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 1opf_1_A 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 0.000 177.720 177.584 0.227 0.000 1.274 1 A CA 0.000 52.198 52.037 0.268 0.000 0.836 1 A CB 0.000 19.273 19.000 0.456 0.000 0.831 2 E N 2.801 123.101 120.200 0.166 0.000 1.893 2 E HA 0.346 4.696 4.350 0.001 0.000 0.269 2 E C 0.830 177.528 176.600 0.163 0.000 1.129 2 E CA -0.299 56.194 56.400 0.154 0.000 0.904 2 E CB -0.044 29.721 29.700 0.108 0.000 1.077 2 E HN 0.639 nan 8.360 nan 0.000 0.407 3 I N 2.190 122.878 120.570 0.198 0.000 3.251 3 I HA 0.149 4.319 4.170 0.001 0.000 0.277 3 I C -0.219 176.044 176.117 0.243 0.000 1.268 3 I CA 0.107 61.521 61.300 0.190 0.000 1.449 3 I CB -0.011 38.099 38.000 0.183 0.000 1.083 3 I HN 0.322 nan 8.210 nan 0.000 0.464 4 Y N 1.703 122.040 120.300 0.061 0.000 2.474 4 Y HA 0.503 5.053 4.550 0.001 0.000 0.326 4 Y C -1.835 174.091 175.900 0.043 0.000 1.160 4 Y CA -1.449 56.676 58.100 0.042 0.000 1.056 4 Y CB 1.245 39.722 38.460 0.029 0.000 1.330 4 Y HN 0.070 nan 8.280 nan 0.000 0.447 5 N N 5.453 123.980 118.700 -0.289 0.000 2.732 5 N HA 0.291 5.031 4.740 0.001 0.000 0.247 5 N C -2.138 173.137 175.510 -0.392 0.000 1.305 5 N CA -0.388 52.544 53.050 -0.196 0.000 0.762 5 N CB 0.649 39.102 38.487 -0.058 0.000 1.361 5 N HN 0.567 nan 8.380 nan 0.000 0.545 6 K N 1.281 121.366 120.400 -0.525 0.000 2.477 6 K HA 0.322 4.642 4.320 0.001 0.000 0.255 6 K C -0.535 176.017 176.600 -0.080 0.000 0.952 6 K CA -0.455 55.618 56.287 -0.356 0.000 0.826 6 K CB 1.235 33.411 32.500 -0.539 0.000 1.331 6 K HN 0.417 nan 8.250 nan 0.000 0.437 7 D N 0.807 121.189 120.400 -0.029 0.000 2.737 7 D HA -0.182 4.459 4.640 0.001 0.000 0.233 7 D C 0.316 176.650 176.300 0.056 0.000 1.155 7 D CA 1.606 55.624 54.000 0.030 0.000 0.667 7 D CB -1.026 39.810 40.800 0.061 0.000 1.060 7 D HN 0.963 nan 8.370 nan 0.000 0.427 8 G N 0.649 109.475 108.800 0.043 0.000 2.367 8 G HA2 -0.267 3.693 3.960 0.001 0.000 0.295 8 G HA3 -0.267 3.693 3.960 0.001 0.000 0.295 8 G C -0.303 174.658 174.900 0.103 0.000 1.019 8 G CA 0.219 45.356 45.100 0.063 0.000 1.224 8 G HN 0.653 nan 8.290 nan 0.000 0.510 9 N N -0.239 118.545 118.700 0.139 0.000 3.049 9 N HA 0.277 5.017 4.740 0.001 0.000 0.241 9 N C -0.428 175.242 175.510 0.267 0.000 1.323 9 N CA -0.528 52.639 53.050 0.195 0.000 0.824 9 N CB 0.607 39.229 38.487 0.225 0.000 1.557 9 N HN 0.686 nan 8.380 nan 0.000 0.612 10 K N 0.997 121.519 120.400 0.203 0.000 2.185 10 K HA 0.689 5.009 4.320 0.001 0.000 0.269 10 K C -0.925 175.807 176.600 0.219 0.000 0.987 10 K CA -0.836 55.584 56.287 0.222 0.000 0.865 10 K CB 1.963 34.545 32.500 0.137 0.000 1.090 10 K HN 0.013 nan 8.250 nan 0.000 0.450 11 V N 2.614 122.677 119.914 0.249 0.000 2.384 11 V HA 0.124 4.245 4.120 0.001 0.000 0.287 11 V C -0.851 175.368 176.094 0.210 0.000 1.020 11 V CA -0.659 61.749 62.300 0.180 0.000 0.850 11 V CB 1.370 33.224 31.823 0.051 0.000 0.987 11 V HN 0.849 nan 8.190 nan 0.000 0.436 12 D N 4.846 125.390 120.400 0.240 0.000 2.454 12 D HA 0.294 4.935 4.640 0.001 0.000 0.225 12 D C -0.637 175.901 176.300 0.397 0.000 1.081 12 D CA -0.227 53.925 54.000 0.254 0.000 0.864 12 D CB 1.441 42.337 40.800 0.161 0.000 1.040 12 D HN 0.476 nan 8.370 nan 0.000 0.517 13 L N 5.834 127.286 121.223 0.382 0.000 2.257 13 L HA 0.400 4.741 4.340 0.001 0.000 0.290 13 L C -1.207 175.910 176.870 0.411 0.000 1.044 13 L CA -0.558 54.538 54.840 0.427 0.000 0.810 13 L CB 0.142 42.415 42.059 0.356 0.000 1.193 13 L HN 0.293 nan 8.230 nan 0.000 0.425 14 Y N 3.248 123.527 120.300 -0.035 0.000 2.665 14 Y HA 1.026 5.577 4.550 0.000 0.000 0.336 14 Y C -0.091 175.337 175.900 -0.787 0.000 1.085 14 Y CA -0.954 56.791 58.100 -0.593 0.000 1.096 14 Y CB 1.293 39.545 38.460 -0.348 0.000 1.301 14 Y HN 0.612 nan 8.280 nan 0.000 0.493 15 G N 0.426 108.491 108.800 -1.224 0.000 2.554 15 G HA2 0.639 4.599 3.960 0.001 0.000 0.306 15 G HA3 0.639 4.599 3.960 0.001 0.000 0.306 15 G C -2.046 172.719 174.900 -0.224 0.000 1.320 15 G CA -1.348 43.425 45.100 -0.544 0.000 0.800 15 G HN 0.592 nan 8.290 nan 0.000 0.481 16 K N -1.342 119.073 120.400 0.024 0.000 2.555 16 K HA 0.711 5.032 4.320 0.001 0.000 0.279 16 K C -1.573 175.083 176.600 0.095 0.000 0.986 16 K CA -0.762 55.559 56.287 0.056 0.000 0.880 16 K CB 2.716 35.219 32.500 0.006 0.000 1.474 16 K HN 1.124 nan 8.250 nan 0.000 0.433 17 A N 1.481 124.340 122.820 0.065 0.000 2.679 17 A HA 0.407 4.728 4.320 0.001 0.000 0.288 17 A C -1.237 176.301 177.584 -0.077 0.000 1.160 17 A CA -0.552 51.499 52.037 0.023 0.000 0.763 17 A CB 0.647 19.724 19.000 0.129 0.000 1.270 17 A HN 0.222 nan 8.150 nan 0.000 0.417 18 V N 2.156 121.893 119.914 -0.295 0.000 2.318 18 V HA 0.546 4.666 4.120 0.001 0.000 0.271 18 V C 1.052 177.015 176.094 -0.218 0.000 1.030 18 V CA -0.025 62.075 62.300 -0.333 0.000 0.844 18 V CB 1.252 32.648 31.823 -0.712 0.000 1.015 18 V HN 0.975 nan 8.190 nan 0.000 0.460 19 G N 5.064 113.799 108.800 -0.107 0.000 2.360 19 G HA2 0.501 4.461 3.960 0.001 0.000 0.279 19 G HA3 0.501 4.461 3.960 0.001 0.000 0.279 19 G C -0.959 173.917 174.900 -0.040 0.000 1.189 19 G CA -0.024 45.043 45.100 -0.054 0.000 0.941 19 G HN 0.499 nan 8.290 nan 0.000 0.445 20 L N 1.997 123.225 121.223 0.008 0.000 2.393 20 L HA 0.817 5.157 4.340 0.001 0.000 0.260 20 L C -1.038 175.895 176.870 0.105 0.000 1.002 20 L CA -1.248 53.632 54.840 0.067 0.000 0.818 20 L CB 2.477 44.607 42.059 0.119 0.000 1.369 20 L HN 0.678 nan 8.230 nan 0.000 0.412 21 H N 1.890 120.993 119.070 0.055 0.000 3.026 21 H HA 0.567 5.123 4.556 0.001 0.000 0.352 21 H C -1.708 173.666 175.328 0.075 0.000 1.090 21 H CA -0.437 55.571 56.048 -0.067 0.000 1.268 21 H CB 1.092 30.745 29.762 -0.182 0.000 1.816 21 H HN 0.465 nan 8.280 nan 0.000 0.518 22 Y N 3.427 123.486 120.300 -0.401 0.000 2.376 22 Y HA 0.423 4.973 4.550 0.000 0.000 0.325 22 Y C -0.658 175.025 175.900 -0.362 0.000 1.199 22 Y CA -1.085 56.912 58.100 -0.170 0.000 1.206 22 Y CB 0.823 39.246 38.460 -0.061 0.000 1.229 22 Y HN 0.474 nan 8.280 nan 0.000 0.480 23 F N 0.388 120.519 119.950 0.301 0.000 2.536 23 F HA 0.587 5.114 4.527 0.000 0.000 0.322 23 F C -0.227 175.630 175.800 0.096 0.000 1.144 23 F CA -0.484 57.642 58.000 0.209 0.000 0.924 23 F CB 2.053 41.167 39.000 0.189 0.000 1.181 23 F HN 0.222 nan 8.300 nan 0.000 0.438 24 S N 1.452 117.289 115.700 0.228 0.000 2.556 24 S HA 0.419 4.889 4.470 0.001 0.000 0.271 24 S C -1.166 173.501 174.600 0.112 0.000 1.135 24 S CA -1.326 56.944 58.200 0.115 0.000 0.858 24 S CB 2.279 65.518 63.200 0.064 0.000 1.114 24 S HN 0.581 nan 8.310 nan 0.000 0.468 25 K N 0.989 121.436 120.400 0.078 0.000 2.382 25 K HA 0.531 4.851 4.320 0.001 0.000 0.275 25 K C 0.872 177.509 176.600 0.062 0.000 1.009 25 K CA 0.344 56.675 56.287 0.074 0.000 0.970 25 K CB -0.195 32.341 32.500 0.060 0.000 0.934 25 K HN 0.939 nan 8.250 nan 0.000 0.479 26 G N 2.984 111.822 108.800 0.063 0.000 2.550 26 G HA2 -0.410 3.550 3.960 0.001 0.000 0.277 26 G HA3 -0.410 3.550 3.960 0.001 0.000 0.277 26 G C 0.387 175.315 174.900 0.048 0.000 1.190 26 G CA 0.314 45.444 45.100 0.050 0.000 0.971 26 G HN 0.969 nan 8.290 nan 0.000 0.559 27 N N 2.358 121.077 118.700 0.032 0.000 2.398 27 N HA 0.263 5.003 4.740 0.001 0.000 0.188 27 N C 1.767 177.287 175.510 0.016 0.000 1.122 27 N CA 1.562 54.624 53.050 0.021 0.000 0.866 27 N CB -0.136 38.357 38.487 0.010 0.000 0.970 27 N HN 2.451 nan 8.380 nan 0.000 0.462 28 G N 1.026 109.840 108.800 0.024 0.000 2.203 28 G HA2 -0.331 3.629 3.960 0.001 0.000 0.263 28 G HA3 -0.331 3.629 3.960 0.001 0.000 0.263 28 G C 0.571 175.472 174.900 0.001 0.000 1.012 28 G CA 0.567 45.679 45.100 0.020 0.000 0.749 28 G HN 0.526 nan 8.290 nan 0.000 0.512 29 E N -0.856 119.341 120.200 -0.005 0.000 2.409 29 E HA -0.050 4.300 4.350 0.001 0.000 0.198 29 E C 1.889 178.475 176.600 -0.023 0.000 1.024 29 E CA 0.784 57.172 56.400 -0.020 0.000 0.861 29 E CB 0.009 29.697 29.700 -0.020 0.000 0.788 29 E HN 0.542 nan 8.360 nan 0.000 0.521 30 N N 0.110 118.806 118.700 -0.007 0.000 2.203 30 N HA -0.026 4.715 4.740 0.001 0.000 0.207 30 N C -0.512 174.997 175.510 -0.002 0.000 1.130 30 N CA -0.167 52.882 53.050 -0.003 0.000 0.861 30 N CB 0.632 39.129 38.487 0.015 0.000 1.005 30 N HN -0.020 nan 8.380 nan 0.000 0.507 31 S N -1.480 114.214 115.700 -0.010 0.000 2.687 31 S HA 0.121 4.591 4.470 0.001 0.000 0.283 31 S C 1.047 175.628 174.600 -0.032 0.000 1.170 31 S CA -0.754 57.437 58.200 -0.014 0.000 1.008 31 S CB 0.910 64.102 63.200 -0.013 0.000 1.026 31 S HN 0.257 nan 8.310 nan 0.000 0.541 32 Y N 2.401 122.584 120.300 -0.195 0.000 2.049 32 Y HA 0.029 4.579 4.550 0.000 0.000 0.277 32 Y C 2.103 177.856 175.900 -0.246 0.000 1.143 32 Y CA 2.362 60.305 58.100 -0.262 0.000 1.115 32 Y CB -0.945 37.240 38.460 -0.459 0.000 0.975 32 Y HN 0.786 nan 8.280 nan 0.000 0.487 33 G N -1.205 107.438 108.800 -0.262 0.000 3.020 33 G HA2 0.431 4.392 3.960 0.001 0.000 0.217 33 G HA3 0.431 4.392 3.960 0.001 0.000 0.217 33 G C 0.379 175.354 174.900 0.124 0.000 1.144 33 G CA 0.394 45.385 45.100 -0.181 0.000 0.760 33 G HN 0.969 nan 8.290 nan 0.000 0.548 34 G N -0.368 108.475 108.800 0.072 0.000 2.566 34 G HA2 -0.070 3.890 3.960 0.001 0.000 0.599 34 G HA3 -0.070 3.890 3.960 0.001 0.000 0.599 34 G C -1.215 173.784 174.900 0.166 0.000 1.292 34 G CA -0.198 44.963 45.100 0.103 0.000 0.922 34 G HN 0.620 nan 8.290 nan 0.000 0.514 35 N N 0.234 118.973 118.700 0.066 0.000 2.264 35 N HA 0.685 5.425 4.740 0.001 0.000 0.288 35 N C 0.101 175.529 175.510 -0.136 0.000 1.094 35 N CA 0.923 53.985 53.050 0.019 0.000 0.817 35 N CB 1.972 40.479 38.487 0.034 0.000 1.604 35 N HN 2.479 nan 8.380 nan 0.000 0.473 36 G N 1.710 110.296 108.800 -0.356 0.000 2.331 36 G HA2 -0.085 3.875 3.960 0.001 0.000 0.402 36 G HA3 -0.085 3.875 3.960 0.001 0.000 0.402 36 G C -1.614 172.705 174.900 -0.968 0.000 1.275 36 G CA -0.794 43.970 45.100 -0.560 0.000 1.003 36 G HN 0.641 nan 8.290 nan 0.000 0.500 37 D N -0.022 120.004 120.400 -0.623 0.000 2.389 37 D HA 0.522 5.162 4.640 0.001 0.000 0.247 37 D C 1.216 177.310 176.300 -0.343 0.000 1.128 37 D CA -0.056 53.705 54.000 -0.399 0.000 0.884 37 D CB 0.543 41.268 40.800 -0.126 0.000 1.194 37 D HN 0.304 nan 8.370 nan 0.000 0.441 38 M N 2.234 121.662 119.600 -0.286 0.000 2.511 38 M HA 0.088 4.568 4.480 0.001 0.000 0.387 38 M C -0.030 176.266 176.300 -0.007 0.000 1.112 38 M CA -0.317 54.822 55.300 -0.269 0.000 0.921 38 M CB -0.295 31.932 32.600 -0.621 0.000 1.501 38 M HN 0.236 nan 8.290 nan 0.000 0.538 39 T N 2.849 117.411 114.554 0.013 0.000 2.933 39 T HA 0.149 4.499 4.350 0.001 0.000 0.306 39 T C -0.365 174.435 174.700 0.168 0.000 1.045 39 T CA 0.874 63.008 62.100 0.057 0.000 1.143 39 T CB -0.061 68.816 68.868 0.013 0.000 1.003 39 T HN 0.439 nan 8.240 nan 0.000 0.540 40 Y N -0.316 119.991 120.300 0.012 0.000 2.744 40 Y HA 0.785 5.335 4.550 0.001 0.000 0.330 40 Y C -0.846 175.097 175.900 0.071 0.000 1.263 40 Y CA -1.691 56.431 58.100 0.037 0.000 1.065 40 Y CB 0.742 39.210 38.460 0.014 0.000 1.306 40 Y HN 0.753 nan 8.280 nan 0.000 0.459 41 A N 1.137 124.120 122.820 0.272 0.000 2.564 41 A HA 0.984 5.304 4.320 0.001 0.000 0.288 41 A C -1.412 176.370 177.584 0.329 0.000 1.164 41 A CA -1.170 50.966 52.037 0.165 0.000 0.712 41 A CB 2.022 21.096 19.000 0.124 0.000 1.303 41 A HN 0.667 nan 8.150 nan 0.000 0.418 42 R N -1.059 119.572 120.500 0.218 0.000 2.836 42 R HA 0.827 5.168 4.340 0.001 0.000 0.269 42 R C -2.070 174.282 176.300 0.086 0.000 1.010 42 R CA -0.705 55.500 56.100 0.176 0.000 0.930 42 R CB 1.542 31.885 30.300 0.071 0.000 1.218 42 R HN 0.793 nan 8.270 nan 0.000 0.473 43 L N -0.765 120.452 121.223 -0.011 0.000 2.545 43 L HA 0.775 5.116 4.340 0.001 