB 1.175 64.355 63.200 -0.034 0.000 0.973 169 S HN 0.406 nan 8.310 nan 0.000 0.544 170 N N -0.619 117.907 118.700 -0.289 0.000 2.961 170 N HA 0.373 5.111 4.740 -0.003 0.000 0.245 170 N C -0.648 174.791 175.510 -0.118 0.000 1.404 170 N CA -0.959 51.855 53.050 -0.393 0.000 0.880 170 N CB 1.063 39.042 38.487 -0.847 0.000 1.461 170 N HN 0.629 nan 8.380 nan 0.000 0.510 171 G N -0.313 108.504 108.800 0.028 0.000 2.642 171 G HA2 0.357 4.315 3.960 -0.003 0.000 0.291 171 G HA3 0.357 4.315 3.960 -0.003 0.000 0.291 171 G C -0.766 174.184 174.900 0.084 0.000 1.345 171 G CA -0.349 44.790 45.100 0.065 0.000 1.043 171 G HN 0.586 nan 8.290 nan 0.000 0.528 172 D N -0.507 119.952 120.400 0.097 0.000 2.414 172 D HA 0.493 5.131 4.640 -0.003 0.000 0.242 172 D C 0.577 176.984 176.300 0.177 0.000 1.129 172 D CA 0.991 55.068 54.000 0.127 0.000 0.885 172 D CB 1.338 42.211 40.800 0.121 0.000 1.198 172 D HN 0.642 nan 8.370 nan 0.000 0.437 173 G N -0.615 108.324 108.800 0.232 0.000 2.673 173 G HA2 0.528 4.486 3.960 -0.003 0.000 0.292 173 G HA3 0.528 4.486 3.960 -0.003 0.000 0.292 173 G C -1.579 173.552 174.900 0.385 0.000 1.450 173 G CA -0.564 44.738 45.100 0.337 0.000 0.837 173 G HN 0.335 nan 8.290 nan 0.000 0.505 174 V N -0.360 119.711 119.914 0.262 0.000 2.823 174 V HA 0.992 5.111 4.120 -0.003 0.000 0.312 174 V C 0.598 176.507 176.094 -0.308 0.000 1.072 174 V CA 0.127 62.427 62.300 -0.000 0.000 0.937 174 V CB 1.713 33.495 31.823 -0.067 0.000 1.013 174 V HN 1.468 nan 8.190 nan 0.000 0.430 175 G N 0.798 109.369 108.800 -0.382 0.000 2.684 175 G HA2 0.846 4.804 3.960 -0.003 0.000 0.290 175 G HA3 0.846 4.804 3.960 -0.003 0.000 0.290 175 G C -0.739 174.015 174.900 -0.244 0.000 1.425 175 G CA -0.114 44.619 45.100 -0.612 0.000 0.822 175 G HN 1.199 nan 8.290 nan 0.000 0.482 176 G N -1.191 107.517 108.800 -0.152 0.000 2.608 176 G HA2 0.818 4.776 3.960 -0.003 0.000 0.291 176 G HA3 0.818 4.776 3.960 -0.003 0.000 0.291 176 G C -0.895 174.036 174.900 0.052 0.000 1.425 176 G CA 0.387 45.492 45.100 0.007 0.000 0.787 176 G HN 1.825 nan 8.290 nan 0.000 0.484 177 S N -1.121 114.643 115.700 0.107 0.000 2.533 177 S HA 0.751 5.219 4.470 -0.003 0.000 0.271 177 S C -1.188 173.504 174.600 0.153 0.000 1.143 177 S CA -0.744 57.517 58.200 0.101 0.000 0.891 177 S CB 1.546 64.783 63.200 0.062 0.000 1.105 177 S HN 0.747 nan 8.310 nan 0.000 0.468 178 I N 2.535 123.183 120.570 0.129 0.000 2.474 178 I HA 0.709 4.878 4.170 -0.003 0.000 0.294 178 I C -0.238 175.953 176.117 0.123 0.000 1.005 178 I CA -0.514 60.880 61.300 0.156 0.000 1.113 178 I CB 2.319 40.387 38.000 0.113 0.000 1.289 178 I HN 0.927 nan 8.210 nan 0.000 0.436 179 S N 4.698 120.493 115.700 0.158 0.000 2.536 179 S HA 0.671 5.139 4.470 -0.003 0.000 0.271 179 S C -1.477 173.274 174.600 0.252 0.000 1.134 179 S CA -0.773 57.523 58.200 0.160 0.000 0.897 179 S CB 2.009 65.276 63.200 0.112 0.000 1.094 179 S HN 0.559 nan 8.310 nan 0.000 0.473 180 Y N 0.786 121.147 120.300 0.101 0.000 2.421 180 Y HA 0.615 5.164 4.550 -0.002 0.000 0.339 180 Y C -1.234 174.752 175.900 0.144 0.000 0.996 180 Y CA -0.796 57.367 58.100 0.104 0.000 1.046 180 Y CB 1.924 40.426 38.460 0.071 0.000 1.226 180 Y HN 0.905 nan 8.280 nan 0.000 0.445 181 E N 5.405 125.343 120.200 -0.437 0.000 2.218 181 E HA 0.253 4.601 4.350 -0.003 0.000 0.263 181 E C -2.235 174.122 176.600 -0.405 0.000 0.879 181 E CA -0.898 55.315 56.400 -0.313 0.000 0.762 181 E CB 2.462 32.100 29.700 -0.102 0.000 1.166 181 E HN 0.514 nan 8.360 nan 0.000 0.415 182 Y N 1.863 121.919 120.300 -0.407 0.000 2.354 182 Y HA 0.165 4.714 4.550 -0.002 0.000 0.330 182 Y C -0.459 175.445 175.900 0.007 0.000 1.011 182 Y CA -1.431 56.527 58.100 -0.237 0.000 1.099 182 Y CB 1.217 39.525 38.460 -0.252 0.000 1.179 182 Y HN 0.617 nan 8.280 nan 0.000 0.442 183 E N 4.464 124.457 120.200 -0.345 0.000 2.131 183 E HA -0.161 4.188 4.350 -0.003 0.000 0.166 183 E C 1.130 177.658 176.600 -0.119 0.000 1.514 183 E CA 2.073 58.284 56.400 -0.316 0.000 0.646 183 E CB -1.093 28.271 29.700 -0.561 0.000 1.051 183 E HN 1.264 nan 8.360 nan 0.000 0.315 184 G N 0.311 108.986 108.800 -0.208 0.000 2.498 184 G HA2 -0.376 3.583 3.960 -0.003 0.000 0.229 184 G HA3 -0.376 3.583 3.960 -0.003 0.000 0.229 184 G C 0.327 174.926 174.900 -0.501 0.000 1.156 184 G CA 0.072 44.890 45.100 -0.470 0.000 0.680 184 G HN 0.401 nan 8.290 nan 0.000 0.512 185 F N 1.444 121.314 119.950 -0.133 0.000 2.403 185 F HA 0.540 5.065 4.527 -0.003 0.000 0.320 185 F C 1.191 176.933 175.800 -0.096 0.000 1.176 185 F CA 0.899 58.871 58.000 -0.048 0.000 1.206 185 F CB 1.437 40.471 39.000 0.057 0.000 1.235 185 F HN 0.459 nan 8.300 nan 0.000 0.565 186 G N 1.558 110.467 108.800 0.181 0.000 2.684 186 G HA2 0.515 4.474 3.960 -0.003 0.000 0.289 186 G HA3 0.515 4.474 3.960 -0.003 0.000 0.289 186 G C -2.291 172.805 174.900 0.326 0.000 1.416 186 G CA -0.420 44.778 45.100 0.163 0.000 1.235 186 G HN 0.554 nan 8.290 nan 0.000 0.576 187 I N 2.278 123.013 120.570 0.275 0.000 2.474 187 I HA 0.819 4.987 4.170 -0.003 0.000 0.294 187 I C -1.021 175.187 176.117 0.152 0.000 1.005 187 I CA -0.873 60.568 61.300 0.235 0.000 1.113 187 I CB 2.115 40.243 38.000 0.213 0.000 1.289 187 I HN 0.334 nan 8.210 nan 0.000 0.436 188 V N 6.191 126.111 119.914 0.009 0.000 2.808 188 V HA 0.863 4.981 4.120 -0.003 0.000 0.308 188 V C 0.027 176.090 176.094 -0.051 0.000 1.099 188 V CA -0.446 61.803 62.300 -0.084 0.000 0.920 188 V CB 1.731 33.332 31.823 -0.370 0.000 1.014 188 V HN 0.920 nan 8.190 nan 0.000 0.425 189 G N 1.984 110.789 108.800 0.009 0.000 2.542 189 G HA2 0.874 4.833 3.960 -0.003 0.000 0.311 189 G HA3 0.874 4.833 3.960 -0.003 0.000 0.311 189 G C -1.038 173.900 174.900 0.064 0.000 1.298 189 G CA -0.238 44.895 45.100 0.055 0.000 0.973 189 G HN 1.236 nan 8.290 nan 0.000 0.487 190 A N 0.821 123.708 122.820 0.112 0.000 2.520 190 A HA 0.812 5.130 4.320 -0.003 0.000 0.298 190 A C -1.993 175.723 177.584 0.220 0.000 1.051 190 A CA -0.640 51.465 52.037 0.113 0.000 0.690 190 A CB 1.901 20.931 19.000 0.049 0.000 1.281 190 A HN 1.484 nan 8.150 nan 0.000 0.402 191 Y N 