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 3o0e_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN 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 0.000 177.715 177.584 0.219 0.000 1.274 1 A CA 0.000 52.185 52.037 0.246 0.000 0.836 1 A CB 0.000 19.236 19.000 0.393 0.000 0.831 2 E N 2.434 122.729 120.200 0.158 0.000 2.129 2 E HA 0.420 4.770 4.350 0.000 0.000 0.283 2 E C 0.482 177.170 176.600 0.146 0.000 1.080 2 E CA -0.073 56.414 56.400 0.146 0.000 0.867 2 E CB 0.229 29.990 29.700 0.103 0.000 1.056 2 E HN 0.746 nan 8.360 nan 0.000 0.404 3 I N 2.189 122.865 120.570 0.177 0.000 4.154 3 I HA 0.354 4.524 4.170 0.000 0.000 0.334 3 I C -0.653 175.596 176.117 0.220 0.000 1.371 3 I CA -0.510 60.894 61.300 0.172 0.000 1.110 3 I CB 0.435 38.541 38.000 0.177 0.000 1.085 3 I HN 0.333 nan 8.210 nan 0.000 0.398 4 Y N 1.618 121.954 120.300 0.060 0.000 2.479 4 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 4 Y C -1.592 174.335 175.900 0.044 0.000 1.055 4 Y CA -1.123 57.002 58.100 0.042 0.000 1.023 4 Y CB 1.553 40.031 38.460 0.030 0.000 1.287 4 Y HN 0.069 nan 8.280 nan 0.000 0.447 5 N N 5.012 123.389 118.700 -0.537 0.000 2.812 5 N HA 0.238 4.978 4.740 0.000 0.000 0.262 5 N C -2.212 173.025 175.510 -0.457 0.000 1.241 5 N CA -0.386 52.468 53.050 -0.327 0.000 0.854 5 N CB 1.231 39.648 38.487 -0.117 0.000 1.506 5 N HN 0.730 nan 8.380 nan 0.000 0.576 6 K N 1.911 122.064 120.400 -0.412 0.000 2.557 6 K HA 0.329 4.649 4.320 0.000 0.000 0.257 6 K C -1.302 175.286 176.600 -0.020 0.000 0.933 6 K CA -0.309 55.830 56.287 -0.247 0.000 0.820 6 K CB 0.787 33.060 32.500 -0.378 0.000 1.330 6 K HN 0.306 nan 8.250 nan 0.000 0.432 7 D N 3.510 123.912 120.400 0.003 0.000 2.689 7 D HA -0.182 4.458 4.640 0.000 0.000 0.237 7 D C 0.689 177.024 176.300 0.059 0.000 1.148 7 D CA 1.825 55.851 54.000 0.043 0.000 0.656 7 D CB -1.392 39.449 40.800 0.068 0.000 1.050 7 D HN 1.123 nan 8.370 nan 0.000 0.426 8 G N -0.019 108.806 108.800 0.042 0.000 2.216 8 G HA2 -0.415 3.546 3.960 0.000 0.000 0.269 8 G HA3 -0.415 3.546 3.960 0.000 0.000 0.269 8 G C 0.277 175.228 174.900 0.086 0.000 0.981 8 G CA 0.807 45.940 45.100 0.056 0.000 0.658 8 G HN 0.666 nan 8.290 nan 0.000 0.539 9 N N 0.410 119.181 118.700 0.118 0.000 2.419 9 N HA 0.535 5.275 4.740 0.000 0.000 0.264 9 N C -0.031 175.604 175.510 0.208 0.000 1.031 9 N CA -0.397 52.753 53.050 0.166 0.000 0.951 9 N CB 0.556 39.157 38.487 0.191 0.000 1.101 9 N HN 0.629 nan 8.380 nan 0.000 0.488 10 K N 0.760 121.270 120.400 0.182 0.000 2.318 10 K HA 0.722 5.042 4.320 0.000 0.000 0.249 10 K C -1.456 175.270 176.600 0.211 0.000 0.942 10 K CA -0.931 55.471 56.287 0.193 0.000 0.808 10 K CB 1.778 34.348 32.500 0.116 0.000 1.189 10 K HN 0.077 nan 8.250 nan 0.000 0.428 11 V N 2.061 122.119 119.914 0.238 0.000 2.482 11 V HA 0.250 4.370 4.120 0.000 0.000 0.295 11 V C -1.251 174.978 176.094 0.225 0.000 1.026 11 V CA -0.711 61.718 62.300 0.214 0.000 0.856 11 V CB 1.572 33.484 31.823 0.149 0.000 1.001 11 V HN 0.932 nan 8.190 nan 0.000 0.424 12 D N 4.435 124.987 120.400 0.253 0.000 2.317 12 D HA 0.338 4.978 4.640 0.000 0.000 0.234 12 D C -0.872 175.647 176.300 0.366 0.000 1.112 12 D CA -0.344 53.818 54.000 0.271 0.000 0.840 12 D CB 1.927 42.861 40.800 0.224 0.000 1.078 12 D HN 0.395 nan 8.370 nan 0.000 0.486 13 L N 6.693 128.116 121.223 0.333 0.000 2.265 13 L HA 0.373 4.713 4.340 0.000 0.000 0.289 13 L C -1.329 175.744 176.870 0.339 0.000 1.033 13 L CA -0.548 54.498 54.840 0.343 0.000 0.814 13 L CB 0.524 42.773 42.059 0.317 0.000 1.203 13 L HN 0.311 nan 8.230 nan 0.000 0.423 14 Y N 3.009 123.323 120.300 0.023 0.000 2.545 14 Y HA 1.006 5.556 4.550 0.000 0.000 0.348 14 Y C -0.140 175.370 175.900 -0.650 0.000 1.002 14 Y CA -0.618 57.213 58.100 -0.449 0.000 1.039 14 Y CB 1.701 40.005 38.460 -0.259 0.000 1.271 14 Y HN 0.722 nan 8.280 nan 0.000 0.467 15 G N 1.524 109.597 108.800 -1.212 0.000 2.548 15 G HA2 0.617 4.577 3.960 0.000 0.000 0.301 15 G HA3 0.617 4.577 3.960 0.000 0.000 0.301 15 G C -2.180 172.511 174.900 -0.348 0.000 1.349 15 G CA -1.238 43.515 45.100 -0.579 0.000 0.792 15 G HN 1.035 nan 8.290 nan 0.000 0.481 16 K N -2.064 118.341 120.400 0.009 0.000 2.587 16 K HA 0.764 5.084 4.320 0.000 0.000 0.276 16 K C -1.171 175.480 176.600 0.086 0.000 0.956 16 K CA -0.704 55.624 56.287 0.069 0.000 0.857 16 K CB 1.944 34.437 32.500 -0.012 0.000 1.431 16 K HN 1.375 nan 8.250 nan 0.000 0.420 17 A N 1.911 124.796 122.820 0.109 0.000 2.293 17 A HA 0.562 4.882 4.320 0.000 0.000 0.312 17 A C -0.989 176.545 177.584 -0.084 0.000 1.309 17 A CA -0.762 51.288 52.037 0.022 0.000 0.839 17 A CB 0.803 19.868 19.000 0.109 0.000 1.155 17 A HN 0.402 nan 8.150 nan 0.000 0.501 18 V N 2.916 122.643 119.914 -0.313 0.000 2.311 18 V HA 0.512 4.632 4.120 0.000 0.000 0.275 18 V C 1.004 176.965 176.094 -0.222 0.000 1.022 18 V CA -0.243 61.860 62.300 -0.329 0.000 0.830 18 V CB 1.176 32.599 31.823 -0.666 0.000 1.012 18 V HN 0.984 nan 8.190 nan 0.000 0.452 19 G N 4.661 113.397 108.800 -0.105 0.000 2.364 19 G HA2 0.529 4.489 3.960 0.000 0.000 0.267 19 G HA3 0.529 4.489 3.960 0.000 0.000 0.267 19 G C -1.062 173.813 174.900 -0.042 0.000 1.233 19 G CA -0.085 44.980 45.100 -0.058 0.000 0.885 19 G HN 0.561 nan 8.290 nan 0.000 0.490 20 L N 1.940 123.156 121.223 -0.011 0.000 2.493 20 L HA 0.621 4.962 4.340 0.000 0.000 0.265 20 L C -1.160 175.723 176.870 0.022 0.000 0.954 20 L CA -0.850 54.010 54.840 0.033 0.000 0.844 20 L CB 2.290 44.400 42.059 0.086 0.000 1.302 20 L HN 0.696 nan 8.230 nan 0.000 0.405 21 H N 2.864 121.939 119.070 0.010 0.000 2.679 21 H HA 0.644 5.200 4.556 0.000 0.000 0.360 21 H C -1.597 173.722 175.328 -0.014 0.000 1.105 21 H CA -0.429 55.538 56.048 -0.135 0.000 1.196 21 H CB 1.415 31.013 29.762 -0.273 0.000 1.636 21 H HN 0.501 nan 8.280 nan 0.000 0.531 22 Y N 3.671 123.781 120.300 -0.317 0.000 2.360 22 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 22 Y C -0.933 174.792 175.900 -0.291 0.000 1.039 22 Y CA -1.181 56.836 58.100 -0.138 0.000 1.109 22 Y CB 0.841 39.273 38.460 -0.047 0.000 1.201 22 Y HN 0.505 nan 8.280 nan 0.000 0.458 23 F N 1.317 121.429 119.950 0.269 0.000 2.477 23 F HA 0.639 5.167 4.527 0.000 0.000 0.335 23 F C -0.017 175.815 175.800 0.052 0.000 1.130 23 F CA -0.386 57.706 58.000 0.153 0.000 0.948 23 F CB 1.923 40.966 39.000 0.072 0.000 1.154 23 F HN 0.249 nan 8.300 nan 0.000 0.439 24 S N 1.241 117.066 115.700 0.209 0.000 2.579 24 S HA 0.427 4.897 4.470 0.000 0.000 0.272 24 S C -1.082 173.585 174.600 0.111 0.000 1.141 24 S CA -1.331 56.939 58.200 0.116 0.000 0.843 24 S CB 2.242 65.490 63.200 0.081 0.000 1.122 24 S HN 0.611 nan 8.310 nan 0.000 0.468 25 K N 0.612 121.060 120.400 0.082 0.000 2.295 25 K HA 0.616 4.936 4.320 0.000 0.000 0.270 25 K C 0.810 177.448 176.600 0.064 0.000 1.011 25 K CA 0.330 56.661 56.287 0.073 0.000 0.953 25 K CB -0.049 32.488 32.500 0.061 0.000 0.956 25 K HN 0.971 nan 8.250 nan 0.000 0.477 26 G N 2.411 111.247 108.800 0.059 0.000 2.552 26 G HA2 -0.370 3.590 3.960 0.000 0.000 0.265 26 G HA3 -0.370 3.590 3.960 0.000 0.000 0.265 26 G C 0.305 175.234 174.900 0.048 0.000 1.234 26 G CA 0.169 45.298 45.100 0.049 0.000 0.944 26 G HN 0.840 nan 8.290 nan 0.000 0.568 27 N N 2.179 120.901 118.700 0.036 0.000 2.453 27 N HA 0.052 4.792 4.740 0.000 0.000 0.183 27 N C 1.998 177.526 175.510 0.030 0.000 1.041 27 N CA 2.247 55.314 53.050 0.028 0.000 0.900 27 N CB -0.364 38.133 38.487 0.016 0.000 0.961 27 N HN 2.329 nan 8.380 nan 0.000 0.443 28 G N 0.922 109.745 108.800 0.038 0.000 2.148 28 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 28 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 28 G C 0.695 175.609 174.900 0.024 0.000 0.981 28 G CA 0.543 45.668 45.100 0.041 0.000 0.670 28 G HN 0.446 nan 8.290 nan 0.000 0.528 29 E N -0.441 119.767 120.200 0.014 0.000 2.150 29 E HA -0.043 4.307 4.350 0.000 0.000 0.193 29 E C 1.909 178.506 176.600 -0.005 0.000 0.985 29 E CA 0.690 57.089 56.400 -0.002 0.000 0.814 29 E CB -0.060 29.636 29.700 -0.006 0.000 0.752 29 E HN 0.577 nan 8.360 nan 0.000 0.466 30 N N 0.959 119.665 118.700 0.010 0.000 2.276 30 N HA -0.020 4.720 4.740 0.000 0.000 0.212 30 N C -0.324 175.203 175.510 0.030 0.000 1.127 30 N CA -0.144 52.916 53.050 0.015 0.000 0.834 30 N CB 0.447 38.950 38.487 0.027 0.000 1.014 30 N HN 0.005 nan 8.380 nan 0.000 0.491 31 S N -0.924 114.792 115.700 0.027 0.000 2.730 31 S HA 0.117 4.587 4.470 0.000 0.000 0.284 31 S C 0.928 175.553 174.600 0.042 0.000 1.153 31 S CA -0.722 57.503 58.200 0.042 0.000 0.995 31 S CB 0.780 64.003 63.200 0.039 0.000 1.058 31 S HN 0.245 nan 8.310 nan 0.000 0.552 32 Y N 1.114 121.357 120.300 -0.095 0.000 2.163 32 Y HA 0.173 4.724 4.550 0.000 0.000 0.288 32 Y C 2.094 177.904 175.900 -0.151 0.000 1.136 32 Y CA 2.041 60.051 58.100 -0.150 0.000 1.147 32 Y CB -0.849 37.441 38.460 -0.283 0.000 0.987 32 Y HN 0.776 nan 8.280 nan 0.000 0.509 33 G N -1.367 107.332 108.800 -0.168 0.000 2.743 33 G HA2 0.422 4.383 3.960 0.000 0.000 0.206 33 G HA3 0.422 4.383 3.960 0.000 0.000 0.206 33 G C 0.582 175.580 174.900 0.164 0.000 1.115 33 G CA 0.425 45.463 45.100 -0.104 0.000 0.782 33 G HN 0.901 nan 8.290 nan 0.000 0.524 34 G N -0.332 108.535 108.800 0.112 0.000 2.500 34 G HA2 0.128 4.088 3.960 0.000 0.000 0.209 34 G HA3 0.128 4.088 3.960 0.000 0.000 0.209 34 G C -1.044 173.960 174.900 0.174 0.000 1.283 34 G CA -0.059 45.116 45.100 0.125 0.000 0.960 34 G HN 1.051 nan 8.290 nan 0.000 0.528 35 N N -0.339 118.421 118.700 0.100 0.000 2.521 35 N HA 0.717 5.457 4.740 0.000 0.000 0.269 35 N C 0.051 175.519 175.510 -0.069 0.000 1.079 35 N CA 1.685 54.772 53.050 0.060 0.000 0.980 35 N CB 1.469 40.000 38.487 0.073 0.000 1.667 35 N HN 2.578 nan 8.380 nan 0.000 0.498 36 G N 1.717 110.383 108.800 -0.224 0.000 2.318 36 G HA2 0.005 3.965 3.960 0.000 0.000 0.367 36 G HA3 0.005 3.965 3.960 0.000 0.000 0.367 36 G C -1.630 172.673 174.900 -0.994 0.000 1.260 36 G CA -0.616 44.200 45.100 -0.474 0.000 1.055 36 G HN 0.730 nan 8.290 nan 0.000 0.484 37 D N 0.163 120.121 120.400 -0.737 0.000 2.425 37 D HA 0.528 5.168 4.640 0.000 0.000 0.247 37 D C 1.283 177.339 176.300 -0.407 0.000 1.147 37 D CA 0.095 53.766 54.000 -0.548 0.000 0.879 37 D CB 0.506 41.152 40.800 -0.256 0.000 1.179 37 D HN 0.309 nan 8.370 nan 0.000 0.456 38 M N 1.889 121.270 119.600 -0.365 0.000 2.410 38 M HA 0.074 4.554 4.480 0.000 0.000 0.376 38 M C 0.010 176.258 176.300 -0.085 0.000 1.051 38 M CA -0.244 54.852 55.300 -0.340 0.000 0.949 38 M CB -0.362 31.803 32.600 -0.724 0.000 1.577 38 M HN 0.222 nan 8.290 nan 0.000 0.560 39 T N 3.027 117.550 114.554 -0.051 0.000 2.891 39 T HA 0.094 4.444 4.350 0.000 0.000 0.296 39 T C -0.408 174.362 174.700 0.117 0.000 1.025 39 T CA 0.920 63.026 62.100 0.011 0.000 1.149 39 T CB -0.229 68.622 68.868 -0.028 0.000 1.007 39 T HN 0.407 nan 8.240 nan 0.000 0.528 40 Y N -0.188 120.107 120.300 -0.010 0.000 2.670 40 Y HA 0.770 5.320 4.550 0.000 0.000 0.334 40 Y C -0.905 175.037 175.900 0.071 0.000 1.185 40 Y CA -1.819 56.296 58.100 0.024 0.000 1.053 40 Y CB 0.859 39.314 38.460 -0.008 0.000 1.298 40 Y HN 0.730 nan 8.280 nan 0.000 0.459 41 A N 1.882 124.822 122.820 0.201 0.000 2.469 41 A HA 0.953 5.273 4.320 0.000 0.000 0.299 41 A C -1.292 176.508 177.584 0.360 0.000 1.098 41 A CA -1.222 50.909 52.037 0.157 0.000 0.737 41 A CB 1.854 20.948 19.000 0.157 0.000 1.312 41 A HN 0.680 nan 8.150 nan 0.000 0.414 42 R N 0.352 121.007 120.500 0.259 0.000 2.686 42 R HA 0.665 5.005 4.340 0.000 0.000 0.283 42 R C -1.758 174.637 176.300 0.157 0.000 0.978 42 R CA -0.502 55.724 56.100 0.211 0.000 0.897 42 R CB 1.884 32.263 30.300 0.132 0.000 1.192 42 R HN 0.693 nan 8.270 nan 0.000 0.457 43 L N 0.406 121.699 121.223 0.117 0.000 2.388 43 L HA 0.859 5.199 4.340 0.000 0.000 0.264 43 L C -0.313 176.307 176.870 -0.417 0.000 0.998 43 L CA -0.490 54.352 54.840 0.002 0.000 0.817 43 L CB 2.529 44.798 42.059 0.350 0.000 1.338 43 L HN 0.828 nan 8.230 nan 0.000 0.414 44 G N 1.558 109.975 108.800 -0.638 