0.000 0.258 43 L C -0.800 175.845 176.870 -0.375 0.000 0.942 43 L CA 0.055 54.848 54.840 -0.078 0.000 0.855 43 L CB 2.410 44.606 42.059 0.229 0.000 1.374 43 L HN 0.818 nan 8.230 nan 0.000 0.411 44 G N 2.080 110.576 108.800 -0.507 0.000 2.488 44 G HA2 0.647 4.607 3.960 0.001 0.000 0.301 44 G HA3 0.647 4.607 3.960 0.001 0.000 0.301 44 G C -2.080 172.768 174.900 -0.087 0.000 1.339 44 G CA -0.009 44.778 45.100 -0.522 0.000 0.803 44 G HN 1.128 nan 8.290 nan 0.000 0.482 45 F N -0.790 119.304 119.950 0.240 0.000 2.654 45 F HA 0.772 5.300 4.527 0.001 0.000 0.314 45 F C -1.095 174.914 175.800 0.349 0.000 1.116 45 F CA -1.657 56.566 58.000 0.371 0.000 1.017 45 F CB 1.297 40.446 39.000 0.248 0.000 1.285 45 F HN 0.603 nan 8.300 nan 0.000 0.448 46 K N 2.412 123.146 120.400 0.556 0.000 2.376 46 K HA 0.844 5.164 4.320 0.001 0.000 0.257 46 K C -0.508 176.312 176.600 0.367 0.000 0.939 46 K CA -1.035 55.471 56.287 0.366 0.000 0.809 46 K CB 2.356 34.972 32.500 0.193 0.000 1.121 46 K HN 1.021 nan 8.250 nan 0.000 0.425 47 G N 1.423 110.445 108.800 0.370 0.000 2.432 47 G HA2 0.474 4.435 3.960 0.001 0.000 0.331 47 G HA3 0.474 4.435 3.960 0.001 0.000 0.331 47 G C -1.455 173.604 174.900 0.265 0.000 1.170 47 G CA -0.531 44.732 45.100 0.272 0.000 0.943 47 G HN 0.678 nan 8.290 nan 0.000 0.483 48 E N -0.282 120.048 120.200 0.216 0.000 2.287 48 E HA 0.475 4.825 4.350 0.001 0.000 0.274 48 E C -1.549 175.152 176.600 0.170 0.000 0.896 48 E CA -0.577 55.948 56.400 0.209 0.000 0.788 48 E CB 2.178 31.974 29.700 0.159 0.000 1.244 48 E HN 0.441 nan 8.360 nan 0.000 0.408 49 T N 3.112 117.770 114.554 0.172 0.000 2.876 49 T HA 0.332 4.682 4.350 0.001 0.000 0.289 49 T C -1.091 173.689 174.700 0.133 0.000 1.014 49 T CA -0.480 61.705 62.100 0.142 0.000 0.986 49 T CB 1.454 70.402 68.868 0.133 0.000 1.021 49 T HN 0.462 nan 8.240 nan 0.000 0.458 50 Q N 4.179 124.043 119.800 0.107 0.000 2.390 50 Q HA 0.394 4.734 4.340 0.001 0.000 0.249 50 Q C 1.093 177.152 176.000 0.097 0.000 0.996 50 Q CA -0.271 55.590 55.803 0.097 0.000 0.899 50 Q CB 1.024 29.806 28.738 0.072 0.000 1.216 50 Q HN 0.704 nan 8.270 nan 0.000 0.465 51 I N 1.645 122.284 120.570 0.114 0.000 2.315 51 I HA -0.246 3.924 4.170 0.001 0.000 0.248 51 I C 0.710 176.884 176.117 0.095 0.000 1.117 51 I CA 1.007 62.371 61.300 0.107 0.000 1.404 51 I CB -0.211 37.864 38.000 0.125 0.000 1.071 51 I HN 0.716 nan 8.210 nan 0.000 0.419 52 N N -2.429 116.330 118.700 0.098 0.000 3.593 52 N HA 0.049 4.789 4.740 0.001 0.000 0.357 52 N C -0.118 175.433 175.510 0.068 0.000 1.518 52 N CA -0.399 52.700 53.050 0.081 0.000 0.823 52 N CB 0.295 38.837 38.487 0.092 0.000 2.346 52 N HN -0.284 nan 8.380 nan 0.000 0.521 53 S N -0.784 114.948 115.700 0.053 0.000 2.634 53 S HA 0.244 4.714 4.470 0.001 0.000 0.221 53 S C -0.533 174.059 174.600 -0.014 0.000 0.952 53 S CA -0.032 58.181 58.200 0.022 0.000 0.930 53 S CB -0.584 62.625 63.200 0.015 0.000 0.780 53 S HN 0.476 nan 8.310 nan 0.000 0.498 54 D N -0.403 119.993 120.400 -0.007 0.000 2.097 54 D HA 0.115 4.756 4.640 0.001 0.000 0.325 54 D C -0.256 176.028 176.300 -0.027 0.000 1.087 54 D CA -0.205 53.699 54.000 -0.159 0.000 0.917 54 D CB 0.193 40.757 40.800 -0.394 0.000 1.784 54 D HN 0.181 nan 8.370 nan 0.000 0.532 55 L N 2.138 123.484 121.223 0.205 0.000 2.292 55 L HA 0.400 4.740 4.340 0.001 0.000 0.284 55 L C -0.649 176.338 176.870 0.196 0.000 1.065 55 L CA 0.585 55.615 54.840 0.316 0.000 0.806 55 L CB 1.299 43.564 42.059 0.343 0.000 1.175 55 L HN -0.197 nan 8.230 nan 0.000 0.431 56 T N 3.771 118.450 114.554 0.208 0.000 2.921 56 T HA 0.672 5.023 4.350 0.001 0.000 0.297 56 T C -0.133 174.748 174.700 0.301 0.000 1.013 56 T CA -0.526 61.689 62.100 0.192 0.000 0.990 56 T CB 1.562 70.498 68.868 0.114 0.000 1.023 56 T HN 0.794 nan 8.240 nan 0.000 0.447 57 G N 1.988 110.964 108.800 0.294 0.000 2.389 57 G HA2 0.693 4.653 3.960 0.001 0.000 0.328 57 G HA3 0.693 4.653 3.960 0.001 0.000 0.328 57 G C -1.485 173.683 174.900 0.447 0.000 1.133 57 G CA -0.617 44.689 45.100 0.344 0.000 0.891 57 G HN 0.668 nan 8.290 nan 0.000 0.485 58 Y N -1.137 119.265 120.300 0.170 0.000 2.581 58 Y HA 0.811 5.361 4.550 0.001 0.000 0.337 58 Y C -0.132 175.898 175.900 0.217 0.000 1.108 58 Y CA -1.988 56.222 58.100 0.184 0.000 1.033 58 Y CB 1.184 39.754 38.460 0.184 0.000 1.318 58 Y HN 0.909 nan 8.280 nan 0.000 0.459 59 G N 1.078 110.009 108.800 0.218 0.000 2.696 59 G HA2 0.576 4.537 3.960 0.001 0.000 0.295 59 G HA3 0.576 4.537 3.960 0.001 0.000 0.295 59 G C -2.350 172.591 174.900 0.067 0.000 1.398 59 G CA -1.001 44.160 45.100 0.101 0.000 0.920 59 G HN 0.853 nan 8.290 nan 0.000 0.492 60 Q N -0.480 119.139 119.800 -0.303 0.000 2.391 60 Q HA 0.544 4.884 4.340 0.001 0.000 0.279 60 Q C -2.347 173.294 176.000 -0.599 0.000 1.028 60 Q CA -0.942 54.585 55.803 -0.461 0.000 0.836 60 Q CB 2.985 31.405 28.738 -0.530 0.000 1.414 60 Q HN 0.655 nan 8.270 nan 0.000 0.397 61 W N 3.269 124.052 121.300 -0.861 0.000 3.211 61 W HA 0.509 5.169 4.660 0.001 0.000 0.335 61 W C -1.889 174.351 176.519 -0.465 0.000 1.113 61 W CA -0.223 56.701 57.345 -0.700 0.000 1.235 61 W CB 1.492 30.413 29.460 -0.899 0.000 1.365 61 W HN 0.661 nan 8.180 nan 0.000 0.476 62 E N 4.744 124.355 120.200 -0.982 0.000 2.272 62 E HA 0.389 4.740 4.350 0.001 0.000 0.269 62 E C -2.260 173.706 176.600 -1.056 0.000 0.877 62 E CA -0.937 54.937 56.400 -0.877 0.000 0.755 62 E CB 2.266 31.742 29.700 -0.374 0.000 1.192 62 E HN 0.488 nan 8.360 nan 0.000 0.422 63 Y N 2.878 122.525 120.300 -1.089 0.000 2.457 63 Y HA 0.348 4.898 4.550 0.001 0.000 0.343 63 Y C -1.133 174.478 175.900 -0.482 0.000 0.994 63 Y CA -0.903 56.692 58.100 -0.842 0.000 1.031 63 Y CB 1.655 39.537 38.460 -0.963 0.000 1.246 63 Y HN 0.617 nan 8.280 nan 0.000 0.449 64 N N 4.272 122.564 118.700 -0.680 0.000 2.426 64 N HA 0.400 5.140 4.740 0.001 0.000 0.275 64 N C -1.982 173.349 175.510 -0.297 0.000 1.019 64 N CA -0.217 52.635 53.050 -0.331 0.000 0.941 64 N CB 0.517 38.775 38.487 -0.381 0.000 1.123 64 N HN 0.402 nan 8.380 nan 0.000 0.486 65 F N 1.990 122.012 119.950 0.120 0.000 2.402 65 F HA 0.315 4.842 4.527 0.001 0.000 0.355 65 F C 0.303 176.177 175.800 0.123 0.000 1.123 65 F CA -0.834 57.272 58.000 0.176 0.000 1.021 65 F CB 1.552 40.672 39.000 0.201 0.000 1.160 65 F HN 0.270 nan 8.300 nan 0.000 0.451 66 Q N 1.845 121.771 119.800 0.210 0.000 2.314 66 Q HA 0.253 4.593 4.340 0.001 0.000 0.258 66 Q C 0.914 177.002 176.000 0.147 0.000 0.954 66 Q CA 0.117 56.004 55.803 0.140 0.000 0.890 66 Q CB 1.668 30.427 28.738 0.034 0.000 1.210 66 Q HN 0.972 nan 8.270 nan 0.000 0.410 67 G N 2.133 111.011 108.800 0.130 0.000 3.044 67 G HA2 -0.104 3.857 3.960 0.001 0.000 0.223 67 G HA3 -0.104 3.857 3.960 0.001 0.000 0.223 67 G C 0.597 175.522 174.900 0.041 0.000 1.123 67 G CA -0.174 44.977 45.100 0.084 0.000 0.765 67 G HN 0.595 nan 8.290 nan 0.000 0.546 68 N N 0.926 119.639 118.700 0.022 0.000 2.362 68 N HA 0.067 4.807 4.740 0.001 0.000 0.204 68 N C -0.134 175.365 175.510 -0.018 0.000 1.166 68 N CA -0.362 52.678 53.050 -0.016 0.000 0.831 68 N CB -0.147 38.303 38.487 -0.062 0.000 1.008 68 N HN 0.019 nan 8.380 nan 0.000 0.472 69 N N 0.033 118.734 118.700 0.002 0.000 2.485 69 N HA 0.241 4.981 4.740 0.001 0.000 0.280 69 N C -0.046 175.467 175.510 0.005 0.000 1.205 69 N CA -0.457 52.593 53.050 -0.000 0.000 0.959 69 N CB 1.512 40.005 38.487 0.011 0.000 1.206 69 N HN 0.308 nan 8.380 nan 0.000 0.545 70 S N -0.927 114.774 115.700 0.002 0.000 2.707 70 S HA 0.281 4.751 4.470 0.001 0.000 0.276 70 S C 0.426 175.032 174.600 0.010 0.000 1.179 70 S CA -0.497 57.705 58.200 0.003 0.000 0.992 70 S CB 0.951 64.151 63.200 -0.001 0.000 1.030 70 S HN 0.483 nan 8.310 nan 0.000 0.554 71 E N 0.242 120.447 120.200 0.009 0.000 2.403 71 E HA 0.189 4.539 4.350 0.001 0.000 0.187 71 E C 1.070 177.675 176.600 0.009 0.000 1.073 71 E CA -0.104 56.303 56.400 0.012 0.000 0.888 71 E CB -0.145 29.560 29.700 0.009 0.000 1.035 71 E HN 0.712 nan 8.360 nan 0.000 0.471 72 G N 0.752 109.556 108.800 0.006 0.000 2.783 72 G HA2 0.224 4.184 3.960 0.001 0.000 0.182 72 G HA3 0.224 4.184 3.960 0.001 0.000 0.182 72 G C 1.060 175.963 174.900 0.004 0.000 1.516 72 G CA 0.249 45.351 45.100 0.003 0.000 1.079 72 G HN 0.189 nan 8.290 nan 0.000 0.573 73 A N 0.159 122.979 122.820 0.001 0.000 1.969 73 A HA -0.003 4.318 4.320 0.001 0.000 0.218 73 A C 1.869 179.453 177.584 -0.001 0.000 1.169 73 A CA 2.127 54.163 52.037 -0.000 0.000 0.635 73 A CB -0.486 18.512 19.000 -0.004 0.000 0.810 73 A HN 0.592 nan 8.150 nan 0.000 0.445 74 D N 0.188 120.586 120.400 -0.003 0.000 2.363 74 D HA 0.122 4.762 4.640 0.001 0.000 0.226 74 D C 1.616 177.917 176.300 0.002 0.000 1.020 74 D CA 0.842 54.838 54.000 -0.007 0.000 0.892 74 D CB -0.428 40.364 40.800 -0.014 0.000 0.900 74 D HN 0.352 nan 8.370 nan 0.000 0.531 75 A N 1.510 124.338 122.820 0.013 0.000 1.923 75 A HA -0.312 4.009 4.320 0.001 0.000 0.222 75 A C 2.167 179.776 177.584 0.042 0.000 1.258 75 A CA 1.969 54.023 52.037 0.029 0.000 0.670 75 A CB -0.589 18.432 19.000 0.035 0.000 0.834 75 A HN 0.213 nan 8.150 nan 0.000 0.470 76 Q N -0.213 119.607 119.800 0.034 0.000 2.451 76 Q HA 0.010 4.350 4.340 0.001 0.000 0.206 76 Q C 0.152 176.153 176.000 0.001 0.000 0.947 76 Q CA 0.567 56.392 55.803 0.036 0.000 0.937 76 Q CB -0.791 27.966 28.738 0.031 0.000 1.025 76 Q HN 0.594 nan 8.270 nan 0.000 0.511 77 T N 1.378 115.924 114.554 -0.012 0.000 2.708 77 T HA 0.223 4.574 4.350 0.001 0.000 0.271 77 T C 1.164 175.830 174.700 -0.057 0.000 0.985 77 T CA 1.067 63.144 62.100 -0.039 0.000 1.229 77 T CB 0.016 68.860 68.868 -0.040 0.000 0.934 77 T HN 0.587 nan 8.240 nan 0.000 0.522 78 G N 4.021 112.768 108.800 -0.089 0.000 2.278 78 G HA2 -0.226 3.735 3.960 0.001 0.000 0.210 78 G HA3 -0.226 3.735 3.960 0.001 0.000 0.210 78 G C 0.126 174.918 174.900 -0.181 0.000 1.000 78 G CA -0.780 44.243 45.100 -0.129 0.000 0.635 78 G HN 0.608 nan 8.290 nan 0.000 0.495 79 N N 2.016 120.628 118.700 -0.148 0.000 2.492 79 N HA 0.520 5.261 4.740 0.001 0.000 0.262 79 N C 0.273 175.525 175.510 -0.431 0.000 1.202 79 N CA 0.892 53.786 53.050 -0.260 0.000 0.926 79 N CB 0.859 39.326 38.487 -0.033 0.000 1.078 79 N HN 0.916 nan 8.380 nan 0.000 0.454 80 K N -1.453 118.422 120.400 -0.875 0.000 2.607 80 K HA 0.445 4.765 4.320 0.001 0.000 0.287 80 K C -1.390 174.507 176.600 -1.173 0.000 0.996 80 K CA -0.936 54.893 56.287 -0.763 0.000 0.876 80 K CB 0.648 32.867 32.500 -0.468 0.000 1.496 80 K HN 0.136 nan 8.250 nan 0.000 0.415 81 T N 1.571 115.748 114.554 -0.629 0.000 2.744 81 T HA 0.271 4.621 4.350 0.001 0.000 0.291 81 T C 0.646 175.103 174.700 -0.405 0.000 0.957 81 T CA -0.599 61.237 62.100 -0.439 0.000 1.002 81 T CB 1.105 69.945 68.868 -0.046 0.000 0.919 81 T HN 0.518 nan 8.240 nan 0.000 0.468 82 R N 2.044 122.273 120.500 -0.452 0.000 2.140 82 R HA 0.357 4.698 4.340 0.001 0.000 0.213 82 R C 0.098 176.228 176.300 -0.283 0.000 1.059 82 R CA 0.644 56.530 56.100 -0.357 0.000 1.000 82 R CB 0.257 30.361 30.300 -0.328 0.000 0.910 82 R HN 0.458 nan 8.270 nan 0.000 0.455 83 L N -1.074 119.981 121.223 -0.281 0.000 2.466 83 L HA 0.629 4.969 4.340 0.001 0.000 0.258 83 L C -1.672 175.068 176.870 -0.218 0.000 0.973 83 L CA -1.028 53.710 54.840 -0.169 0.000 0.826 83 L CB 2.544 44.549 42.059 -0.090 0.000 1.372 83 L HN -0.074 nan 8.230 nan 0.000 0.409 84 A N 2.903 125.639 122.820 -0.140 0.000 2.538 84 A HA 0.702 5.022 4.320 0.001 0.000 0.293 84 A C -1.316 176.227 177.584 -0.068 0.000 1.065 84 A CA -0.383 51.573 52.037 -0.136 0.000 0.936 84 A CB 0.376 19.413 19.000 0.063 0.000 1.481 84 A HN 0.615 nan 8.150 nan 0.000 0.394 85 F N -0.414 119.516 119.950 -0.033 0.000 2.923 85 F HA 0.982 5.509 4.527 0.001 