0.382 120.674 120.300 -0.013 0.000 2.571 191 Y HA 0.683 5.231 4.550 -0.003 0.000 0.341 191 Y C -0.173 175.572 175.900 -0.258 0.000 1.076 191 Y CA -0.131 57.940 58.100 -0.048 0.000 1.029 191 Y CB 2.094 40.520 38.460 -0.056 0.000 1.308 191 Y HN 1.448 nan 8.280 nan 0.000 0.461 192 G N 1.845 109.841 108.800 -1.341 0.000 2.733 192 G HA2 0.724 4.682 3.960 -0.003 0.000 0.297 192 G HA3 0.724 4.682 3.960 -0.003 0.000 0.297 192 G C -2.285 171.844 174.900 -1.285 0.000 1.452 192 G CA -0.235 43.896 45.100 -1.614 0.000 0.940 192 G HN 1.067 nan 8.290 nan 0.000 0.547 193 A N -0.118 122.204 122.820 -0.829 0.000 2.454 193 A HA 1.104 5.423 4.320 -0.003 0.000 0.302 193 A C -0.149 177.488 177.584 0.089 0.000 1.079 193 A CA -0.061 51.810 52.037 -0.277 0.000 0.731 193 A CB 1.906 20.796 19.000 -0.183 0.000 1.299 193 A HN 2.497 nan 8.150 nan 0.000 0.413 194 A N 1.022 123.897 122.820 0.091 0.000 2.612 194 A HA 0.674 4.992 4.320 -0.003 0.000 0.293 194 A C -1.615 176.019 177.584 0.084 0.000 1.075 194 A CA -0.709 51.440 52.037 0.187 0.000 0.680 194 A CB 0.890 20.137 19.000 0.412 0.000 1.279 194 A HN 0.696 nan 8.150 nan 0.000 0.411 195 D N 1.241 121.721 120.400 0.133 0.000 2.382 195 D HA 0.326 4.964 4.640 -0.003 0.000 0.245 195 D C 0.134 176.519 176.300 0.142 0.000 1.120 195 D CA 0.459 54.518 54.000 0.097 0.000 0.890 195 D CB 0.636 41.489 40.800 0.088 0.000 1.201 195 D HN 0.406 nan 8.370 nan 0.000 0.433 196 R N 0.505 121.049 120.500 0.074 0.000 2.410 196 R HA 0.309 4.647 4.340 -0.003 0.000 0.288 196 R C 0.504 176.845 176.300 0.069 0.000 1.051 196 R CA -0.532 55.619 56.100 0.086 0.000 1.021 196 R CB 0.807 31.110 30.300 0.004 0.000 1.032 196 R HN 0.464 nan 8.270 nan 0.000 0.481 197 T N -0.370 114.224 114.554 0.068 0.000 2.828 197 T HA 0.051 4.400 4.350 -0.003 0.000 0.290 197 T C 1.167 175.897 174.700 0.051 0.000 1.019 197 T CA -0.859 61.270 62.100 0.049 0.000 1.031 197 T CB 0.671 69.559 68.868 0.034 0.000 1.001 197 T HN 0.393 nan 8.240 nan 0.000 0.531 198 N N 0.038 118.763 118.700 0.041 0.000 2.060 198 N HA -0.124 4.614 4.740 -0.003 0.000 0.195 198 N C 1.609 177.148 175.510 0.049 0.000 1.028 198 N CA 1.056 54.130 53.050 0.040 0.000 0.861 198 N CB -0.786 37.719 38.487 0.031 0.000 1.029 198 N HN 0.614 nan 8.380 nan 0.000 0.428 199 L N 1.407 122.661 121.223 0.051 0.000 2.201 199 L HA -0.102 4.237 4.340 -0.003 0.000 0.212 199 L C 1.980 178.907 176.870 0.094 0.000 1.105 199 L CA 1.493 56.368 54.840 0.059 0.000 0.775 199 L CB -0.334 41.753 42.059 0.048 0.000 0.913 199 L HN 0.192 nan 8.230 nan 0.000 0.440 200 Q N -0.887 118.984 119.800 0.118 0.000 2.187 200 Q HA -0.147 4.191 4.340 -0.003 0.000 0.199 200 Q C 1.968 178.058 176.000 0.151 0.000 0.957 200 Q CA 1.430 57.348 55.803 0.192 0.000 0.857 200 Q CB 0.047 28.884 28.738 0.166 0.000 0.929 200 Q HN 0.617 nan 8.270 nan 0.000 0.453 201 E N 0.693 120.948 120.200 0.092 0.000 2.072 201 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 201 E C 1.488 178.129 176.600 0.069 0.000 0.985 201 E CA 0.946 57.388 56.400 0.070 0.000 0.801 201 E CB -0.037 29.692 29.700 0.049 0.000 0.750 201 E HN 0.258 nan 8.360 nan 0.000 0.452 202 A N 1.131 123.990 122.820 0.064 0.000 2.261 202 A HA -0.042 4.277 4.320 -0.003 0.000 0.208 202 A C 0.512 178.129 177.584 0.055 0.000 1.223 202 A CA 0.279 52.347 52.037 0.051 0.000 0.833 202 A CB 0.020 19.044 19.000 0.042 0.000 0.830 202 A HN 0.029 nan 8.150 nan 0.000 0.483 203 Q N -0.354 119.492 119.800 0.076 0.000 2.261 203 Q HA 0.246 4.584 4.340 -0.003 0.000 0.252 203 Q C -1.788 174.248 176.000 0.060 0.000 0.915 203 Q CA -2.159 53.686 55.803 0.071 0.000 0.915 203 Q CB 0.884 29.687 28.738 0.108 0.000 1.204 203 Q HN 0.137 nan 8.270 nan 0.000 0.421 204 P HA -0.098 nan 4.420 nan 0.000 0.218 204 P C -0.167 177.156 177.300 0.038 0.000 1.148 204 P CA 1.235 64.355 63.100 0.033 0.000 0.822 204 P CB 0.292 32.005 31.700 0.021 0.000 0.784 205 L N -0.992 120.256 121.223 0.041 0.000 2.313 205 L HA 0.681 5.020 4.340 -0.003 0.000 0.283 205 L C 0.336 177.268 176.870 0.104 0.000 1.013 205 L CA -0.605 54.265 54.840 0.050 0.000 0.816 205 L CB 1.303 43.373 42.059 0.017 0.000 1.236 205 L HN 0.022 nan 8.230 nan 0.000 0.419 206 G N 2.105 110.969 108.800 0.107 0.000 3.434 206 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.686 206 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.686 206 G C -1.458 173.501 174.900 0.098 0.000 1.099 206 G CA -0.904 44.280 45.100 0.140 0.000 0.931 206 G HN 0.645 nan 8.290 nan 0.000 0.520 207 N N 0.924 119.662 118.700 0.063 0.000 2.399 207 N HA 0.882 5.620 4.740 -0.003 0.000 0.284 207 N C 0.356 175.881 175.510 0.025 0.000 1.025 207 N CA 1.230 54.306 53.050 0.043 0.000 0.885 207 N CB 1.812 40.321 38.487 0.037 0.000 1.339 207 N HN 2.025 nan 8.380 nan 0.000 0.487 208 G N 1.639 110.450 108.800 0.019 0.000 2.369 208 G HA2 0.054 4.013 3.960 -0.003 0.000 0.307 208 G HA3 0.054 4.013 3.960 -0.003 0.000 0.307 208 G C -0.673 174.226 174.900 -0.001 0.000 1.327 208 G CA -0.625 44.477 45.100 0.004 0.000 0.963 208 G HN 0.413 nan 8.290 nan 0.000 0.590 209 K N -0.688 119.709 120.400 -0.005 0.000 2.402 209 K HA 0.233 4.551 4.320 -0.003 0.000 0.204 209 K C 0.141 176.732 176.600 -0.015 0.000 1.056 209 K CA 0.037 56.323 56.287 -0.001 0.000 1.069 209 K CB 0.848 33.355 32.500 0.012 0.000 0.888 209 K HN 0.258 nan 8.250 nan 0.000 0.546 210 K N 1.049 121.425 120.400 -0.040 0.000 2.507 210 K HA 0.423 4.742 4.320 -0.003 0.000 0.251 210 K C -1.736 174.783 176.600 -0.136 0.000 0.943 210 K CA -0.314 55.937 56.287 -0.061 0.000 0.794 210 K CB 1.938 34.425 32.500 -0.022 0.000 1.188 210 K HN 0.027 nan 8.250 nan 0.000 0.428 211 A N 3.714 126.382 122.820 -0.253 0.000 2.304 211 A HA 0.638 4.956 4.320 -0.003 0.000 0.323 211 A C -1.012 176.374 177.584 -0.331 0.000 1.195 211 A CA -0.517 51.260 52.037 -0.433 0.000 0.826 211 A CB 0.666 19.061 19.000 -1.009 0.000 1.184 211 A HN 0.783 nan 8.150 nan 0.000 0.496 212 E N 0.792 120.864 120.200 -0.214 0.000 2.312 212 E HA 0.571 4.920 4.350 -0.003 0.000 0.267 212 E C -1.368 175.199 176.600 -0.055 0.000 0.894 212 E CA -0.615 55.720 