0.000 2.523 44 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 44 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 44 G C -2.039 172.554 174.900 -0.511 0.000 1.450 44 G CA -0.555 44.064 45.100 -0.802 0.000 0.790 44 G HN 0.523 nan 8.290 nan 0.000 0.496 45 F N -0.941 119.008 119.950 -0.001 0.000 2.588 45 F HA 0.885 5.412 4.527 0.000 0.000 0.314 45 F C -0.626 175.386 175.800 0.352 0.000 1.069 45 F CA -1.503 56.623 58.000 0.212 0.000 0.931 45 F CB 2.167 41.284 39.000 0.195 0.000 1.260 45 F HN 0.322 nan 8.300 nan 0.000 0.465 46 K N 1.988 122.732 120.400 0.574 0.000 2.413 46 K HA 0.636 4.956 4.320 0.000 0.000 0.257 46 K C -0.531 176.298 176.600 0.382 0.000 0.946 46 K CA -0.874 55.634 56.287 0.368 0.000 0.823 46 K CB 2.068 34.696 32.500 0.214 0.000 1.109 46 K HN 1.059 nan 8.250 nan 0.000 0.427 47 G N 1.754 110.777 108.800 0.372 0.000 2.453 47 G HA2 0.455 4.415 3.960 0.000 0.000 0.323 47 G HA3 0.455 4.415 3.960 0.000 0.000 0.323 47 G C -1.321 173.724 174.900 0.242 0.000 1.198 47 G CA -0.259 45.006 45.100 0.274 0.000 0.959 47 G HN 0.549 nan 8.290 nan 0.000 0.482 48 E N -0.192 120.129 120.200 0.201 0.000 2.321 48 E HA 0.493 4.843 4.350 0.000 0.000 0.281 48 E C -1.639 175.057 176.600 0.160 0.000 0.910 48 E CA -0.572 55.945 56.400 0.195 0.000 0.770 48 E CB 2.457 32.251 29.700 0.158 0.000 1.225 48 E HN 0.440 nan 8.360 nan 0.000 0.417 49 T N 2.750 117.399 114.554 0.157 0.000 2.886 49 T HA 0.236 4.586 4.350 0.000 0.000 0.292 49 T C -1.113 173.658 174.700 0.118 0.000 1.012 49 T CA -0.636 61.540 62.100 0.127 0.000 0.982 49 T CB 1.412 70.346 68.868 0.111 0.000 1.018 49 T HN 0.313 nan 8.240 nan 0.000 0.451 50 Q N 4.829 124.689 119.800 0.099 0.000 2.369 50 Q HA 0.278 4.618 4.340 0.000 0.000 0.247 50 Q C 1.055 177.104 176.000 0.081 0.000 1.083 50 Q CA 0.009 55.866 55.803 0.090 0.000 0.905 50 Q CB 0.778 29.561 28.738 0.075 0.000 1.305 50 Q HN 0.740 nan 8.270 nan 0.000 0.465 51 I N 1.659 122.281 120.570 0.086 0.000 2.333 51 I HA -0.227 3.943 4.170 0.000 0.000 0.246 51 I C 0.567 176.722 176.117 0.064 0.000 1.106 51 I CA 0.940 62.281 61.300 0.069 0.000 1.411 51 I CB 0.130 38.169 38.000 0.065 0.000 1.082 51 I HN 0.578 nan 8.210 nan 0.000 0.420 52 N N -2.893 115.854 118.700 0.078 0.000 3.441 52 N HA 0.004 4.744 4.740 0.000 0.000 0.313 52 N C 0.380 175.946 175.510 0.092 0.000 1.526 52 N CA -0.051 53.045 53.050 0.077 0.000 0.871 52 N CB 0.434 38.964 38.487 0.072 0.000 1.779 52 N HN -0.264 nan 8.380 nan 0.000 0.529 53 S N -1.433 114.321 115.700 0.090 0.000 2.387 53 S HA -0.164 4.306 4.470 0.000 0.000 0.230 53 S C 0.277 174.942 174.600 0.109 0.000 1.035 53 S CA 2.098 60.350 58.200 0.087 0.000 1.014 53 S CB -0.645 62.602 63.200 0.077 0.000 0.836 53 S HN 0.557 nan 8.310 nan 0.000 0.466 54 D N -0.517 119.981 120.400 0.163 0.000 2.525 54 D HA 0.194 4.834 4.640 0.000 0.000 0.248 54 D C 0.173 176.642 176.300 0.281 0.000 1.000 54 D CA -0.087 54.047 54.000 0.222 0.000 0.923 54 D CB -0.340 40.660 40.800 0.332 0.000 1.101 54 D HN 0.306 nan 8.370 nan 0.000 0.493 55 L N 1.730 123.103 121.223 0.251 0.000 2.367 55 L HA 0.265 4.605 4.340 0.000 0.000 0.275 55 L C -0.516 176.449 176.870 0.158 0.000 1.129 55 L CA 0.639 55.595 54.840 0.193 0.000 0.839 55 L CB 1.059 43.159 42.059 0.068 0.000 1.133 55 L HN -0.198 nan 8.230 nan 0.000 0.453 56 T N 4.041 118.706 114.554 0.184 0.000 2.879 56 T HA 0.655 5.005 4.350 0.000 0.000 0.290 56 T C -0.038 174.811 174.700 0.248 0.000 0.993 56 T CA -0.484 61.730 62.100 0.192 0.000 0.975 56 T CB 1.471 70.448 68.868 0.182 0.000 0.981 56 T HN 0.802 nan 8.240 nan 0.000 0.439 57 G N 1.990 110.919 108.800 0.215 0.000 2.389 57 G HA2 0.699 4.659 3.960 0.000 0.000 0.328 57 G HA3 0.699 4.659 3.960 0.000 0.000 0.328 57 G C -1.301 173.779 174.900 0.300 0.000 1.133 57 G CA -0.728 44.494 45.100 0.204 0.000 0.891 57 G HN 0.757 nan 8.290 nan 0.000 0.485 58 Y N -0.977 119.405 120.300 0.135 0.000 2.597 58 Y HA 0.808 5.358 4.550 0.000 0.000 0.340 58 Y C -0.094 175.898 175.900 0.152 0.000 1.097 58 Y CA -1.354 56.834 58.100 0.146 0.000 1.037 58 Y CB 1.575 40.129 38.460 0.158 0.000 1.305 58 Y HN 0.891 nan 8.280 nan 0.000 0.463 59 G N 1.253 110.205 108.800 0.252 0.000 2.733 59 G HA2 0.531 4.491 3.960 0.000 0.000 0.297 59 G HA3 0.531 4.491 3.960 0.000 0.000 0.297 59 G C -2.494 172.399 174.900 -0.011 0.000 1.422 59 G CA -0.954 44.201 45.100 0.091 0.000 0.942 59 G HN 0.881 nan 8.290 nan 0.000 0.510 60 Q N -0.120 119.399 119.800 -0.469 0.000 2.353 60 Q HA 0.583 4.924 4.340 0.000 0.000 0.275 60 Q C -2.309 173.262 176.000 -0.715 0.000 1.029 60 Q CA -0.970 54.458 55.803 -0.626 0.000 0.848 60 Q CB 2.896 31.262 28.738 -0.621 0.000 1.390 60 Q HN 0.688 nan 8.270 nan 0.000 0.401 61 W N 3.024 123.729 121.300 -0.992 0.000 3.274 61 W HA 0.576 5.237 4.660 0.000 0.000 0.327 61 W C -1.961 174.267 176.519 -0.485 0.000 1.172 61 W CA -0.238 56.656 57.345 -0.752 0.000 1.217 61 W CB 1.626 30.532 29.460 -0.923 0.000 1.376 61 W HN 0.718 nan 8.180 nan 0.000 0.507 62 E N 4.535 124.051 120.200 -1.140 0.000 2.343 62 E HA 0.351 4.701 4.350 0.000 0.000 0.278 62 E C -2.331 173.599 176.600 -1.117 0.000 0.910 62 E CA -0.795 55.009 56.400 -0.992 0.000 0.757 62 E CB 2.309 31.787 29.700 -0.369 0.000 1.218 62 E HN 0.499 nan 8.360 nan 0.000 0.435 63 Y N 2.472 122.090 120.300 -1.137 0.000 2.536 63 Y HA 0.423 4.973 4.550 0.000 0.000 0.347 63 Y C -1.103 174.454 175.900 -0.571 0.000 1.000 63 Y CA -0.864 56.714 58.100 -0.871 0.000 1.051 63 Y CB 1.931 39.814 38.460 -0.962 0.000 1.259 63 Y HN 0.617 nan 8.280 nan 0.000 0.468 64 N N 3.650 121.833 118.700 -0.861 0.000 2.476 64 N HA 0.401 5.141 4.740 0.000 0.000 0.257 64 N C -2.113 173.113 175.510 -0.474 0.000 0.970 64 N CA -0.321 52.447 53.050 -0.470 0.000 0.938 64 N CB 0.487 38.723 38.487 -0.419 0.000 1.144 64 N HN 0.361 nan 8.380 nan 0.000 0.500 65 F N 1.659 121.685 119.950 0.128 0.000 2.427 65 F HA 0.371 4.898 4.527 0.000 0.000 0.346 65 F C 0.591 176.466 175.800 0.124 0.000 1.120 65 F CA -0.848 57.258 58.000 0.176 0.000 1.033 65 F CB 1.386 40.512 39.000 0.209 0.000 1.126 65 F HN 0.223 nan 8.300 nan 0.000 0.462 66 Q N 1.598 121.538 119.800 0.233 0.000 2.299 66 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 66 Q C 0.900 176.986 176.000 0.142 0.000 0.935 66 Q CA 0.020 55.919 55.803 0.159 0.000 0.887 66 Q CB 1.659 30.431 28.738 0.057 0.000 1.223 66 Q HN 0.981 nan 8.270 nan 0.000 0.439 67 G N 1.465 110.328 108.800 0.104 0.000 3.044 67 G HA2 -0.105 3.855 3.960 0.000 0.000 0.223 67 G HA3 -0.105 3.855 3.960 0.000 0.000 0.223 67 G C 0.602 175.510 174.900 0.014 0.000 1.123 67 G CA -0.128 45.004 45.100 0.052 0.000 0.765 67 G HN 0.601 nan 8.290 nan 0.000 0.546 68 N N 0.716 119.415 118.700 -0.001 0.000 2.314 68 N HA 0.059 4.799 4.740 0.000 0.000 0.200 68 N C -0.254 175.237 175.510 -0.032 0.000 1.135 68 N CA -0.423 52.603 53.050 -0.040 0.000 0.835 68 N CB -0.120 38.314 38.487 -0.088 0.000 0.989 68 N HN 0.021 nan 8.380 nan 0.000 0.478 69 N N 0.154 118.849 118.700 -0.008 0.000 2.472 69 N HA 0.183 4.923 4.740 0.000 0.000 0.289 69 N C -0.100 175.409 175.510 -0.000 0.000 1.156 69 N CA -0.497 52.550 53.050 -0.005 0.000 0.940 69 N CB 1.581 40.072 38.487 0.008 0.000 1.200 69 N HN 0.272 nan 8.380 nan 0.000 0.511 70 S N -0.560 115.138 115.700 -0.003 0.000 2.624 70 S HA 0.150 4.621 4.470 0.000 0.000 0.263 70 S C 0.716 175.319 174.600 0.005 0.000 1.287 70 S CA -0.279 57.920 58.200 -0.001 0.000 0.990 70 S CB 0.802 63.999 63.200 -0.004 0.000 0.950 70 S HN 0.532 nan 8.310 nan 0.000 0.561 71 E N 0.498 120.701 120.200 0.004 0.000 2.511 71 E HA 0.124 4.474 4.350 0.000 0.000 0.196 71 E C 1.236 177.840 176.600 0.007 0.000 1.066 71 E CA 0.290 56.694 56.400 0.006 0.000 0.871 71 E CB -0.291 29.411 29.700 0.002 0.000 0.863 71 E HN 0.748 nan 8.360 nan 0.000 0.520 72 G N 0.312 109.115 108.800 0.004 0.000 2.514 72 G HA2 0.193 4.153 3.960 0.000 0.000 0.245 72 G HA3 0.193 4.153 3.960 0.000 0.000 0.245 72 G C 0.804 175.707 174.900 0.005 0.000 1.488 72 G CA 0.154 45.256 45.100 0.003 0.000 1.063 72 G HN 0.186 nan 8.290 nan 0.000 0.557 73 A N -0.449 122.373 122.820 0.002 0.000 2.239 73 A HA 0.092 4.412 4.320 0.000 0.000 0.209 73 A C 1.646 179.231 177.584 0.002 0.000 1.171 73 A CA 1.680 53.718 52.037 0.003 0.000 0.768 73 A CB -0.311 18.689 19.000 0.000 0.000 0.790 73 A HN 0.641 nan 8.150 nan 0.000 0.478 74 D N -1.074 119.327 120.400 0.001 0.000 2.369 74 D HA 0.222 4.862 4.640 0.000 0.000 0.211 74 D C 1.395 177.699 176.300 0.006 0.000 1.077 74 D CA 0.680 54.679 54.000 -0.001 0.000 0.842 74 D CB -0.103 40.692 40.800 -0.008 0.000 0.947 74 D HN 0.235 nan 8.370 nan 0.000 0.509 75 A N 0.796 123.625 122.820 0.015 0.000 2.084 75 A HA -0.207 4.113 4.320 0.000 0.000 0.221 75 A C 2.054 179.665 177.584 0.046 0.000 1.161 75 A CA 1.265 53.319 52.037 0.029 0.000 0.653 75 A CB -0.267 18.753 19.000 0.033 0.000 0.802 75 A HN 0.157 nan 8.150 nan 0.000 0.457 76 Q N -0.476 119.347 119.800 0.038 0.000 2.319 76 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 76 Q C -0.021 175.991 176.000 0.019 0.000 0.884 76 Q CA 0.269 56.101 55.803 0.049 0.000 0.938 76 Q CB -0.331 28.436 28.738 0.048 0.000 1.098 76 Q HN 0.556 nan 8.270 nan 0.000 0.517 77 T N 1.145 115.699 114.554 -0.001 0.000 2.800 77 T HA 0.193 4.543 4.350 0.000 0.000 0.283 77 T C 1.227 175.901 174.700 -0.044 0.000 0.999 77 T CA 1.159 63.243 62.100 -0.027 0.000 1.176 77 T CB 0.272 69.121 68.868 -0.032 0.000 0.973 77 T HN 0.578 nan 8.240 nan 0.000 0.519 78 G N 3.481 112.237 108.800 -0.074 0.000 2.205 78 G HA2 -0.271 3.690 3.960 0.000 0.000 0.261 78 G HA3 -0.271 3.690 3.960 0.000 0.000 0.261 78 G C 0.159 174.965 174.900 -0.157 0.000 0.980 78 G CA -0.399 44.633 45.100 -0.114 0.000 0.632 78 G HN 0.675 nan 8.290 nan 0.000 0.533 79 N N 1.627 120.254 118.700 -0.121 0.000 2.518 79 N HA 0.548 5.288 4.740 0.000 0.000 0.266 79 N C 0.304 175.600 175.510 -0.357 0.000 1.196 79 N CA 0.760 53.682 53.050 -0.213 0.000 0.947 79 N CB 0.873 39.367 38.487 0.012 0.000 1.098 79 N HN 0.852 nan 8.380 nan 0.000 0.450 80 K N -1.433 118.486 120.400 -0.801 0.000 2.639 80 K HA 0.290 4.610 4.320 0.000 0.000 0.279 80 K C -1.510 174.409 176.600 -1.134 0.000 0.976 80 K CA -0.824 55.045 56.287 -0.696 0.000 0.861 80 K CB 0.313 32.556 32.500 -0.428 0.000 1.436 80 K HN 0.186 nan 8.250 nan 0.000 0.400 81 T N 2.154 116.395 114.554 -0.521 0.000 2.749 81 T HA 0.222 4.572 4.350 0.000 0.000 0.295 81 T C 0.943 175.438 174.700 -0.341 0.000 0.936 81 T CA -0.425 61.488 62.100 -0.313 0.000 1.060 81 T CB 0.969 69.875 68.868 0.062 0.000 0.904 81 T HN 0.485 nan 8.240 nan 0.000 0.500 82 R N 2.018 122.274 120.500 -0.407 0.000 2.080 82 R HA 0.280 4.620 4.340 0.000 0.000 0.222 82 R C 0.154 176.286 176.300 -0.281 0.000 1.107 82 R CA 0.772 56.668 56.100 -0.340 0.000 0.980 82 R CB 0.150 30.257 30.300 -0.322 0.000 0.879 82 R HN 0.483 nan 8.270 nan 0.000 0.439 83 L N -1.163 119.908 121.223 -0.253 0.000 2.424 83 L HA 0.694 5.035 4.340 0.000 0.000 0.258 83 L C -1.415 175.394 176.870 -0.102 0.000 0.995 83 L CA -1.139 53.632 54.840 -0.117 0.000 0.821 83 L CB 2.466 44.519 42.059 -0.010 0.000 1.383 83 L HN -0.091 nan 8.230 nan 0.000 0.410 84 A N 2.740 125.575 122.820 0.024 0.000 2.522 84 A HA 0.752 5.073 4.320 0.000 0.000 0.290 84 A C -1.303 176.323 177.584 0.071 0.000 1.047 84 A CA -0.379 51.667 52.037 0.015 0.000 0.935 84 A CB 0.598 19.693 19.000 0.157 0.000 1.451 84 A HN 0.671 nan 8.150 nan 0.000 0.398 85 F N -0.322 119.624 119.950 -0.006 0.000 2.741 85 F HA 0.947 5.474 4.527 0.000 0.000 0.313 85 F C -0.354 175.434 175.800 -0.019 0.000 1.153 85 F CA -0.729 57.248 58.000 -0.038 0.000 0.931 85 F CB 1.018 39.976 39.000 -0.070 0.000 1.335 85 F HN 1.144 nan 8.300 nan 0.000 0.460 86 A N 0.267 123.207 122.820 0.201 0.000 2.498 86 A HA 1.012 5.332 4.320 0.000 0.000 0.298 86 A C -0.668 176.807 177.584 -0.182 0.000 1.075 86 A CA -0.365 51.672 52.037 0.001 0.000 0.714 86 A CB 1.470 20.474 19.000 0.007 0.000 1.299 86 A HN 2.018 nan 8.150 nan 0.000 0.407 87 G N -0.762 107.644 108.800 -0.657 0.000 2.663 87 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 87 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 87 G C -1.908 172.633 174.900 -0.598 0.000 1.372 87 G CA -0.580 44.025 45.100 -0.824 0.000 0.781 87 G HN 0.825 nan 8.290 nan 0.000 0.491 88 L N -0.391 120.815 121.223 -0.027 0.000 2.393 88 L HA 0.720 5.061 4.340 0.000 0.000 0.260 88 L C -0.441 176.697 176.870 0.447 0.000 1.002 88 L CA -0.829 54.159 54.840 0.247 0.000 0.818 88 L CB 2.871 45.044 42.059 0.190 0.000 1.369 88 L HN 0.551 nan 8.230 nan 0.000 0.412 89 K N 1.177 121.806 120.400 0.380 0.000 2.507 89 K HA 0.416 4.736 4.320 0.000 0.000 0.252 89 K C -1.973 174.819 176.600 0.320 0.000 0.943 89 K CA -0.608 55.867 56.287 0.313 0.000 0.808 89 K CB 1.415 34.047 32.500 0.220 0.000 1.142 89 K HN 0.407 nan 8.250 nan 0.000 0.426 90 Y N 3.140 123.524 120.300 0.141 0.000 2.334 90 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 90 Y C -0.336 175.621 175.900 0.094 0.000 0.960 90 Y CA -1.585 56.584 58.100 0.115 0.000 1.164 90 Y CB 0.989 39.523 38.460 0.123 0.000 1.155 90 Y HN 0.762 nan 8.280 nan 0.000 0.478 91 A N 5.144 127.993 122.820 0.048 0.000 2.583 91 A HA 0.037 4.357 4.320 0.000 0.000 0.249 91 A C 0.938 178.447 177.584 -0.126 0.000 1.035 91 A CA 1.307 53.315 52.037 -0.049 0.000 0.777 91 A CB -0.379 18.596 19.000 -0.041 0.000 0.942 91 A HN 0.948 nan 8.150 nan 0.000 0.516 92 D N 0.124 120.492 120.400 -0.054 0.000 2.880 92 D HA -0.200 4.440 4.640 0.000 0.000 0.198 92 D C 0.929 177.242 176.300 0.021 0.000 1.059 92 D CA 1.678 55.661 54.000 -0.029 0.000 1.019 92 D CB -1.370 39.435 40.800 0.008 0.000 1.112 92 D HN 0.474 nan 8.370 nan 0.000 0.424 93 V N -0.743 119.194 119.914 0.039 0.000 2.992 93 V HA 0.437 4.558 4.120 0.000 0.000 0.250 93 V C 1.618 177.801 176.094 0.149 0.000 1.090 93 V CA 1.486 63.913 62.300 0.212 0.000 1.101 93 V CB 0.515 32.480 31.823 0.236 0.000 0.743 93 V HN 0.627 nan 8.190 nan 0.000 0.468 94 G N 0.560 109.384 108.800 0.039 0.000 2.306 94 G HA2 0.157 4.117 3.960 0.000 0.000 0.262 94 G HA3 0.157 4.117 3.960 0.000 0.000 0.262 94 G C -0.443 174.504 174.900 0.078 0.000 1.263 94 G CA -0.067 44.979 45.100 -0.091 0.000 1.088 94 G HN 1.176 nan 8.290 nan 0.000 0.489 95 S N -1.318 114.407 115.700 0.042 0.000 2.566 95 S HA 0.661 5.132 4.470 0.000 0.000 0.273 95 S C -1.355 173.461 174.600 0.360 0.000 1.157 95 S CA -0.409 57.929 58.200 0.229 0.000 0.938 95 S CB 1.883 65.163 63.200 0.134 0.000 1.087 95 S HN 1.922 nan 8.310 nan 0.000 0.474 96 F N 3.083 123.206 119.950 0.289 0.000 2.427 96 F HA 0.682 5.209 4.527 0.000 0.000 0.346 96 F C -0.924 174.998 175.800 0.203 0.000 1.120 96 F CA -0.678 57.475 58.000 0.255 0.000 1.033 96 F CB 1.328 40.462 39.000 0.224 0.000 1.126 96 F HN 0.841 nan 8.300 nan 0.000 0.462 97 D N 4.186 124.217 120.400 -0.615 0.000 2.879 97 D HA 0.338 4.979 4.640 0.000 0.000 0.236 97 D C -1.875 174.070 176.300 -0.591 0.000 1.171 97 D CA -0.532 53.154 54.000 -0.523 0.000 0.868 97 D CB 1.602 42.306 40.800 -0.160 0.000 1.598 97 D HN 0.412 nan 8.370 nan 0.000 0.497 98 Y N 1.447 121.472 120.300 -0.458 0.000 2.524 98 Y HA 0.742 5.292 4.550 0.000 0.000 0.344 98 Y C 0.420 176.319 175.900 -0.002 0.000 1.012 98 Y CA 0.505 58.479 58.100 -0.210 0.000 1.068 98 Y CB 1.937 40.346 38.460 -0.085 0.000 1.249 98 Y HN 0.954 nan 8.280 nan 0.000 0.468 99 G N 3.683 111.955 108.800 -0.880 0.000 2.278 99 G HA2 -0.002 3.958 3.960 0.000 0.000 0.265 99 G HA3 -0.002 3.958 3.960 0.000 0.000 0.265 99 G C -1.627 173.050 174.900 -0.372 0.000 1.329 99 G CA -1.024 43.745 45.100 -0.553 0.000 1.017 99 G HN 0.798 nan 8.290 nan 0.000 0.472 100 R N 0.926 121.336 120.500 -0.151 0.000 2.296 100 R HA 0.525 4.865 4.340 0.000 0.000 0.323 100 R C -0.334 175.945 176.300 -0.036 0.000 1.067 100 R CA -0.060 55.968 56.100 -0.120 0.000 0.946 100 R CB 0.082 30.322 30.300 -0.100 0.000 0.991 100 R HN 0.608 nan 8.270 nan 0.000 0.448 101 N N 2.603 121.211 118.700 -0.153 0.000 3.243 101 N HA 0.195 4.935 4.740 0.000 0.000 0.280 101 N C -1.718 173.647 175.510 -0.240 0.000 1.545 101 N CA -0.707 52.236 53.050 -0.179 0.000 0.854 101 N CB 0.645 38.929 38.487 -0.337 0.000 1.612 101 N HN 0.331 nan 8.380 nan 0.000 0.577 102 Y N 0.453 120.653 120.300 -0.168 0.000 2.359 102 Y HA 0.375 4.926 4.550 0.000 0.000 0.330 102 Y C 1.555 177.438 175.900 -0.030 0.000 1.143 102 Y CA 0.215 58.224 58.100 -0.150 0.000 1.318 102 Y CB 0.554 38.886 38.460 -0.215 0.000 1.234 102 Y HN 0.455 nan 8.280 nan 0.000 0.522 103 G N 1.321 110.229 108.800 0.179 0.000 2.544 103 G HA2 0.263 4.223 3.960 0.000 0.000 0.242 103 G HA3 0.263 4.223 3.960 0.000 0.000 0.242 103 G C 0.959 176.056 174.900 0.328 0.000 1.247 103 G CA -0.229 45.028 45.100 0.261 0.000 0.840 103 G HN 0.761 nan 8.290 nan 0.000 0.578 104 V N 1.240 121.345 119.914 0.318 0.000 2.380 104 V HA -0.197 3.923 4.120 0.000 0.000 0.251 104 V C 2.646 178.852 176.094 0.187 0.000 1.063 104 V CA 1.813 64.240 62.300 0.212 0.000 1.055 104 V CB -1.099 30.809 31.823 0.143 0.000 0.657 104 V HN 0.417 nan 8.190 nan 0.000 0.455 105 V N -0.697 119.343 119.914 0.210 0.000 3.078 105 V HA -0.189 3.931 4.120 0.000 0.000 0.265 105 V C 2.260 178.440 176.094 0.143 0.000 1.122 105 V CA 1.849 64.240 62.300 0.151 0.000 1.141 105 V CB -1.357 30.553 31.823 0.145 0.000 0.735 105 V HN 0.660 nan 8.190 nan 0.000 0.498 106 Y N 1.473 121.840 120.300 0.111 0.000 2.293 106 Y HA -0.208 4.343 4.550 0.000 0.000 0.291 106 Y C 2.226 178.129 175.900 0.005 0.000 1.137 106 Y CA 1.595 59.740 58.100 0.074 0.000 1.202 106 Y CB -0.147 38.398 38.460 0.141 0.000 0.990 106 Y HN 0.320 nan 8.280 nan 0.000 0.537 107 D N 0.087 120.506 120.400 0.032 0.000 2.157 107 D HA -0.286 4.354 4.640 0.000 0.000 0.191 107 D C 2.209 178.388 176.300 -0.202 0.000 1.004 107 D CA 1.807 55.775 54.000 -0.053 0.000 0.854 107 D CB -0.524 40.281 40.800 0.009 0.000 0.936 107 D HN 0.496 nan 8.370 nan 0.000 0.446 108 A N 0.211 122.911 122.820 -0.199 0.000 1.855 108 A HA -0.018 4.302 4.320 0.000 0.000 0.213 108 A C 2.382 179.778 177.584 -0.313 0.000 1.195 108 A CA 0.584 52.441 52.037 -0.300 0.000 0.610 108 A CB -0.786 18.127 19.000 -0.145 0.000 0.837 108 A HN 0.211 nan 8.150 nan 0.000 0.444 109 L N -0.102 120.948 121.223 -0.288 0.000 2.349 109 L HA -0.145 4.195 4.340 0.000 0.000 0.220 109 L C 2.611 179.238 176.870 -0.405 0.000 1.130 109 L CA 0.708 55.377 54.840 -0.286 0.000 0.791 109 L CB -0.520 41.419 42.059 -0.200 0.000 0.918 109 L HN 0.528 nan 8.230 nan 0.000 0.444 110 G N -1.288 107.119 108.800 -0.656 0.000 2.422 110 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 110 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 110 G C 1.242 176.134 174.900 -0.013 0.000 1.140 110 G CA 0.211 45.007 45.100 -0.507 0.000 0.775 110 G HN 0.217 nan 8.290 nan 0.000 0.545 111 Y N 1.715 121.944 120.300 -0.120 0.000 2.173 111 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 111 Y C 2.952 178.920 175.900 0.113 0.000 1.192 111 Y CA 1.532 59.652 58.100 0.033 0.000 1.176 111 Y CB -0.769 37.703 38.460 0.021 0.000 0.969 111 Y HN 0.157 nan 8.280 nan 0.000 0.519 112 T N -1.332 113.335 114.554 0.189 0.000 3.069 112 T HA 0.003 4.353 4.350 0.000 0.000 0.252 112 T C 0.645 175.393 174.700 0.080 0.000 1.053 112 T CA 0.324 62.511 62.100 0.144 0.000 0.964 112 T CB -0.029 68.900 68.868 0.101 0.000 1.005 112 T HN 0.083 nan 8.240 nan 0.000 0.532 113 D N 1.382 121.806 120.400 0.040 0.000 2.690 113 D HA 0.140 4.780 4.640 0.000 0.000 0.236 113 D C 1.042 177.337 176.300 -0.009 0.000 1.218 113 D CA -0.015 54.006 54.000 0.034 0.000 0.829 113 D CB 0.075 40.911 40.800 0.061 0.000 1.009 113 D HN 0.160 nan 8.370 nan 0.000 0.482 114 M N -0.178 119.396 119.600 -0.045 0.000 2.428 114 M HA 0.163 4.643 4.480 0.000 0.000 0.239 114 M C 0.590 176.834 176.300 -0.093 0.000 1.121 114 M CA -0.030 55.187 55.300 -0.139 0.000 1.019 114 M CB -0.346 32.069 32.600 -0.308 0.000 1.485 114 M HN 0.006 nan 8.290 nan 0.000 0.484 115 L N 1.073 122.274 121.223 -0.038 0.000 2.464 115 L HA 0.076 4.416 4.340 0.000 0.000 0.264 115 L C -0.871 175.912 176.870 -0.145 0.000 1.199 115 L CA -1.318 53.500 54.840 -0.036 0.000 0.818 115 L CB -0.268 41.819 42.059 0.047 0.000 1.102 115 L HN -0.018 nan 8.230 nan 0.000 0.473 116 P HA -0.122 nan 4.420 nan 0.000 0.217 116 P C 0.790 177.589 177.300 -0.834 0.000 1.151 116 P CA 0.955 63.739 63.100 -0.528 0.000 0.828 116 P CB 0.411 31.840 31.700 -0.452 0.000 0.788 117 E N -2.449 117.381 120.200 -0.616 0.000 2.564 117 E HA 0.175 4.525 4.350 0.000 0.000 0.203 117 E C 0.505 176.742 176.600 -0.605 0.000 0.867 117 E CA 0.219 56.196 56.400 -0.705 0.000 1.250 117 E CB -0.117 29.003 29.700 -0.966 0.000 1.215 117 E HN -0.038 nan 8.360 nan 0.000 0.566 118 F N 0.188 120.118 119.950 -0.034 0.000 2.476 118 F HA 0.746 5.273 4.527 0.000 0.000 0.358 118 F C 1.172 177.000 175.800 0.047 0.000 1.091 118 F CA 0.016 58.033 58.000 0.029 0.000 1.131 118 F CB 0.179 39.213 39.000 0.057 0.000 1.653 118 F HN 0.141 nan 8.300 nan 0.000 0.518 119 G N -1.276 107.736 108.800 0.354 0.000 2.603 119 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 119 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 119 G C 0.234 175.238 174.900 0.173 0.000 1.286 119 G CA -0.226 45.034 45.100 0.267 0.000 0.871 119 G HN 1.756 nan 8.290 nan 0.000 0.568 120 G N -0.719 108.150 108.800 0.114 0.000 2.421 120 G HA2 -0.140 3.820 3.960 0.000 0.000 0.300 120 G HA3 -0.140 3.820 3.960 0.000 0.000 0.300 120 G C 0.652 175.550 174.900 -0.004 0.000 0.974 120 G CA 1.386 46.519 45.100 0.055 0.000 1.062 120 G HN 1.319 nan 8.290 nan 0.000 0.514 121 D N -0.548 119.847 120.400 -0.008 0.000 2.351 121 D HA -0.020 4.620 4.640 0.000 0.000 0.216 121 D C 2.561 178.603 176.300 -0.431 0.000 0.968 121 D CA 1.761 55.694 54.000 -0.113 0.000 0.899 121 D CB 0.039 40.863 40.800 0.041 0.000 0.907 121 D HN 0.635 nan 8.370 nan 0.000 0.514 122 T N -2.894 111.487 114.554 -0.288 0.000 3.044 122 T HA 0.263 4.614 4.350 0.000 0.000 0.250 122 T C 1.260 175.843 174.700 -0.194 0.000 1.081 122 T CA -0.022 61.916 62.100 -0.270 0.000 1.040 122 T CB 0.164 69.002 68.868 -0.050 0.000 0.962 122 T HN 0.059 nan 8.240 nan 0.000 0.506 123 A N 1.573 124.321 122.820 -0.121 0.000 3.037 123 A HA 0.491 4.811 4.320 0.000 0.000 0.272 123 A C -0.626 176.955 177.584 -0.005 0.000 1.723 123 A CA -0.687 51.405 52.037 0.092 0.000 1.413 123 A CB -1.312 17.887 19.000 0.333 0.000 1.112 123 A HN 0.544 nan 8.150 nan 0.000 0.606 124 Y N 0.809 121.159 120.300 0.083 0.000 2.411 124 Y HA 0.169 4.719 4.550 0.000 0.000 0.333 124 Y C 1.262 177.149 175.900 -0.022 0.000 1.186 124 Y CA 0.445 58.562 58.100 0.030 0.000 1.381 124 Y CB 0.793 39.275 38.460 0.038 0.000 1.273 124 Y HN 0.487 nan 8.280 nan 0.000 0.546 125 S N 3.352 119.097 115.700 0.076 0.000 2.549 125 S HA -0.013 4.457 4.470 0.000 0.000 0.283 125 S C 0.099 174.673 174.600 -0.044 0.000 1.320 125 S CA -0.291 57.882 58.200 -0.045 0.000 1.058 125 S CB 0.007 63.145 63.200 -0.103 0.000 0.882 125 S HN 0.812 nan 8.310 nan 0.000 0.498 126 D N 0.870 121.202 120.400 -0.114 0.000 2.945 126 D HA -0.161 4.480 4.640 0.000 0.000 0.225 126 D C -0.525 175.665 176.300 -0.184 0.000 1.158 126 D CA 0.909 54.812 54.000 -0.162 0.000 0.805 126 D CB -0.819 39.889 40.800 -0.153 0.000 1.098 126 D HN 0.651 nan 8.370 nan 0.000 0.426 127 D N -0.776 119.569 120.400 -0.093 0.000 2.551 127 D HA 0.351 4.991 4.640 0.000 0.000 0.294 127 D C 0.835 177.150 176.300 0.025 0.000 1.201 127 D CA -0.456 53.521 54.000 -0.039 0.000 0.941 127 D CB -0.140 40.750 40.800 0.151 0.000 0.995 127 D HN 0.004 nan 8.370 nan 0.000 0.502 128 F N 0.054 119.885 119.950 -0.200 0.000 2.640 128 F HA -0.403 4.124 4.527 0.000 0.000 0.227 128 F C 1.088 176.645 175.800 -0.405 0.000 1.481 128 F CA 1.223 58.977 58.000 -0.411 0.000 1.964 128 F CB -1.166 37.617 39.000 -0.362 0.000 0.564 128 F HN 0.188 nan 8.300 nan 0.000 0.224 129 F N 0.485 120.558 119.950 0.206 0.000 2.664 129 F HA 0.317 4.844 4.527 0.000 0.000 0.301 129 F C 1.442 177.327 175.800 0.142 0.000 1.126 129 F CA 0.434 