0.000 0.323 85 F C -0.268 175.488 175.800 -0.074 0.000 1.189 85 F CA -1.029 56.925 58.000 -0.076 0.000 0.930 85 F CB 0.942 39.875 39.000 -0.112 0.000 1.414 85 F HN 1.261 nan 8.300 nan 0.000 0.496 86 A N -0.242 122.737 122.820 0.265 0.000 2.604 86 A HA 0.932 5.253 4.320 0.001 0.000 0.295 86 A C -0.769 176.720 177.584 -0.159 0.000 1.067 86 A CA -0.160 51.888 52.037 0.019 0.000 0.683 86 A CB 1.278 20.310 19.000 0.053 0.000 1.281 86 A HN 2.148 nan 8.150 nan 0.000 0.407 87 G N -0.697 107.803 108.800 -0.500 0.000 2.554 87 G HA2 0.624 4.584 3.960 0.001 0.000 0.306 87 G HA3 0.624 4.584 3.960 0.001 0.000 0.306 87 G C -2.064 172.822 174.900 -0.024 0.000 1.320 87 G CA -0.582 44.316 45.100 -0.338 0.000 0.800 87 G HN 0.994 nan 8.290 nan 0.000 0.481 88 L N 0.606 122.094 121.223 0.442 0.000 2.438 88 L HA 0.499 4.839 4.340 0.001 0.000 0.270 88 L C -0.348 176.850 176.870 0.547 0.000 0.972 88 L CA -0.928 54.219 54.840 0.511 0.000 0.831 88 L CB 2.485 44.739 42.059 0.325 0.000 1.273 88 L HN 0.785 nan 8.230 nan 0.000 0.405 89 K N 2.276 122.917 120.400 0.402 0.000 2.182 89 K HA 0.569 4.889 4.320 0.001 0.000 0.262 89 K C -1.699 175.053 176.600 0.253 0.000 0.957 89 K CA -0.679 55.728 56.287 0.200 0.000 0.842 89 K CB 2.291 34.748 32.500 -0.072 0.000 1.099 89 K HN 0.467 nan 8.250 nan 0.000 0.438 90 Y N 2.963 123.314 120.300 0.085 0.000 2.331 90 Y HA 0.395 4.945 4.550 0.001 0.000 0.326 90 Y C 0.415 176.352 175.900 0.061 0.000 1.020 90 Y CA 0.359 58.507 58.100 0.080 0.000 1.136 90 Y CB 1.354 39.877 38.460 0.104 0.000 1.157 90 Y HN 1.121 nan 8.280 nan 0.000 0.444 91 A N 3.785 126.267 122.820 -0.564 0.000 5.172 91 A HA -0.376 3.944 4.320 0.001 0.000 0.351 91 A C 1.157 178.636 177.584 -0.175 0.000 1.659 91 A CA 2.565 54.325 52.037 -0.462 0.000 0.696 91 A CB -1.638 16.919 19.000 -0.739 0.000 1.492 91 A HN 0.804 nan 8.150 nan 0.000 0.407 92 D N -1.522 118.829 120.400 -0.082 0.000 2.500 92 D HA 0.310 4.950 4.640 0.001 0.000 0.218 92 D C 1.681 178.038 176.300 0.096 0.000 1.140 92 D CA 0.756 54.767 54.000 0.019 0.000 0.830 92 D CB 0.342 41.184 40.800 0.069 0.000 1.055 92 D HN 0.260 nan 8.370 nan 0.000 0.512 93 V N 0.918 120.947 119.914 0.191 0.000 2.332 93 V HA 0.039 4.160 4.120 0.001 0.000 0.248 93 V C 1.493 177.684 176.094 0.162 0.000 1.055 93 V CA 1.700 64.187 62.300 0.313 0.000 1.038 93 V CB -0.644 31.443 31.823 0.439 0.000 0.651 93 V HN 0.406 nan 8.190 nan 0.000 0.450 94 G N -0.502 108.348 108.800 0.084 0.000 2.343 94 G HA2 0.160 4.121 3.960 0.001 0.000 0.465 94 G HA3 0.160 4.121 3.960 0.001 0.000 0.465 94 G C -0.483 174.437 174.900 0.034 0.000 1.282 94 G CA -0.269 44.759 45.100 -0.119 0.000 0.996 94 G HN 0.838 nan 8.290 nan 0.000 0.521 95 S N -1.255 114.397 115.700 -0.080 0.000 2.638 95 S HA 0.879 5.349 4.470 0.001 0.000 0.298 95 S C -0.889 173.885 174.600 0.289 0.000 1.111 95 S CA -0.472 57.803 58.200 0.125 0.000 1.027 95 S CB 2.274 65.495 63.200 0.034 0.000 1.064 95 S HN 1.951 nan 8.310 nan 0.000 0.525 96 F N 1.453 121.553 119.950 0.250 0.000 2.607 96 F HA 0.555 5.083 4.527 0.001 0.000 0.322 96 F C -1.931 173.991 175.800 0.202 0.000 1.176 96 F CA -0.498 57.645 58.000 0.239 0.000 0.977 96 F CB 1.350 40.497 39.000 0.245 0.000 1.242 96 F HN 0.923 nan 8.300 nan 0.000 0.465 97 D N 3.597 123.612 120.400 -0.641 0.000 2.559 97 D HA 0.518 5.159 4.640 0.001 0.000 0.250 97 D C -1.945 174.008 176.300 -0.578 0.000 1.135 97 D CA -0.699 53.005 54.000 -0.493 0.000 0.955 97 D CB 2.293 42.895 40.800 -0.329 0.000 1.442 97 D HN 0.488 nan 8.370 nan 0.000 0.471 98 Y N -0.256 119.830 120.300 -0.356 0.000 2.519 98 Y HA 0.603 5.153 4.550 0.001 0.000 0.336 98 Y C -0.190 175.723 175.900 0.022 0.000 1.089 98 Y CA 0.303 58.289 58.100 -0.189 0.000 1.025 98 Y CB 1.714 40.103 38.460 -0.118 0.000 1.318 98 Y HN 1.034 nan 8.280 nan 0.000 0.452 99 G N 4.082 112.401 108.800 -0.802 0.000 2.334 99 G HA2 0.054 4.014 3.960 0.001 0.000 0.249 99 G HA3 0.054 4.014 3.960 0.001 0.000 0.249 99 G C -1.743 172.985 174.900 -0.286 0.000 1.327 99 G CA -1.022 43.759 45.100 -0.531 0.000 0.979 99 G HN 0.754 nan 8.290 nan 0.000 0.471 100 R N 1.009 121.457 120.500 -0.087 0.000 2.242 100 R HA 0.538 4.878 4.340 0.001 0.000 0.334 100 R C -0.496 175.862 176.300 0.097 0.000 1.071 100 R CA -0.154 55.909 56.100 -0.061 0.000 0.922 100 R CB 0.024 30.276 30.300 -0.080 0.000 1.023 100 R HN 0.593 nan 8.270 nan 0.000 0.458 101 N N 2.729 121.429 118.700 0.001 0.000 2.825 101 N HA 0.186 4.927 4.740 0.001 0.000 0.253 101 N C -1.668 173.824 175.510 -0.030 0.000 1.426 101 N CA -0.690 52.393 53.050 0.054 0.000 0.851 101 N CB 0.675 39.067 38.487 -0.157 0.000 1.470 101 N HN 0.264 nan 8.380 nan 0.000 0.517 102 Y N 0.176 120.464 120.300 -0.021 0.000 2.480 102 Y HA 0.338 4.888 4.550 0.001 0.000 0.338 102 Y C 1.620 177.553 175.900 0.055 0.000 1.220 102 Y CA 0.715 58.811 58.100 -0.007 0.000 1.430 102 Y CB 0.357 38.851 38.460 0.056 0.000 1.311 102 Y HN 0.481 nan 8.280 nan 0.000 0.575 103 G N 0.752 109.700 108.800 0.246 0.000 2.539 103 G HA2 0.336 4.296 3.960 0.001 0.000 0.258 103 G HA3 0.336 4.296 3.960 0.001 0.000 0.258 103 G C 0.918 176.012 174.900 0.322 0.000 1.202 103 G CA -0.212 45.064 45.100 0.293 0.000 0.851 103 G HN 0.778 nan 8.290 nan 0.000 0.556 104 V N 0.291 120.365 119.914 0.267 0.000 2.407 104 V HA -0.157 3.963 4.120 0.001 0.000 0.248 104 V C 2.575 178.765 176.094 0.159 0.000 1.055 104 V CA 1.837 64.235 62.300 0.163 0.000 1.049 104 V CB -0.996 30.870 31.823 0.071 0.000 0.662 104 V HN 0.382 nan 8.190 nan 0.000 0.455 105 V N -0.261 119.769 119.914 0.194 0.000 2.982 105 V HA -0.225 3.896 4.120 0.001 0.000 0.265 105 V C 2.360 178.569 176.094 0.192 0.000 1.122 105 V CA 2.247 64.650 62.300 0.172 0.000 1.143 105 V CB -1.467 30.473 31.823 0.195 0.000 0.726 105 V HN 0.735 nan 8.190 nan 0.000 0.507 106 Y N 1.635 122.009 120.300 0.123 0.000 2.293 106 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 106 Y C 2.203 178.131 175.900 0.047 0.000 1.137 106 Y CA 1.239 59.406 58.100 0.112 0.000 1.202 106 Y CB -0.386 38.196 38.460 0.202 0.000 0.990 106 Y HN 0.353 nan 8.280 nan 0.000 0.537 107 D N 0.241 120.590 120.400 -0.085 0.000 2.149 107 D HA -0.267 4.373 4.640 0.001 0.000 0.194 107 D C 2.213 178.340 176.300 -0.289 0.000 1.001 107 D CA 1.735 55.625 54.000 -0.183 0.000 0.849 107 D CB -0.514 40.254 40.800 -0.055 0.000 0.939 107 D HN 0.491 nan 8.370 nan 0.000 0.449 108 A N 0.550 123.231 122.820 -0.233 0.000 1.843 108 A HA -0.026 4.295 4.320 0.001 0.000 0.213 108 A C 2.396 179.800 177.584 -0.299 0.000 1.202 108 A CA 0.575 52.418 52.037 -0.323 0.000 0.607 108 A CB -0.794 18.129 19.000 -0.128 0.000 0.847 108 A HN 0.198 nan 8.150 nan 0.000 0.445 109 L N 0.021 121.145 121.223 -0.165 0.000 2.349 109 L HA -0.140 4.200 4.340 0.001 0.000 0.220 109 L C 2.639 179.415 176.870 -0.157 0.000 1.130 109 L CA 0.683 55.479 54.840 -0.072 0.000 0.791 109 L CB -0.847 41.275 42.059 0.106 0.000 0.918 109 L HN 0.515 nan 8.230 nan 0.000 0.444 110 G N -0.577 107.925 108.800 -0.497 0.000 2.440 110 G HA2 -0.310 3.651 3.960 0.001 0.000 0.218 110 G HA3 -0.310 3.651 3.960 0.001 0.000 0.218 110 G C 1.271 176.195 174.900 0.040 0.000 1.154 110 G CA 0.525 45.335 45.100 -0.484 0.000 0.767 110 G HN 0.217 nan 8.290 nan 0.000 0.552 111 Y N 1.848 122.099 120.300 -0.081 0.000 2.139 111 Y HA -0.198 4.352 4.550 0.001 0.000 0.282 111 Y C 3.241 179.229 175.900 0.146 0.000 1.179 111 Y CA 1.469 59.612 58.100 0.072 0.000 1.161 111 Y CB -1.167 37.329 38.460 0.061 0.000 0.970 111 Y HN 0.377 nan 8.280 nan 0.000 0.511 112 T N -3.460 111.245 114.554 0.251 0.000 3.086 112 T HA 0.037 4.388 4.350 0.001 0.000 0.250 112 T C 0.651 175.423 174.700 0.120 0.000 1.074 112 T CA 0.346 62.558 62.100 0.188 0.000 0.988 112 T CB -0.094 68.862 68.868 0.146 0.000 0.988 112 T HN -0.003 nan 8.240 nan 0.000 0.530 113 D N 1.349 121.812 120.400 0.105 0.000 2.845 113 D HA 0.189 4.829 4.640 0.001 0.000 0.235 113 D C 0.564 176.876 176.300 0.018 0.000 1.158 113 D CA -0.228 53.831 54.000 0.098 0.000 0.990 113 D CB -0.109 40.812 40.800 0.202 0.000 1.094 113 D HN 0.228 nan 8.370 nan 0.000 0.486 114 M N 0.853 120.435 119.600 -0.030 0.000 2.289 114 M HA 0.144 4.624 4.480 0.001 0.000 0.335 114 M C 0.226 176.463 176.300 -0.106 0.000 0.961 114 M CA -0.253 54.966 55.300 -0.136 0.000 1.018 114 M CB 0.200 32.598 32.600 -0.336 0.000 1.678 114 M HN 0.081 nan 8.290 nan 0.000 0.589 115 L N 1.457 122.655 121.223 -0.042 0.000 2.482 115 L HA 0.053 4.393 4.340 0.001 0.000 0.273 115 L C -0.919 175.857 176.870 -0.156 0.000 1.228 115 L CA -0.654 54.160 54.840 -0.043 0.000 0.827 115 L CB -0.325 41.761 42.059 0.045 0.000 1.099 115 L HN -0.063 nan 8.230 nan 0.000 0.494 116 P HA -0.162 nan 4.420 nan 0.000 0.218 116 P C 0.726 177.551 177.300 -0.792 0.000 1.148 116 P CA 1.190 63.989 63.100 -0.501 0.000 0.822 116 P CB 0.458 31.939 31.700 -0.366 0.000 0.784 117 E N -2.985 116.890 120.200 -0.541 0.000 3.952 117 E HA 0.145 4.496 4.350 0.001 0.000 0.223 117 E C 0.652 176.975 176.600 -0.462 0.000 1.295 117 E CA -0.008 56.034 56.400 -0.597 0.000 1.670 117 E CB -0.541 28.650 29.700 -0.847 0.000 1.588 117 E HN -0.158 nan 8.360 nan 0.000 0.664 118 F N 1.157 121.106 119.950 -0.001 0.000 2.023 118 F HA 0.541 5.068 4.527 0.001 0.000 0.234 118 F C 1.694 177.541 175.800 0.078 0.000 0.954 118 F CA 0.790 58.828 58.000 0.063 0.000 1.180 118 F CB -0.708 38.321 39.000 0.048 0.000 1.932 118 F HN 0.340 nan 8.300 nan 0.000 0.556 119 G N -1.218 107.820 108.800 0.396 0.000 2.760 119 G HA2 0.351 4.312 3.960 0.001 0.000 0.246 119 G HA3 0.351 4.312 3.960 0.001 0.000 0.246 119 G C 0.631 175.637 174.900 0.176 0.000 1.359 119 G CA -0.181 45.085 45.100 0.277 0.000 0.861 119 G HN 1.894 nan 8.290 nan 0.000 0.541 120 G N -1.110 107.761 108.800 0.118 0.000 2.175 120 G HA2 -0.261 3.700 3.960 0.001 0.000 0.265 120 G HA3 -0.261 3.700 3.960 0.001 0.000 0.265 120 G C 0.913 175.801 174.900 -0.019 0.000 0.979 120 G CA 1.379 46.524 45.100 0.075 0.000 0.663 120 G HN 1.570 nan 8.290 nan 0.000 0.533 121 D N 0.194 120.592 120.400 -0.003 0.000 2.248 121 D HA -0.189 4.452 4.640 0.001 0.000 0.189 121 D C 2.659 178.715 176.300 -0.407 0.000 1.011 121 D CA 2.587 56.516 54.000 -0.119 0.000 0.868 121 D CB -0.358 40.462 40.800 0.033 0.000 0.931 121 D HN 0.714 nan 8.370 nan 0.000 0.449 122 T N -2.343 112.061 114.554 -0.250 0.000 3.160 122 T HA 0.257 4.607 4.350 0.001 0.000 0.257 122 T C 0.991 175.561 174.700 -0.217 0.000 1.147 122 T CA 0.374 62.329 62.100 -0.242 0.000 1.064 122 T CB 0.103 68.943 68.868 -0.046 0.000 0.949 122 T HN 0.171 nan 8.240 nan 0.000 0.526 123 A N 1.218 123.897 122.820 -0.236 0.000 3.215 123 A HA 0.544 4.865 4.320 0.001 0.000 0.269 123 A C -0.533 176.959 177.584 -0.153 0.000 1.517 123 A CA -0.938 51.059 52.037 -0.066 0.000 1.221 123 A CB -0.920 18.125 19.000 0.075 0.000 1.160 123 A HN 0.514 nan 8.150 nan 0.000 0.620 124 Y N 1.132 121.425 120.300 -0.011 0.000 2.610 124 Y HA 0.193 4.743 4.550 0.001 0.000 0.332 124 Y C 1.413 177.255 175.900 -0.097 0.000 1.201 124 Y CA 0.532 58.603 58.100 -0.048 0.000 1.465 124 Y CB 0.490 38.936 38.460 -0.024 0.000 1.283 124 Y HN 0.581 nan 8.280 nan 0.000 0.563 125 S N 1.713 117.410 115.700 -0.005 0.000 2.580 125 S HA 0.139 4.610 4.470 0.001 0.000 0.274 125 S C -0.085 174.453 174.600 -0.103 0.000 1.329 125 S CA -0.598 57.531 58.200 -0.118 0.000 1.036 125 S CB 0.749 63.844 63.200 -0.175 0.000 0.919 125 S HN 0.811 nan 8.310 nan 0.000 0.515 126 D N -0.075 120.227 120.400 -0.164 0.000 2.800 126 D HA -0.150 4.491 4.640 0.001 0.000 0.232 126 D C -0.660 175.509 176.300 -0.219 0.000 1.137 126 D CA 1.200 55.082 54.000 -0.196 0.000 0.718 126 D CB -1.108 39.587 40.800 -0.176 0.000 1.084 126 D HN 0.794 nan 8.370 