56.400 -0.108 0.000 0.773 212 E CB 2.321 32.070 29.700 0.082 0.000 1.241 212 E HN 0.674 nan 8.360 nan 0.000 0.432 213 Q N 2.295 122.072 119.800 -0.038 0.000 2.263 213 Q HA 0.306 4.645 4.340 -0.003 0.000 0.262 213 Q C -1.645 174.435 176.000 0.133 0.000 0.984 213 Q CA -0.744 55.072 55.803 0.023 0.000 0.813 213 Q CB 1.874 30.643 28.738 0.052 0.000 1.299 213 Q HN 0.553 nan 8.270 nan 0.000 0.428 214 W N 1.702 123.016 121.300 0.023 0.000 2.936 214 W HA 0.924 5.583 4.660 -0.002 0.000 0.338 214 W C -1.876 174.610 176.519 -0.055 0.000 1.121 214 W CA -1.055 56.321 57.345 0.053 0.000 1.209 214 W CB 1.077 30.640 29.460 0.172 0.000 1.420 214 W HN 0.706 nan 8.180 nan 0.000 0.516 215 A N 2.210 125.088 122.820 0.095 0.000 2.566 215 A HA 0.664 4.983 4.320 -0.003 0.000 0.297 215 A C -0.462 177.166 177.584 0.073 0.000 1.059 215 A CA -0.447 51.506 52.037 -0.139 0.000 0.691 215 A CB 1.310 20.197 19.000 -0.188 0.000 1.282 215 A HN 0.784 nan 8.150 nan 0.000 0.401 216 T N -0.673 113.922 114.554 0.068 0.000 2.936 216 T HA 0.846 5.195 4.350 -0.003 0.000 0.282 216 T C 0.264 174.938 174.700 -0.043 0.000 1.003 216 T CA -0.203 61.953 62.100 0.093 0.000 1.005 216 T CB 1.844 70.842 68.868 0.218 0.000 1.097 216 T HN 1.886 nan 8.240 nan 0.000 0.532 217 G N 0.236 108.975 108.800 -0.103 0.000 2.701 217 G HA2 0.637 4.595 3.960 -0.003 0.000 0.300 217 G HA3 0.637 4.595 3.960 -0.003 0.000 0.300 217 G C -1.842 173.109 174.900 0.085 0.000 1.410 217 G CA -0.833 44.133 45.100 -0.223 0.000 1.014 217 G HN 0.831 nan 8.290 nan 0.000 0.509 218 L N 1.396 122.816 121.223 0.329 0.000 2.464 218 L HA 0.690 5.029 4.340 -0.003 0.000 0.266 218 L C -0.580 176.444 176.870 0.257 0.000 0.965 218 L CA -0.754 54.284 54.840 0.329 0.000 0.833 218 L CB 2.625 44.803 42.059 0.200 0.000 1.296 218 L HN 0.799 nan 8.230 nan 0.000 0.405 219 K N 2.285 122.756 120.400 0.119 0.000 2.546 219 K HA 0.466 4.784 4.320 -0.003 0.000 0.264 219 K C -2.065 174.394 176.600 -0.235 0.000 0.937 219 K CA -0.902 55.240 56.287 -0.243 0.000 0.833 219 K CB 2.216 34.260 32.500 -0.760 0.000 1.378 219 K HN 0.314 nan 8.250 nan 0.000 0.432 220 Y N 1.563 121.551 120.300 -0.521 0.000 2.352 220 Y HA 0.408 4.956 4.550 -0.003 0.000 0.339 220 Y C -1.311 174.218 175.900 -0.618 0.000 0.992 220 Y CA -0.398 57.304 58.100 -0.664 0.000 1.100 220 Y CB 1.953 39.995 38.460 -0.696 0.000 1.192 220 Y HN 0.917 nan 8.280 nan 0.000 0.458 221 D N 4.631 124.329 120.400 -1.171 0.000 2.846 221 D HA 0.580 5.219 4.640 -0.003 0.000 0.279 221 D C -1.572 174.272 176.300 -0.761 0.000 1.222 221 D CA 0.107 53.663 54.000 -0.739 0.000 0.769 221 D CB 0.028 40.581 40.800 -0.411 0.000 1.299 221 D HN 0.733 nan 8.370 nan 0.000 0.537 222 A N 1.375 123.620 122.820 -0.958 0.000 2.602 222 A HA 0.682 5.000 4.320 -0.003 0.000 0.290 222 A C -0.082 177.350 177.584 -0.254 0.000 1.114 222 A CA -0.769 50.945 52.037 -0.539 0.000 0.683 222 A CB 0.750 19.441 19.000 -0.515 0.000 1.281 222 A HN 0.269 nan 8.150 nan 0.000 0.416 223 N N 1.401 120.012 118.700 -0.147 0.000 2.705 223 N HA -0.210 4.528 4.740 -0.003 0.000 0.255 223 N C 0.209 175.642 175.510 -0.128 0.000 1.008 223 N CA 0.757 53.763 53.050 -0.073 0.000 0.742 223 N CB -0.859 37.649 38.487 0.034 0.000 0.906 223 N HN 0.711 nan 8.380 nan 0.000 0.541 224 N N -2.533 116.013 118.700 -0.257 0.000 2.900 224 N HA -0.224 4.514 4.740 -0.003 0.000 0.240 224 N C -0.481 174.703 175.510 -0.545 0.000 0.953 224 N CA 1.624 54.377 53.050 -0.496 0.000 0.950 224 N CB -0.892 37.155 38.487 -0.734 0.000 1.102 224 N HN 0.548 nan 8.380 nan 0.000 0.593 225 I N 0.365 120.819 120.570 -0.193 0.000 2.377 225 I HA 0.291 4.459 4.170 -0.003 0.000 0.293 225 I C -0.314 175.810 176.117 0.013 0.000 0.987 225 I CA -0.800 60.502 61.300 0.002 0.000 1.185 225 I CB 1.295 39.400 38.000 0.175 0.000 1.341 225 I HN -0.043 nan 8.210 nan 0.000 0.455 226 Y N 7.142 127.391 120.300 -0.085 0.000 2.332 226 Y HA 0.653 5.202 4.550 -0.003 0.000 0.326 226 Y C -1.379 174.494 175.900 -0.045 0.000 0.978 226 Y CA -0.575 57.458 58.100 -0.112 0.000 1.205 226 Y CB 1.032 39.398 38.460 -0.157 0.000 1.131 226 Y HN 0.408 nan 8.280 nan 0.000 0.462 227 L N 5.361 126.373 121.223 -0.352 0.000 2.342 227 L HA 1.007 5.346 4.340 -0.003 0.000 0.271 227 L C -0.709 175.912 176.870 -0.415 0.000 1.008 227 L CA -0.945 53.766 54.840 -0.215 0.000 0.818 227 L CB 2.068 44.076 42.059 -0.084 0.000 1.296 227 L HN 0.706 nan 8.230 nan 0.000 0.427 228 A N 1.785 124.508 122.820 -0.161 0.000 2.589 228 A HA 0.919 5.238 4.320 -0.003 0.000 0.296 228 A C -1.627 175.988 177.584 0.052 0.000 1.062 228 A CA -0.251 51.731 52.037 -0.091 0.000 0.686 228 A CB 1.754 20.726 19.000 -0.046 0.000 1.282 228 A HN 0.797 nan 8.150 nan 0.000 0.404 229 A N 1.394 124.279 122.820 0.109 0.000 2.449 229 A HA 0.849 5.167 4.320 -0.003 0.000 0.302 229 A C -0.859 176.794 177.584 0.116 0.000 1.048 229 A CA -0.614 51.485 52.037 0.103 0.000 0.708 229 A CB 1.231 20.286 19.000 0.092 0.000 1.274 229 A HN 0.846 nan 8.150 nan 0.000 0.410 230 N N 0.162 118.905 118.700 0.071 0.000 2.310 230 N HA 0.506 5.244 4.740 -0.003 0.000 0.292 230 N C -2.018 173.528 175.510 0.060 0.000 1.049 230 N CA -0.351 52.720 53.050 0.034 0.000 0.849 230 N CB 2.198 40.670 38.487 -0.025 0.000 1.532 230 N HN 0.654 nan 8.380 nan 0.000 0.479 231 Y N 1.262 121.501 120.300 -0.101 0.000 2.376 231 Y HA 0.734 5.282 4.550 -0.003 0.000 0.340 231 Y C -0.535 175.148 175.900 -0.362 0.000 0.965 231 Y CA -0.598 57.398 58.100 -0.172 0.000 1.078 231 Y CB 1.533 39.934 38.460 -0.098 0.000 1.193 231 Y HN 0.540 nan 8.280 nan 0.000 0.452 232 G N 4.367 112.477 108.800 -1.149 0.000 2.659 232 G HA2 0.595 4.554 3.960 -0.003 0.000 0.296 232 G HA3 0.595 4.554 3.960 -0.003 0.000 0.296 232 G C -1.864 172.262 174.900 -1.289 0.000 1.369 232 G CA -0.901 43.445 45.100 -1.257 0.000 0.937 232 G HN 0.591 nan 8.290 nan 0.000 0.485 233 E N -0.552 118.847 120.200 -1.335 0.000 2.343 233 E HA 0.683 5.031 4.350 -0.003 0.000 0.270 233 E C -0.943 175.435 176.600 -0.369 0.000 0.895 233 E CA -0.887 55.096 56.400 -0.695 0.000 0.767 233 E CB 2.729 32.171 29.700 -0.430 0.000 1.248 