58.505 58.000 0.118 0.000 1.373 129 F CB -0.153 38.884 39.000 0.062 0.000 1.042 129 F HN 0.227 nan 8.300 nan 0.000 0.535 130 V N -3.568 116.519 119.914 0.289 0.000 3.523 130 V HA 0.649 4.769 4.120 0.000 0.000 0.255 130 V C 0.895 177.182 176.094 0.322 0.000 1.226 130 V CA 0.649 63.129 62.300 0.301 0.000 1.092 130 V CB -0.082 31.902 31.823 0.268 0.000 0.817 130 V HN 0.099 nan 8.190 nan 0.000 0.458 131 G N -0.141 108.765 108.800 0.175 0.000 3.022 131 G HA2 0.534 4.495 3.960 0.000 0.000 0.284 131 G HA3 0.534 4.495 3.960 0.000 0.000 0.284 131 G C -1.092 173.689 174.900 -0.198 0.000 1.375 131 G CA -1.406 43.715 45.100 0.034 0.000 0.902 131 G HN 0.221 nan 8.290 nan 0.000 0.538 132 R N -0.632 119.578 120.500 -0.482 0.000 2.484 132 R HA 0.390 4.730 4.340 0.000 0.000 0.293 132 R C -0.632 175.469 176.300 -0.331 0.000 1.023 132 R CA 0.154 55.888 56.100 -0.610 0.000 1.037 132 R CB 0.626 30.520 30.300 -0.676 0.000 0.951 132 R HN 0.198 nan 8.270 nan 0.000 0.418 133 V N 1.175 120.918 119.914 -0.285 0.000 3.130 133 V HA 0.511 4.632 4.120 0.000 0.000 0.310 133 V C 0.386 176.352 176.094 -0.212 0.000 1.158 133 V CA -1.109 61.053 62.300 -0.229 0.000 1.029 133 V CB 2.330 34.023 31.823 -0.217 0.000 1.057 133 V HN 0.913 nan 8.190 nan 0.000 0.436 134 G N 0.043 108.726 108.800 -0.195 0.000 2.356 134 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 134 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 134 G C 0.669 175.461 174.900 -0.181 0.000 1.145 134 G CA 0.140 45.135 45.100 -0.176 0.000 0.850 134 G HN 1.960 nan 8.290 nan 0.000 0.487 135 G N -0.313 108.329 108.800 -0.262 0.000 2.333 135 G HA2 0.090 4.050 3.960 0.000 0.000 0.296 135 G HA3 0.090 4.050 3.960 0.000 0.000 0.296 135 G C 0.076 174.902 174.900 -0.124 0.000 1.059 135 G CA 0.199 45.114 45.100 -0.309 0.000 1.050 135 G HN 1.892 nan 8.290 nan 0.000 0.508 136 V N -1.860 117.923 119.914 -0.218 0.000 2.347 136 V HA 0.886 5.006 4.120 0.000 0.000 0.280 136 V C 0.621 176.810 176.094 0.158 0.000 1.021 136 V CA -0.823 61.491 62.300 0.023 0.000 0.847 136 V CB 1.263 33.072 31.823 -0.023 0.000 0.990 136 V HN 1.666 nan 8.190 nan 0.000 0.444 137 A N 4.047 127.149 122.820 0.471 0.000 2.409 137 A HA 0.716 5.036 4.320 0.000 0.000 0.262 137 A C 0.493 178.284 177.584 0.345 0.000 1.113 137 A CA -0.090 52.235 52.037 0.480 0.000 0.790 137 A CB 0.133 19.570 19.000 0.728 0.000 1.046 137 A HN 1.014 nan 8.150 nan 0.000 0.496 138 T N 2.411 117.032 114.554 0.112 0.000 2.937 138 T HA 0.396 4.746 4.350 0.000 0.000 0.297 138 T C -1.220 173.662 174.700 0.304 0.000 0.991 138 T CA -0.150 62.066 62.100 0.193 0.000 0.990 138 T CB 0.697 69.589 68.868 0.041 0.000 0.991 138 T HN 0.525 nan 8.240 nan 0.000 0.440 139 Y N 3.814 124.294 120.300 0.299 0.000 2.328 139 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 139 Y C -0.191 175.757 175.900 0.079 0.000 1.008 139 Y CA -1.010 57.244 58.100 0.256 0.000 1.129 139 Y CB 0.773 39.400 38.460 0.278 0.000 1.185 139 Y HN 0.507 nan 8.280 nan 0.000 0.476 140 R N 5.236 125.320 120.500 -0.694 0.000 2.621 140 R HA 0.351 4.691 4.340 0.000 0.000 0.292 140 R C -1.327 174.349 176.300 -1.040 0.000 0.969 140 R CA -1.035 54.624 56.100 -0.735 0.000 0.887 140 R CB 1.891 31.981 30.300 -0.351 0.000 1.180 140 R HN 0.714 nan 8.270 nan 0.000 0.450 141 N N 0.881 118.885 118.700 -1.159 0.000 2.284 141 N HA 0.246 4.986 4.740 0.000 0.000 0.300 141 N C -1.413 173.691 175.510 -0.676 0.000 1.047 141 N CA -0.243 52.156 53.050 -1.085 0.000 0.821 141 N CB 2.239 39.714 38.487 -1.688 0.000 1.337 141 N HN 0.375 nan 8.380 nan 0.000 0.482 142 S N 2.068 117.499 115.700 -0.449 0.000 2.449 142 S HA 0.331 4.801 4.470 0.000 0.000 0.310 142 S C -0.080 174.443 174.600 -0.129 0.000 1.096 142 S CA -0.483 57.580 58.200 -0.230 0.000 1.095 142 S CB 0.361 63.463 63.200 -0.164 0.000 1.007 142 S HN 0.713 nan 8.310 nan 0.000 0.474 143 N N 2.032 120.730 118.700 -0.003 0.000 2.735 143 N HA -0.209 4.531 4.740 0.000 0.000 0.248 143 N C -0.232 175.409 175.510 0.220 0.000 1.083 143 N CA 0.547 53.664 53.050 0.112 0.000 0.703 143 N CB -1.459 37.078 38.487 0.082 0.000 1.005 143 N HN 0.823 nan 8.380 nan 0.000 0.550 144 F N 0.188 120.181 119.950 0.072 0.000 2.642 144 F HA -0.336 4.191 4.527 0.000 0.000 0.200 144 F C 0.103 176.086 175.800 0.305 0.000 1.041 144 F CA 1.369 59.486 58.000 0.195 0.000 0.851 144 F CB -1.562 37.619 39.000 0.302 0.000 0.727 144 F HN 0.290 nan 8.300 nan 0.000 0.848 145 F N -0.121 119.811 119.950 -0.030 0.000 3.043 145 F HA -0.188 4.339 4.527 0.000 0.000 0.290 145 F C 1.424 177.249 175.800 0.041 0.000 0.844 145 F CA 1.187 59.165 58.000 -0.036 0.000 1.184 145 F CB -1.527 37.414 39.000 -0.097 0.000 1.246 145 F HN 0.926 nan 8.300 nan 0.000 0.536 146 G N -0.775 108.119 108.800 0.157 0.000 2.159 146 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 146 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 146 G C 0.735 175.732 174.900 0.162 0.000 0.977 146 G CA 0.351 45.528 45.100 0.128 0.000 0.652 146 G HN 0.567 nan 8.290 nan 0.000 0.531 147 L N -0.812 120.556 121.223 0.241 0.000 2.425 147 L HA 0.372 4.712 4.340 0.000 0.000 0.215 147 L C 0.628 177.621 176.870 0.205 0.000 1.065 147 L CA 0.385 55.365 54.840 0.232 0.000 0.842 147 L CB 0.453 42.696 42.059 0.305 0.000 1.033 147 L HN 0.098 nan 8.230 nan 0.000 0.474 148 V N -0.065 119.997 119.914 0.247 0.000 2.409 148 V HA 0.245 4.365 4.120 0.000 0.000 0.290 148 V C -0.748 175.481 176.094 0.225 0.000 1.017 148 V CA -0.969 61.457 62.300 0.210 0.000 0.841 148 V CB 1.507 33.441 31.823 0.184 0.000 1.003 148 V HN 0.019 nan 8.190 nan 0.000 0.426 149 D N 4.152 124.668 120.400 0.194 0.000 2.479 149 D HA 0.291 4.931 4.640 0.000 0.000 0.257 149 D C 1.256 177.676 176.300 0.200 0.000 1.230 149 D CA 2.185 56.287 54.000 0.171 0.000 0.912 149 D CB 1.095 41.990 40.800 0.158 0.000 1.130 149 D HN 1.086 nan 8.370 nan 0.000 0.515 150 G N 2.426 111.300 108.800 0.125 0.000 2.194 150 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 150 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 150 G C 0.127 175.134 174.900 0.178 0.000 0.987 150 G CA -0.134 44.971 45.100 0.008 0.000 0.635 150 G HN 0.483 nan 8.290 nan 0.000 0.520 151 L N 2.295 123.728 121.223 0.350 0.000 2.265 151 L HA 0.693 5.033 4.340 0.000 0.000 0.289 151 L C -0.534 176.510 176.870 0.291 0.000 1.033 151 L CA -1.025 54.062 54.840 0.413 0.000 0.814 151 L CB 0.749 43.037 42.059 0.381 0.000 1.203 151 L HN 0.218 nan 8.230 nan 0.000 0.423 152 N N 5.112 123.961 118.700 0.249 0.000 2.240 152 N HA 0.577 5.318 4.740 0.000 0.000 0.302 152 N C -1.201 174.453 175.510 0.239 0.000 1.106 152 N CA -0.262 52.871 53.050 0.137 0.000 0.778 152 N CB 2.365 40.868 38.487 0.025 0.000 1.431 152 N HN 0.475 nan 8.380 nan 0.000 0.479 153 F N -0.831 119.140 119.950 0.036 0.000 2.650 153 F HA 0.949 5.477 4.527 0.000 0.000 0.320 153 F C -1.243 174.543 175.800 -0.023 0.000 1.091 153 F CA -1.155 56.874 58.000 0.047 0.000 0.962 153 F CB 1.335 40.409 39.000 0.123 0.000 1.363 153 F HN 0.503 nan 8.300 nan 0.000 0.482 154 A N 1.039 123.986 122.820 0.210 0.000 2.549 154 A HA 0.743 5.064 4.320 0.000 0.000 0.297 154 A C -2.022 175.744 177.584 0.302 0.000 1.061 154 A CA -0.485 51.606 52.037 0.090 0.000 0.690 154 A CB 1.638 20.649 19.000 0.018 0.000 1.287 154 A HN 1.912 nan 8.150 nan 0.000 0.402 155 V N 1.442 121.563 119.914 0.346 0.000 2.638 155 V HA 0.811 4.931 4.120 0.000 0.000 0.306 155 V C -0.904 175.397 176.094 0.345 0.000 1.052 155 V CA -0.234 62.280 62.300 0.357 0.000 0.885 155 V CB 1.568 33.641 31.823 0.416 0.000 0.999 155 V HN 1.122 nan 8.190 nan 0.000 0.424 156 Q N 4.714 124.697 119.800 0.305 0.000 2.331 156 Q HA 0.461 4.801 4.340 0.000 0.000 0.272 156 Q C -2.410 173.839 176.000 0.414 0.000 1.062 156 Q CA -0.746 55.261 55.803 0.341 0.000 0.806 156 Q CB 2.629 31.541 28.738 0.290 0.000 1.312 156 Q HN 0.903 nan 8.270 nan 0.000 0.431 157 Y N 3.680 124.163 120.300 0.306 0.000 2.352 157 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 157 Y C -1.639 174.428 175.900 0.278 0.000 0.992 157 Y CA -1.042 57.233 58.100 0.291 0.000 1.100 157 Y CB 1.367 39.976 38.460 0.249 0.000 1.192 157 Y HN 0.609 nan 8.280 nan 0.000 0.458 158 L N 6.827 127.768 121.223 -0.470 0.000 2.276 158 L HA 0.668 5.008 4.340 0.000 0.000 0.286 158 L C 0.151 176.703 176.870 -0.531 0.000 1.024 158 L CA -0.346 54.279 54.840 -0.357 0.000 0.826 158 L CB 0.550 42.406 42.059 -0.339 0.000 1.211 158 L HN 0.792 nan 8.230 nan 0.000 0.422 159 G N 3.787 112.485 108.800 -0.169 0.000 2.491 159 G HA2 0.086 4.047 3.960 0.000 0.000 0.242 159 G HA3 0.086 4.047 3.960 0.000 0.000 0.242 159 G C -0.320 174.550 174.900 -0.050 0.000 1.266 159 G CA -0.537 44.566 45.100 0.006 0.000 0.844 159 G HN 0.802 nan 8.290 nan 0.000 0.571 160 K N 0.952 121.351 120.400 -0.002 0.000 2.436 160 K HA 0.011 4.331 4.320 0.000 0.000 0.275 160 K C -0.487 176.096 176.600 -0.028 0.000 0.999 160 K CA 0.167 56.443 56.287 -0.018 0.000 0.980 160 K CB 0.106 32.620 32.500 0.024 0.000 0.919 160 K HN 0.544 nan 8.250 nan 0.000 0.484 161 N N 3.314 121.973 118.700 -0.068 0.000 2.617 161 N HA 0.093 4.833 4.740 0.000 0.000 0.263 161 N C -1.760 173.709 175.510 -0.068 0.000 1.074 161 N CA -0.380 52.626 53.050 -0.072 0.000 0.841 161 N CB 1.437 39.855 38.487 -0.116 0.000 1.221 161 N HN 0.479 nan 8.380 nan 0.000 0.529 162 E N 2.191 122.370 120.200 -0.036 0.000 1.936 162 E HA 0.201 4.552 4.350 0.000 0.000 0.267 162 E C -0.191 176.392 176.600 -0.028 0.000 1.076 162 E CA -0.194 56.190 56.400 -0.027 0.000 0.870 162 E CB 0.578 30.273 29.700 -0.008 0.000 1.093 162 E HN 0.322 nan 8.360 nan 0.000 0.411 163 R N 1.236 121.711 120.500 -0.041 0.000 2.700 163 R HA 0.137 4.478 4.340 0.000 0.000 0.253 163 R C 0.583 176.865 176.300 -0.029 0.000 1.091 163 R CA -0.682 55.394 56.100 -0.039 0.000 1.104 163 R CB 0.509 30.775 30.300 -0.057 0.000 1.202 163 R HN 0.434 nan 8.270 nan 0.000 0.532 164 D N -0.305 120.078 120.400 -0.029 0.000 2.338 164 D HA -0.025 4.615 4.640 0.000 0.000 0.239 164 D C -0.436 175.848 176.300 -0.027 0.000 1.095 164 D CA 0.240 54.226 54.000 -0.023 0.000 0.888 164 D CB -0.006 40.780 40.800 -0.023 0.000 0.899 164 D HN 0.279 nan 8.370 nan 0.000 0.525 165 T N -1.069 113.466 114.554 -0.031 0.000 2.907 165 T HA 0.599 4.950 4.350 0.000 0.000 0.292 165 T C 1.036 175.726 174.700 -0.016 0.000 1.043 165 T CA -0.344 61.736 62.100 -0.033 0.000 1.003 165 T CB 2.052 70.890 68.868 -0.049 0.000 1.084 165 T HN -0.040 nan 8.240 nan 0.000 0.483 166 A N 1.483 124.299 122.820 -0.006 0.000 1.898 166 A HA -0.028 4.292 4.320 0.000 0.000 0.216 166 A C 2.235 179.872 177.584 0.088 0.000 1.181 166 A CA 1.549 53.618 52.037 0.053 0.000 0.620 166 A CB -0.585 18.439 19.000 0.040 0.000 0.819 166 A HN 0.725 nan 8.150 nan 0.000 0.442 167 R N 0.160 120.651 120.500 -0.014 0.000 2.083 167 R HA -0.070 4.270 4.340 0.000 0.000 0.237 167 R C 1.438 177.727 176.300 -0.018 0.000 1.137 167 R CA 1.713 57.796 56.100 -0.029 0.000 0.951 167 R CB -0.250 29.980 30.300 -0.116 0.000 0.851 167 R HN 0.356 nan 8.270 nan 0.000 0.434 168 R N 0.290 120.751 120.500 -0.065 0.000 2.426 168 R HA 0.287 4.627 4.340 0.000 0.000 0.263 168 R C -0.103 176.111 176.300 -0.143 0.000 0.961 168 R CA 0.005 56.038 56.100 -0.112 0.000 1.086 168 R CB 0.401 30.641 30.300 -0.100 0.000 1.186 168 R HN 0.065 nan 8.270 nan 0.000 0.537 169 S N 1.995 117.616 115.700 -0.130 0.000 2.687 169 S HA 0.468 4.939 4.470 0.000 0.000 0.283 169 S C 0.052 174.457 174.600 -0.324 0.000 1.170 169 S CA -0.656 57.449 58.200 -0.158 0.000 1.008 169 S CB 1.392 64.551 63.200 -0.068 0.000 1.026 169 S HN 0.452 nan 8.310 nan 0.000 0.541 170 N N -0.427 118.103 118.700 -0.282 0.000 2.935 170 N HA 0.276 5.017 4.740 0.000 0.000 0.248 170 N C -0.416 175.037 175.510 -0.095 0.000 1.276 170 N CA -0.916 51.931 53.050 -0.338 0.000 0.906 170 N CB 0.846 38.927 38.487 -0.677 0.000 1.564 170 N HN 0.621 nan 8.380 nan 0.000 0.500 171 G N -0.154 108.676 108.800 0.051 0.000 2.574 171 G HA2 0.289 4.249 3.960 0.000 0.000 0.248 171 G HA3 0.289 4.249 