nan 0.000 0.432 127 D N -0.896 119.402 120.400 -0.170 0.000 2.886 127 D HA 0.312 4.952 4.640 0.001 0.000 0.355 127 D C 0.673 176.935 176.300 -0.063 0.000 1.274 127 D CA -0.514 53.407 54.000 -0.132 0.000 0.836 127 D CB -0.089 40.754 40.800 0.072 0.000 1.109 127 D HN 0.024 nan 8.370 nan 0.000 0.488 128 F N -0.826 118.954 119.950 -0.283 0.000 2.183 128 F HA -0.381 4.147 4.527 0.001 0.000 0.318 128 F C 1.063 176.552 175.800 -0.518 0.000 1.131 128 F CA 0.908 58.590 58.000 -0.530 0.000 0.912 128 F CB -1.292 37.405 39.000 -0.505 0.000 4.134 128 F HN 0.080 nan 8.300 nan 0.000 0.137 129 F N 0.422 120.489 119.950 0.194 0.000 2.765 129 F HA 0.245 4.773 4.527 0.000 0.000 0.302 129 F C 1.735 177.607 175.800 0.120 0.000 1.111 129 F CA 0.620 58.684 58.000 0.107 0.000 1.359 129 F CB -0.471 38.567 39.000 0.064 0.000 1.097 129 F HN 0.228 nan 8.300 nan 0.000 0.577 130 V N -2.813 117.254 119.914 0.255 0.000 3.406 130 V HA 0.551 4.671 4.120 0.001 0.000 0.263 130 V C 0.928 177.132 176.094 0.183 0.000 1.172 130 V CA 0.921 63.365 62.300 0.239 0.000 1.140 130 V CB -0.626 31.321 31.823 0.207 0.000 0.784 130 V HN 0.157 nan 8.190 nan 0.000 0.467 131 G N -0.282 108.554 108.800 0.059 0.000 3.058 131 G HA2 0.493 4.453 3.960 0.001 0.000 0.282 131 G HA3 0.493 4.453 3.960 0.001 0.000 0.282 131 G C -0.973 173.764 174.900 -0.272 0.000 1.248 131 G CA -1.348 43.671 45.100 -0.136 0.000 0.822 131 G HN 0.219 nan 8.290 nan 0.000 0.579 132 R N -0.812 119.380 120.500 -0.513 0.000 2.543 132 R HA 0.523 4.863 4.340 0.001 0.000 0.277 132 R C -0.766 175.348 176.300 -0.310 0.000 1.074 132 R CA -0.015 55.745 56.100 -0.567 0.000 1.076 132 R CB 1.191 31.085 30.300 -0.675 0.000 0.993 132 R HN 0.236 nan 8.270 nan 0.000 0.459 133 V N 0.354 120.122 119.914 -0.243 0.000 3.188 133 V HA 0.497 4.618 4.120 0.001 0.000 0.305 133 V C 0.212 176.199 176.094 -0.179 0.000 1.232 133 V CA -1.120 61.060 62.300 -0.201 0.000 1.043 133 V CB 2.291 34.010 31.823 -0.174 0.000 1.068 133 V HN 0.942 nan 8.190 nan 0.000 0.439 134 G N -0.177 108.518 108.800 -0.176 0.000 2.412 134 G HA2 0.544 4.504 3.960 0.001 0.000 0.318 134 G HA3 0.544 4.504 3.960 0.001 0.000 0.318 134 G C 0.736 175.545 174.900 -0.151 0.000 1.146 134 G CA 0.021 45.026 45.100 -0.159 0.000 0.882 134 G HN 1.997 nan 8.290 nan 0.000 0.501 135 G N -0.824 107.851 108.800 -0.208 0.000 2.395 135 G HA2 0.062 4.022 3.960 0.001 0.000 0.300 135 G HA3 0.062 4.022 3.960 0.001 0.000 0.300 135 G C 0.181 175.076 174.900 -0.009 0.000 0.998 135 G CA 0.414 45.410 45.100 -0.174 0.000 1.046 135 G HN 1.743 nan 8.290 nan 0.000 0.513 136 V N -2.151 117.706 119.914 -0.094 0.000 2.435 136 V HA 0.905 5.025 4.120 0.001 0.000 0.290 136 V C 0.493 176.678 176.094 0.152 0.000 1.030 136 V CA -0.887 61.452 62.300 0.065 0.000 0.881 136 V CB 1.675 33.516 31.823 0.031 0.000 0.983 136 V HN 1.484 nan 8.190 nan 0.000 0.445 137 A N 3.635 126.655 122.820 0.333 0.000 2.274 137 A HA 0.798 5.119 4.320 0.001 0.000 0.309 137 A C 0.305 177.992 177.584 0.172 0.000 1.226 137 A CA -0.374 51.840 52.037 0.296 0.000 0.853 137 A CB 0.500 19.789 19.000 0.482 0.000 1.146 137 A HN 0.986 nan 8.150 nan 0.000 0.518 138 T N 1.679 116.199 114.554 -0.058 0.000 2.861 138 T HA 0.503 4.853 4.350 0.001 0.000 0.287 138 T C -1.249 173.520 174.700 0.115 0.000 1.003 138 T CA -0.177 61.945 62.100 0.037 0.000 0.977 138 T CB 1.039 69.875 68.868 -0.053 0.000 0.996 138 T HN 0.537 nan 8.240 nan 0.000 0.448 139 Y N 2.768 123.132 120.300 0.107 0.000 2.331 139 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 139 Y C -0.430 175.444 175.900 -0.043 0.000 0.960 139 Y CA -1.039 57.136 58.100 0.125 0.000 1.130 139 Y CB 1.003 39.581 38.460 0.197 0.000 1.164 139 Y HN 0.552 nan 8.280 nan 0.000 0.458 140 R N 4.200 124.262 120.500 -0.729 0.000 2.778 140 R HA 0.450 4.791 4.340 0.001 0.000 0.277 140 R C -1.283 174.338 176.300 -1.133 0.000 0.977 140 R CA -1.220 54.422 56.100 -0.764 0.000 0.950 140 R CB 1.867 31.939 30.300 -0.380 0.000 1.165 140 R HN 0.656 nan 8.270 nan 0.000 0.474 141 N N 0.258 118.309 118.700 -1.082 0.000 2.310 141 N HA 0.237 4.977 4.740 0.001 0.000 0.292 141 N C -1.621 173.564 175.510 -0.542 0.000 1.049 141 N CA -0.258 52.205 53.050 -0.978 0.000 0.849 141 N CB 2.322 39.898 38.487 -1.518 0.000 1.532 141 N HN 0.433 nan 8.380 nan 0.000 0.479 142 S N 2.002 117.503 115.700 -0.333 0.000 2.475 142 S HA 0.358 4.829 4.470 0.001 0.000 0.298 142 S C 0.008 174.594 174.600 -0.023 0.000 1.119 142 S CA -0.582 57.535 58.200 -0.139 0.000 1.085 142 S CB 0.612 63.745 63.200 -0.112 0.000 1.028 142 S HN 0.655 nan 8.310 nan 0.000 0.489 143 N N 1.618 120.369 118.700 0.086 0.000 2.716 143 N HA -0.220 4.520 4.740 0.001 0.000 0.250 143 N C -0.196 175.500 175.510 0.309 0.000 1.033 143 N CA 0.550 53.714 53.050 0.189 0.000 0.727 143 N CB -1.446 37.121 38.487 0.133 0.000 0.950 143 N HN 0.819 nan 8.380 nan 0.000 0.541 144 F N 0.009 120.051 119.950 0.154 0.000 2.694 144 F HA -0.333 4.194 4.527 0.001 0.000 0.215 144 F C 0.033 176.074 175.800 0.402 0.000 1.032 144 F CA 1.103 59.256 58.000 0.254 0.000 0.871 144 F CB -1.726 37.456 39.000 0.302 0.000 0.776 144 F HN 0.285 nan 8.300 nan 0.000 0.850 145 F N -0.077 119.869 119.950 -0.006 0.000 3.074 145 F HA -0.177 4.350 4.527 0.001 0.000 0.289 145 F C 1.539 177.363 175.800 0.039 0.000 0.863 145 F CA 1.133 59.113 58.000 -0.033 0.000 1.121 145 F CB -1.579 37.340 39.000 -0.135 0.000 1.169 145 F HN 1.009 nan 8.300 nan 0.000 0.570 146 G N -0.813 108.105 108.800 0.196 0.000 2.184 146 G HA2 -0.375 3.586 3.960 0.001 0.000 0.264 146 G HA3 -0.375 3.586 3.960 0.001 0.000 0.264 146 G C 0.966 175.986 174.900 0.201 0.000 0.975 146 G CA 0.428 45.626 45.100 0.163 0.000 0.642 146 G HN 0.554 nan 8.290 nan 0.000 0.536 147 L N -0.510 120.890 121.223 0.294 0.000 2.072 147 L HA 0.182 4.522 4.340 0.001 0.000 0.205 147 L C 0.949 177.975 176.870 0.259 0.000 1.079 147 L CA 1.074 56.087 54.840 0.289 0.000 0.752 147 L CB -0.245 42.060 42.059 0.410 0.000 0.906 147 L HN 0.167 nan 8.230 nan 0.000 0.436 148 V N 0.012 120.115 119.914 0.314 0.000 2.376 148 V HA 0.242 4.362 4.120 0.001 0.000 0.287 148 V C -0.744 175.514 176.094 0.273 0.000 1.015 148 V CA -1.016 61.440 62.300 0.260 0.000 0.834 148 V CB 1.482 33.437 31.823 0.220 0.000 1.001 148 V HN 0.037 nan 8.190 nan 0.000 0.428 149 D N 3.832 124.372 120.400 0.233 0.000 2.458 149 D HA 0.353 4.993 4.640 0.001 0.000 0.243 149 D C 1.303 177.723 176.300 0.200 0.000 1.146 149 D CA 1.788 55.898 54.000 0.183 0.000 0.877 149 D CB 1.510 42.395 40.800 0.141 0.000 1.176 149 D HN 1.003 nan 8.370 nan 0.000 0.461 150 G N 1.870 110.725 108.800 0.092 0.000 2.225 150 G HA2 -0.292 3.668 3.960 0.001 0.000 0.254 150 G HA3 -0.292 3.668 3.960 0.001 0.000 0.254 150 G C 0.260 175.236 174.900 0.127 0.000 0.988 150 G CA 0.046 45.108 45.100 -0.064 0.000 0.625 150 G HN 0.478 nan 8.290 nan 0.000 0.527 151 L N 2.205 123.653 121.223 0.375 0.000 2.261 151 L HA 0.643 4.984 4.340 0.001 0.000 0.289 151 L C -0.407 176.660 176.870 0.329 0.000 1.059 151 L CA -0.706 54.399 54.840 0.443 0.000 0.816 151 L CB 0.575 42.856 42.059 0.370 0.000 1.191 151 L HN 0.221 nan 8.230 nan 0.000 0.431 152 N N 5.087 123.959 118.700 0.286 0.000 2.240 152 N HA 0.606 5.347 4.740 0.001 0.000 0.302 152 N C -1.247 174.449 175.510 0.309 0.000 1.106 152 N CA -0.220 52.959 53.050 0.214 0.000 0.778 152 N CB 2.355 40.894 38.487 0.086 0.000 1.431 152 N HN 0.459 nan 8.380 nan 0.000 0.479 153 F N -0.852 119.112 119.950 0.023 0.000 2.662 153 F HA 0.915 5.442 4.527 0.001 0.000 0.312 153 F C -1.553 174.234 175.800 -0.022 0.000 1.113 153 F CA -1.119 56.903 58.000 0.037 0.000 0.951 153 F CB 1.246 40.308 39.000 0.103 0.000 1.344 153 F HN 0.520 nan 8.300 nan 0.000 0.462 154 A N 1.238 124.090 122.820 0.054 0.000 2.589 154 A HA 0.717 5.038 4.320 0.001 0.000 0.296 154 A C -2.272 175.410 177.584 0.163 0.000 1.062 154 A CA -0.488 51.509 52.037 -0.066 0.000 0.686 154 A CB 1.593 20.545 19.000 -0.080 0.000 1.282 154 A HN 1.933 nan 8.150 nan 0.000 0.404 155 V N 1.812 121.863 119.914 0.228 0.000 2.483 155 V HA 0.683 4.803 4.120 0.001 0.000 0.297 155 V C -0.566 175.678 176.094 0.250 0.000 1.027 155 V CA -0.243 62.213 62.300 0.260 0.000 0.855 155 V CB 1.426 33.445 31.823 0.327 0.000 0.995 155 V HN 1.046 nan 8.190 nan 0.000 0.424 156 Q N 4.580 124.495 119.800 0.193 0.000 2.306 156 Q HA 0.480 4.821 4.340 0.001 0.000 0.265 156 Q C -2.062 174.126 176.000 0.313 0.000 1.022 156 Q CA -0.821 55.122 55.803 0.234 0.000 0.853 156 Q CB 2.234 31.088 28.738 0.192 0.000 1.327 156 Q HN 0.853 nan 8.270 nan 0.000 0.449 157 Y N 4.029 124.473 120.300 0.240 0.000 2.338 157 Y HA 0.383 4.934 4.550 0.001 0.000 0.328 157 Y C -1.679 174.384 175.900 0.273 0.000 0.965 157 Y CA -1.100 57.151 58.100 0.252 0.000 1.208 157 Y CB 1.013 39.602 38.460 0.215 0.000 1.132 157 Y HN 0.601 nan 8.280 nan 0.000 0.469 158 L N 6.757 127.832 121.223 -0.247 0.000 2.265 158 L HA 0.701 5.041 4.340 0.001 0.000 0.288 158 L C 0.271 176.873 176.870 -0.446 0.000 1.058 158 L CA 0.011 54.724 54.840 -0.210 0.000 0.809 158 L CB 0.650 42.611 42.059 -0.163 0.000 1.179 158 L HN 0.786 nan 8.230 nan 0.000 0.429 159 G N 4.014 112.705 108.800 -0.181 0.000 2.476 159 G HA2 0.186 4.146 3.960 0.001 0.000 0.269 159 G HA3 0.186 4.146 3.960 0.001 0.000 0.269 159 G C -0.665 174.192 174.900 -0.073 0.000 1.195 159 G CA -0.710 44.352 45.100 -0.062 0.000 0.843 159 G HN 0.817 nan 8.290 nan 0.000 0.545 160 K N 1.037 121.422 120.400 -0.025 0.000 2.401 160 K HA 0.040 4.361 4.320 0.001 0.000 0.278 160 K C -0.789 175.785 176.600 -0.042 0.000 1.018 160 K CA -0.047 56.219 56.287 -0.036 0.000 0.981 160 K CB 0.204 32.706 32.500 0.003 0.000 0.933 160 K HN 0.442 nan 8.250 nan 0.000 0.477 161 N N 4.296 122.946 118.700 -0.085 0.000 2.617 161 N HA 0.104 4.844 4.740 0.001 0.000 0.263 161 N C -1.467 173.990 175.510 -0.088 0.000 1.074 161 N CA -0.393 52.605 53.050 -0.087 0.000 0.841 161 N CB 1.585 39.994 38.487 -0.130 0.000 1.221 161 N HN 0.559 nan 8.380 nan 0.000 0.529 162 E N 2.215 122.384 120.200 -0.053 0.000 1.924 162 E HA 0.188 4.538 4.350 0.001 0.000 0.261 162 E C 0.068 176.642 176.600 -0.044 0.000 1.088 162 E CA -0.166 56.208 56.400 -0.044 0.000 0.909 162 E CB 1.098 30.785 29.700 -0.023 0.000 1.112 162 E HN 0.244 nan 8.360 nan 0.000 0.425 163 R N 1.093 121.558 120.500 -0.058 0.000 2.541 163 R HA 0.190 4.530 4.340 0.001 0.000 0.254 163 R C 0.672 176.945 176.300 -0.044 0.000 1.130 163 R CA -0.868 55.199 56.100 -0.055 0.000 1.152 163 R CB 0.626 30.882 30.300 -0.073 0.000 1.222 163 R HN 0.270 nan 8.270 nan 0.000 0.579 164 D N 0.483 120.857 120.400 -0.044 0.000 2.221 164 D HA -0.075 4.565 4.640 0.001 0.000 0.204 164 D C 0.127 176.403 176.300 -0.041 0.000 0.982 164 D CA 1.516 55.493 54.000 -0.038 0.000 0.857 164 D CB 0.071 40.847 40.800 -0.040 0.000 0.934 164 D HN 0.387 nan 8.370 nan 0.000 0.475 165 T N -0.429 114.096 114.554 -0.049 0.000 2.918 165 T HA 0.517 4.867 4.350 0.001 0.000 0.286 165 T C 1.123 175.803 174.700 -0.034 0.000 1.026 165 T CA -0.399 61.671 62.100 -0.050 0.000 1.031 165 T CB 2.272 71.101 68.868 -0.066 0.000 1.046 165 T HN -0.088 nan 8.240 nan 0.000 0.479 166 A N 2.016 124.825 122.820 -0.019 0.000 1.897 166 A HA -0.027 4.294 4.320 0.001 0.000 0.215 166 A C 2.235 179.883 177.584 0.106 0.000 1.181 166 A CA 1.419 53.486 52.037 0.050 0.000 0.620 166 A CB -0.532 18.498 19.000 0.050 0.000 0.821 166 A HN 0.722 nan 8.150 nan 0.000 0.443 167 R N 0.057 120.560 120.500 0.006 0.000 2.096 167 R HA -0.116 4.224 4.340 0.001 0.000 0.240 167 R C 1.792 178.076 176.300 -0.027 0.000 1.139 167 R CA 1.889 57.994 56.100 0.007 0.000 0.952 167 R CB -0.333 29.907 30.300 -0.101 0.000 0.854 167 R HN 0.337 nan 8.270 nan 