233 E HN 0.642 nan 8.360 nan 0.000 0.440 234 T N -0.251 114.220 114.554 -0.138 0.000 2.971 234 T HA 0.517 4.865 4.350 -0.003 0.000 0.304 234 T C -0.762 173.935 174.700 -0.005 0.000 1.038 234 T CA -1.151 60.921 62.100 -0.048 0.000 1.007 234 T CB 1.176 70.021 68.868 -0.039 0.000 1.055 234 T HN 0.173 nan 8.240 nan 0.000 0.451 235 R N 3.123 123.624 120.500 0.001 0.000 2.346 235 R HA 0.423 4.761 4.340 -0.003 0.000 0.311 235 R C 0.183 176.431 176.300 -0.086 0.000 0.983 235 R CA -0.692 55.400 56.100 -0.014 0.000 0.880 235 R CB 0.407 30.711 30.300 0.006 0.000 1.100 235 R HN 0.882 nan 8.270 nan 0.000 0.453 236 N N 0.690 119.354 118.700 -0.061 0.000 2.686 236 N HA -0.266 4.473 4.740 -0.003 0.000 0.249 236 N C 0.274 175.616 175.510 -0.280 0.000 1.082 236 N CA 1.397 54.381 53.050 -0.111 0.000 0.725 236 N CB -0.811 37.592 38.487 -0.141 0.000 1.009 236 N HN 0.775 nan 8.380 nan 0.000 0.545 237 A N -1.439 121.284 122.820 -0.161 0.000 1.988 237 A HA 0.177 4.495 4.320 -0.003 0.000 0.198 237 A C 0.949 178.642 177.584 0.182 0.000 1.507 237 A CA 0.607 52.534 52.037 -0.184 0.000 0.901 237 A CB 0.075 18.962 19.000 -0.188 0.000 1.007 237 A HN 0.199 nan 8.150 nan 0.000 0.502 238 T N 3.793 118.446 114.554 0.165 0.000 2.853 238 T HA 0.407 4.756 4.350 -0.003 0.000 0.298 238 T C -2.689 172.089 174.700 0.129 0.000 0.978 238 T CA -0.488 61.664 62.100 0.087 0.000 1.152 238 T CB 0.794 69.684 68.868 0.037 0.000 0.914 238 T HN 0.145 nan 8.240 nan 0.000 0.539 239 P HA 0.415 nan 4.420 nan 0.000 0.281 239 P C -0.595 176.514 177.300 -0.319 0.000 1.252 239 P CA -0.492 62.364 63.100 -0.406 0.000 0.778 239 P CB 0.297 31.717 31.700 -0.466 0.000 0.895 240 I N -1.150 119.255 120.570 -0.275 0.000 2.828 240 I HA 0.748 4.916 4.170 -0.003 0.000 0.302 240 I C -0.976 175.061 176.117 -0.134 0.000 1.101 240 I CA -0.709 60.506 61.300 -0.141 0.000 1.031 240 I CB 2.702 40.668 38.000 -0.057 0.000 1.231 240 I HN 0.031 nan 8.210 nan 0.000 0.427 241 T N 2.859 117.371 114.554 -0.069 0.000 2.881 241 T HA 0.302 4.651 4.350 -0.003 0.000 0.290 241 T C -0.625 174.076 174.700 0.001 0.000 1.000 241 T CA -0.458 61.611 62.100 -0.050 0.000 0.978 241 T CB 1.090 69.925 68.868 -0.056 0.000 0.997 241 T HN 0.627 nan 8.240 nan 0.000 0.443 242 N N 2.578 121.289 118.700 0.019 0.000 2.521 242 N HA 0.156 4.894 4.740 -0.003 0.000 0.236 242 N C 0.877 176.428 175.510 0.067 0.000 1.067 242 N CA -0.264 52.833 53.050 0.079 0.000 0.939 242 N CB 0.669 39.208 38.487 0.087 0.000 1.201 242 N HN 0.499 nan 8.380 nan 0.000 0.511 243 K N 2.049 122.470 120.400 0.034 0.000 2.442 243 K HA -0.035 4.283 4.320 -0.003 0.000 0.198 243 K C 0.618 177.120 176.600 -0.164 0.000 1.042 243 K CA 0.877 57.108 56.287 -0.092 0.000 0.958 243 K CB 0.130 32.523 32.500 -0.179 0.000 0.766 243 K HN 0.445 nan 8.250 nan 0.000 0.474 244 F N 0.165 120.116 119.950 0.002 0.000 2.615 244 F HA -0.049 4.476 4.527 -0.003 0.000 0.297 244 F C 1.841 177.642 175.800 0.002 0.000 1.124 244 F CA 0.753 58.756 58.000 0.004 0.000 1.451 244 F CB 0.447 39.451 39.000 0.007 0.000 1.103 244 F HN 0.013 nan 8.300 nan 0.000 0.569 245 T N -5.461 109.180 114.554 0.144 0.000 3.130 245 T HA 0.191 4.539 4.350 -0.003 0.000 0.288 245 T C 0.333 175.057 174.700 0.040 0.000 0.936 245 T CA -0.133 62.018 62.100 0.085 0.000 0.897 245 T CB -0.702 68.215 68.868 0.081 0.000 1.178 245 T HN 0.160 nan 8.240 nan 0.000 0.543 246 N N 1.131 119.844 118.700 0.021 0.000 2.741 246 N HA -0.142 4.597 4.740 -0.003 0.000 0.250 246 N C -0.726 174.782 175.510 -0.003 0.000 1.115 246 N CA 1.001 54.050 53.050 -0.001 0.000 0.724 246 N CB -1.648 36.836 38.487 -0.005 0.000 1.090 246 N HN 0.524 nan 8.380 nan 0.000 0.558 247 T N -0.125 114.433 114.554 0.006 0.000 2.889 247 T HA 0.595 4.943 4.350 -0.003 0.000 0.291 247 T C 0.597 175.280 174.700 -0.028 0.000 0.995 247 T CA -0.204 61.894 62.100 -0.003 0.000 1.092 247 T CB 1.712 70.588 68.868 0.014 0.000 0.954 247 T HN 0.307 nan 8.240 nan 0.000 0.506 248 S N 0.566 116.235 115.700 -0.052 0.000 2.697 248 S HA 1.004 5.472 4.470 -0.003 0.000 0.289 248 S C -0.027 174.493 174.600 -0.133 0.000 1.149 248 S CA -0.166 57.970 58.200 -0.106 0.000 0.850 248 S CB 2.012 65.132 63.200 -0.132 0.000 1.151 248 S HN 1.279 nan 8.310 nan 0.000 0.491 249 G N -0.118 108.520 108.800 -0.270 0.000 2.470 249 G HA2 0.352 4.311 3.960 -0.003 0.000 0.145 249 G HA3 0.352 4.311 3.960 -0.003 0.000 0.145 249 G C -1.968 172.544 174.900 -0.646 0.000 1.223 249 G CA -0.616 44.295 45.100 -0.315 0.000 1.058 249 G HN 0.816 nan 8.290 nan 0.000 0.469 250 F N 0.824 120.772 119.950 -0.002 0.000 2.613 250 F HA 0.775 5.301 4.527 -0.002 0.000 0.314 250 F C 0.498 176.292 175.800 -0.011 0.000 1.075 250 F CA -0.285 57.708 58.000 -0.012 0.000 0.945 250 F CB 2.477 41.481 39.000 0.007 0.000 1.310 250 F HN 0.741 nan 8.300 nan 0.000 0.467 251 A N 1.648 124.573 122.820 0.175 0.000 2.276 251 A HA 0.312 4.631 4.320 -0.003 0.000 0.300 251 A C 0.844 178.480 177.584 0.087 0.000 1.235 251 A CA -0.528 51.566 52.037 0.096 0.000 0.867 251 A CB 0.113 19.149 19.000 0.060 0.000 1.137 251 A HN 0.873 nan 8.150 nan 0.000 0.527 252 N N 1.079 119.820 118.700 0.068 0.000 2.137 252 N HA -0.098 4.641 4.740 -0.003 0.000 0.190 252 N C 0.079 175.611 175.510 0.037 0.000 1.017 252 N CA 1.333 54.412 53.050 0.048 0.000 0.859 252 N CB 0.065 38.578 38.487 0.043 0.000 1.002 252 N HN 0.632 nan 8.380 nan 0.000 0.428 253 K N -0.010 120.413 120.400 0.038 0.000 2.501 253 K HA 0.251 4.569 4.320 -0.003 0.000 0.252 253 K C -1.009 175.606 176.600 0.025 0.000 0.934 253 K CA -0.431 55.875 56.287 0.033 0.000 0.797 253 K CB 2.441 34.966 32.500 0.041 0.000 1.270 253 K HN -0.009 nan 8.250 nan 0.000 0.431 254 T N -0.483 114.073 114.554 0.004 0.000 2.893 254 T HA 0.432 4.781 4.350 -0.003 0.000 0.293 254 T C -0.662 174.006 174.700 -0.054 0.000 1.027 254 T CA -0.937 61.158 62.100 -0.009 0.000 0.988 254 T CB 1.835 70.703 68.868 -0.000 0.000 1.043 254 T HN 0.418 nan 8.240 nan 0.000 0.461 255 Q N 1.379 121.164 119.800 -0.024 0.000 2.282 255 Q HA 0.540 4.878 4.340 -0.003 0.000 0.260 255 Q C -1.254 174.720 176.000 -0.045 