3.960 0.000 0.000 0.248 171 G C -0.620 174.283 174.900 0.005 0.000 1.422 171 G CA -0.241 44.885 45.100 0.043 0.000 1.051 171 G HN 0.619 nan 8.290 nan 0.000 0.560 172 D N -0.462 119.949 120.400 0.019 0.000 2.283 172 D HA 0.570 5.210 4.640 0.000 0.000 0.248 172 D C 0.413 176.701 176.300 -0.019 0.000 1.072 172 D CA 0.540 54.519 54.000 -0.035 0.000 0.929 172 D CB 1.528 42.381 40.800 0.089 0.000 1.182 172 D HN 0.618 nan 8.370 nan 0.000 0.433 173 G N -0.749 107.967 108.800 -0.141 0.000 2.576 173 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 173 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 173 G C -1.576 173.436 174.900 0.187 0.000 1.442 173 G CA -0.474 44.702 45.100 0.127 0.000 0.792 173 G HN 0.328 nan 8.290 nan 0.000 0.491 174 V N -0.886 119.224 119.914 0.327 0.000 3.040 174 V HA 1.030 5.150 4.120 0.000 0.000 0.312 174 V C 0.548 176.577 176.094 -0.109 0.000 1.115 174 V CA 0.089 62.540 62.300 0.251 0.000 0.998 174 V CB 1.808 33.794 31.823 0.272 0.000 1.042 174 V HN 1.774 nan 8.190 nan 0.000 0.433 175 G N -0.179 108.549 108.800 -0.120 0.000 2.576 175 G HA2 0.792 4.752 3.960 0.000 0.000 0.290 175 G HA3 0.792 4.752 3.960 0.000 0.000 0.290 175 G C -0.814 174.076 174.900 -0.016 0.000 1.442 175 G CA 0.075 44.983 45.100 -0.319 0.000 0.792 175 G HN 1.246 nan 8.290 nan 0.000 0.491 176 G N -1.217 107.599 108.800 0.026 0.000 2.645 176 G HA2 0.913 4.874 3.960 0.000 0.000 0.292 176 G HA3 0.913 4.874 3.960 0.000 0.000 0.292 176 G C -0.751 174.225 174.900 0.127 0.000 1.415 176 G CA 0.438 45.615 45.100 0.128 0.000 0.785 176 G HN 1.909 nan 8.290 nan 0.000 0.483 177 S N -1.280 114.518 115.700 0.163 0.000 2.550 177 S HA 0.792 5.262 4.470 0.000 0.000 0.270 177 S C -1.251 173.458 174.600 0.182 0.000 1.145 177 S CA -0.779 57.505 58.200 0.139 0.000 0.852 177 S CB 1.710 64.973 63.200 0.106 0.000 1.119 177 S HN 0.766 nan 8.310 nan 0.000 0.465 178 I N 1.928 122.585 120.570 0.144 0.000 2.647 178 I HA 0.656 4.826 4.170 0.000 0.000 0.295 178 I C -0.702 175.498 176.117 0.138 0.000 1.078 178 I CA -0.693 60.712 61.300 0.174 0.000 1.048 178 I CB 2.581 40.663 38.000 0.137 0.000 1.239 178 I HN 0.959 nan 8.210 nan 0.000 0.421 179 S N 4.122 119.928 115.700 0.178 0.000 2.540 179 S HA 0.641 5.112 4.470 0.000 0.000 0.275 179 S C -1.496 173.278 174.600 0.289 0.000 1.123 179 S CA -0.782 57.529 58.200 0.185 0.000 0.907 179 S CB 2.221 65.504 63.200 0.137 0.000 1.081 179 S HN 0.534 nan 8.310 nan 0.000 0.476 180 Y N 0.790 121.168 120.300 0.130 0.000 2.373 180 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 180 Y C -1.004 175.000 175.900 0.173 0.000 0.979 180 Y CA -0.786 57.395 58.100 0.136 0.000 1.080 180 Y CB 1.881 40.405 38.460 0.107 0.000 1.190 180 Y HN 0.884 nan 8.280 nan 0.000 0.446 181 E N 5.446 125.422 120.200 -0.374 0.000 2.182 181 E HA 0.227 4.578 4.350 0.000 0.000 0.258 181 E C -2.089 174.263 176.600 -0.414 0.000 0.879 181 E CA -0.747 55.498 56.400 -0.258 0.000 0.754 181 E CB 1.830 31.465 29.700 -0.108 0.000 1.162 181 E HN 0.496 nan 8.360 nan 0.000 0.419 182 Y N 2.235 122.309 120.300 -0.376 0.000 2.332 182 Y HA 0.181 4.731 4.550 0.000 0.000 0.326 182 Y C -0.523 175.383 175.900 0.011 0.000 0.978 182 Y CA -1.097 56.874 58.100 -0.215 0.000 1.205 182 Y CB 0.811 39.191 38.460 -0.134 0.000 1.131 182 Y HN 0.580 nan 8.280 nan 0.000 0.462 183 E N 4.794 124.729 120.200 -0.442 0.000 2.173 183 E HA -0.250 4.100 4.350 0.000 0.000 0.160 183 E C 1.093 177.668 176.600 -0.041 0.000 1.581 183 E CA 1.419 57.628 56.400 -0.317 0.000 0.618 183 E CB -1.006 28.400 29.700 -0.491 0.000 1.049 183 E HN 1.188 nan 8.360 nan 0.000 0.311 184 G N 0.460 109.195 108.800 -0.109 0.000 2.527 184 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 184 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 184 G C 0.151 174.895 174.900 -0.261 0.000 1.177 184 G CA -0.066 44.872 45.100 -0.271 0.000 0.695 184 G HN 0.345 nan 8.290 nan 0.000 0.517 185 F N 2.087 122.039 119.950 0.003 0.000 2.410 185 F HA 0.533 5.060 4.527 0.000 0.000 0.334 185 F C 1.176 176.974 175.800 -0.003 0.000 1.134 185 F CA 0.889 58.925 58.000 0.061 0.000 1.227 185 F CB 1.567 40.653 39.000 0.143 0.000 1.194 185 F HN 0.417 nan 8.300 nan 0.000 0.571 186 G N 2.580 111.499 108.800 0.199 0.000 2.719 186 G HA2 0.625 4.585 3.960 0.000 0.000 0.298 186 G HA3 0.625 4.585 3.960 0.000 0.000 0.298 186 G C -2.202 172.937 174.900 0.398 0.000 1.433 186 G CA -0.466 44.764 45.100 0.216 0.000 1.034 186 G HN 0.468 nan 8.290 nan 0.000 0.517 187 I N 1.930 122.726 120.570 0.377 0.000 2.582 187 I HA 0.734 4.905 4.170 0.000 0.000 0.292 187 I C -0.481 175.752 176.117 0.194 0.000 1.066 187 I CA -0.885 60.599 61.300 0.307 0.000 1.053 187 I CB 2.280 40.435 38.000 0.259 0.000 1.241 187 I HN 0.603 nan 8.210 nan 0.000 0.421 188 V N 3.509 123.441 119.914 0.031 0.000 3.012 188 V HA 1.056 5.176 4.120 0.000 0.000 0.307 188 V C -0.473 175.598 176.094 -0.038 0.000 1.166 188 V CA -0.421 61.834 62.300 -0.075 0.000 0.974 188 V CB 1.201 32.808 31.823 -0.360 0.000 1.040 188 V HN 0.946 nan 8.190 nan 0.000 0.428 189 G N 1.000 109.810 108.800 0.016 0.000 2.620 189 G HA2 1.014 4.974 3.960 0.000 0.000 0.301 189 G HA3 1.014 4.974 3.960 0.000 0.000 0.301 189 G C -0.920 174.029 174.900 0.083 0.000 1.347 189 G CA -0.359 44.780 45.100 0.065 0.000 0.971 189 G HN 1.886 nan 8.290 nan 0.000 0.488 190 A N 0.543 123.447 122.820 0.140 0.000 2.566 190 A HA 0.788 5.108 4.320 0.000 0.000 0.297 190 A C -2.060 175.676 177.584 0.254 0.000 1.059 190 A CA -0.608 51.519 52.037 0.150 0.000 0.691 190 A CB 1.541 20.598 19.000 0.094 0.000 1.282 190 A HN 1.696 nan 8.150 nan 0.000 0.401 191 Y N 0.555 120.874 120.300 0.033 0.000 2.544 191 Y HA 0.672 5.222 4.550 0.000 0.000 0.342 191 Y C -0.081 175.695 175.900 -0.206 0.000 1.062 191 Y CA 0.111 58.220 58.100 0.015 0.000 1.023 191 Y CB 2.130 40.597 38.460 0.011 0.000 1.308 191 Y HN 1.319 nan 8.280 nan 0.000 0.457 192 G N 2.245 110.394 108.800 -1.085 0.000 2.746 192 G HA2 0.717 4.677 3.960 0.000 0.000 0.297 192 G HA3 0.717 4.677 3.960 0.000 0.000 0.297 192 G C -2.093 172.166 174.900 -1.069 0.000 1.426 192 G CA -0.364 43.904 45.100 -1.387 0.000 0.989 192 G HN 0.945 nan 8.290 nan 0.000 0.520 193 A N 0.096 122.593 122.820 -0.539 0.000 2.384 193 A HA 1.095 5.415 4.320 0.000 0.000 0.312 193 A C -0.105 177.566 177.584 0.144 0.000 1.113 193 A CA -0.183 51.774 52.037 -0.133 0.000 0.779 193 A CB 1.947 20.947 19.000 0.000 0.000 1.307 193 A HN 2.466 nan 8.150 nan 0.000 0.436 194 A N 0.942 123.784 122.820 0.038 0.000 2.599 194 A HA 0.607 4.928 4.320 0.000 0.000 0.294 194 A C -1.502 176.061 177.584 -0.035 0.000 1.055 194 A CA -0.750 51.320 52.037 0.054 0.000 0.683 194 A CB 0.608 19.673 19.000 0.108 0.000 1.278 194 A HN 0.728 nan 8.150 nan 0.000 0.412 195 D N 0.903 121.322 120.400 0.031 0.000 2.419 195 D HA 0.341 4.981 4.640 0.000 0.000 0.236 195 D C 0.287 176.617 176.300 0.050 0.000 1.165 195 D CA 0.664 54.682 54.000 0.030 0.000 0.882 195 D CB 0.416 41.247 40.800 0.052 0.000 1.201 195 D HN 0.453 nan 8.370 nan 0.000 0.443 196 R N 0.194 120.712 120.500 0.030 0.000 2.604 196 R HA 0.414 4.754 4.340 0.000 0.000 0.287 196 R C -0.071 176.261 176.300 0.053 0.000 0.970 196 R CA -0.711 55.423 56.100 0.057 0.000 0.946 196 R CB 1.376 31.676 30.300 -0.000 0.000 1.127 196 R HN 0.305 nan 8.270 nan 0.000 0.473 197 T N 1.536 116.123 114.554 0.056 0.000 2.900 197 T HA -0.057 4.293 4.350 0.000 0.000 0.307 197 T C 1.328 176.054 174.700 0.043 0.000 1.065 197 T CA -0.138 61.985 62.100 0.039 0.000 1.105 197 T CB 0.576 69.460 68.868 0.027 0.000 0.979 197 T HN 0.595 nan 8.240 nan 0.000 0.544 198 N N 1.001 119.722 118.700 0.034 0.000 2.061 198 N HA -0.138 4.602 4.740 0.000 0.000 0.193 198 N C 1.693 177.227 175.510 0.039 0.000 1.030 198 N CA 1.291 54.361 53.050 0.033 0.000 0.856 198 N CB -0.416 38.087 38.487 0.026 0.000 1.023 198 N HN 0.515 nan 8.380 nan 0.000 0.424 199 L N 0.849 122.095 121.223 0.038 0.000 2.079 199 L HA -0.133 4.207 4.340 0.000 0.000 0.210 199 L C 2.051 178.964 176.870 0.071 0.000 1.081 199 L CA 1.718 56.584 54.840 0.042 0.000 0.752 199 L CB -0.664 41.413 42.059 0.030 0.000 0.896 199 L HN 0.346 nan 8.230 nan 0.000 0.433 200 Q N -0.988 118.871 119.800 0.098 0.000 2.172 200 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 200 Q C 2.067 178.156 176.000 0.149 0.000 0.964 200 Q CA 1.530 57.439 55.803 0.177 0.000 0.855 200 Q CB -0.020 28.825 28.738 0.179 0.000 0.918 200 Q HN 0.620 nan 8.270 nan 0.000 0.444 201 E N 0.415 120.669 120.200 0.090 0.000 2.152 201 E HA -0.088 4.263 4.350 0.000 0.000 0.192 201 E C 1.648 178.285 176.600 0.061 0.000 0.983 201 E CA 0.676 57.118 56.400 0.070 0.000 0.818 201 E CB -0.008 29.721 29.700 0.048 0.000 0.758 201 E HN 0.280 nan 8.360 nan 0.000 0.467 202 A N 1.115 123.967 122.820 0.053 0.000 2.259 202 A HA -0.097 4.223 4.320 0.000 0.000 0.212 202 A C 0.813 178.421 177.584 0.039 0.000 1.178 202 A CA 0.634 52.695 52.037 0.040 0.000 0.734 202 A CB -0.031 18.987 19.000 0.031 0.000 0.774 202 A HN 0.053 nan 8.150 nan 0.000 0.481 203 Q N -0.390 119.443 119.800 0.055 0.000 2.230 203 Q HA 0.263 4.603 4.340 0.000 0.000 0.248 203 Q C -1.594 174.427 176.000 0.035 0.000 0.915 203 Q CA -2.386 53.441 55.803 0.039 0.000 0.900 203 Q CB 0.712 29.478 28.738 0.046 0.000 1.229 203 Q HN 0.202 nan 8.270 nan 0.000 0.439 204 P HA -0.083 nan 4.420 nan 0.000 0.218 204 P C 0.047 177.360 177.300 0.022 0.000 1.149 204 P CA 1.122 64.232 63.100 0.017 0.000 0.817 204 P CB 0.430 32.134 31.700 0.006 0.000 0.785 205 L N -0.480 120.752 121.223 0.016 0.000 2.295 205 L HA 0.658 4.999 4.340 0.000 0.000 0.285 205 L C 0.581 177.494 176.870 0.072 0.000 1.035 205 L CA -0.301 54.553 54.840 0.024 0.000 0.806 205 L CB 1.041 43.093 42.059 -0.013 0.000 1.214 205 L HN 0.104 nan 8.230 nan 0.000 0.426 206 G N 2.221 111.072 108.800 0.084 0.000 3.039 206 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 206 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 206 G C -1.360 173.591 174.900 0.085 0.000 1.066 206 G CA -0.860 44.310 45.100 0.118 0.000 0.774 206 G HN 0.680 nan 8.290 nan 0.000 0.591 207 N N 0.852 119.590 118.700 0.063 0.000 2.371 207 N HA 0.820 5.560 4.740 0.000 0.000 0.291 207 N C 0.141 175.669 175.510 0.031 0.000 1.053 207 N CA 0.921 53.998 53.050 0.045 0.000 0.870 207 N CB 2.055 40.564 38.487 0.037 0.000 1.503 207 N HN 2.199 nan 8.380 nan 0.000 0.485 208 G N 1.840 110.654 108.800 0.023 0.000 2.350 208 G HA2 0.053 4.013 3.960 0.000 0.000 0.304 208 G HA3 0.053 4.013 3.960 0.000 0.000 0.304 208 G C -0.364 174.536 174.900 0.001 0.000 1.421 208 G CA -0.483 44.622 45.100 0.008 0.000 0.934 208 G HN 0.430 nan 8.290 nan 0.000 0.632 209 K N -0.562 119.835 120.400 -0.003 0.000 2.391 209 K HA 0.223 4.544 4.320 0.000 0.000 0.197 209 K C 0.523 177.110 176.600 -0.021 0.000 1.087 209 K CA 0.326 56.612 56.287 -0.002 0.000 1.012 209 K CB 1.219 33.725 32.500 0.010 0.000 0.925 209 K HN 0.325 nan 8.250 nan 0.000 0.547 210 K N 1.040 121.415 120.400 -0.042 0.000 2.371 210 K HA 0.534 4.854 4.320 0.000 0.000 0.251 210 K C -1.208 175.292 176.600 -0.167 0.000 0.934 210 K CA -0.525 55.713 56.287 -0.082 0.000 0.798 210 K CB 2.457 34.936 32.500 -0.034 0.000 1.204 210 K HN -0.020 nan 8.250 nan 0.000 0.427 211 A N 1.987 124.612 122.820 -0.324 0.000 2.312 211 A HA 0.484 4.804 4.320 0.000 0.000 0.328 211 A C -0.903 176.454 177.584 -0.378 0.000 1.158 211 A CA -0.360 51.370 52.037 -0.513 0.000 0.821 211 A CB 0.938 19.215 19.000 -1.205 0.000 1.170 211 A HN 0.775 nan 8.150 nan 0.000 0.490 212 E N 0.526 120.555 120.200 -0.285 0.000 2.290 212 E HA 0.449 4.800 4.350 0.000 0.000 0.274 212 E C -1.578 174.934 176.600 -0.147 0.000 0.889 212 E CA -0.297 55.993 56.400 -0.183 0.000 0.760 212 E CB 1.639 31.334 29.700 -0.008 0.000 1.206 212 E HN 0.719 nan 8.360 nan 0.000 0.419 213 Q N 3.894 123.581 119.800 -0.189 0.000 2.331 213 Q HA 0.513 4.853 4.340 0.000 0.000 0.272 213 Q C -1.399 174.578 176.000 -0.038 0.000 1.062 213 Q CA -0.852 54.887 55.803 -0.107 0.000 0.806 213 Q CB 2.177 