0.000 0.436 168 R N 0.438 120.890 120.500 -0.080 0.000 2.299 168 R HA 0.219 4.560 4.340 0.001 0.000 0.197 168 R C 0.298 176.492 176.300 -0.177 0.000 0.971 168 R CA 0.208 56.229 56.100 -0.132 0.000 1.030 168 R CB -0.208 30.021 30.300 -0.117 0.000 0.932 168 R HN 0.122 nan 8.270 nan 0.000 0.477 169 S N 2.002 117.611 115.700 -0.152 0.000 2.632 169 S HA 0.320 4.791 4.470 0.001 0.000 0.267 169 S C 0.281 174.668 174.600 -0.355 0.000 1.276 169 S CA -0.604 57.486 58.200 -0.184 0.000 0.998 169 S CB 1.024 64.169 63.200 -0.093 0.000 0.953 169 S HN 0.424 nan 8.310 nan 0.000 0.547 170 N N -0.235 118.265 118.700 -0.332 0.000 2.815 170 N HA 0.281 5.021 4.740 0.001 0.000 0.253 170 N C -0.494 174.918 175.510 -0.164 0.000 1.202 170 N CA -0.866 51.912 53.050 -0.454 0.000 0.925 170 N CB 0.950 38.958 38.487 -0.798 0.000 1.622 170 N HN 0.611 nan 8.380 nan 0.000 0.497 171 G N 0.314 109.112 108.800 -0.003 0.000 2.510 171 G HA2 0.418 4.379 3.960 0.001 0.000 0.280 171 G HA3 0.418 4.379 3.960 0.001 0.000 0.280 171 G C -0.708 174.188 174.900 -0.007 0.000 1.386 171 G CA -0.385 44.724 45.100 0.016 0.000 1.047 171 G HN 0.734 nan 8.290 nan 0.000 0.527 172 D N -1.332 119.068 120.400 -0.001 0.000 2.312 172 D HA 0.580 5.220 4.640 0.001 0.000 0.248 172 D C 0.464 176.749 176.300 -0.025 0.000 1.086 172 D CA 0.150 54.112 54.000 -0.064 0.000 0.948 172 D CB 1.580 42.374 40.800 -0.010 0.000 1.162 172 D HN 0.692 nan 8.370 nan 0.000 0.446 173 G N -1.221 107.522 108.800 -0.095 0.000 2.548 173 G HA2 0.552 4.512 3.960 0.001 0.000 0.301 173 G HA3 0.552 4.512 3.960 0.001 0.000 0.301 173 G C -1.753 173.270 174.900 0.206 0.000 1.349 173 G CA -0.759 44.427 45.100 0.143 0.000 0.792 173 G HN 0.455 nan 8.290 nan 0.000 0.481 174 V N -0.869 119.232 119.914 0.311 0.000 3.007 174 V HA 0.985 5.106 4.120 0.001 0.000 0.311 174 V C 0.488 176.432 176.094 -0.250 0.000 1.120 174 V CA 0.121 62.519 62.300 0.164 0.000 0.980 174 V CB 1.801 33.752 31.823 0.214 0.000 1.033 174 V HN 1.663 nan 8.190 nan 0.000 0.429 175 G N 0.239 108.830 108.800 -0.348 0.000 2.684 175 G HA2 0.852 4.812 3.960 0.001 0.000 0.290 175 G HA3 0.852 4.812 3.960 0.001 0.000 0.290 175 G C -0.788 174.032 174.900 -0.135 0.000 1.425 175 G CA -0.162 44.610 45.100 -0.548 0.000 0.822 175 G HN 1.278 nan 8.290 nan 0.000 0.482 176 G N -1.034 107.739 108.800 -0.045 0.000 2.632 176 G HA2 0.765 4.725 3.960 0.001 0.000 0.292 176 G HA3 0.765 4.725 3.960 0.001 0.000 0.292 176 G C -0.705 174.253 174.900 0.097 0.000 1.465 176 G CA 0.482 45.630 45.100 0.080 0.000 0.824 176 G HN 1.662 nan 8.290 nan 0.000 0.509 177 S N -1.025 114.752 115.700 0.128 0.000 2.661 177 S HA 0.879 5.349 4.470 0.001 0.000 0.285 177 S C -1.006 173.692 174.600 0.164 0.000 1.138 177 S CA -0.861 57.408 58.200 0.115 0.000 0.855 177 S CB 2.152 65.397 63.200 0.075 0.000 1.136 177 S HN 0.785 nan 8.310 nan 0.000 0.484 178 I N 1.716 122.367 120.570 0.135 0.000 2.586 178 I HA 0.460 4.630 4.170 0.001 0.000 0.288 178 I C -1.006 175.193 176.117 0.137 0.000 1.147 178 I CA -0.253 61.145 61.300 0.163 0.000 1.047 178 I CB 2.401 40.472 38.000 0.118 0.000 1.244 178 I HN 0.942 nan 8.210 nan 0.000 0.429 179 S N 5.030 120.834 115.700 0.173 0.000 2.541 179 S HA 0.651 5.122 4.470 0.001 0.000 0.280 179 S C -1.454 173.303 174.600 0.261 0.000 1.112 179 S CA -0.751 57.559 58.200 0.183 0.000 0.925 179 S CB 2.155 65.441 63.200 0.144 0.000 1.067 179 S HN 0.504 nan 8.310 nan 0.000 0.479 180 Y N 1.615 121.991 120.300 0.128 0.000 2.326 180 Y HA 0.473 5.024 4.550 0.001 0.000 0.329 180 Y C -0.714 175.288 175.900 0.170 0.000 0.973 180 Y CA -0.695 57.481 58.100 0.127 0.000 1.162 180 Y CB 1.398 39.907 38.460 0.082 0.000 1.147 180 Y HN 0.794 nan 8.280 nan 0.000 0.456 181 E N 5.884 125.860 120.200 -0.373 0.000 2.179 181 E HA 0.281 4.632 4.350 0.001 0.000 0.275 181 E C -1.915 174.467 176.600 -0.363 0.000 0.945 181 E CA -0.883 55.384 56.400 -0.221 0.000 0.792 181 E CB 2.876 32.506 29.700 -0.116 0.000 1.125 181 E HN 0.677 nan 8.360 nan 0.000 0.397 182 Y N 1.957 122.122 120.300 -0.225 0.000 2.424 182 Y HA 0.062 4.612 4.550 0.001 0.000 0.323 182 Y C 0.676 176.660 175.900 0.141 0.000 1.174 182 Y CA -0.250 57.784 58.100 -0.110 0.000 1.060 182 Y CB 0.847 39.256 38.460 -0.086 0.000 1.314 182 Y HN 0.706 nan 8.280 nan 0.000 0.439 183 E N 3.512 123.491 120.200 -0.368 0.000 4.052 183 E HA -0.272 4.078 4.350 0.001 0.000 0.197 183 E C 0.379 176.974 176.600 -0.008 0.000 1.231 183 E CA 2.450 58.762 56.400 -0.147 0.000 2.254 183 E CB -1.668 28.132 29.700 0.166 0.000 1.844 183 E HN 1.397 nan 8.360 nan 0.000 0.340 184 G N 0.005 108.871 108.800 0.110 0.000 5.371 184 G HA2 0.401 4.361 3.960 0.001 0.000 0.208 184 G HA3 0.401 4.361 3.960 0.001 0.000 0.208 184 G C -0.599 174.109 174.900 -0.319 0.000 0.815 184 G CA 0.029 45.000 45.100 -0.215 0.000 0.735 184 G HN 0.060 nan 8.290 nan 0.000 0.284 185 F N 0.595 120.583 119.950 0.063 0.000 2.507 185 F HA 0.815 5.342 4.527 0.000 0.000 0.327 185 F C 0.663 176.483 175.800 0.034 0.000 1.068 185 F CA -0.758 57.304 58.000 0.103 0.000 0.965 185 F CB 2.571 41.688 39.000 0.194 0.000 1.192 185 F HN 0.129 nan 8.300 nan 0.000 0.476 186 G N 2.304 111.246 108.800 0.236 0.000 2.731 186 G HA2 0.611 4.571 3.960 0.001 0.000 0.298 186 G HA3 0.611 4.571 3.960 0.001 0.000 0.298 186 G C -2.291 172.841 174.900 0.386 0.000 1.424 186 G CA -0.472 44.766 45.100 0.230 0.000 1.029 186 G HN 0.551 nan 8.290 nan 0.000 0.518 187 I N 2.214 123.002 120.570 0.362 0.000 2.569 187 I HA 0.685 4.855 4.170 0.001 0.000 0.290 187 I C -0.948 175.292 176.117 0.205 0.000 1.088 187 I CA -0.858 60.617 61.300 0.292 0.000 1.047 187 I CB 1.715 39.856 38.000 0.236 0.000 1.237 187 I HN 0.396 nan 8.210 nan 0.000 0.421 188 V N 4.188 124.145 119.914 0.071 0.000 2.925 188 V HA 0.988 5.108 4.120 0.001 0.000 0.311 188 V C -0.081 176.011 176.094 -0.003 0.000 1.104 188 V CA -0.631 61.651 62.300 -0.029 0.000 0.954 188 V CB 1.603 33.262 31.823 -0.274 0.000 1.022 188 V HN 0.897 nan 8.190 nan 0.000 0.427 189 G N 0.755 109.573 108.800 0.031 0.000 2.719 189 G HA2 0.918 4.878 3.960 0.001 0.000 0.298 189 G HA3 0.918 4.878 3.960 0.001 0.000 0.298 189 G C -0.991 173.960 174.900 0.085 0.000 1.433 189 G CA -0.163 44.979 45.100 0.071 0.000 1.034 189 G HN 1.511 nan 8.290 nan 0.000 0.517 190 A N 1.140 124.045 122.820 0.141 0.000 2.549 190 A HA 0.888 5.208 4.320 0.001 0.000 0.297 190 A C -1.944 175.800 177.584 0.266 0.000 1.061 190 A CA -0.729 51.398 52.037 0.150 0.000 0.690 190 A CB 1.957 21.014 19.000 0.095 0.000 1.287 190 A HN 1.833 nan 8.150 nan 0.000 0.402 191 Y N 0.114 120.434 120.300 0.034 0.000 2.592 191 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 191 Y C -0.189 175.621 175.900 -0.150 0.000 1.136 191 Y CA 0.109 58.235 58.100 0.042 0.000 1.042 191 Y CB 1.686 40.170 38.460 0.040 0.000 1.325 191 Y HN 1.481 nan 8.280 nan 0.000 0.457 192 G N 1.481 109.747 108.800 -0.889 0.000 2.677 192 G HA2 0.839 4.800 3.960 0.001 0.000 0.291 192 G HA3 0.839 4.800 3.960 0.001 0.000 0.291 192 G C -2.232 172.274 174.900 -0.657 0.000 1.435 192 G CA -0.408 44.092 45.100 -1.000 0.000 0.826 192 G HN 1.325 nan 8.290 nan 0.000 0.491 193 A N -1.000 121.770 122.820 -0.084 0.000 2.566 193 A HA 1.053 5.373 4.320 0.001 0.000 0.297 193 A C -0.487 177.214 177.584 0.196 0.000 1.059 193 A CA 0.232 52.281 52.037 0.020 0.000 0.691 193 A CB 1.382 20.360 19.000 -0.036 0.000 1.282 193 A HN 2.523 nan 8.150 nan 0.000 0.401 194 A N 1.094 123.916 122.820 0.003 0.000 2.609 194 A HA 0.753 5.073 4.320 0.001 0.000 0.291 194 A C -1.503 176.053 177.584 -0.045 0.000 1.096 194 A CA -0.675 51.378 52.037 0.028 0.000 0.684 194 A CB 0.898 19.940 19.000 0.070 0.000 1.282 194 A HN 0.706 nan 8.150 nan 0.000 0.412 195 D N 1.119 121.537 120.400 0.029 0.000 2.382 195 D HA 0.291 4.931 4.640 0.001 0.000 0.245 195 D C 0.128 176.463 176.300 0.057 0.000 1.120 195 D CA 0.463 54.477 54.000 0.023 0.000 0.890 195 D CB 0.687 41.511 40.800 0.039 0.000 1.201 195 D HN 0.396 nan 8.370 nan 0.000 0.433 196 R N 0.252 120.761 120.500 0.015 0.000 2.500 196 R HA 0.325 4.666 4.340 0.001 0.000 0.275 196 R C 0.611 176.935 176.300 0.041 0.000 1.051 196 R CA -0.461 55.667 56.100 0.047 0.000 1.088 196 R CB 0.913 31.196 30.300 -0.027 0.000 1.063 196 R HN 0.480 nan 8.270 nan 0.000 0.511 197 T N -1.265 113.313 114.554 0.040 0.000 2.881 197 T HA 0.134 4.484 4.350 0.001 0.000 0.278 197 T C 1.111 175.831 174.700 0.033 0.000 0.982 197 T CA -0.982 61.134 62.100 0.026 0.000 0.989 197 T CB 0.869 69.742 68.868 0.008 0.000 1.058 197 T HN 0.412 nan 8.240 nan 0.000 0.529 198 N N 0.079 118.794 118.700 0.026 0.000 2.060 198 N HA -0.135 4.606 4.740 0.001 0.000 0.195 198 N C 1.693 177.224 175.510 0.034 0.000 1.028 198 N CA 1.078 54.144 53.050 0.027 0.000 0.861 198 N CB -0.759 37.739 38.487 0.019 0.000 1.029 198 N HN 0.524 nan 8.380 nan 0.000 0.428 199 L N 1.787 123.029 121.223 0.032 0.000 2.079 199 L HA -0.167 4.174 4.340 0.001 0.000 0.210 199 L C 2.249 179.163 176.870 0.073 0.000 1.081 199 L CA 1.613 56.474 54.840 0.036 0.000 0.752 199 L CB -0.652 41.419 42.059 0.021 0.000 0.896 199 L HN 0.182 nan 8.230 nan 0.000 0.433 200 Q N -0.801 119.064 119.800 0.109 0.000 2.046 200 Q HA -0.191 4.149 4.340 0.001 0.000 0.200 200 Q C 2.074 178.186 176.000 0.188 0.000 0.975 200 Q CA 1.789 57.728 55.803 0.226 0.000 0.836 200 Q CB -0.151 28.702 28.738 0.192 0.000 0.896 200 Q HN 0.608 nan 8.270 nan 0.000 0.428 201 E N 0.436 120.698 120.200 0.103 0.000 2.204 201 E HA -0.152 4.198 4.350 0.001 0.000 0.195 201 E C 1.761 178.402 176.600 0.067 0.000 0.990 201 E CA 0.762 57.208 56.400 0.078 0.000 0.821 201 E CB -0.073 29.654 29.700 0.046 0.000 0.750 201 E HN 0.312 nan 8.360 nan 0.000 0.477 202 A N 1.163 124.018 122.820 0.058 0.000 2.172 202 A HA -0.098 4.222 4.320 0.001 0.000 0.216 202 A C 1.064 178.666 177.584 0.029 0.000 1.154 202 A CA 0.574 52.632 52.037 0.036 0.000 0.701 202 A CB 0.027 19.042 19.000 0.025 0.000 0.789 202 A HN 0.062 nan 8.150 nan 0.000 0.465 203 Q N -0.530 119.297 119.800 0.044 0.000 2.340 203 Q HA 0.206 4.547 4.340 0.001 0.000 0.249 203 Q C -1.719 174.286 176.000 0.009 0.000 0.957 203 Q CA -1.950 53.857 55.803 0.008 0.000 0.882 203 Q CB 0.108 28.832 28.738 -0.023 0.000 1.235 203 Q HN 0.138 nan 8.270 nan 0.000 0.439 204 P HA -0.085 nan 4.420 nan 0.000 0.216 204 P C -0.084 177.213 177.300 -0.005 0.000 1.153 204 P CA 1.140 64.234 63.100 -0.010 0.000 0.848 204 P CB 0.287 31.974 31.700 -0.022 0.000 0.787 205 L N -0.756 120.453 121.223 -0.023 0.000 2.289 205 L HA 0.585 4.925 4.340 0.001 0.000 0.285 205 L C 0.543 177.435 176.870 0.036 0.000 1.049 205 L CA -0.412 54.421 54.840 -0.012 0.000 0.804 205 L CB 0.616 42.644 42.059 -0.052 0.000 1.195 205 L HN 0.108 nan 8.230 nan 0.000 0.428 206 G N 2.260 111.096 108.800 0.059 0.000 3.039 206 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 206 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 206 G C -1.358 173.594 174.900 0.087 0.000 1.066 206 G CA -0.874 44.289 45.100 0.104 0.000 0.774 206 G HN 0.672 nan 8.290 nan 0.000 0.591 207 N N 0.758 119.494 118.700 0.059 0.000 2.371 207 N HA 0.876 5.616 4.740 0.001 0.000 0.291 207 N C 0.198 175.723 175.510 0.025 0.000 1.053 207 N CA 1.081 54.157 53.050 0.042 0.000 0.870 207 N CB 1.857 40.364 38.487 0.032 0.000 1.503 207 N HN 2.069 nan 8.380 nan 0.000 0.485 208 G N 1.588 110.399 108.800 0.018 0.000 2.321 208 G HA2 0.174 4.135 3.960 0.001 0.000 0.298 208 G HA3 0.174 4.135 3.960 0.001 0.000 0.298 208 G C -0.714 174.181 174.900 -0.007 0.000 1.385 208 G CA -0.568 44.532 45.100 -0.000 0.000 0.856 208 G HN 0.420 nan 8.290 nan 0.000 0.584 209 K N -0.918 119.474 120.400 -0.014 0.000 2.440 209 K HA 0.272 4.592 4.320 0.001 0.000 0.207 209 