0.000 0.964 255 Q CA -0.844 54.943 55.803 -0.027 0.000 0.880 255 Q CB 1.513 30.327 28.738 0.127 0.000 1.286 255 Q HN 0.622 nan 8.270 nan 0.000 0.445 256 D N 2.111 122.434 120.400 -0.129 0.000 2.620 256 D HA 0.332 4.970 4.640 -0.003 0.000 0.252 256 D C -1.100 175.167 176.300 -0.055 0.000 1.207 256 D CA -0.298 53.633 54.000 -0.117 0.000 0.884 256 D CB 2.024 42.726 40.800 -0.164 0.000 1.262 256 D HN 0.148 nan 8.370 nan 0.000 0.552 257 V N 2.353 122.227 119.914 -0.067 0.000 2.495 257 V HA 0.529 4.647 4.120 -0.003 0.000 0.298 257 V C -0.461 175.515 176.094 -0.197 0.000 1.031 257 V CA -0.769 61.499 62.300 -0.054 0.000 0.871 257 V CB 2.260 34.071 31.823 -0.019 0.000 0.988 257 V HN 0.375 nan 8.190 nan 0.000 0.432 258 L N 5.901 127.053 121.223 -0.118 0.000 2.439 258 L HA 0.636 4.974 4.340 -0.003 0.000 0.270 258 L C -0.809 176.036 176.870 -0.042 0.000 0.972 258 L CA -0.115 54.641 54.840 -0.140 0.000 0.836 258 L CB 1.720 43.724 42.059 -0.091 0.000 1.255 258 L HN 0.573 nan 8.230 nan 0.000 0.404 259 L N 3.605 124.806 121.223 -0.036 0.000 2.381 259 L HA 0.850 5.188 4.340 -0.003 0.000 0.268 259 L C -0.658 176.248 176.870 0.060 0.000 0.997 259 L CA -0.779 54.091 54.840 0.049 0.000 0.818 259 L CB 2.756 44.879 42.059 0.108 0.000 1.310 259 L HN 0.194 nan 8.230 nan 0.000 0.416 260 V N 1.474 121.441 119.914 0.088 0.000 2.777 260 V HA 0.837 4.955 4.120 -0.003 0.000 0.306 260 V C -0.896 175.276 176.094 0.131 0.000 1.112 260 V CA -0.530 61.843 62.300 0.122 0.000 0.917 260 V CB 1.988 33.908 31.823 0.161 0.000 1.018 260 V HN 0.807 nan 8.190 nan 0.000 0.426 261 A N 4.478 127.381 122.820 0.137 0.000 2.381 261 A HA 0.910 5.228 4.320 -0.003 0.000 0.299 261 A C -0.926 176.745 177.584 0.145 0.000 1.049 261 A CA -0.520 51.596 52.037 0.130 0.000 0.715 261 A CB 1.726 20.787 19.000 0.102 0.000 1.222 261 A HN 0.762 nan 8.150 nan 0.000 0.428 262 Q N 0.220 120.116 119.800 0.159 0.000 2.456 262 Q HA 0.590 4.928 4.340 -0.003 0.000 0.284 262 Q C -2.014 174.066 176.000 0.134 0.000 1.061 262 Q CA -0.676 55.206 55.803 0.132 0.000 0.799 262 Q CB 2.938 31.729 28.738 0.089 0.000 1.445 262 Q HN 0.750 nan 8.270 nan 0.000 0.411 263 Y N 0.466 120.713 120.300 -0.089 0.000 2.524 263 Y HA 0.370 4.919 4.550 -0.003 0.000 0.347 263 Y C -1.468 174.235 175.900 -0.329 0.000 1.005 263 Y CA -0.626 57.330 58.100 -0.241 0.000 1.025 263 Y CB 2.383 40.619 38.460 -0.373 0.000 1.275 263 Y HN 0.559 nan 8.280 nan 0.000 0.460 264 Q N 4.242 123.496 119.800 -0.910 0.000 2.363 264 Q HA 0.433 4.771 4.340 -0.003 0.000 0.265 264 Q C -2.052 173.546 176.000 -0.670 0.000 1.032 264 Q CA -0.340 55.099 55.803 -0.607 0.000 0.746 264 Q CB 0.416 28.878 28.738 -0.459 0.000 1.237 264 Q HN 0.519 nan 8.270 nan 0.000 0.475 265 F N 2.091 121.898 119.950 -0.239 0.000 2.429 265 F HA 0.159 4.684 4.527 -0.003 0.000 0.348 265 F C 1.311 176.918 175.800 -0.323 0.000 1.109 265 F CA -0.204 57.662 58.000 -0.223 0.000 1.232 265 F CB 0.850 39.544 39.000 -0.511 0.000 1.157 265 F HN 0.592 nan 8.300 nan 0.000 0.564 266 D N 2.003 122.450 120.400 0.078 0.000 2.190 266 D HA -0.241 4.398 4.640 -0.003 0.000 0.200 266 D C 1.964 178.299 176.300 0.057 0.000 0.992 266 D CA 1.674 55.703 54.000 0.049 0.000 0.854 266 D CB -0.285 40.591 40.800 0.125 0.000 0.936 266 D HN 0.580 nan 8.370 nan 0.000 0.462 267 F N -1.302 118.707 119.950 0.097 0.000 2.661 267 F HA 0.348 4.873 4.527 -0.003 0.000 0.298 267 F C 1.568 177.317 175.800 -0.085 0.000 1.137 267 F CA 0.668 58.698 58.000 0.051 0.000 1.454 267 F CB 0.084 39.137 39.000 0.088 0.000 1.103 267 F HN -0.012 nan 8.300 nan 0.000 0.577 268 G N 0.461 108.923 108.800 -0.563 0.000 2.485 268 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.181 268 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.181 268 G C -0.512 173.998 174.900 -0.651 0.000 0.999 268 G CA -0.208 44.500 45.100 -0.654 0.000 0.721 268 G HN 0.322 nan 8.290 nan 0.000 0.486 269 L N 1.956 122.786 121.223 -0.655 0.000 2.319 269 L HA 0.726 5.064 4.340 -0.003 0.000 0.280 269 L C 0.716 177.628 176.870 0.071 0.000 1.099 269 L CA -0.446 54.295 54.840 -0.166 0.000 0.828 269 L CB 0.888 42.958 42.059 0.019 0.000 1.150 269 L HN 0.233 nan 8.230 nan 0.000 0.442 270 R N 7.186 127.744 120.500 0.097 0.000 2.402 270 R HA 0.442 4.780 4.340 -0.003 0.000 0.290 270 R C -2.619 173.762 176.300 0.135 0.000 1.321 270 R CA -1.671 54.491 56.100 0.104 0.000 1.283 270 R CB 0.715 31.094 30.300 0.132 0.000 1.111 270 R HN 0.417 nan 8.270 nan 0.000 0.578 271 P HA 0.038 nan 4.420 nan 0.000 0.272 271 P C -0.953 176.437 177.300 0.150 0.000 1.230 271 P CA -0.149 63.069 63.100 0.196 0.000 0.788 271 P CB 1.551 33.407 31.700 0.262 0.000 0.949 272 S N 1.679 117.467 115.700 0.148 0.000 2.614 272 S HA 0.566 5.034 4.470 -0.003 0.000 0.275 272 S C -1.134 173.556 174.600 0.151 0.000 1.161 272 S CA -0.739 57.541 58.200 0.133 0.000 0.969 272 S CB 0.229 63.495 63.200 0.110 0.000 1.059 272 S HN 0.151 nan 8.310 nan 0.000 0.482 273 I N 3.405 124.065 120.570 0.150 0.000 2.474 273 I HA 0.829 4.997 4.170 -0.003 0.000 0.294 273 I C 0.186 176.403 176.117 0.166 0.000 1.005 273 I CA -0.698 60.703 61.300 0.167 0.000 1.113 273 I CB 1.113 39.209 38.000 0.160 0.000 1.289 273 I HN 0.875 nan 8.210 nan 0.000 0.436 274 A N 5.530 128.461 122.820 0.186 0.000 2.520 274 A HA 0.683 5.001 4.320 -0.003 0.000 0.298 274 A C -2.074 175.559 177.584 0.083 0.000 1.051 274 A CA -0.504 51.618 52.037 0.141 0.000 0.690 274 A CB 1.911 20.999 19.000 0.147 0.000 1.281 274 A HN 0.579 nan 8.150 nan 0.000 0.402 275 Y N 0.903 121.075 120.300 -0.213 0.000 2.393 275 Y HA 0.744 5.292 4.550 -0.003 0.000 0.341 275 Y C -0.510 175.080 175.900 -0.517 0.000 0.988 275 Y CA -0.500 57.279 58.100 -0.534 0.000 1.078 275 Y CB 2.284 40.395 38.460 -0.583 0.000 1.203 275 Y HN 0.615 nan 8.280 nan 0.000 0.453 276 T N 6.967 120.643 114.554 -1.463 0.000 3.109 276 T HA 0.357 4.705 4.350 -0.003 0.000 0.311 276 T C -1.482 172.473 174.700 -1.241 0.000 1.011 276 T CA -0.918 60.412 62.100 -1.283 0.000 1.026 276 T CB 0.943 69.027 68.868 -1.307 0.000 1.047 276 T HN 0.575 nan 8.240 nan 0.000 0.448 277 K N 