30.916 28.738 0.001 0.000 1.312 213 Q HN 0.518 nan 8.270 nan 0.000 0.431 214 W N 0.844 122.127 121.300 -0.029 0.000 3.296 214 W HA 0.892 5.552 4.660 0.000 0.000 0.314 214 W C -2.011 174.522 176.519 0.024 0.000 1.238 214 W CA -0.968 56.410 57.345 0.057 0.000 1.193 214 W CB 0.707 30.330 29.460 0.272 0.000 1.383 214 W HN 0.764 nan 8.180 nan 0.000 0.545 215 A N 1.851 124.868 122.820 0.329 0.000 2.602 215 A HA 0.931 5.252 4.320 0.000 0.000 0.290 215 A C -0.895 176.856 177.584 0.279 0.000 1.114 215 A CA -0.625 51.495 52.037 0.137 0.000 0.683 215 A CB 1.604 20.568 19.000 -0.060 0.000 1.281 215 A HN 0.909 nan 8.150 nan 0.000 0.416 216 T N -1.473 113.209 114.554 0.213 0.000 2.933 216 T HA 0.781 5.131 4.350 0.000 0.000 0.305 216 T C -0.209 174.536 174.700 0.076 0.000 1.092 216 T CA -0.076 62.128 62.100 0.174 0.000 1.008 216 T CB 1.656 70.704 68.868 0.299 0.000 1.102 216 T HN 1.892 nan 8.240 nan 0.000 0.469 217 G N 1.039 109.814 108.800 -0.042 0.000 2.571 217 G HA2 0.721 4.681 3.960 0.000 0.000 0.304 217 G HA3 0.721 4.681 3.960 0.000 0.000 0.304 217 G C -1.854 173.158 174.900 0.187 0.000 1.314 217 G CA -0.985 44.086 45.100 -0.048 0.000 0.975 217 G HN 1.000 nan 8.290 nan 0.000 0.485 218 L N 1.095 122.562 121.223 0.407 0.000 2.464 218 L HA 0.830 5.171 4.340 0.000 0.000 0.266 218 L C -0.843 176.185 176.870 0.264 0.000 0.965 218 L CA -0.889 54.178 54.840 0.378 0.000 0.833 218 L CB 2.114 44.318 42.059 0.242 0.000 1.296 218 L HN 0.776 nan 8.230 nan 0.000 0.405 219 K N 3.016 123.459 120.400 0.072 0.000 2.532 219 K HA 0.456 4.777 4.320 0.000 0.000 0.265 219 K C -2.123 174.274 176.600 -0.338 0.000 0.948 219 K CA -0.876 55.217 56.287 -0.323 0.000 0.842 219 K CB 2.125 34.098 32.500 -0.878 0.000 1.392 219 K HN 0.420 nan 8.250 nan 0.000 0.436 220 Y N 1.493 121.411 120.300 -0.637 0.000 2.350 220 Y HA 0.421 4.971 4.550 0.000 0.000 0.338 220 Y C -1.653 173.852 175.900 -0.658 0.000 0.961 220 Y CA -0.740 56.900 58.100 -0.765 0.000 1.100 220 Y CB 1.997 39.925 38.460 -0.888 0.000 1.179 220 Y HN 0.845 nan 8.280 nan 0.000 0.454 221 D N 5.192 124.857 120.400 -1.226 0.000 2.346 221 D HA 0.676 5.316 4.640 0.000 0.000 0.255 221 D C -1.504 174.301 176.300 -0.825 0.000 1.276 221 D CA 0.150 53.659 54.000 -0.817 0.000 0.941 221 D CB 0.738 41.261 40.800 -0.461 0.000 1.199 221 D HN 0.867 nan 8.370 nan 0.000 0.537 222 A N 2.679 125.005 122.820 -0.823 0.000 2.549 222 A HA 0.482 4.803 4.320 0.000 0.000 0.291 222 A C -0.292 177.142 177.584 -0.251 0.000 1.034 222 A CA -0.728 51.007 52.037 -0.502 0.000 0.655 222 A CB 0.479 19.183 19.000 -0.494 0.000 1.299 222 A HN 0.242 nan 8.150 nan 0.000 0.427 223 N N 1.342 119.961 118.700 -0.135 0.000 2.696 223 N HA -0.226 4.514 4.740 0.000 0.000 0.249 223 N C 0.374 175.800 175.510 -0.140 0.000 1.090 223 N CA 1.676 54.687 53.050 -0.065 0.000 0.716 223 N CB -1.054 37.465 38.487 0.053 0.000 1.020 223 N HN 0.981 nan 8.380 nan 0.000 0.548 224 N N -2.974 115.562 118.700 -0.273 0.000 2.936 224 N HA -0.192 4.548 4.740 0.000 0.000 0.236 224 N C -0.264 174.933 175.510 -0.521 0.000 0.930 224 N CA 1.244 53.971 53.050 -0.538 0.000 0.966 224 N CB -1.047 36.859 38.487 -0.969 0.000 1.090 224 N HN 0.459 nan 8.380 nan 0.000 0.592 225 I N 0.680 121.146 120.570 -0.174 0.000 2.472 225 I HA 0.265 4.436 4.170 0.000 0.000 0.290 225 I C 0.230 176.350 176.117 0.006 0.000 1.016 225 I CA -0.383 60.942 61.300 0.042 0.000 1.348 225 I CB 0.517 38.657 38.000 0.234 0.000 1.417 225 I HN 0.037 nan 8.210 nan 0.000 0.521 226 Y N 6.360 126.634 120.300 -0.043 0.000 2.322 226 Y HA 0.557 5.107 4.550 0.000 0.000 0.324 226 Y C -1.261 174.636 175.900 -0.005 0.000 1.027 226 Y CA -0.592 57.458 58.100 -0.083 0.000 1.179 226 Y CB 1.243 39.637 38.460 -0.109 0.000 1.136 226 Y HN 0.370 nan 8.280 nan 0.000 0.449 227 L N 5.527 126.577 121.223 -0.289 0.000 2.365 227 L HA 1.018 5.359 4.340 0.000 0.000 0.273 227 L C -0.718 175.953 176.870 -0.332 0.000 1.000 227 L CA -1.130 53.622 54.840 -0.146 0.000 0.819 227 L CB 1.958 43.995 42.059 -0.037 0.000 1.284 227 L HN 0.697 nan 8.230 nan 0.000 0.418 228 A N 2.122 124.880 122.820 -0.103 0.000 2.574 228 A HA 0.928 5.248 4.320 0.000 0.000 0.297 228 A C -1.464 176.179 177.584 0.098 0.000 1.062 228 A CA -0.356 51.652 52.037 -0.048 0.000 0.686 228 A CB 1.967 20.965 19.000 -0.004 0.000 1.285 228 A HN 0.818 nan 8.150 nan 0.000 0.403 229 A N 1.406 124.315 122.820 0.148 0.000 2.414 229 A HA 0.829 5.149 4.320 0.000 0.000 0.306 229 A C -0.809 176.884 177.584 0.181 0.000 1.054 229 A CA -0.615 51.516 52.037 0.156 0.000 0.724 229 A CB 1.211 20.295 19.000 0.141 0.000 1.267 229 A HN 0.836 nan 8.150 nan 0.000 0.418 230 N N 0.027 118.815 118.700 0.146 0.000 2.296 230 N HA 0.560 5.300 4.740 0.000 0.000 0.294 230 N C -1.876 173.723 175.510 0.148 0.000 1.033 230 N CA -0.239 52.881 53.050 0.116 0.000 0.839 230 N CB 1.972 40.486 38.487 0.044 0.000 1.395 230 N HN 0.655 nan 8.380 nan 0.000 0.479 231 Y N 1.265 121.585 120.300 0.032 0.000 2.391 231 Y HA 0.734 5.285 4.550 0.000 0.000 0.341 231 Y C -0.326 175.519 175.900 -0.093 0.000 0.965 231 Y CA -0.410 57.690 58.100 0.001 0.000 1.067 231 Y CB 1.544 40.046 38.460 0.071 0.000 1.199 231 Y HN 0.554 nan 8.280 nan 0.000 0.450 232 G N 3.945 112.073 108.800 -1.120 0.000 2.684 232 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 232 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 232 G C -1.963 172.090 174.900 -1.413 0.000 1.425 232 G CA -1.000 43.356 45.100 -1.239 0.000 0.822 232 G HN 0.542 nan 8.290 nan 0.000 0.482 233 E N -0.476 118.802 120.200 -1.536 0.000 2.314 233 E HA 0.594 4.944 4.350 0.000 0.000 0.272 233 E C -0.706 175.537 176.600 -0.596 0.000 0.884 233 E CA -0.886 54.993 56.400 -0.869 0.000 0.753 233 E CB 2.641 32.016 29.700 -0.541 0.000 1.213 233 E HN 0.650 nan 8.360 nan 0.000 0.432 234 T N 0.022 114.407 114.554 -0.281 0.000 2.912 234 T HA 0.690 5.040 4.350 0.000 0.000 0.288 234 T C -0.374 174.286 174.700 -0.066 0.000 1.030 234 T CA -0.971 61.039 62.100 -0.150 0.000 1.020 234 T CB 1.374 70.189 68.868 -0.088 0.000 1.056 234 T HN 0.372 nan 8.240 nan 0.000 0.480 235 R N 2.103 122.571 120.500 -0.053 0.000 2.502 235 R HA 0.431 4.771 4.340 0.000 0.000 0.298 235 R C -0.492 175.759 176.300 -0.082 0.000 1.018 235 R CA -0.827 55.256 56.100 -0.029 0.000 0.899 235 R CB 1.009 31.317 30.300 0.013 0.000 1.181 235 R HN 0.822 nan 8.270 nan 0.000 0.444 236 N N 1.025 119.700 118.700 -0.042 0.000 2.725 236 N HA -0.247 4.494 4.740 0.000 0.000 0.249 236 N C -0.078 175.299 175.510 -0.223 0.000 1.103 236 N CA 1.378 54.389 53.050 -0.065 0.000 0.707 236 N CB -0.916 37.510 38.487 -0.102 0.000 1.043 236 N HN 0.749 nan 8.380 nan 0.000 0.553 237 A N -1.551 121.202 122.820 -0.112 0.000 2.009 237 A HA 0.199 4.519 4.320 0.000 0.000 0.197 237 A C 0.797 178.497 177.584 0.194 0.000 1.471 237 A CA 0.648 52.612 52.037 -0.121 0.000 0.973 237 A CB 0.205 19.107 19.000 -0.164 0.000 1.020 237 A HN 0.180 nan 8.150 nan 0.000 0.476 238 T N 4.092 118.747 114.554 0.167 0.000 2.834 238 T HA 0.412 4.762 4.350 0.000 0.000 0.298 238 T C -2.705 172.059 174.700 0.107 0.000 0.966 238 T CA -0.611 61.522 62.100 0.056 0.000 1.141 238 T CB 0.829 69.704 68.868 0.012 0.000 0.905 238 T HN 0.166 nan 8.240 nan 0.000 0.535 239 P HA 0.453 nan 4.420 nan 0.000 0.275 239 P C -0.523 176.565 177.300 -0.353 0.000 1.227 239 P CA -0.507 62.316 63.100 -0.463 0.000 0.781 239 P CB 0.326 31.754 31.700 -0.453 0.000 0.906 240 I N -1.882 118.478 120.570 -0.349 0.000 2.827 240 I HA 0.659 4.830 4.170 0.000 0.000 0.298 240 I C -1.144 174.863 176.117 -0.183 0.000 1.235 240 I CA -0.670 60.513 61.300 -0.196 0.000 1.021 240 I CB 2.645 40.577 38.000 -0.113 0.000 1.259 240 I HN 0.026 nan 8.210 nan 0.000 0.427 241 T N 2.943 117.420 114.554 -0.127 0.000 2.848 241 T HA 0.322 4.672 4.350 0.000 0.000 0.285 241 T C -0.612 174.036 174.700 -0.086 0.000 0.995 241 T CA -0.459 61.573 62.100 -0.114 0.000 0.970 241 T CB 1.207 70.003 68.868 -0.119 0.000 0.976 241 T HN 0.638 nan 8.240 nan 0.000 0.441 242 N N 2.450 121.111 118.700 -0.065 0.000 2.415 242 N HA 0.151 4.891 4.740 0.000 0.000 0.246 242 N C 0.885 176.337 175.510 -0.095 0.000 1.078 242 N CA -0.214 52.813 53.050 -0.039 0.000 0.942 242 N CB 0.742 39.244 38.487 0.025 0.000 1.140 242 N HN 0.498 nan 8.380 nan 0.000 0.501 243 K N 2.376 122.636 120.400 -0.234 0.000 2.365 243 K HA -0.027 4.293 4.320 0.000 0.000 0.199 243 K C 0.672 177.054 176.600 -0.363 0.000 1.045 243 K CA 1.030 57.110 56.287 -0.345 0.000 0.962 243 K CB 0.129 32.348 32.500 -0.469 0.000 0.759 243 K HN 0.438 nan 8.250 nan 0.000 0.469 244 F N 0.070 120.015 119.950 -0.008 0.000 2.317 244 F HA -0.062 4.465 4.527 0.000 0.000 0.293 244 F C 2.516 178.312 175.800 -0.007 0.000 1.085 244 F CA 0.973 58.970 58.000 -0.005 0.000 1.390 244 F CB -0.382 38.617 39.000 -0.001 0.000 1.077 244 F HN 0.003 nan 8.300 nan 0.000 0.517 245 T N -4.224 110.418 114.554 0.146 0.000 3.054 245 T HA 0.163 4.514 4.350 0.000 0.000 0.255 245 T C 0.406 175.125 174.700 0.031 0.000 1.035 245 T CA -0.174 61.976 62.100 0.084 0.000 0.941 245 T CB -0.504 68.409 68.868 0.075 0.000 1.026 245 T HN 0.046 nan 8.240 nan 0.000 0.533 246 N N 2.691 121.393 118.700 0.004 0.000 2.669 246 N HA -0.128 4.612 4.740 0.000 0.000 0.266 246 N C -0.596 174.899 175.510 -0.024 0.000 1.024 246 N CA 1.370 54.406 53.050 -0.024 0.000 0.766 246 N CB -1.256 37.216 38.487 -0.024 0.000 0.898 246 N HN 0.937 nan 8.380 nan 0.000 0.548 247 T N -2.514 112.022 114.554 -0.029 0.000 2.906 247 T HA 0.858 5.208 4.350 0.000 0.000 0.295 247 T C -0.098 174.565 174.700 -0.061 0.000 1.061 247 T CA -0.763 61.317 62.100 -0.033 0.000 1.000 247 T CB 2.299 71.159 68.868 -0.013 0.000 1.103 247 T HN 0.050 nan 8.240 nan 0.000 0.486 248 S N -0.389 115.263 115.700 -0.079 0.000 2.697 248 S HA 1.042 5.512 4.470 0.000 0.000 0.289 248 S C 0.310 174.812 174.600 -0.164 0.000 1.149 248 S CA -0.240 57.877 58.200 -0.137 0.000 0.850 248 S CB 1.703 64.809 63.200 -0.156 0.000 1.151 248 S HN 1.633 nan 8.310 nan 0.000 0.491 249 G N 0.064 108.675 108.800 -0.315 0.000 2.384 249 G HA2 0.288 4.248 3.960 0.000 0.000 0.113 249 G HA3 0.288 4.248 3.960 0.000 0.000 0.113 249 G C -2.163 172.278 174.900 -0.765 0.000 1.224 249 G CA -0.727 44.138 45.100 -0.393 0.000 1.126 249 G HN 0.534 nan 8.290 nan 0.000 0.461 250 F N 1.229 121.168 119.950 -0.019 0.000 2.576 250 F HA 0.742 5.269 4.527 0.000 0.000 0.313 250 F C 0.641 176.428 175.800 -0.022 0.000 1.078 250 F CA -0.211 57.774 58.000 -0.025 0.000 0.921 250 F CB 2.462 41.461 39.000 -0.001 0.000 1.232 250 F HN 0.751 nan 8.300 nan 0.000 0.459 251 A N 2.147 125.054 122.820 0.146 0.000 2.451 251 A HA 0.211 4.531 4.320 0.000 0.000 0.266 251 A C 0.791 178.426 177.584 0.086 0.000 1.119 251 A CA -0.306 51.781 52.037 0.083 0.000 0.786 251 A CB -0.214 18.816 19.000 0.049 0.000 1.061 251 A HN 0.965 nan 8.150 nan 0.000 0.503 252 N N 0.814 119.554 118.700 0.067 0.000 2.258 252 N HA -0.121 4.620 4.740 0.000 0.000 0.187 252 N C 0.397 175.929 175.510 0.036 0.000 1.012 252 N CA 1.842 54.922 53.050 0.050 0.000 0.870 252 N CB -0.020 38.494 38.487 0.045 0.000 0.977 252 N HN 0.732 nan 8.380 nan 0.000 0.434 253 K N -0.700 119.720 120.400 0.033 0.000 2.569 253 K HA 0.223 4.544 4.320 0.000 0.000 0.259 253 K C -1.710 174.896 176.600 0.010 0.000 0.932 253 K CA -0.564 55.736 56.287 0.022 0.000 0.833 253 K CB 1.310 33.832 32.500 0.037 0.000 1.340 253 K HN 0.019 nan 8.250 nan 0.000 0.429 254 T N 0.059 114.600 114.554 -0.021 0.000 2.906 254 T HA 0.467 4.818 4.350 0.000 0.000 0.295 254 T C -0.865 173.776 174.700 -0.097 0.000 1.061 254 T CA -0.865 61.212 62.100 -0.039 0.000 1.000 254 T CB 1.840 70.687 68.868 -0.036 0.000 1.103 254 T HN 0.482 nan 8.240 nan 0.000 0.486 255 Q N 1.302 121.054 119.800 -0.080 0.000 2.322 255 Q HA 0.511 4.851 4.340 0.000 0.000 0.265 255 Q C -1.336 174.554 176.000 -0.184 0.000 0.985 255 Q CA -0.751 54.971 55.803 -0.135 0.000 0.849 255 Q CB 1.429 30.200 28.738 0.054 0.000 1.274 255 Q HN 0.611 nan 8.270 nan 0.000 0.449 256 D N 1.976 