K C 0.044 176.623 176.600 -0.035 0.000 1.112 209 K CA 0.034 56.313 56.287 -0.013 0.000 1.036 209 K CB 0.978 33.480 32.500 0.003 0.000 0.935 209 K HN 0.143 nan 8.250 nan 0.000 0.564 210 K N 1.306 121.671 120.400 -0.058 0.000 2.426 210 K HA 0.487 4.807 4.320 0.001 0.000 0.254 210 K C -1.663 174.833 176.600 -0.174 0.000 0.936 210 K CA -0.361 55.873 56.287 -0.090 0.000 0.801 210 K CB 1.948 34.427 32.500 -0.035 0.000 1.139 210 K HN 0.077 nan 8.250 nan 0.000 0.424 211 A N 3.713 126.331 122.820 -0.337 0.000 2.317 211 A HA 0.668 4.988 4.320 0.001 0.000 0.327 211 A C -1.141 176.169 177.584 -0.456 0.000 1.178 211 A CA -0.551 51.175 52.037 -0.518 0.000 0.817 211 A CB 0.491 18.855 19.000 -1.061 0.000 1.189 211 A HN 0.789 nan 8.150 nan 0.000 0.489 212 E N 2.100 122.120 120.200 -0.300 0.000 2.308 212 E HA 0.600 4.950 4.350 0.001 0.000 0.275 212 E C -1.427 175.073 176.600 -0.166 0.000 0.890 212 E CA -0.842 55.419 56.400 -0.233 0.000 0.754 212 E CB 1.379 31.014 29.700 -0.108 0.000 1.207 212 E HN 0.622 nan 8.360 nan 0.000 0.426 213 Q N 2.570 122.266 119.800 -0.173 0.000 2.413 213 Q HA 0.613 4.953 4.340 0.001 0.000 0.276 213 Q C -1.248 174.785 176.000 0.054 0.000 1.099 213 Q CA -0.979 54.782 55.803 -0.069 0.000 0.814 213 Q CB 2.508 31.250 28.738 0.008 0.000 1.379 213 Q HN 0.760 nan 8.270 nan 0.000 0.436 214 W N -0.409 120.900 121.300 0.015 0.000 3.275 214 W HA 0.844 5.504 4.660 0.000 0.000 0.306 214 W C -2.150 174.416 176.519 0.079 0.000 1.259 214 W CA -0.939 56.473 57.345 0.111 0.000 1.194 214 W CB 0.604 30.265 29.460 0.335 0.000 1.375 214 W HN 0.851 nan 8.180 nan 0.000 0.564 215 A N 1.706 124.817 122.820 0.485 0.000 2.601 215 A HA 0.845 5.166 4.320 0.001 0.000 0.291 215 A C -0.860 176.919 177.584 0.325 0.000 1.075 215 A CA -0.345 51.867 52.037 0.290 0.000 0.671 215 A CB 1.402 20.425 19.000 0.038 0.000 1.277 215 A HN 1.086 nan 8.150 nan 0.000 0.417 216 T N -1.322 113.398 114.554 0.276 0.000 2.906 216 T HA 0.854 5.204 4.350 0.001 0.000 0.295 216 T C -0.009 174.737 174.700 0.078 0.000 1.061 216 T CA -0.099 62.105 62.100 0.174 0.000 1.000 216 T CB 1.773 70.786 68.868 0.241 0.000 1.103 216 T HN 2.009 nan 8.240 nan 0.000 0.486 217 G N 0.563 109.334 108.800 -0.048 0.000 2.605 217 G HA2 0.757 4.717 3.960 0.001 0.000 0.296 217 G HA3 0.757 4.717 3.960 0.001 0.000 0.296 217 G C -1.893 173.113 174.900 0.177 0.000 1.304 217 G CA -1.034 44.027 45.100 -0.064 0.000 0.941 217 G HN 0.911 nan 8.290 nan 0.000 0.475 218 L N 0.271 121.744 121.223 0.417 0.000 2.513 218 L HA 0.630 4.971 4.340 0.001 0.000 0.261 218 L C -1.138 175.908 176.870 0.294 0.000 0.945 218 L CA -0.896 54.170 54.840 0.378 0.000 0.848 218 L CB 2.631 44.833 42.059 0.238 0.000 1.334 218 L HN 0.881 nan 8.230 nan 0.000 0.407 219 K N 2.265 122.723 120.400 0.096 0.000 2.562 219 K HA 0.431 4.752 4.320 0.001 0.000 0.267 219 K C -1.965 174.480 176.600 -0.259 0.000 0.938 219 K CA -0.905 55.237 56.287 -0.241 0.000 0.840 219 K CB 2.094 34.157 32.500 -0.730 0.000 1.390 219 K HN 0.309 nan 8.250 nan 0.000 0.428 220 Y N 2.078 122.081 120.300 -0.496 0.000 2.464 220 Y HA 0.377 4.927 4.550 0.001 0.000 0.326 220 Y C -1.600 173.951 175.900 -0.583 0.000 0.969 220 Y CA -1.095 56.643 58.100 -0.604 0.000 1.270 220 Y CB 1.302 39.430 38.460 -0.553 0.000 1.103 220 Y HN 0.852 nan 8.280 nan 0.000 0.491 221 D N 5.028 124.799 120.400 -1.047 0.000 2.454 221 D HA 0.712 5.352 4.640 0.001 0.000 0.247 221 D C -1.460 174.372 176.300 -0.780 0.000 1.129 221 D CA -0.035 53.483 54.000 -0.803 0.000 0.877 221 D CB 0.594 41.099 40.800 -0.491 0.000 1.082 221 D HN 0.740 nan 8.370 nan 0.000 0.537 222 A N 3.319 125.642 122.820 -0.828 0.000 2.586 222 A HA 0.514 4.835 4.320 0.001 0.000 0.298 222 A C -0.576 176.813 177.584 -0.325 0.000 1.013 222 A CA -0.891 50.828 52.037 -0.530 0.000 0.707 222 A CB 0.275 18.966 19.000 -0.514 0.000 1.276 222 A HN 0.469 nan 8.150 nan 0.000 0.414 223 N N 1.963 120.569 118.700 -0.157 0.000 2.708 223 N HA -0.180 4.561 4.740 0.001 0.000 0.255 223 N C 0.274 175.747 175.510 -0.062 0.000 1.046 223 N CA 1.094 54.116 53.050 -0.046 0.000 0.715 223 N CB -1.002 37.524 38.487 0.065 0.000 0.895 223 N HN 0.875 nan 8.380 nan 0.000 0.545 224 N N -2.243 116.341 118.700 -0.193 0.000 2.765 224 N HA -0.231 4.509 4.740 0.001 0.000 0.248 224 N C -0.559 174.685 175.510 -0.444 0.000 1.063 224 N CA 1.469 54.266 53.050 -0.421 0.000 0.862 224 N CB -0.804 37.289 38.487 -0.656 0.000 1.145 224 N HN 0.695 nan 8.380 nan 0.000 0.581 225 I N 0.403 120.878 120.570 -0.159 0.000 2.378 225 I HA 0.249 4.419 4.170 0.001 0.000 0.291 225 I C -0.582 175.471 176.117 -0.108 0.000 0.992 225 I CA -0.831 60.465 61.300 -0.006 0.000 1.154 225 I CB 1.433 39.548 38.000 0.192 0.000 1.315 225 I HN -0.062 nan 8.210 nan 0.000 0.448 226 Y N 7.472 127.700 120.300 -0.120 0.000 2.326 226 Y HA 0.614 5.164 4.550 0.000 0.000 0.329 226 Y C -1.409 174.463 175.900 -0.047 0.000 0.973 226 Y CA -0.583 57.429 58.100 -0.147 0.000 1.162 226 Y CB 1.144 39.514 38.460 -0.150 0.000 1.147 226 Y HN 0.337 nan 8.280 nan 0.000 0.456 227 L N 5.753 126.743 121.223 -0.388 0.000 2.410 227 L HA 0.950 5.290 4.340 0.001 0.000 0.270 227 L C -0.923 175.778 176.870 -0.282 0.000 0.983 227 L CA -0.973 53.785 54.840 -0.137 0.000 0.822 227 L CB 1.934 43.992 42.059 -0.003 0.000 1.285 227 L HN 0.734 nan 8.230 nan 0.000 0.409 228 A N 2.608 125.395 122.820 -0.055 0.000 2.572 228 A HA 0.980 5.300 4.320 0.001 0.000 0.295 228 A C -1.510 176.160 177.584 0.144 0.000 1.072 228 A CA -0.336 51.712 52.037 0.018 0.000 0.691 228 A CB 2.139 21.196 19.000 0.095 0.000 1.291 228 A HN 0.798 nan 8.150 nan 0.000 0.404 229 A N 1.142 124.074 122.820 0.187 0.000 2.486 229 A HA 0.830 5.151 4.320 0.001 0.000 0.300 229 A C -0.882 176.819 177.584 0.195 0.000 1.048 229 A CA -0.578 51.567 52.037 0.181 0.000 0.696 229 A CB 1.308 20.405 19.000 0.162 0.000 1.278 229 A HN 0.874 nan 8.150 nan 0.000 0.405 230 N N -0.442 118.356 118.700 0.163 0.000 2.242 230 N HA 0.673 5.414 4.740 0.001 0.000 0.292 230 N C -1.917 173.692 175.510 0.164 0.000 1.125 230 N CA -0.347 52.783 53.050 0.135 0.000 0.783 230 N CB 2.308 40.839 38.487 0.072 0.000 1.558 230 N HN 0.684 nan 8.380 nan 0.000 0.472 231 Y N 0.456 120.782 120.300 0.042 0.000 2.442 231 Y HA 0.659 5.209 4.550 0.000 0.000 0.330 231 Y C -0.883 174.987 175.900 -0.051 0.000 1.100 231 Y CA -0.388 57.720 58.100 0.014 0.000 1.034 231 Y CB 1.453 39.958 38.460 0.074 0.000 1.285 231 Y HN 0.591 nan 8.280 nan 0.000 0.440 232 G N 3.708 111.889 108.800 -1.032 0.000 2.645 232 G HA2 0.654 4.614 3.960 0.001 0.000 0.292 232 G HA3 0.654 4.614 3.960 0.001 0.000 0.292 232 G C -1.909 172.174 174.900 -1.362 0.000 1.415 232 G CA -0.982 43.484 45.100 -1.058 0.000 0.785 232 G HN 0.563 nan 8.290 nan 0.000 0.483 233 E N -1.224 118.065 120.200 -1.519 0.000 2.433 233 E HA 0.654 5.005 4.350 0.001 0.000 0.278 233 E C -1.178 175.015 176.600 -0.678 0.000 0.976 233 E CA -0.924 54.901 56.400 -0.958 0.000 0.793 233 E CB 2.707 31.962 29.700 -0.742 0.000 1.311 233 E HN 0.743 nan 8.360 nan 0.000 0.460 234 T N -0.882 113.483 114.554 -0.315 0.000 2.894 234 T HA 0.604 4.954 4.350 0.001 0.000 0.309 234 T C -0.929 173.720 174.700 -0.084 0.000 1.208 234 T CA -1.167 60.828 62.100 -0.175 0.000 1.016 234 T CB 1.584 70.365 68.868 -0.144 0.000 1.192 234 T HN 0.174 nan 8.240 nan 0.000 0.491 235 R N 2.430 122.888 120.500 -0.071 0.000 2.437 235 R HA 0.450 4.791 4.340 0.001 0.000 0.310 235 R C 0.006 176.235 176.300 -0.119 0.000 0.955 235 R CA -0.770 55.298 56.100 -0.052 0.000 0.851 235 R CB 0.698 30.988 30.300 -0.016 0.000 1.161 235 R HN 0.922 nan 8.270 nan 0.000 0.446 236 N N 1.424 120.078 118.700 -0.076 0.000 2.708 236 N HA -0.263 4.478 4.740 0.001 0.000 0.251 236 N C 0.104 175.470 175.510 -0.241 0.000 1.017 236 N CA 1.170 54.165 53.050 -0.091 0.000 0.742 236 N CB -0.623 37.797 38.487 -0.111 0.000 0.943 236 N HN 0.745 nan 8.380 nan 0.000 0.539 237 A N -1.393 121.330 122.820 -0.162 0.000 2.141 237 A HA 0.137 4.458 4.320 0.001 0.000 0.196 237 A C 0.790 178.404 177.584 0.049 0.000 1.502 237 A CA 0.266 52.186 52.037 -0.196 0.000 1.075 237 A CB 0.448 19.284 19.000 -0.273 0.000 1.217 237 A HN 0.188 nan 8.150 nan 0.000 0.477 238 T N 4.639 119.222 114.554 0.049 0.000 2.752 238 T HA 0.366 4.716 4.350 0.001 0.000 0.295 238 T C -2.664 172.035 174.700 -0.001 0.000 0.923 238 T CA -0.795 61.270 62.100 -0.058 0.000 1.112 238 T CB 0.814 69.643 68.868 -0.065 0.000 0.884 238 T HN 0.240 nan 8.240 nan 0.000 0.525 239 P HA 0.252 nan 4.420 nan 0.000 0.268 239 P C -0.500 176.620 177.300 -0.301 0.000 1.204 239 P CA -0.189 62.760 63.100 -0.251 0.000 0.768 239 P CB 0.429 31.948 31.700 -0.303 0.000 0.842 240 I N -0.944 119.453 120.570 -0.288 0.000 3.074 240 I HA 0.748 4.918 4.170 0.001 0.000 0.310 240 I C -0.994 174.999 176.117 -0.207 0.000 1.153 240 I CA -0.867 60.314 61.300 -0.198 0.000 0.993 240 I CB 2.610 40.536 38.000 -0.124 0.000 1.237 240 I HN 0.084 nan 8.210 nan 0.000 0.443 241 T N 2.056 116.515 114.554 -0.159 0.000 2.956 241 T HA 0.320 4.670 4.350 0.001 0.000 0.312 241 T C -1.091 173.525 174.700 -0.141 0.000 1.151 241 T CA -0.544 61.463 62.100 -0.155 0.000 1.024 241 T CB 1.443 70.215 68.868 -0.161 0.000 1.140 241 T HN 0.682 nan 8.240 nan 0.000 0.473 242 N N 2.263 120.887 118.700 -0.127 0.000 2.546 242 N HA 0.185 4.925 4.740 0.001 0.000 0.238 242 N C 0.990 176.386 175.510 -0.191 0.000 0.984 242 N CA -0.490 52.486 53.050 -0.123 0.000 0.935 242 N CB 0.833 39.297 38.487 -0.037 0.000 1.122 242 N HN 0.428 nan 8.380 nan 0.000 0.510 243 K N 2.325 122.501 120.400 -0.373 0.000 2.281 243 K HA -0.106 4.215 4.320 0.001 0.000 0.203 243 K C 0.711 177.077 176.600 -0.389 0.000 1.046 243 K CA 1.294 57.311 56.287 -0.451 0.000 0.938 243 K CB 0.019 32.127 32.500 -0.653 0.000 0.737 243 K HN 0.459 nan 8.250 nan 0.000 0.458 244 F N 0.541 120.477 119.950 -0.023 0.000 2.188 244 F HA -0.061 4.466 4.527 0.001 0.000 0.289 244 F C 2.672 178.460 175.800 -0.020 0.000 1.082 244 F CA 1.213 59.202 58.000 -0.019 0.000 1.282 244 F CB -1.321 37.671 39.000 -0.014 0.000 1.060 244 F HN -0.010 nan 8.300 nan 0.000 0.493 245 T N -2.908 111.733 114.554 0.146 0.000 3.118 245 T HA 0.009 4.359 4.350 0.001 0.000 0.260 245 T C 0.769 175.480 174.700 0.018 0.000 1.139 245 T CA 0.682 62.824 62.100 0.071 0.000 1.085 245 T CB -0.915 67.984 68.868 0.052 0.000 0.934 245 T HN 0.329 nan 8.240 nan 0.000 0.518 246 N N 0.599 119.291 118.700 -0.013 0.000 2.735 246 N HA -0.138 4.602 4.740 0.001 0.000 0.248 246 N C -0.886 174.592 175.510 -0.053 0.000 1.083 246 N CA 0.980 54.004 53.050 -0.045 0.000 0.703 246 N CB -1.366 37.103 38.487 -0.029 0.000 1.005 246 N HN 0.511 nan 8.380 nan 0.000 0.550 247 T N -0.317 114.203 114.554 -0.056 0.000 2.945 247 T HA 0.737 5.087 4.350 0.001 0.000 0.286 247 T C -0.046 174.594 174.700 -0.100 0.000 1.025 247 T CA -0.434 61.627 62.100 -0.064 0.000 1.039 247 T CB 1.772 70.615 68.868 -0.041 0.000 1.068 247 T HN 0.120 nan 8.240 nan 0.000 0.497 248 S N -0.524 115.102 115.700 -0.122 0.000 2.697 248 S HA 0.979 5.449 4.470 0.001 0.000 0.289 248 S C 0.155 174.618 174.600 -0.229 0.000 1.149 248 S CA -0.376 57.712 58.200 -0.187 0.000 0.850 248 S CB 2.089 65.165 63.200 -0.208 0.000 1.151 248 S HN 1.212 nan 8.310 nan 0.000 0.491 249 G N 0.032 108.598 108.800 -0.389 0.000 2.534 249 G HA2 0.392 4.352 3.960 0.001 0.000 0.142 249 G HA3 0.392 4.352 3.960 0.001 0.000 0.142 249 G C -2.305 172.102 174.900 -0.820 0.000 1.178 249 G CA -0.652 44.150 45.100 -0.496 0.000 1.037 249 G HN 0.510 nan 8.290 nan 0.000 0.474 250 F N 0.891 120.809 119.950 -0.053 0.000 2.599 250 F HA 0.769 5.297 4.527 0.000 0.000 0.311 250 F C 0.616 176.381 175.800 -0.058 0.000 1.076 250 F CA -0.312 57.648 