1.679 121.543 120.400 -0.893 0.000 2.468 277 K HA 0.677 4.995 4.320 -0.003 0.000 0.252 277 K C -1.375 175.069 176.600 -0.260 0.000 0.932 277 K CA -0.631 55.349 56.287 -0.512 0.000 0.794 277 K CB 1.845 34.101 32.500 -0.406 0.000 1.241 277 K HN 0.536 nan 8.250 nan 0.000 0.428 278 S N 3.988 119.604 115.700 -0.141 0.000 2.775 278 S HA 0.304 4.772 4.470 -0.003 0.000 0.277 278 S C -1.587 173.009 174.600 -0.008 0.000 1.156 278 S CA -0.891 57.276 58.200 -0.056 0.000 1.081 278 S CB 0.359 63.549 63.200 -0.017 0.000 1.054 278 S HN 0.586 nan 8.310 nan 0.000 0.482 279 K N 2.730 123.132 120.400 0.003 0.000 2.182 279 K HA 0.848 5.166 4.320 -0.003 0.000 0.262 279 K C -0.569 176.048 176.600 0.029 0.000 0.957 279 K CA -0.932 55.368 56.287 0.022 0.000 0.842 279 K CB 1.810 34.326 32.500 0.028 0.000 1.099 279 K HN 0.411 nan 8.250 nan 0.000 0.438 280 A N 3.336 126.177 122.820 0.035 0.000 2.304 280 A HA 0.429 4.748 4.320 -0.003 0.000 0.323 280 A C -0.894 176.711 177.584 0.036 0.000 1.195 280 A CA -0.867 51.191 52.037 0.036 0.000 0.826 280 A CB 0.738 19.762 19.000 0.040 0.000 1.184 280 A HN 0.778 nan 8.150 nan 0.000 0.496 281 K N 1.361 121.783 120.400 0.036 0.000 2.208 281 K HA 0.447 4.766 4.320 -0.003 0.000 0.247 281 K C -1.004 175.617 176.600 0.035 0.000 0.953 281 K CA -0.741 55.568 56.287 0.035 0.000 0.837 281 K CB 1.113 33.636 32.500 0.039 0.000 1.131 281 K HN 0.699 nan 8.250 nan 0.000 0.431 282 D N 0.268 120.687 120.400 0.031 0.000 2.723 282 D HA -0.137 4.501 4.640 -0.003 0.000 0.236 282 D C -0.668 175.650 176.300 0.030 0.000 1.138 282 D CA 0.596 54.614 54.000 0.029 0.000 0.676 282 D CB -1.540 39.278 40.800 0.030 0.000 1.069 282 D HN 0.078 nan 8.370 nan 0.000 0.430 283 V N 1.764 121.695 119.914 0.029 0.000 2.427 283 V HA 0.013 4.131 4.120 -0.003 0.000 0.268 283 V C 1.118 177.226 176.094 0.024 0.000 1.046 283 V CA -0.538 61.780 62.300 0.029 0.000 0.970 283 V CB 1.049 32.889 31.823 0.029 0.000 1.001 283 V HN 0.100 nan 8.190 nan 0.000 0.476 284 E N 4.617 124.833 120.200 0.026 0.000 2.498 284 E HA 0.131 4.479 4.350 -0.003 0.000 0.252 284 E C 1.077 177.686 176.600 0.015 0.000 1.025 284 E CA 0.672 57.084 56.400 0.021 0.000 0.938 284 E CB 0.045 29.760 29.700 0.025 0.000 0.947 284 E HN 1.056 nan 8.360 nan 0.000 0.478 285 G N 2.758 111.564 108.800 0.009 0.000 2.141 285 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.242 285 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.242 285 G C 0.367 175.263 174.900 -0.007 0.000 0.982 285 G CA 0.345 45.446 45.100 0.001 0.000 0.662 285 G HN 0.548 nan 8.290 nan 0.000 0.527 286 I N -1.943 118.626 120.570 -0.001 0.000 3.663 286 I HA 0.572 4.741 4.170 -0.003 0.000 0.263 286 I C 1.957 178.074 176.117 0.001 0.000 1.104 286 I CA 1.448 62.744 61.300 -0.006 0.000 1.426 286 I CB 0.035 38.037 38.000 0.002 0.000 1.771 286 I HN 1.217 nan 8.210 nan 0.000 0.402 287 G N 0.443 109.249 108.800 0.010 0.000 2.955 287 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.230 287 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.230 287 G C -1.168 173.744 174.900 0.020 0.000 1.587 287 G CA -0.118 44.991 45.100 0.014 0.000 1.216 287 G HN 0.204 nan 8.290 nan 0.000 0.527 288 D N 1.356 121.768 120.400 0.020 0.000 2.392 288 D HA 0.572 5.211 4.640 -0.003 0.000 0.228 288 D C 0.141 176.458 176.300 0.027 0.000 1.074 288 D CA 0.020 54.035 54.000 0.025 0.000 0.838 288 D CB 1.721 42.536 40.800 0.026 0.000 1.067 288 D HN 0.541 nan 8.370 nan 0.000 0.511 289 V N 1.247 121.181 119.914 0.033 0.000 2.715 289 V HA 0.472 4.591 4.120 -0.003 0.000 0.310 289 V C -0.067 176.053 176.094 0.043 0.000 1.054 289 V CA -1.055 61.269 62.300 0.040 0.000 0.928 289 V CB 2.152 34.002 31.823 0.046 0.000 1.007 289 V HN 0.266 nan 8.190 nan 0.000 0.437 290 D N 2.091 122.520 120.400 0.048 0.000 2.198 290 D HA 0.565 5.203 4.640 -0.003 0.000 0.245 290 D C 0.581 176.918 176.300 0.062 0.000 1.079 290 D CA -0.192 53.836 54.000 0.047 0.000 0.854 290 D CB 1.960 42.785 40.800 0.042 0.000 1.148 290 D HN 0.419 nan 8.370 nan 0.000 0.456 291 L N 1.074 122.336 121.223 0.065 0.000 2.362 291 L HA 0.255 4.593 4.340 -0.003 0.000 0.204 291 L C 0.044 176.984 176.870 0.116 0.000 1.060 291 L CA 0.300 55.196 54.840 0.094 0.000 0.827 291 L CB 0.325 42.447 42.059 0.105 0.000 1.027 291 L HN 0.151 nan 8.230 nan 0.000 0.474 292 V N 0.274 120.238 119.914 0.083 0.000 2.577 292 V HA 0.492 4.610 4.120 -0.003 0.000 0.303 292 V C -1.131 174.940 176.094 -0.039 0.000 1.042 292 V CA -0.617 61.737 62.300 0.089 0.000 0.872 292 V CB 1.757 33.643 31.823 0.104 0.000 0.998 292 V HN 0.195 nan 8.190 nan 0.000 0.423 293 N N 3.865 122.550 118.700 -0.025 0.000 2.812 293 N HA 0.431 5.170 4.740 -0.003 0.000 0.262 293 N C -1.642 173.843 175.510 -0.043 0.000 1.241 293 N CA -0.338 52.644 53.050 -0.114 0.000 0.854 293 N CB 1.755 40.235 38.487 -0.012 0.000 1.506 293 N HN 0.786 nan 8.380 nan 0.000 0.576 294 Y N 0.712 120.876 120.300 -0.226 0.000 2.624 294 Y HA 0.681 5.229 4.550 -0.003 0.000 0.334 294 Y C -1.845 173.950 175.900 -0.175 0.000 1.155 294 Y CA -1.276 56.708 58.100 -0.194 0.000 1.046 294 Y CB 0.622 38.847 38.460 -0.392 0.000 1.316 294 Y HN 0.063 nan 8.280 nan 0.000 0.457 295 F N 1.806 121.850 119.950 0.157 0.000 2.425 295 F HA 0.545 5.070 4.527 -0.003 0.000 0.331 295 F C 0.141 176.027 175.800 0.144 0.000 1.085 295 F CA -0.509 57.583 58.000 0.153 0.000 1.028 295 F CB 1.753 40.794 39.000 0.068 0.000 1.177 295 F HN 0.590 nan 8.300 nan 0.000 0.487 296 E N 2.401 122.797 120.200 0.328 0.000 2.234 296 E HA 0.539 4.888 4.350 -0.003 0.000 0.266 296 E C -1.936 174.772 176.600 0.181 0.000 0.877 296 E CA -0.480 56.033 56.400 0.188 0.000 0.758 296 E CB 2.131 31.977 29.700 0.243 0.000 1.170 296 E HN 0.406 nan 8.360 nan 0.000 0.415 297 V N 2.675 122.675 119.914 0.143 0.000 2.588 297 V HA 0.879 4.998 4.120 -0.003 0.000 0.304 297 V C 0.312 176.543 176.094 0.228 0.000 1.042 297 V CA -0.271 62.146 62.300 0.194 0.000 0.877 297 V CB 1.668 33.624 31.823 0.221 0.000 0.996 297 V HN 0.781 nan 8.190 nan 0.000 0.425 298 G N 2.324 111.247 108.800 0.207 0.000 2.559 298 G HA2 0.876 