122.134 120.400 -0.403 0.000 2.505 256 D HA 0.483 5.123 4.640 0.000 0.000 0.249 256 D C -1.097 175.039 176.300 -0.273 0.000 1.082 256 D CA -0.347 53.473 54.000 -0.299 0.000 0.839 256 D CB 2.229 42.853 40.800 -0.292 0.000 1.317 256 D HN 0.139 nan 8.370 nan 0.000 0.497 257 V N 2.852 122.701 119.914 -0.107 0.000 2.686 257 V HA 0.457 4.577 4.120 0.000 0.000 0.306 257 V C -1.116 174.947 176.094 -0.052 0.000 1.065 257 V CA -0.663 61.648 62.300 0.018 0.000 0.894 257 V CB 2.492 34.418 31.823 0.170 0.000 1.004 257 V HN 0.369 nan 8.190 nan 0.000 0.424 258 L N 5.857 127.085 121.223 0.008 0.000 2.436 258 L HA 0.667 5.007 4.340 0.000 0.000 0.268 258 L C -0.932 175.980 176.870 0.071 0.000 0.974 258 L CA -0.242 54.587 54.840 -0.018 0.000 0.826 258 L CB 1.990 44.037 42.059 -0.019 0.000 1.291 258 L HN 0.493 nan 8.230 nan 0.000 0.406 259 L N 3.492 124.765 121.223 0.083 0.000 2.422 259 L HA 0.787 5.127 4.340 0.000 0.000 0.264 259 L C -0.932 176.019 176.870 0.135 0.000 0.984 259 L CA -0.855 54.060 54.840 0.126 0.000 0.819 259 L CB 2.832 44.981 42.059 0.149 0.000 1.330 259 L HN 0.190 nan 8.230 nan 0.000 0.410 260 V N 1.534 121.539 119.914 0.152 0.000 2.668 260 V HA 0.747 4.867 4.120 0.000 0.000 0.304 260 V C -0.475 175.733 176.094 0.191 0.000 1.071 260 V CA -0.476 61.934 62.300 0.184 0.000 0.894 260 V CB 1.948 33.911 31.823 0.233 0.000 1.008 260 V HN 0.852 nan 8.190 nan 0.000 0.425 261 A N 4.568 127.499 122.820 0.184 0.000 2.343 261 A HA 0.929 5.249 4.320 0.000 0.000 0.316 261 A C -0.766 176.941 177.584 0.205 0.000 1.104 261 A CA -0.530 51.618 52.037 0.184 0.000 0.768 261 A CB 1.603 20.694 19.000 0.152 0.000 1.213 261 A HN 0.789 nan 8.150 nan 0.000 0.456 262 Q N 0.297 120.238 119.800 0.235 0.000 2.340 262 Q HA 0.456 4.796 4.340 0.000 0.000 0.276 262 Q C -2.077 174.079 176.000 0.259 0.000 1.048 262 Q CA -0.479 55.455 55.803 0.219 0.000 0.832 262 Q CB 2.847 31.672 28.738 0.144 0.000 1.373 262 Q HN 0.776 nan 8.270 nan 0.000 0.409 263 Y N 0.921 121.311 120.300 0.149 0.000 2.524 263 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 263 Y C -1.102 174.905 175.900 0.178 0.000 1.012 263 Y CA -0.619 57.564 58.100 0.138 0.000 1.068 263 Y CB 2.088 40.639 38.460 0.152 0.000 1.249 263 Y HN 0.512 nan 8.280 nan 0.000 0.468 264 Q N 4.168 123.678 119.800 -0.484 0.000 2.339 264 Q HA 0.400 4.740 4.340 0.000 0.000 0.268 264 Q C -2.045 173.856 176.000 -0.165 0.000 1.027 264 Q CA -0.246 55.431 55.803 -0.210 0.000 0.759 264 Q CB 0.492 29.040 28.738 -0.317 0.000 1.244 264 Q HN 0.614 nan 8.270 nan 0.000 0.464 265 F N 2.000 121.866 119.950 -0.139 0.000 2.375 265 F HA 0.202 4.729 4.527 0.000 0.000 0.333 265 F C 1.283 176.975 175.800 -0.180 0.000 1.104 265 F CA -0.689 57.258 58.000 -0.087 0.000 1.149 265 F CB 1.077 39.910 39.000 -0.278 0.000 1.190 265 F HN 0.589 nan 8.300 nan 0.000 0.533 266 D N 1.603 122.095 120.400 0.155 0.000 2.158 266 D HA -0.225 4.415 4.640 0.000 0.000 0.197 266 D C 1.758 178.154 176.300 0.159 0.000 0.995 266 D CA 1.808 55.889 54.000 0.135 0.000 0.846 266 D CB -0.233 40.686 40.800 0.199 0.000 0.941 266 D HN 0.514 nan 8.370 nan 0.000 0.456 267 F N -2.033 118.032 119.950 0.192 0.000 2.743 267 F HA 0.445 4.973 4.527 0.000 0.000 0.297 267 F C 1.565 177.463 175.800 0.163 0.000 1.131 267 F CA 0.598 58.706 58.000 0.180 0.000 1.426 267 F CB 0.234 39.362 39.000 0.214 0.000 1.116 267 F HN -0.008 nan 8.300 nan 0.000 0.583 268 G N 0.610 109.158 108.800 -0.420 0.000 3.006 268 G HA2 -0.127 3.833 3.960 0.000 0.000 0.195 268 G HA3 -0.127 3.833 3.960 0.000 0.000 0.195 268 G C -0.418 174.289 174.900 -0.322 0.000 1.034 268 G CA -0.261 44.587 45.100 -0.420 0.000 0.807 268 G HN 0.328 nan 8.290 nan 0.000 0.469 269 L N 2.367 123.314 121.223 -0.460 0.000 2.462 269 L HA 0.655 4.995 4.340 0.000 0.000 0.272 269 L C 0.676 177.487 176.870 -0.098 0.000 1.166 269 L CA 0.077 54.789 54.840 -0.213 0.000 0.880 269 L CB 0.546 42.338 42.059 -0.445 0.000 1.142 269 L HN 0.304 nan 8.230 nan 0.000 0.473 270 R N 6.572 127.105 120.500 0.054 0.000 2.352 270 R HA 0.490 4.830 4.340 0.000 0.000 0.304 270 R C -2.631 173.742 176.300 0.121 0.000 1.104 270 R CA -1.774 54.406 56.100 0.134 0.000 0.991 270 R CB 0.961 31.365 30.300 0.173 0.000 1.140 270 R HN 0.438 nan 8.270 nan 0.000 0.540 271 P HA 0.073 nan 4.420 nan 0.000 0.272 271 P C -1.176 176.218 177.300 0.156 0.000 1.223 271 P CA -0.209 62.971 63.100 0.134 0.000 0.784 271 P CB 1.460 33.260 31.700 0.165 0.000 0.923 272 S N 1.780 117.560 115.700 0.134 0.000 2.572 272 S HA 0.735 5.205 4.470 0.000 0.000 0.274 272 S C -1.032 173.654 174.600 0.143 0.000 1.150 272 S CA -0.737 57.543 58.200 0.134 0.000 0.944 272 S CB 0.047 63.309 63.200 0.104 0.000 1.071 272 S HN 0.317 nan 8.310 nan 0.000 0.479 273 I N 2.022 122.687 120.570 0.158 0.000 2.608 273 I HA 1.003 5.173 4.170 0.000 0.000 0.295 273 I C -0.367 175.865 176.117 0.192 0.000 1.049 273 I CA -1.139 60.267 61.300 0.177 0.000 1.063 273 I CB 1.848 39.951 38.000 0.171 0.000 1.248 273 I HN 0.765 nan 8.210 nan 0.000 0.424 274 A N 3.965 126.919 122.820 0.224 0.000 2.572 274 A HA 0.787 5.107 4.320 0.000 0.000 0.295 274 A C -2.116 175.583 177.584 0.192 0.000 1.072 274 A CA -0.525 51.637 52.037 0.208 0.000 0.691 274 A CB 1.714 20.843 19.000 0.214 0.000 1.291 274 A HN 0.783 nan 8.150 nan 0.000 0.404 275 Y N 0.446 120.685 120.300 -0.101 0.000 2.442 275 Y HA 0.709 5.259 4.550 0.000 0.000 0.344 275 Y C -0.599 175.060 175.900 -0.402 0.000 0.976 275 Y CA -0.206 57.660 58.100 -0.390 0.000 1.040 275 Y CB 2.446 40.619 38.460 -0.478 0.000 1.228 275 Y HN 0.657 nan 8.280 nan 0.000 0.451 276 T N 6.654 120.334 114.554 -1.456 0.000 2.991 276 T HA 0.384 4.734 4.350 0.000 0.000 0.303 276 T C -1.564 172.342 174.700 -1.324 0.000 1.015 276 T CA -0.948 60.424 62.100 -1.213 0.000 1.007 276 T CB 1.091 69.215 68.868 -1.240 0.000 1.034 276 T HN 0.530 nan 8.240 nan 0.000 0.446 277 K N 2.042 121.958 120.400 -0.806 0.000 2.615 277 K HA 0.537 4.857 4.320 0.000 0.000 0.249 277 K C -1.376 175.093 176.600 -0.218 0.000 0.977 277 K CA -0.444 55.558 56.287 -0.474 0.000 0.833 277 K CB 1.611 33.923 32.500 -0.314 0.000 1.208 277 K HN 0.575 nan 8.250 nan 0.000 0.443 278 S N 3.974 119.579 115.700 -0.158 0.000 2.552 278 S HA 0.465 4.936 4.470 0.000 0.000 0.314 278 S C -1.456 173.123 174.600 -0.034 0.000 1.099 278 S CA -0.767 57.382 58.200 -0.084 0.000 1.070 278 S CB 0.554 63.721 63.200 -0.055 0.000 0.998 278 S HN 0.634 nan 8.310 nan 0.000 0.474 279 K N 3.136 123.525 120.400 -0.017 0.000 2.397 279 K HA 0.836 5.156 4.320 0.000 0.000 0.253 279 K C -0.679 175.929 176.600 0.013 0.000 0.932 279 K CA -0.866 55.426 56.287 0.009 0.000 0.795 279 K CB 1.730 34.244 32.500 0.023 0.000 1.159 279 K HN 0.496 nan 8.250 nan 0.000 0.424 280 A N 3.477 126.310 122.820 0.022 0.000 2.302 280 A HA 0.531 4.851 4.320 0.000 0.000 0.285 280 A C -0.795 176.808 177.584 0.031 0.000 1.105 280 A CA -0.621 51.431 52.037 0.025 0.000 0.816 280 A CB 0.590 19.607 19.000 0.027 0.000 1.067 280 A HN 0.777 nan 8.150 nan 0.000 0.489 281 K N 0.578 120.997 120.400 0.032 0.000 2.477 281 K HA 0.396 4.716 4.320 0.000 0.000 0.255 281 K C -1.336 175.286 176.600 0.037 0.000 0.952 281 K CA -0.787 55.522 56.287 0.036 0.000 0.826 281 K CB 1.750 34.274 32.500 0.041 0.000 1.331 281 K HN 0.686 nan 8.250 nan 0.000 0.437 282 D N 0.012 120.434 120.400 0.036 0.000 2.870 282 D HA -0.132 4.508 4.640 0.000 0.000 0.228 282 D C -0.373 175.948 176.300 0.035 0.000 1.147 282 D CA 0.685 54.706 54.000 0.035 0.000 0.757 282 D CB -1.658 39.164 40.800 0.037 0.000 1.091 282 D HN 0.114 nan 8.370 nan 0.000 0.429 283 V N 1.765 121.699 119.914 0.034 0.000 2.427 283 V HA 0.019 4.140 4.120 0.000 0.000 0.268 283 V C 1.140 177.253 176.094 0.031 0.000 1.046 283 V CA -0.524 61.795 62.300 0.033 0.000 0.970 283 V CB 0.975 32.817 31.823 0.032 0.000 1.001 283 V HN 0.081 nan 8.190 nan 0.000 0.476 284 E N 4.461 124.679 120.200 0.030 0.000 2.480 284 E HA 0.139 4.489 4.350 0.000 0.000 0.258 284 E C 1.204 177.820 176.600 0.027 0.000 0.984 284 E CA 0.694 57.111 56.400 0.028 0.000 0.930 284 E CB 0.161 29.877 29.700 0.027 0.000 0.936 284 E HN 1.014 nan 8.360 nan 0.000 0.466 285 G N 2.576 111.392 108.800 0.025 0.000 2.253 285 G HA2 -0.306 3.655 3.960 0.000 0.000 0.251 285 G HA3 -0.306 3.655 3.960 0.000 0.000 0.251 285 G C 0.662 175.577 174.900 0.026 0.000 0.998 285 G CA 0.357 45.472 45.100 0.024 0.000 0.621 285 G HN 0.521 nan 8.290 nan 0.000 0.524 286 I N -0.894 119.694 120.570 0.030 0.000 3.878 286 I HA 0.564 4.734 4.170 0.000 0.000 0.273 286 I C 2.111 178.246 176.117 0.030 0.000 1.165 286 I CA 1.679 62.998 61.300 0.032 0.000 1.360 286 I CB 0.268 38.294 38.000 0.044 0.000 1.539 286 I HN 1.233 nan 8.210 nan 0.000 0.447 287 G N 0.537 109.355 108.800 0.031 0.000 3.299 287 G HA2 -0.199 3.761 3.960 0.000 0.000 0.251 287 G HA3 -0.199 3.761 3.960 0.000 0.000 0.251 287 G C -0.796 174.124 174.900 0.034 0.000 1.741 287 G CA -0.072 45.047 45.100 0.031 0.000 1.151 287 G HN 0.216 nan 8.290 nan 0.000 0.561 288 D N 1.246 121.667 120.400 0.035 0.000 2.198 288 D HA 0.615 5.256 4.640 0.000 0.000 0.245 288 D C 0.161 176.485 176.300 0.040 0.000 1.079 288 D CA 0.160 54.182 54.000 0.038 0.000 0.854 288 D CB 1.877 42.700 40.800 0.038 0.000 1.148 288 D HN 0.758 nan 8.370 nan 0.000 0.456 289 V N 0.754 120.692 119.914 0.041 0.000 2.888 289 V HA 0.328 4.448 4.120 0.000 0.000 0.309 289 V C -0.567 175.552 176.094 0.042 0.000 1.114 289 V CA -1.140 61.188 62.300 0.046 0.000 0.940 289 V CB 2.383 34.235 31.823 0.048 0.000 1.021 289 V HN 0.259 nan 8.190 nan 0.000 0.426 290 D N 2.040 122.467 120.400 0.045 0.000 2.304 290 D HA 0.507 5.147 4.640 0.000 0.000 0.250 290 D C 0.736 177.062 176.300 0.043 0.000 1.107 290 D CA -0.062 53.961 54.000 0.039 0.000 0.885 290 D CB 1.858 42.683 40.800 0.042 0.000 1.192 290 D HN 0.458 nan 8.370 nan 0.000 0.436 291 L N 0.896 122.142 121.223 0.037 0.000 2.362 291 L HA 0.221 4.561 4.340 0.000 0.000 0.204 291 L C 0.212 177.125 176.870 0.072 0.000 1.060 291 L CA 0.312 55.186 54.840 0.056 0.000 0.827 291 L CB 0.240 42.338 42.059 0.066 0.000 1.027 291 L HN 0.135 nan 8.230 nan 0.000 0.474 292 V N 0.109 120.043 119.914 0.032 0.000 2.789 292 V HA 0.504 4.624 4.120 0.000 0.000 0.311 292 V C -1.113 174.912 176.094 -0.116 0.000 1.073 292 V CA -0.663 61.648 62.300 0.018 0.000 0.921 292 V CB 1.960 33.780 31.823 -0.004 0.000 1.009 292 V HN 0.210 nan 8.190 nan 0.000 0.426 293 N N 3.113 121.741 118.700 -0.121 0.000 2.976 293 N HA 0.418 5.158 4.740 0.000 0.000 0.249 293 N C -1.667 173.773 175.510 -0.117 0.000 1.258 293 N CA -0.363 52.559 53.050 -0.213 0.000 0.864 293 N CB 1.572 40.033 38.487 -0.042 0.000 1.551 293 N HN 0.766 nan 8.380 nan 0.000 0.607 294 Y N 0.744 120.847 120.300 -0.329 0.000 2.677 294 Y HA 0.724 5.275 4.550 0.000 0.000 0.334 294 Y C -1.889 173.854 175.900 -0.262 0.000 1.196 294 Y CA -1.322 56.653 58.100 -0.208 0.000 1.059 294 Y CB 0.620 38.893 38.460 -0.311 0.000 1.315 294 Y HN 0.057 nan 8.280 nan 0.000 0.455 295 F N 1.309 121.439 119.950 0.299 0.000 2.507 295 F HA 0.593 5.120 4.527 0.000 0.000 0.327 295 F C -0.016 175.935 175.800 0.252 0.000 1.068 295 F CA -0.735 57.437 58.000 0.287 0.000 0.965 295 F CB 1.996 41.105 39.000 0.182 0.000 1.192 295 F HN 0.596 nan 8.300 nan 0.000 0.476 296 E N 2.018 122.453 120.200 0.392 0.000 2.224 296 E HA 0.525 4.876 4.350 0.000 0.000 0.265 296 E C -1.990 174.734 176.600 0.207 0.000 0.878 296 E CA -0.464 56.079 56.400 0.238 0.000 0.759 296 E CB 2.193 32.019 29.700 0.211 0.000 1.164 296 E HN 0.418 nan 8.360 nan 0.000 0.414 297 V N 2.805 122.818 119.914 0.166 0.000 2.495 297 V HA 0.852 4.972 4.120 0.000 0.000 0.298 297 V C 0.301 176.499 176.094 0.174 0.000 1.031 297 V CA -0.282 62.100 62.300 0.137 0.000 0.871 297 V CB 1.608 33.466 31.823 0.058 0.000 0.988 297 V HN 0.749 nan 8.190 nan 0.000 0.432 298 G N 2.673 111.561 108.800 0.148 0.000 2.703 298 G HA2 0.802 4.762 3.960 0.000 0.000 0.294 298 G HA3 0.802 4.762 3.960 0.000 0.000 0.294 298 G C -1.485 173.485 174.900 0.116 0.000 1.451 298 G CA -0.007 45.181 45.100 0.146 0.000 0.869 298 G HN 1.111 nan 8.290 nan 0.000 0.516 299 A N 0.205 123.095 122.820 0.116 0.000 2.475 299 A HA 0.938 5.258 4.320 0.000 0.000 0.301 299 A C -0.315 177.336 177.584 0.111 0.000 1.059 299 A CA -0.615 51.479 52.037 0.095 0.000 0.710 299 A CB 1.894 20.934 19.000 0.067 0.000 1.288 299 A HN 1.015 nan 8.150 nan 0.000 0.408 300 T N 1.032 115.635 114.554 0.082 0.000 2.829 300 T HA 0.496 4.846 4.350 0.000 0.000 0.280 300 T C -1.207 173.487 174.700 -0.011 0.000 0.999 300 T CA -0.046 62.064 62.100 0.016 0.000 0.983 300 T CB 0.932 69.725 68.868 -0.126 0.000 0.968 300 T HN 0.496 nan 8.240 nan 0.000 0.446 301 Y N 2.681 122.844 120.300 -0.229 0.000 2.356 301 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 301 Y C -1.229 174.400 175.900 -0.452 0.000 0.958 301 Y CA -1.172 56.749 58.100 -0.299 0.000 1.196 301 Y CB 0.547 38.802 38.460 -0.342 0.000 1.137 301 Y HN 0.635 nan 8.280 nan 0.000 0.485 302 Y N 7.050 126.832 120.300 -0.862 0.000 2.425 302 Y HA 0.146 4.696 4.550 0.000 0.000 0.347 302 Y C 0.305 175.686 175.900 -0.864 0.000 0.976 302 Y CA -0.312 57.420 58.100 -0.614 0.000 1.190 302 Y CB 0.273 38.522 38.460 -0.353 0.000 1.136 302 Y HN 0.706 nan 8.280 nan 0.000 0.517 303 F N 1.300 121.079 119.950 -0.284 0.000 2.186 303 F HA -0.139 4.388 4.527 0.000 0.000 0.299 303 F C 0.674 176.456 175.800 -0.030 0.000 1.090 303 F CA 0.876 58.807 58.000 -0.115 0.000 1.307 303 F CB -0.169 38.856 39.000 0.043 0.000 1.019 303 F HN 0.574 nan 8.300 nan 0.000 0.489 304 N N -1.828 116.991 118.700 0.198 0.000 3.395 304 N HA 0.064 4.804 4.740 0.000 0.000 0.293 304 N C -0.087 175.501 175.510 0.131 0.000 1.489 304 N CA -0.594 52.532 53.050 0.126 0.000 0.871 304 N CB 0.199 38.757 38.487 0.119 0.000 1.649 304 N HN -0.088 nan 8.380 nan 0.000 0.501 305 K N -1.127 119.315 120.400 0.069 0.000 2.519 305 K HA 0.073 4.393 4.320 0.000 0.000 0.196 305 K C 0.049 176.670 176.600 0.035 0.000 1.041 305 K CA 1.331 57.645 56.287 0.044 0.000 0.954 305 K CB -0.312 32.192 32.500 0.007 0.000 0.774 305 K HN 0.424 nan 8.250 nan 0.000 0.480 306 N N -0.724 118.003 118.700 0.046 0.000 2.445 306 N HA 0.106 4.846 4.740 0.000 0.000 0.204 306 N C -0.421 175.073 175.510 -0.027 0.000 1.098 306 N CA 0.153 53.179 53.050 -0.040 0.000 0.859 306 N CB 0.464 38.953 38.487 0.004 0.000 1.249 306 N HN 0.179 nan 8.380 nan 0.000 0.462 307 M N 0.856 120.530 119.600 0.124 0.000 2.465 307 M HA 0.350 4.830 4.480 0.000 0.000 0.316 307 M C -1.213 175.263 176.300 0.294 0.000 1.121 307 M CA -0.350 55.072 55.300 0.204 0.000 0.934 307 M CB 2.064 34.776 32.600 0.186 0.000 1.692 307 M HN 0.064 nan 8.290 nan 0.000 0.444 308 S N 0.862 116.712 115.700 0.250 0.000 2.625 308 S HA 0.979 5.450 4.470 0.000 0.000 0.271 308 S C -1.131 173.570 174.600 0.167 0.000 1.161 308 S CA -0.682 57.581 58.200 0.105 0.000 0.820 308 S CB 1.700 64.746 63.200 -0.257 0.000 1.137 308 S HN 0.831 nan 8.310 nan 0.000 0.470 309 T N -0.409 114.187 114.554 0.069 0.000 2.896 309 T HA 0.841 5.191 4.350 0.000 0.000 0.297 309 T C -1.320 173.382 174.700 0.003 0.000 1.108 309 T CA -0.781 61.318 62.100 -0.001 0.000 1.004 309 T CB 1.220 70.149 68.868 0.101 0.000 1.159 309 T HN 1.382 nan 8.240 nan 0.000 0.499 310 Y N -1.620 118.683 120.300 0.005 0.000 2.670 310 Y HA 0.827 5.377 4.550 0.000 0.000 0.334 310 Y C -1.860 174.065 175.900 0.041 0.000 1.185 310 Y CA -1.725 56.373 58.100 -0.004 0.000 1.053 310 Y CB 0.754 39.188 38.460 -0.044 0.000 1.298 310 Y HN 0.569 nan 8.280 nan 0.000 0.459 311 V N 1.378 121.488 119.914 0.327 0.000 2.638 311 V HA 0.476 4.597 4.120 0.000 0.000 0.306 311 V C -1.539 174.725 176.094 0.284 0.000 1.052 311 V CA -0.555 61.908 62.300 0.271 0.000 0.885 311 V CB 1.715 33.640 31.823 0.170 0.000 0.999 311 V HN 0.803 nan 8.190 nan 0.000 0.424 312 D N 2.170 122.743 120.400 0.288 0.000 2.505 312 D HA 0.329 4.969 4.640 0.000 0.000 0.250 312 D C -1.487 175.006 176.300 0.321 0.000 1.164 312 D CA -0.232 53.933 54.000 0.275 0.000 0.870 312 D CB 1.475 42.384 40.800 0.180 0.000 1.160 312 D HN 0.587 nan 8.370 nan 0.000 0.549 313 Y N 4.569 124.960 120.300 0.152 0.000 2.353 313 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 313 Y C -0.294 175.574 175.900 -0.052 0.000 0.972 313 Y CA -0.939 57.200 58.100 0.064 0.000 1.157 313 Y CB 0.713 39.205 38.460 0.053 0.000 1.157 313 Y HN 0.251 nan 8.280 nan 0.000 0.495 314 I N 8.079 128.682 120.570 0.055 0.000 2.304 314 I HA 0.173 4.343 4.170 0.000 0.000 0.291 314 I C -0.250 175.897 176.117 0.050 0.000 1.018 314 I CA -0.543 60.600 61.300 -0.262 0.000 1.260 314 I CB 0.984 38.367 38.000 -1.030 0.000 1.390 314 I HN 0.603 nan 8.210 nan 0.000 0.475 315 I N 6.469 127.103 120.570 0.108 0.000 2.256 315 I HA 0.112 4.282 4.170 0.000 0.000 0.294 315 I C 0.577 176.782 176.117 0.147 0.000 1.127 315 I CA -0.213 61.176 61.300 0.149 0.000 1.247 315 I CB -0.136 37.922 38.000 0.096 0.000 1.460 315 I HN 0.423 nan 8.210 nan 0.000 0.511 316 N N 4.806 123.552 118.700 0.077 0.000 2.442 316 N HA 0.075 4.815 4.740 0.000 0.000 0.265 316 N C 0.796 176.381 175.510 0.124 0.000 1.138 316 N CA 0.124 53.216 53.050 0.071 0.000 0.956 316 N CB 1.021 39.528 38.487 0.033 0.000 1.067 316 N HN 0.393 nan 8.380 nan 0.000 0.474 317 Q N 2.720 122.609 119.800 0.148 0.000 2.339 317 Q HA 0.147 4.487 4.340 0.000 0.000 0.205 317 Q C 0.270 176.337 176.000 0.110 0.000 0.925 317 Q CA 0.069 55.961 55.803 0.149 0.000 0.898 317 Q CB 0.266 29.120 28.738 0.193 0.000 1.013 317 Q HN 0.618 nan 8.270 nan 0.000 0.504 318 I N 4.561 125.190 120.570 0.099 0.000 3.089 318 I HA -0.178 3.993 4.170 0.000 0.000 0.321 318 I C 0.259 176.428 176.117 0.086 0.000 1.222 318 I CA 0.482 61.835 61.300 0.089 0.000 1.452 318 I CB -0.584 37.473 38.000 0.095 0.000 1.321 318 I HN 0.182 nan 8.210 nan 0.000 0.539 319 D N 4.662 125.111 120.400 0.080 0.000 2.339 319 D HA 0.058 4.698 4.640 0.000 0.000 0.245 319 D C 0.952 177.300 176.300 0.080 0.000 1.115 319 D CA -0.531 53.514 54.000 0.075 0.000 0.917 319 D CB 0.476 41.317 40.800 0.067 0.000 1.192 319 D HN 0.524 nan 8.370 nan 0.000 0.428 320 S N -0.366 115.379 115.700 0.075 0.000 2.603 320 S HA -0.118 4.353 4.470 0.000 0.000 0.229 320 S C 0.853 175.508 174.600 0.091 0.000 0.972 320 S CA 0.053 58.302 58.200 0.081 0.000 0.935 320 S CB -0.040 63.201 63.200 0.069 0.000 0.769 320 S HN 0.410 nan 8.310 nan 0.000 0.536 321 D N 2.162 122.610 120.400 0.080 0.000 2.340 321 D HA 0.073 4.713 4.640 0.000 0.000 0.220 321 D C 0.329 176.689 176.300 0.099 0.000 1.039 321 D CA -0.023 54.020 54.000 0.072 0.000 0.866 321 D CB -0.420 40.411 40.800 0.051 0.000 0.913 321 D HN 0.374 nan 8.370 nan 0.000 0.523 322 N N 1.476 120.251 118.700 0.125 0.000 2.365 322 N HA -0.108 4.632 4.740 0.000 0.000 0.265 322 N C 0.835 176.472 175.510 0.212 0.000 1.288 322 N CA 0.362 53.493 53.050 0.135 0.000 0.869 322 N CB 0.583 39.139 38.487 0.115 0.000 1.071 322 N HN 0.027 nan 8.380 nan 0.000 0.480 323 K N 3.181 123.680 120.400 0.165 0.000 2.442 323 K HA -0.035 4.285 4.320 0.000 0.000 0.198 323 K C 1.237 178.024 176.600 0.312 0.000 1.044 323 K CA 0.819 57.222 56.287 0.193 0.000 0.948 323 K CB 0.250 32.807 32.500 0.095 0.000 0.762 323 K HN 0.582 nan 8.250 nan 0.000 0.472 324 L N -1.012 120.343 121.223 0.221 0.000 2.693 324 L HA 0.163 4.503 4.340 0.000 0.000 0.235 324 L C 0.836 177.682 176.870 -0.041 0.000 1.127 324 L CA 0.069 54.982 54.840 0.120 0.000 0.914 324 L CB 0.641 42.730 42.059 0.049 0.000 1.193 324 L HN 0.365 nan 8.230 nan 0.000 0.502 325 G N 0.562 109.356 108.800 -0.010 0.000 2.143 325 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 325 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 325 G C 0.269 175.109 174.900 -0.099 0.000 0.991 325 G CA 0.134 45.093 45.100 -0.236 0.000 0.689 325 G HN 0.090 nan 8.290 nan 0.000 0.522 326 V N 1.067 120.974 119.914 -0.013 0.000 2.599 326 V HA 0.441 4.561 4.120 0.000 0.000 0.300 326 V C 1.733 177.846 176.094 0.031 0.000 1.034 326 V CA 0.339 62.645 62.300 0.011 0.000 1.115 326 V CB 0.765 32.615 31.823 0.045 0.000 0.934 326 V HN 0.910 nan 8.190 nan 0.000 0.485 327 G N 3.659 112.475 108.800 0.027 0.000 2.321 327 G HA2 0.234 4.195 3.960 0.000 0.000 0.237 327 G HA3 0.234 4.195 3.960 0.000 0.000 0.237 327 G C 0.891 175.838 174.900 0.079 0.000 1.282 327 G CA 0.288 45.414 45.100 0.044 0.000 0.886 327 G HN 1.072 nan 8.290 nan 0.000 0.528 328 S N 0.704 116.448 115.700 0.074 0.000 2.526 328 S HA 0.134 4.604 4.470 0.000 0.000 0.220 328 S C 0.389 175.036 174.600 0.079 0.000 1.017 328 S CA -0.276 57.973 58.200 0.082 0.000 0.930 328 S CB 0.458 63.705 63.200 0.077 0.000 0.856 328 S HN 0.480 nan 8.310 nan 0.000 0.497 329 D N 2.625 123.068 120.400 0.072 0.000 2.360 329 D HA 0.390 5.031 4.640 0.000 0.000 0.242 329 D C -0.417 175.920 176.300 0.062 0.000 1.184 329 D CA 0.100 54.140 54.000 0.066 0.000 0.930 329 D CB 0.617 41.450 40.800 0.056 0.000 1.161 329 D HN 0.159 nan 8.370 nan 0.000 0.447 330 D N -0.733 119.701 120.400 0.056 0.000 2.423 330 D HA 0.519 5.159 4.640 0.000 0.000 0.255 330 D C -0.384 175.887 176.300 -0.047 0.000 1.174 330 D CA 0.163 54.179 54.000 0.027 0.000 1.008 330 D CB 0.876 41.749 40.800 0.121 0.000 1.101 330 D HN 0.095 nan 8.370 nan 0.000 0.516 331 T N -0.665 113.784 114.554 -0.175 0.000 3.012 331 T HA 0.445 4.795 4.350 0.000 0.000 0.330 331 T C -1.160 173.339 174.700 -0.334 0.000 1.321 331 T CA -0.640 61.336 62.100 -0.206 0.000 1.067 331 T CB 1.351 70.092 68.868 -0.212 0.000 1.235 331 T HN 0.035 nan 8.240 nan 0.000 0.479 332 V N 1.914 121.716 119.914 -0.188 0.000 2.444 332 V HA 0.810 4.930 4.120 0.000 0.000 0.294 332 V C 0.072 176.274 176.094 0.180 0.000 1.022 332 V CA -0.827 61.412 62.300 -0.102 0.000 0.850 332 V CB 1.533 33.227 31.823 -0.215 0.000 0.992 332 V HN 1.167 nan 8.190 nan 0.000 0.426 333 A N 4.580 127.537 122.820 0.229 0.000 2.306 333 A HA 0.865 5.185 4.320 0.000 0.000 0.314 333 A C -0.713 177.062 177.584 0.317 0.000 1.164 333 A CA -0.509 51.679 52.037 0.251 0.000 0.822 333 A CB 1.439 20.464 19.000 0.043 0.000 1.130 333 A HN 0.686 nan 8.150 nan 0.000 0.496 334 V N 1.442 121.550 119.914 0.322 0.000 2.531 334 V HA 0.740 4.860 4.120 0.000 0.000 0.301 334 V C 0.447 176.516 176.094 -0.043 0.000 1.034 334 V CA 0.192 62.588 62.300 0.160 0.000 0.865 334 V CB 1.967 33.954 31.823 0.273 0.000 0.995 334 V HN 1.310 nan 8.190 nan 0.000 0.424 335 G N 4.078 112.586 108.800 -0.486 0.000 2.620 335 G HA2 0.769 4.729 3.960 0.000 0.000 0.301 335 G HA3 0.769 4.729 3.960 0.000 0.000 0.301 335 G C -1.704 172.876 174.900 -0.534 0.000 1.347 335 G CA -0.537 44.137 45.100 -0.710 0.000 0.971 335 G HN 0.740 nan 8.290 nan 0.000 0.488 336 I N 1.566 121.982 120.570 -0.257 0.000 2.478 336 I HA 0.652 4.823 4.170 0.000 0.000 0.287 336 I C -1.339 174.750 176.117 -0.047 0.000 1.042 336 I CA -0.929 60.309 61.300 -0.104 0.000 1.067 336 I CB 1.877 39.862 38.000 -0.025 0.000 1.233 336 I HN 0.231 nan 8.210 nan 0.000 0.431 337 V N 8.049 127.973 119.914 0.017 0.000 2.483 337 V HA 0.320 4.440 4.120 0.000 0.000 0.297 337 V C -1.064 175.099 176.094 0.116 0.000 1.027 337 V CA -0.595 61.736 62.300 0.051 0.000 0.855 337 V CB 1.552 33.417 31.823 0.069 0.000 0.995 337 V HN 0.622 nan 8.190 nan 0.000 0.424 338 Y N 5.767 126.080 120.300 0.021 0.000 2.330 338 Y HA 0.672 5.222 4.550 0.000 0.000 0.336 338 Y C 0.093 176.053 175.900 0.100 0.000 1.036 338 Y CA -0.298 57.838 58.100 0.060 0.000 1.125 338 Y CB 1.293 39.783 38.460 0.049 0.000 1.194 338 Y HN 0.732 nan 8.280 nan 0.000 0.469 339 Q N 5.704 125.077 119.800 -0.711 0.000 2.544 339 Q HA 0.621 4.962 4.340 0.000 0.000 0.291 339 Q C -1.862 173.816 176.000 -0.535 0.000 1.068 339 Q CA -0.877 54.645 55.803 -0.468 0.000 0.785 339 Q CB 3.082 31.692 28.738 -0.213 0.000 1.481 339 Q HN 0.692 nan 8.270 nan 0.000 0.430 340 F N 0.000 119.794 119.950 -0.259 0.000 2.286 340 F HA 0.000 4.527 4.527 0.000 0.000 0.279 340 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 340 F CB 0.000 39.029 39.000 0.047 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574