4.834 3.960 -0.003 0.000 0.291 298 G HA3 0.876 4.834 3.960 -0.003 0.000 0.291 298 G C -1.500 173.508 174.900 0.180 0.000 1.424 298 G CA 0.056 45.282 45.100 0.210 0.000 0.786 298 G HN 1.209 nan 8.290 nan 0.000 0.485 299 A N -0.742 122.187 122.820 0.181 0.000 2.594 299 A HA 0.953 5.271 4.320 -0.003 0.000 0.291 299 A C -0.718 176.953 177.584 0.145 0.000 1.105 299 A CA -0.552 51.581 52.037 0.160 0.000 0.694 299 A CB 1.899 21.003 19.000 0.173 0.000 1.291 299 A HN 1.223 nan 8.150 nan 0.000 0.410 300 T N 0.890 115.490 114.554 0.077 0.000 2.937 300 T HA 0.446 4.795 4.350 -0.003 0.000 0.297 300 T C -1.635 172.979 174.700 -0.144 0.000 0.991 300 T CA -0.058 62.015 62.100 -0.045 0.000 0.990 300 T CB 0.798 69.528 68.868 -0.230 0.000 0.991 300 T HN 0.504 nan 8.240 nan 0.000 0.440 301 Y N 2.999 123.137 120.300 -0.271 0.000 2.367 301 Y HA 0.460 5.009 4.550 -0.003 0.000 0.342 301 Y C -1.017 174.569 175.900 -0.522 0.000 0.979 301 Y CA -0.899 56.984 58.100 -0.361 0.000 1.161 301 Y CB 0.496 38.705 38.460 -0.418 0.000 1.155 301 Y HN 0.617 nan 8.280 nan 0.000 0.503 302 Y N 7.430 127.367 120.300 -0.605 0.000 2.595 302 Y HA 0.147 4.696 4.550 -0.003 0.000 0.347 302 Y C 0.394 176.053 175.900 -0.401 0.000 1.025 302 Y CA -0.473 57.419 58.100 -0.347 0.000 1.295 302 Y CB -0.121 38.188 38.460 -0.252 0.000 1.147 302 Y HN 0.692 nan 8.280 nan 0.000 0.515 303 F N 1.047 121.092 119.950 0.159 0.000 2.126 303 F HA -0.236 4.289 4.527 -0.003 0.000 0.299 303 F C 0.886 176.775 175.800 0.148 0.000 1.096 303 F CA 1.280 59.423 58.000 0.239 0.000 1.255 303 F CB -0.236 38.922 39.000 0.263 0.000 0.997 303 F HN 0.524 nan 8.300 nan 0.000 0.479 304 N N -1.736 117.160 118.700 0.326 0.000 3.449 304 N HA 0.091 4.829 4.740 -0.003 0.000 0.312 304 N C -0.109 175.502 175.510 0.168 0.000 1.557 304 N CA -0.576 52.588 53.050 0.189 0.000 0.864 304 N CB 0.132 38.717 38.487 0.163 0.000 1.799 304 N HN -0.050 nan 8.380 nan 0.000 0.554 305 K N -0.909 119.538 120.400 0.080 0.000 2.515 305 K HA 0.090 4.409 4.320 -0.003 0.000 0.196 305 K C -0.022 176.602 176.600 0.041 0.000 1.038 305 K CA 1.395 57.702 56.287 0.033 0.000 0.967 305 K CB -0.407 32.084 32.500 -0.015 0.000 0.780 305 K HN 0.465 nan 8.250 nan 0.000 0.483 306 N N -0.702 118.033 118.700 0.057 0.000 2.463 306 N HA 0.114 4.852 4.740 -0.003 0.000 0.183 306 N C -0.373 175.120 175.510 -0.030 0.000 1.064 306 N CA -0.091 52.924 53.050 -0.059 0.000 0.879 306 N CB 0.449 38.913 38.487 -0.040 0.000 1.148 306 N HN 0.029 nan 8.380 nan 0.000 0.451 307 M N 0.674 120.377 119.600 0.171 0.000 2.465 307 M HA 0.465 4.944 4.480 -0.003 0.000 0.316 307 M C -1.534 175.036 176.300 0.450 0.000 1.121 307 M CA -0.602 54.863 55.300 0.274 0.000 0.934 307 M CB 1.824 34.570 32.600 0.243 0.000 1.692 307 M HN 0.074 nan 8.290 nan 0.000 0.444 308 S N 1.019 116.978 115.700 0.431 0.000 2.565 308 S HA 0.946 5.415 4.470 -0.003 0.000 0.269 308 S C -1.077 173.751 174.600 0.380 0.000 1.153 308 S CA -0.796 57.629 58.200 0.375 0.000 0.835 308 S CB 1.547 64.745 63.200 -0.003 0.000 1.122 308 S HN 0.821 nan 8.310 nan 0.000 0.462 309 T N -0.555 114.192 114.554 0.321 0.000 2.906 309 T HA 0.854 5.203 4.350 -0.003 0.000 0.295 309 T C -1.318 173.487 174.700 0.175 0.000 1.075 309 T CA -0.838 61.386 62.100 0.206 0.000 1.005 309 T CB 1.348 70.370 68.868 0.256 0.000 1.136 309 T HN 1.581 nan 8.240 nan 0.000 0.498 310 Y N -1.396 118.943 120.300 0.066 0.000 2.558 310 Y HA 0.722 5.270 4.550 -0.003 0.000 0.333 310 Y C -1.852 174.103 175.900 0.092 0.000 1.125 310 Y CA -1.627 56.502 58.100 0.048 0.000 1.039 310 Y CB 0.666 39.127 38.460 0.001 0.000 1.331 310 Y HN 0.586 nan 8.280 nan 0.000 0.456 311 V N 2.326 122.415 119.914 0.292 0.000 2.628 311 V HA 0.580 4.699 4.120 -0.003 0.000 0.306 311 V C -1.203 175.093 176.094 0.337 0.000 1.045 311 V CA -0.510 61.948 62.300 0.263 0.000 0.905 311 V CB 1.724 33.652 31.823 0.175 0.000 0.997 311 V HN 0.828 nan 8.190 nan 0.000 0.436 312 D N 1.997 122.617 120.400 0.366 0.000 2.602 312 D HA 0.279 4.917 4.640 -0.003 0.000 0.245 312 D C -1.895 174.665 176.300 0.434 0.000 1.325 312 D CA -0.329 53.901 54.000 0.382 0.000 0.952 312 D CB 1.557 42.590 40.800 0.388 0.000 1.317 312 D HN 0.460 nan 8.370 nan 0.000 0.577 313 Y N 5.312 125.721 120.300 0.182 0.000 2.328 313 Y HA 0.451 5.000 4.550 -0.003 0.000 0.337 313 Y C -0.999 174.908 175.900 0.011 0.000 0.966 313 Y CA -1.245 56.916 58.100 0.101 0.000 1.136 313 Y CB 0.643 39.158 38.460 0.092 0.000 1.170 313 Y HN 0.258 nan 8.280 nan 0.000 0.470 314 I N 8.432 128.824 120.570 -0.296 0.000 2.315 314 I HA 0.234 4.402 4.170 -0.003 0.000 0.291 314 I C -0.165 175.548 176.117 -0.672 0.000 1.006 314 I CA -0.634 60.312 61.300 -0.591 0.000 1.265 314 I CB 0.975 38.430 38.000 -0.909 0.000 1.387 314 I HN 0.585 nan 8.210 nan 0.000 0.475 315 I N 6.136 126.388 120.570 -0.530 0.000 2.282 315 I HA 0.133 4.301 4.170 -0.003 0.000 0.290 315 I C 0.561 176.619 176.117 -0.100 0.000 1.090 315 I CA -0.334 60.766 61.300 -0.333 0.000 1.231 315 I CB -0.051 37.817 38.000 -0.220 0.000 1.434 315 I HN 0.421 nan 8.210 nan 0.000 0.487 316 N N 5.552 124.180 118.700 -0.120 0.000 2.399 316 N HA 0.040 4.778 4.740 -0.003 0.000 0.259 316 N C 0.891 176.422 175.510 0.034 0.000 1.160 316 N CA 0.112 53.128 53.050 -0.058 0.000 0.946 316 N CB 0.806 39.248 38.487 -0.075 0.000 1.156 316 N HN 0.407 nan 8.380 nan 0.000 0.489 317 Q N 2.484 122.334 119.800 0.084 0.000 2.472 317 Q HA 0.084 4.423 4.340 -0.003 0.000 0.208 317 Q C 0.339 176.387 176.000 0.080 0.000 0.958 317 Q CA 0.150 56.016 55.803 0.105 0.000 0.932 317 Q CB 0.449 29.286 28.738 0.166 0.000 1.007 317 Q HN 0.609 nan 8.270 nan 0.000 0.508 318 I N 3.282 123.894 120.570 0.070 0.000 2.710 318 I HA -0.118 4.050 4.170 -0.003 0.000 0.286 318 I C 0.631 176.790 176.117 0.069 0.000 1.181 318 I CA 0.180 61.523 61.300 0.072 0.000 1.430 318 I CB 0.007 38.057 38.000 0.083 0.000 1.367 318 I HN 0.177 nan 8.210 nan 0.000 0.577 319 D N 3.059 123.500 120.400 0.069 0.000 2.387 319 D HA 0.232 4.870 4.640 -0.003 0.000 0.255 319 D C 0.692 177.036 176.300 0.073 0.000 1.081 319 D CA -0.651 53.388 54.000 0.065 0.000 0.994 319 D CB 0.919 41.753 40.800 0.057 0.000 1.127 319 D HN 0.357 nan 8.370 nan 0.000 0.513 320 S N -0.517 115.224 115.700 0.069 0.000 2.447 320 S HA -0.088 4.380 4.470 -0.003 0.000 0.233 320 S C 0.215 174.875 174.600 0.100 0.000 1.006 320 S CA 0.838 59.085 58.200 0.078 0.000 0.957 320 S CB -0.312 62.927 63.200 0.066 0.000 0.773 320 S HN 0.530 nan 8.310 nan 0.000 0.507 321 D N 1.364 121.816 120.400 0.087 0.000 2.525 321 D HA 0.141 4.779 4.640 -0.003 0.000 0.229 321 D C -0.006 176.346 176.300 0.087 0.000 1.202 321 D CA -0.158 53.894 54.000 0.087 0.000 0.828 321 D CB -0.113 40.716 40.800 0.047 0.000 1.008 321 D HN 0.126 nan 8.370 nan 0.000 0.493 322 N N 1.643 120.416 118.700 0.121 0.000 2.412 322 N HA -0.094 4.644 4.740 -0.003 0.000 0.258 322 N C 1.206 176.813 175.510 0.160 0.000 1.236 322 N CA 0.305 53.429 53.050 0.123 0.000 0.882 322 N CB 0.807 39.371 38.487 0.129 0.000 1.066 322 N HN -0.032 nan 8.380 nan 0.000 0.465 323 K N 3.476 123.923 120.400 0.078 0.000 2.147 323 K HA -0.070 4.248 4.320 -0.003 0.000 0.205 323 K C 1.479 178.158 176.600 0.130 0.000 1.049 323 K CA 1.027 57.318 56.287 0.006 0.000 0.936 323 K CB 0.045 32.534 32.500 -0.018 0.000 0.722 323 K HN 0.611 nan 8.250 nan 0.000 0.446 324 L N -0.945 120.400 121.223 0.204 0.000 2.529 324 L HA 0.083 4.421 4.340 -0.003 0.000 0.223 324 L C 1.047 178.090 176.870 0.289 0.000 1.113 324 L CA 0.512 55.494 54.840 0.237 0.000 0.861 324 L CB 0.169 42.302 42.059 0.123 0.000 1.012 324 L HN 0.365 nan 8.230 nan 0.000 0.461 325 G N 0.167 109.161 108.800 0.323 0.000 2.134 325 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.209 325 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.209 325 G C 0.157 175.083 174.900 0.044 0.000 0.993 325 G CA -0.168 44.995 45.100 0.104 0.000 0.669 325 G HN 0.031 nan 8.290 nan 0.000 0.519 326 V N 1.477 121.446 119.914 0.092 0.000 2.493 326 V HA 0.438 4.556 4.120 -0.003 0.000 0.292 326 V C 1.718 177.858 176.094 0.078 0.000 1.016 326 V CA 0.532 62.879 62.300 0.080 0.000 1.097 326 V CB 0.734 32.617 31.823 0.100 0.000 0.947 326 V HN 0.914 nan 8.190 nan 0.000 0.479 327 G N 3.940 112.778 108.800 0.063 0.000 2.265 327 G HA2 0.177 4.136 3.960 -0.003 0.000 0.240 327 G HA3 0.177 4.136 3.960 -0.003 0.000 0.240 327 G C 0.964 175.917 174.900 0.089 0.000 1.270 327 G CA 0.332 45.471 45.100 0.064 0.000 0.901 327 G HN 1.054 nan 8.290 nan 0.000 0.507 328 S N 0.849 116.595 115.700 0.077 0.000 2.524 328 S HA 0.118 4.586 4.470 -0.003 0.000 0.215 328 S C 0.322 174.961 174.600 0.065 0.000 0.986 328 S CA -0.272 57.973 58.200 0.075 0.000 0.911 328 S CB 0.377 63.620 63.200 0.071 0.000 0.805 328 S HN 0.471 nan 8.310 nan 0.000 0.501 329 D N 2.581 123.023 120.400 0.069 0.000 2.312 329 D HA 0.381 5.019 4.640 -0.003 0.000 0.248 329 D C -0.612 175.725 176.300 0.061 0.000 1.086 329 D CA -0.185 53.856 54.000 0.068 0.000 0.948 329 D CB 0.907 41.751 40.800 0.074 0.000 1.162 329 D HN 0.214 nan 8.370 nan 0.000 0.446 330 D N -0.198 120.241 120.400 0.064 0.000 2.382 330 D HA 0.276 4.914 4.640 -0.003 0.000 0.240 330 D C -0.261 176.095 176.300 0.093 0.000 1.146 330 D CA 0.502 54.534 54.000 0.053 0.000 0.897 330 D CB 0.653 41.544 40.800 0.152 0.000 1.197 330 D HN -0.004 nan 8.370 nan 0.000 0.432 331 T N 0.401 114.984 114.554 0.049 0.000 2.921 331 T HA 0.494 4.843 4.350 -0.003 0.000 0.297 331 T C -0.849 173.935 174.700 0.140 0.000 1.013 331 T CA -0.688 61.457 62.100 0.075 0.000 0.990 331 T CB 1.255 70.109 68.868 -0.023 0.000 1.023 331 T HN 0.058 nan 8.240 nan 0.000 0.447 332 V N 1.670 121.743 119.914 0.264 0.000 2.555 332 V HA 0.935 5.053 4.120 -0.003 0.000 0.302 332 V C -0.110 176.194 176.094 0.351 0.000 1.038 332 V CA -1.065 61.446 62.300 0.351 0.000 0.887 332 V CB 1.544 33.550 31.823 0.306 0.000 0.991 332 V HN 1.075 nan 8.190 nan 0.000 0.434 333 A N 3.759 126.794 122.820 0.359 0.000 2.343 333 A HA 0.863 5.182 4.320 -0.003 0.000 0.308 333 A C -0.898 176.863 177.584 0.296 0.000 1.092 333 A CA -0.555 51.658 52.037 0.293 0.000 0.751 333 A CB 1.594 20.641 19.000 0.078 0.000 1.203 333 A HN 0.728 nan 8.150 nan 0.000 0.452 334 V N 1.659 121.735 119.914 0.269 0.000 2.513 334 V HA 0.836 4.955 4.120 -0.003 0.000 0.299 334 V C 0.652 176.668 176.094 -0.129 0.000 1.035 334 V CA -0.006 62.356 62.300 0.102 0.000 0.889 334 V CB 1.759 33.724 31.823 0.237 0.000 0.988 334 V HN 1.222 nan 8.190 nan 0.000 0.440 335 G N 3.129 111.600 108.800 -0.548 0.000 2.620 335 G HA2 0.761 4.719 3.960 -0.003 0.000 0.301 335 G HA3 0.761 4.719 3.960 -0.003 0.000 0.301 335 G C -1.706 172.915 174.900 -0.465 0.000 1.347 335 G CA -0.593 44.056 45.100 -0.752 0.000 0.971 335 G HN 0.776 nan 8.290 nan 0.000 0.488 336 I N 1.573 122.022 120.570 -0.201 0.000 2.468 336 I HA 0.624 4.792 4.170 -0.003 0.000 0.285 336 I C -1.258 174.873 176.117 0.024 0.000 1.039 336 I CA -0.806 60.469 61.300 -0.040 0.000 1.074 336 I CB 1.811 39.808 38.000 -0.005 0.000 1.228 336 I HN 0.248 nan 8.210 nan 0.000 0.436 337 V N 8.003 127.982 119.914 0.108 0.000 2.409 337 V HA 0.340 4.458 4.120 -0.003 0.000 0.291 337 V C -0.980 175.220 176.094 0.177 0.000 1.020 337 V CA -0.621 61.759 62.300 0.133 0.000 0.848 337 V CB 1.444 33.371 31.823 0.174 0.000 0.990 337 V HN 0.624 nan 8.190 nan 0.000 0.430 338 Y N 5.525 125.869 120.300 0.073 0.000 2.341 338 Y HA 0.658 5.206 4.550 -0.003 0.000 0.337 338 Y C 0.084 176.075 175.900 0.152 0.000 1.014 338 Y CA -0.341 57.821 58.100 0.104 0.000 1.111 338 Y CB 1.383 39.886 38.460 0.071 0.000 1.194 338 Y HN 0.757 nan 8.280 nan 0.000 0.462 339 Q N 5.908 125.341 119.800 -0.611 0.000 2.456 339 Q HA 0.671 5.009 4.340 -0.003 0.000 0.283 339 Q C -1.812 173.959 176.000 -0.382 0.000 1.084 339 Q CA -0.923 54.705 55.803 -0.290 0.000 0.801 339 Q CB 2.920 31.597 28.738 -0.101 0.000 1.434 339 Q HN 0.641 nan 8.270 nan 0.000 0.419 340 F N 0.000 119.841 119.950 -0.182 0.000 2.286 340 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 340 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 340 F CB 0.000 39.071 39.000 0.118 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574