58.000 -0.066 0.000 0.937 250 F CB 2.305 41.279 39.000 -0.043 0.000 1.282 250 F HN 0.752 nan 8.300 nan 0.000 0.460 251 A N 1.861 124.750 122.820 0.115 0.000 2.450 251 A HA 0.222 4.542 4.320 0.001 0.000 0.255 251 A C 1.038 178.653 177.584 0.052 0.000 1.096 251 A CA -0.375 51.691 52.037 0.048 0.000 0.778 251 A CB 0.023 19.029 19.000 0.011 0.000 1.031 251 A HN 0.885 nan 8.150 nan 0.000 0.494 252 N N 0.496 119.219 118.700 0.039 0.000 2.223 252 N HA -0.075 4.666 4.740 0.001 0.000 0.185 252 N C 0.329 175.846 175.510 0.011 0.000 1.016 252 N CA 1.204 54.271 53.050 0.028 0.000 0.863 252 N CB 0.078 38.582 38.487 0.028 0.000 0.983 252 N HN 0.516 nan 8.380 nan 0.000 0.429 253 K N -0.038 120.365 120.400 0.006 0.000 2.556 253 K HA 0.288 4.608 4.320 0.001 0.000 0.274 253 K C -1.270 175.314 176.600 -0.025 0.000 0.966 253 K CA -0.303 55.980 56.287 -0.007 0.000 0.865 253 K CB 2.024 34.532 32.500 0.014 0.000 1.444 253 K HN 0.104 nan 8.250 nan 0.000 0.433 254 T N -0.794 113.723 114.554 -0.062 0.000 2.982 254 T HA 0.451 4.802 4.350 0.001 0.000 0.321 254 T C -1.049 173.558 174.700 -0.156 0.000 1.229 254 T CA -0.817 61.232 62.100 -0.086 0.000 1.044 254 T CB 1.722 70.538 68.868 -0.086 0.000 1.184 254 T HN 0.344 nan 8.240 nan 0.000 0.477 255 Q N 1.605 121.323 119.800 -0.136 0.000 2.368 255 Q HA 0.474 4.815 4.340 0.001 0.000 0.263 255 Q C -1.340 174.505 176.000 -0.258 0.000 1.009 255 Q CA -0.605 55.076 55.803 -0.204 0.000 0.818 255 Q CB 1.090 29.819 28.738 -0.015 0.000 1.239 255 Q HN 0.599 nan 8.270 nan 0.000 0.464 256 D N 2.230 122.349 120.400 -0.469 0.000 2.217 256 D HA 0.421 5.061 4.640 0.001 0.000 0.243 256 D C -0.915 175.189 176.300 -0.327 0.000 1.054 256 D CA -0.321 53.470 54.000 -0.348 0.000 0.838 256 D CB 1.898 42.516 40.800 -0.303 0.000 1.162 256 D HN 0.131 nan 8.370 nan 0.000 0.472 257 V N 2.754 122.577 119.914 -0.151 0.000 2.588 257 V HA 0.460 4.581 4.120 0.001 0.000 0.304 257 V C -0.739 175.310 176.094 -0.075 0.000 1.042 257 V CA -0.809 61.482 62.300 -0.015 0.000 0.877 257 V CB 2.135 34.020 31.823 0.104 0.000 0.996 257 V HN 0.349 nan 8.190 nan 0.000 0.425 258 L N 5.703 126.926 121.223 -0.001 0.000 2.408 258 L HA 0.689 5.029 4.340 0.001 0.000 0.268 258 L C -0.726 176.194 176.870 0.083 0.000 0.986 258 L CA -0.348 54.485 54.840 -0.012 0.000 0.820 258 L CB 1.946 44.008 42.059 0.004 0.000 1.303 258 L HN 0.526 nan 8.230 nan 0.000 0.411 259 L N 3.403 124.687 121.223 0.101 0.000 2.436 259 L HA 0.790 5.130 4.340 0.001 0.000 0.268 259 L C -0.855 176.112 176.870 0.161 0.000 0.974 259 L CA -0.753 54.180 54.840 0.155 0.000 0.826 259 L CB 2.676 44.852 42.059 0.196 0.000 1.291 259 L HN 0.227 nan 8.230 nan 0.000 0.406 260 V N 1.202 121.220 119.914 0.173 0.000 2.876 260 V HA 0.889 5.009 4.120 0.001 0.000 0.312 260 V C -0.470 175.736 176.094 0.187 0.000 1.085 260 V CA -0.639 61.774 62.300 0.189 0.000 0.945 260 V CB 1.942 33.905 31.823 0.234 0.000 1.017 260 V HN 0.828 nan 8.190 nan 0.000 0.428 261 A N 3.574 126.498 122.820 0.174 0.000 2.446 261 A HA 0.824 5.144 4.320 0.001 0.000 0.282 261 A C -0.910 176.759 177.584 0.141 0.000 1.102 261 A CA -0.491 51.638 52.037 0.153 0.000 0.737 261 A CB 1.356 20.432 19.000 0.127 0.000 1.212 261 A HN 0.805 nan 8.150 nan 0.000 0.434 262 Q N 0.625 120.517 119.800 0.154 0.000 2.345 262 Q HA 0.514 4.854 4.340 0.001 0.000 0.275 262 Q C -1.962 174.090 176.000 0.087 0.000 1.063 262 Q CA -0.654 55.204 55.803 0.092 0.000 0.819 262 Q CB 3.075 31.838 28.738 0.042 0.000 1.356 262 Q HN 0.737 nan 8.270 nan 0.000 0.418 263 Y N 1.164 121.397 120.300 -0.112 0.000 2.391 263 Y HA 0.345 4.895 4.550 0.001 0.000 0.341 263 Y C -1.057 174.669 175.900 -0.291 0.000 0.965 263 Y CA -0.742 57.255 58.100 -0.171 0.000 1.067 263 Y CB 1.990 40.333 38.460 -0.197 0.000 1.199 263 Y HN 0.545 nan 8.280 nan 0.000 0.450 264 Q N 5.566 124.792 119.800 -0.956 0.000 2.421 264 Q HA 0.351 4.691 4.340 0.001 0.000 0.242 264 Q C -1.705 174.024 176.000 -0.453 0.000 1.024 264 Q CA -0.272 55.168 55.803 -0.605 0.000 0.891 264 Q CB -0.090 28.381 28.738 -0.443 0.000 1.222 264 Q HN 0.512 nan 8.270 nan 0.000 0.483 265 F N 1.574 121.435 119.950 -0.148 0.000 2.485 265 F HA 0.059 4.587 4.527 0.001 0.000 0.327 265 F C 1.270 177.043 175.800 -0.046 0.000 1.203 265 F CA -0.323 57.699 58.000 0.037 0.000 1.295 265 F CB 0.523 39.471 39.000 -0.086 0.000 1.191 265 F HN 0.582 nan 8.300 nan 0.000 0.588 266 D N 0.952 121.582 120.400 0.384 0.000 2.123 266 D HA -0.179 4.462 4.640 0.001 0.000 0.200 266 D C 1.870 178.319 176.300 0.249 0.000 0.976 266 D CA 1.420 55.565 54.000 0.241 0.000 0.831 266 D CB -0.450 40.492 40.800 0.238 0.000 0.974 266 D HN 0.471 nan 8.370 nan 0.000 0.469 267 F N -0.805 119.236 119.950 0.151 0.000 2.771 267 F HA 0.351 4.879 4.527 0.001 0.000 0.299 267 F C 1.581 177.495 175.800 0.191 0.000 1.177 267 F CA 0.451 58.546 58.000 0.158 0.000 1.450 267 F CB -0.403 38.691 39.000 0.156 0.000 1.114 267 F HN 0.048 nan 8.300 nan 0.000 0.587 268 G N 0.193 108.879 108.800 -0.190 0.000 2.316 268 G HA2 -0.205 3.756 3.960 0.001 0.000 0.203 268 G HA3 -0.205 3.756 3.960 0.001 0.000 0.203 268 G C -0.263 174.485 174.900 -0.254 0.000 0.999 268 G CA -0.213 44.701 45.100 -0.311 0.000 0.649 268 G HN 0.434 nan 8.290 nan 0.000 0.489 269 L N 1.789 122.825 121.223 -0.311 0.000 2.410 269 L HA 0.714 5.054 4.340 0.001 0.000 0.273 269 L C 0.725 177.513 176.870 -0.136 0.000 1.152 269 L CA 0.052 54.845 54.840 -0.078 0.000 0.855 269 L CB 0.703 42.709 42.059 -0.087 0.000 1.129 269 L HN 0.260 nan 8.230 nan 0.000 0.463 270 R N 6.938 127.404 120.500 -0.057 0.000 2.629 270 R HA 0.397 4.737 4.340 0.001 0.000 0.275 270 R C -2.659 173.596 176.300 -0.074 0.000 1.719 270 R CA -1.609 54.427 56.100 -0.106 0.000 1.472 270 R CB 0.891 31.222 30.300 0.052 0.000 1.237 270 R HN 0.470 nan 8.270 nan 0.000 0.589 271 P HA 0.027 nan 4.420 nan 0.000 0.270 271 P C -0.757 176.537 177.300 -0.010 0.000 1.223 271 P CA -0.052 63.025 63.100 -0.038 0.000 0.785 271 P CB 1.563 33.235 31.700 -0.047 0.000 0.923 272 S N 1.263 116.983 115.700 0.033 0.000 2.549 272 S HA 0.696 5.167 4.470 0.001 0.000 0.280 272 S C -1.269 173.388 174.600 0.094 0.000 1.109 272 S CA -0.692 57.541 58.200 0.056 0.000 0.905 272 S CB 0.536 63.764 63.200 0.047 0.000 1.081 272 S HN 0.239 nan 8.310 nan 0.000 0.477 273 I N 2.628 123.268 120.570 0.117 0.000 2.607 273 I HA 0.767 4.937 4.170 0.001 0.000 0.290 273 I C -0.294 175.933 176.117 0.183 0.000 1.129 273 I CA -0.322 61.069 61.300 0.152 0.000 1.042 273 I CB 1.357 39.434 38.000 0.129 0.000 1.242 273 I HN 0.894 nan 8.210 nan 0.000 0.421 274 A N 5.452 128.415 122.820 0.238 0.000 2.610 274 A HA 0.772 5.092 4.320 0.001 0.000 0.291 274 A C -2.407 175.347 177.584 0.285 0.000 1.086 274 A CA -0.485 51.692 52.037 0.235 0.000 0.677 274 A CB 2.131 21.246 19.000 0.191 0.000 1.278 274 A HN 0.547 nan 8.150 nan 0.000 0.414 275 Y N 0.348 120.648 120.300 0.000 0.000 2.406 275 Y HA 0.697 5.248 4.550 0.000 0.000 0.340 275 Y C -0.629 175.074 175.900 -0.329 0.000 0.975 275 Y CA -0.384 57.587 58.100 -0.214 0.000 1.056 275 Y CB 2.383 40.756 38.460 -0.145 0.000 1.210 275 Y HN 0.674 nan 8.280 nan 0.000 0.448 276 T N 6.718 120.479 114.554 -1.321 0.000 2.879 276 T HA 0.443 4.794 4.350 0.001 0.000 0.290 276 T C -1.408 172.565 174.700 -1.211 0.000 0.993 276 T CA -0.937 60.502 62.100 -1.102 0.000 0.975 276 T CB 1.176 69.369 68.868 -1.124 0.000 0.981 276 T HN 0.525 nan 8.240 nan 0.000 0.439 277 K N 1.974 121.923 120.400 -0.753 0.000 2.615 277 K HA 0.518 4.838 4.320 0.001 0.000 0.249 277 K C -1.354 175.094 176.600 -0.253 0.000 0.977 277 K CA -0.425 55.561 56.287 -0.502 0.000 0.833 277 K CB 1.565 33.812 32.500 -0.422 0.000 1.208 277 K HN 0.579 nan 8.250 nan 0.000 0.443 278 S N 3.783 119.378 115.700 -0.175 0.000 2.478 278 S HA 0.408 4.878 4.470 0.001 0.000 0.312 278 S C -1.455 173.109 174.600 -0.060 0.000 1.094 278 S CA -0.731 57.408 58.200 -0.102 0.000 1.081 278 S CB 0.743 63.913 63.200 -0.049 0.000 1.007 278 S HN 0.616 nan 8.310 nan 0.000 0.475 279 K N 3.799 124.168 120.400 -0.051 0.000 2.426 279 K HA 0.721 5.041 4.320 0.001 0.000 0.254 279 K C -0.752 175.837 176.600 -0.019 0.000 0.936 279 K CA -0.712 55.562 56.287 -0.022 0.000 0.801 279 K CB 1.560 34.056 32.500 -0.007 0.000 1.139 279 K HN 0.616 nan 8.250 nan 0.000 0.424 280 A N 4.185 127.001 122.820 -0.007 0.000 2.316 280 A HA 0.469 4.789 4.320 0.001 0.000 0.284 280 A C -0.827 176.760 177.584 0.005 0.000 1.115 280 A CA -0.480 51.555 52.037 -0.005 0.000 0.812 280 A CB 0.529 19.528 19.000 -0.002 0.000 1.064 280 A HN 0.812 nan 8.150 nan 0.000 0.489 281 K N 0.736 121.141 120.400 0.008 0.000 2.385 281 K HA 0.454 4.774 4.320 0.001 0.000 0.248 281 K C -1.200 175.412 176.600 0.019 0.000 0.955 281 K CA -0.888 55.410 56.287 0.018 0.000 0.816 281 K CB 1.609 34.123 32.500 0.023 0.000 1.250 281 K HN 0.632 nan 8.250 nan 0.000 0.434 282 D N -0.025 120.389 120.400 0.023 0.000 2.945 282 D HA -0.133 4.507 4.640 0.001 0.000 0.225 282 D C -0.435 175.878 176.300 0.022 0.000 1.158 282 D CA 0.682 54.696 54.000 0.023 0.000 0.805 282 D CB -1.498 39.317 40.800 0.026 0.000 1.098 282 D HN 0.145 nan 8.370 nan 0.000 0.426 283 V N 1.995 121.921 119.914 0.020 0.000 2.479 283 V HA -0.024 4.096 4.120 0.001 0.000 0.281 283 V C 1.169 177.274 176.094 0.018 0.000 1.031 283 V CA -0.337 61.974 62.300 0.017 0.000 1.038 283 V CB 0.803 32.634 31.823 0.014 0.000 0.981 283 V HN 0.076 nan 8.190 nan 0.000 0.478 284 E N 4.493 124.703 120.200 0.017 0.000 2.652 284 E HA 0.002 4.353 4.350 0.001 0.000 0.255 284 E C 1.287 177.898 176.600 0.018 0.000 0.952 284 E CA 0.758 57.169 56.400 0.017 0.000 0.947 284 E CB -0.242 29.468 29.700 0.015 0.000 0.912 284 E HN 1.084 nan 8.360 nan 0.000 0.489 285 G N 2.895 111.706 108.800 0.019 0.000 2.220 285 G HA2 -0.329 3.632 3.960 0.001 0.000 0.269 285 G HA3 -0.329 3.632 3.960 0.001 0.000 0.269 285 G C 0.729 175.643 174.900 0.023 0.000 0.977 285 G CA 0.574 45.686 45.100 0.019 0.000 0.634 285 G HN 0.585 nan 8.290 nan 0.000 0.539 286 I N -1.305 119.280 120.570 0.025 0.000 3.518 286 I HA 0.455 4.626 4.170 0.001 0.000 0.260 286 I C 2.160 178.293 176.117 0.026 0.000 1.148 286 I CA 1.046 62.363 61.300 0.029 0.000 1.440 286 I CB 0.285 38.306 38.000 0.035 0.000 1.485 286 I HN 0.827 nan 8.210 nan 0.000 0.456 287 G N 1.136 109.951 108.800 0.024 0.000 3.355 287 G HA2 -0.184 3.777 3.960 0.001 0.000 0.247 287 G HA3 -0.184 3.777 3.960 0.001 0.000 0.247 287 G C -0.812 174.103 174.900 0.024 0.000 1.818 287 G CA -0.238 44.877 45.100 0.024 0.000 1.309 287 G HN 0.249 nan 8.290 nan 0.000 0.546 288 D N 1.243 121.659 120.400 0.026 0.000 2.344 288 D HA 0.619 5.260 4.640 0.001 0.000 0.239 288 D C -0.040 176.277 176.300 0.027 0.000 1.064 288 D CA 0.039 54.054 54.000 0.026 0.000 0.829 288 D CB 1.885 42.702 40.800 0.029 0.000 1.129 288 D HN 0.705 nan 8.370 nan 0.000 0.506 289 V N 0.757 120.684 119.914 0.023 0.000 2.789 289 V HA 0.401 4.521 4.120 0.001 0.000 0.311 289 V C -0.397 175.708 176.094 0.019 0.000 1.073 289 V CA -1.098 61.217 62.300 0.025 0.000 0.921 289 V CB 2.487 34.325 31.823 0.025 0.000 1.009 289 V HN 0.252 nan 8.190 nan 0.000 0.426 290 D N 2.575 122.988 120.400 0.023 0.000 2.277 290 D HA 0.440 5.081 4.640 0.001 0.000 0.249 290 D C 0.840 177.150 176.300 0.016 0.000 1.134 290 D CA -0.073 53.935 54.000 0.014 0.000 0.863 290 D CB 2.045 42.856 40.800 0.017 0.000 1.143 290 D HN 0.452 nan 8.370 nan 0.000 0.458 291 L N 1.209 122.439 121.223 0.012 0.000 2.253 291 L HA 0.156 4.496 4.340 0.001 0.000 0.205 291 L C 0.389 177.287 176.870 0.048 0.000 1.078 291 L CA 0.511 55.367 54.840 0.027 0.000 0.805 291 L CB 0.251 42.332 42.059 0.037 0.000 0.963 291 L HN 0.120 nan 8.230 nan 0.000 0.459 292 V N -0.105 119.825 119.914 0.027 0.000 2.932 292 V HA 0.493 4.613 4.120 0.001 0.000 0.307 292 V C -1.274 174.777 176.094 -0.072 0.000 1.147 292 V CA -0.791 61.539 62.300 0.051 0.000 0.951 292 V CB 2.197 34.060 31.823 0.067 0.000 1.031 292 V HN 0.229 nan 8.190 nan 0.000 0.426 293 N N 3.072 121.738 118.700 -0.057 0.000 2.666 293 N HA 0.524 5.264 4.740 0.001 0.000 0.260 293 N C -1.564 173.872 175.510 -0.123 0.000 1.077 293 N CA -0.359 52.547 53.050 -0.239 0.000 1.026 293 N CB 2.005 40.431 38.487 -0.103 0.000 1.653 293 N HN 0.790 nan 8.380 nan 0.000 0.533 294 Y N 0.519 120.587 120.300 -0.385 0.000 2.891 294 Y HA 0.659 5.209 4.550 0.000 0.000 0.361 294 Y C -2.159 173.506 175.900 -0.392 0.000 1.255 294 Y CA -1.305 56.622 58.100 -0.290 0.000 1.103 294 Y CB 0.459 38.742 38.460 -0.295 0.000 1.454 294 Y HN 0.135 nan 8.280 nan 0.000 0.449 295 F N 1.179 121.382 119.950 0.420 0.000 2.561 295 F HA 0.648 5.175 4.527 0.000 0.000 0.321 295 F C -0.168 175.862 175.800 0.384 0.000 1.065 295 F CA -0.776 57.448 58.000 0.373 0.000 0.934 295 F CB 2.200 41.358 39.000 0.263 0.000 1.215 295 F HN 0.609 nan 8.300 nan 0.000 0.471 296 E N 1.676 122.182 120.200 0.509 0.000 2.266 296 E HA 0.645 4.996 4.350 0.001 0.000 0.268 296 E C -2.038 174.735 176.600 0.289 0.000 0.879 296 E CA -0.537 56.075 56.400 0.353 0.000 0.762 296 E CB 2.518 32.407 29.700 0.314 0.000 1.199 296 E HN 0.445 nan 8.360 nan 0.000 0.422 297 V N 2.651 122.720 119.914 0.259 0.000 2.525 297 V HA 0.763 4.884 4.120 0.001 0.000 0.299 297 V C 0.173 176.378 176.094 0.185 0.000 1.034 297 V CA -0.227 62.182 62.300 0.182 0.000 0.863 297 V CB 1.572 33.465 31.823 0.117 0.000 0.999 297 V HN 0.758 nan 8.190 nan 0.000 0.423 298 G N 2.865 111.748 108.800 0.138 0.000 2.682 298 G HA2 0.929 4.890 3.960 0.001 0.000 0.290 298 G HA3 0.929 4.890 3.960 0.001 0.000 0.290 298 G C -1.460 173.493 174.900 0.090 0.000 1.425 298 G CA -0.215 44.963 45.100 0.129 0.000 0.807 298 G HN 1.293 nan 8.290 nan 0.000 0.482 299 A N -0.202 122.674 122.820 0.092 0.000 2.512 299 A HA 0.743 5.063 4.320 0.001 0.000 0.294 299 A C -0.608 177.024 177.584 0.080 0.000 1.054 299 A CA -0.433 51.646 52.037 0.070 0.000 0.756 299 A CB 1.253 20.300 19.000 0.079 0.000 1.293 299 A HN 0.999 nan 8.150 nan 0.000 0.395 300 T N 1.776 116.340 114.554 0.017 0.000 2.797 300 T HA 0.533 4.883 4.350 0.001 0.000 0.279 300 T C -1.102 173.536 174.700 -0.102 0.000 0.991 300 T CA -0.086 61.967 62.100 -0.078 0.000 0.979 300 T CB 0.950 69.624 68.868 -0.323 0.000 0.943 300 T HN 0.641 nan 8.240 nan 0.000 0.444 301 Y N 3.532 123.694 120.300 -0.230 0.000 2.388 301 Y HA 0.487 5.038 4.550 0.000 0.000 0.328 301 Y C -1.428 174.282 175.900 -0.316 0.000 0.963 301 Y CA -1.692 56.266 58.100 -0.236 0.000 1.240 301 Y CB 0.216 38.525 38.460 -0.253 0.000 1.118 301 Y HN 0.586 nan 8.280 nan 0.000 0.484 302 Y N 6.477 126.324 120.300 -0.755 0.000 2.359 302 Y HA 0.176 4.726 4.550 0.001 0.000 0.334 302 Y C 0.335 175.744 175.900 -0.818 0.000 1.058 302 Y CA -0.128 57.655 58.100 -0.528 0.000 1.244 302 Y CB 0.325 38.601 38.460 -0.308 0.000 1.187 302 Y HN 0.633 nan 8.280 nan 0.000 0.510 303 F N 1.340 121.151 119.950 -0.233 0.000 2.103 303 F HA -0.049 4.478 4.527 0.001 0.000 0.278 303 F C 1.144 176.918 175.800 -0.043 0.000 1.176 303 F CA 0.805 58.738 58.000 -0.113 0.000 1.116 303 F CB -0.450 38.583 39.000 0.055 0.000 1.030 303 F HN 0.542 nan 8.300 nan 0.000 0.498 304 N N 0.166 119.017 118.700 0.252 0.000 2.867 304 N HA 0.184 4.925 4.740 0.001 0.000 0.326 304 N C -0.004 175.570 175.510 0.106 0.000 1.355 304 N CA -0.458 52.670 53.050 0.131 0.000 0.830 304 N CB -0.244 38.315 38.487 0.121 0.000 1.152 304 N HN 0.165 nan 8.380 nan 0.000 0.569 305 K N -1.832 118.603 120.400 0.060 0.000 2.487 305 K HA 0.216 4.536 4.320 0.001 0.000 0.192 305 K C -0.328 176.288 176.600 0.027 0.000 1.027 305 K CA 0.607 56.914 56.287 0.033 0.000 1.054 305 K CB -0.476 32.024 32.500 -0.001 0.000 0.824 305 K HN 0.465 nan 8.250 nan 0.000 0.510 306 N N 0.084 118.800 118.700 0.025 0.000 2.365 306 N HA 0.222 4.963 4.740 0.001 0.000 0.257 306 N C -1.363 174.106 175.510 -0.069 0.000 1.287 306 N CA -0.329 52.669 53.050 -0.087 0.000 0.882 306 N CB 0.812 39.235 38.487 -0.106 0.000 1.250 306 N HN 0.027 nan 8.380 nan 0.000 0.507 307 M N 0.769 120.412 119.600 0.073 0.000 2.490 307 M HA 0.451 4.931 4.480 0.001 0.000 0.286 307 M C -1.780 174.683 176.300 0.271 0.000 1.185 307 M CA -0.327 55.056 55.300 0.139 0.000 0.912 307 M CB 1.876 34.542 32.600 0.109 0.000 1.744 307 M HN 0.095 nan 8.290 nan 0.000 0.494 308 S N 0.351 116.215 115.700 0.274 0.000 2.643 308 S HA 0.974 5.444 4.470 0.001 0.000 0.266 308 S C -1.276 173.447 174.600 0.204 0.000 1.130 308 S CA -0.347 57.971 58.200 0.198 0.000 0.817 308 S CB 1.640 64.737 63.200 -0.172 0.000 1.107 308 S HN 1.149 nan 8.310 nan 0.000 0.471 309 T N -0.732 113.895 114.554 0.122 0.000 2.885 309 T HA 0.790 5.141 4.350 0.001 0.000 0.322 309 T C -1.594 173.140 174.700 0.056 0.000 1.387 309 T CA -0.844 61.279 62.100 0.039 0.000 1.041 309 T CB 1.139 70.110 68.868 0.172 0.000 1.287 309 T HN 1.779 nan 8.240 nan 0.000 0.491 310 Y N -1.582 118.729 120.300 0.020 0.000 2.609 310 Y HA 0.819 5.369 4.550 0.001 0.000 0.336 310 Y C -1.853 174.077 175.900 0.050 0.000 1.129 310 Y CA -1.637 56.462 58.100 -0.001 0.000 1.040 310 Y CB 0.915 39.339 38.460 -0.060 0.000 1.310 310 Y HN 0.586 nan 8.280 nan 0.000 0.460 311 V N 2.162 122.255 119.914 0.298 0.000 2.531 311 V HA 0.457 4.577 4.120 0.001 0.000 0.301 311 V C -1.360 174.897 176.094 0.272 0.000 1.034 311 V CA -0.442 62.010 62.300 0.254 0.000 0.865 311 V CB 1.645 33.572 31.823 0.174 0.000 0.995 311 V HN 0.830 nan 8.190 nan 0.000 0.424 312 D N 2.508 123.086 120.400 0.296 0.000 2.649 312 D HA 0.421 5.061 4.640 0.001 0.000 0.249 312 D C -1.705 174.809 176.300 0.356 0.000 1.112 312 D CA -0.242 53.925 54.000 0.278 0.000 0.850 312 D CB 1.977 42.869 40.800 0.154 0.000 1.399 312 D HN 0.475 nan 8.370 nan 0.000 0.503 313 Y N 4.179 124.580 120.300 0.168 0.000 2.350 313 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 313 Y C -0.978 174.910 175.900 -0.021 0.000 0.961 313 Y CA -0.904 57.246 58.100 0.085 0.000 1.100 313 Y CB 0.922 39.423 38.460 0.069 0.000 1.179 313 Y HN 0.244 nan 8.280 nan 0.000 0.454 314 I N 8.235 128.475 120.570 -0.549 0.000 2.330 314 I HA 0.210 4.381 4.170 0.001 0.000 0.286 314 I C -0.638 175.235 176.117 -0.407 0.000 1.025 314 I CA -0.717 60.220 61.300 -0.604 0.000 1.197 314 I CB 0.881 38.141 38.000 -1.235 0.000 1.358 314 I HN 0.569 nan 8.210 nan 0.000 0.467 315 I N 6.215 126.824 120.570 0.065 0.000 2.260 315 I HA 0.077 4.247 4.170 0.001 0.000 0.297 315 I C 0.809 177.022 176.117 0.159 0.000 1.143 315 I CA 0.011 61.453 61.300 0.236 0.000 1.271 315 I CB -0.575 37.678 38.000 0.423 0.000 1.461 315 I HN 0.369 nan 8.210 nan 0.000 0.530 316 N N 4.978 123.682 118.700 0.007 0.000 2.416 316 N HA -0.009 4.731 4.740 0.001 0.000 0.271 316 N C 0.924 176.505 175.510 0.119 0.000 1.245 316 N CA 0.273 53.341 53.050 0.029 0.000 0.940 316 N CB 0.702 39.174 38.487 -0.025 0.000 1.175 316 N HN 0.354 nan 8.380 nan 0.000 0.483 317 Q N 2.512 122.402 119.800 0.151 0.000 2.432 317 Q HA 0.114 4.454 4.340 0.001 0.000 0.205 317 Q C 0.216 176.280 176.000 0.107 0.000 0.945 317 Q CA 0.227 56.120 55.803 0.149 0.000 0.924 317 Q CB 0.306 29.129 28.738 0.142 0.000 1.016 317 Q HN 0.619 nan 8.270 nan 0.000 0.503 318 I N 2.311 122.937 120.570 0.093 0.000 2.683 318 I HA -0.053 4.117 4.170 0.001 0.000 0.286 318 I C 0.627 176.789 176.117 0.076 0.000 1.175 318 I CA 0.311 61.658 61.300 0.079 0.000 1.429 318 I CB 0.105 38.152 38.000 0.079 0.000 1.371 318 I HN -0.067 nan 8.210 nan 0.000 0.569 319 D N 3.572 124.016 120.400 0.072 0.000 2.387 319 D HA 0.153 4.793 4.640 0.001 0.000 0.251 319 D C 1.183 177.526 176.300 0.071 0.000 1.141 319 D CA -0.126 53.915 54.000 0.069 0.000 0.987 319 D CB 1.430 42.269 40.800 0.065 0.000 1.116 319 D HN 0.560 nan 8.370 nan 0.000 0.491 320 S N -0.022 115.718 115.700 0.067 0.000 2.402 320 S HA -0.182 4.288 4.470 0.001 0.000 0.229 320 S C 1.100 175.754 174.600 0.088 0.000 1.021 320 S CA 0.747 58.992 58.200 0.075 0.000 0.974 320 S CB -0.107 63.130 63.200 0.062 0.000 0.800 320 S HN 0.605 nan 8.310 nan 0.000 0.484 321 D N 1.836 122.278 120.400 0.070 0.000 2.358 321 D HA -0.082 4.558 4.640 0.001 0.000 0.241 321 D C 0.268 176.625 176.300 0.095 0.000 1.094 321 D CA -0.150 53.888 54.000 0.064 0.000 0.907 321 D CB -1.030 39.794 40.800 0.039 0.000 0.893 321 D HN 0.339 nan 8.370 nan 0.000 0.528 322 N N 1.809 120.580 118.700 0.119 0.000 2.365 322 N HA -0.110 4.631 4.740 0.001 0.000 0.265 322 N C 1.000 176.637 175.510 0.212 0.000 1.288 322 N CA 0.013 53.140 53.050 0.128 0.000 0.869 322 N CB 0.846 39.391 38.487 0.097 0.000 1.071 322 N HN 0.001 nan 8.380 nan 0.000 0.480 323 K N 3.908 124.407 120.400 0.166 0.000 2.063 323 K HA -0.094 4.227 4.320 0.001 0.000 0.208 323 K C 1.594 178.355 176.600 0.269 0.000 1.048 323 K CA 1.088 57.504 56.287 0.214 0.000 0.928 323 K CB -0.149 32.421 32.500 0.116 0.000 0.713 323 K HN 0.625 nan 8.250 nan 0.000 0.442 324 L N -0.092 121.195 121.223 0.106 0.000 2.552 324 L HA 0.009 4.349 4.340 0.001 0.000 0.227 324 L C 0.958 177.704 176.870 -0.207 0.000 1.146 324 L CA 0.583 55.412 54.840 -0.019 0.000 0.858 324 L CB -0.380 41.656 42.059 -0.039 0.000 0.969 324 L HN 0.425 nan 8.230 nan 0.000 0.451 325 G N 0.305 109.023 108.800 -0.137 0.000 2.149 325 G HA2 -0.231 3.729 3.960 0.001 0.000 0.235 325 G HA3 -0.231 3.729 3.960 0.001 0.000 0.235 325 G C 0.181 174.971 174.900 -0.183 0.000 1.018 325 G CA 0.041 44.920 45.100 -0.369 0.000 0.728 325 G HN 0.088 nan 8.290 nan 0.000 0.508 326 V N 0.421 120.293 119.914 -0.071 0.000 2.843 326 V HA 0.521 4.641 4.120 0.001 0.000 0.305 326 V C 1.708 177.794 176.094 -0.014 0.000 1.065 326 V CA 0.305 62.578 62.300 -0.044 0.000 1.116 326 V CB 1.071 32.891 31.823 -0.006 0.000 0.968 326 V HN 0.865 nan 8.190 nan 0.000 0.487 327 G N 2.062 110.850 108.800 -0.020 0.000 2.491 327 G HA2 0.342 4.302 3.960 0.001 0.000 0.242 327 G HA3 0.342 4.302 3.960 0.001 0.000 0.242 327 G C 0.797 175.716 174.900 0.031 0.000 1.266 327 G CA 0.286 45.385 45.100 -0.001 0.000 0.844 327 G HN 1.059 nan 8.290 nan 0.000 0.571 328 S N 0.128 115.850 115.700 0.037 0.000 2.540 328 S HA 0.149 4.620 4.470 0.001 0.000 0.222 328 S C 0.238 174.861 174.600 0.039 0.000 1.008 328 S CA -0.317 57.913 58.200 0.049 0.000 0.939 328 S CB 0.381 63.615 63.200 0.056 0.000 0.865 328 S HN 0.474 nan 8.310 nan 0.000 0.499 329 D N 2.705 123.120 120.400 0.024 0.000 2.358 329 D HA 0.380 5.020 4.640 0.001 0.000 0.244 329 D C -0.490 175.791 176.300 -0.033 0.000 1.163 329 D CA -0.009 53.996 54.000 0.008 0.000 0.945 329 D CB 0.534 41.340 40.800 0.010 0.000 1.152 329 D HN 0.203 nan 8.370 nan 0.000 0.451 330 D N -0.436 119.922 120.400 -0.069 0.000 2.387 330 D HA 0.475 5.116 4.640 0.001 0.000 0.251 330 D C -0.157 176.005 176.300 -0.231 0.000 1.141 330 D CA 0.037 53.914 54.000 -0.205 0.000 0.987 330 D CB 0.992 41.641 40.800 -0.252 0.000 1.116 330 D HN 0.089 nan 8.370 nan 0.000 0.491 331 T N -0.403 113.908 114.554 -0.405 0.000 2.916 331 T HA 0.532 4.882 4.350 0.001 0.000 0.305 331 T C -0.905 173.581 174.700 -0.358 0.000 1.119 331 T CA -0.640 61.270 62.100 -0.316 0.000 1.008 331 T CB 1.720 70.366 68.868 -0.369 0.000 1.129 331 T HN 0.047 nan 8.240 nan 0.000 0.480 332 V N 1.539 121.427 119.914 -0.044 0.000 2.577 332 V HA 0.824 4.944 4.120 0.001 0.000 0.303 332 V C -0.203 176.092 176.094 0.336 0.000 1.042 332 V CA -0.923 61.470 62.300 0.154 0.000 0.872 332 V CB 1.537 33.506 31.823 0.244 0.000 0.998 332 V HN 1.147 nan 8.190 nan 0.000 0.423 333 A N 4.126 127.144 122.820 0.330 0.000 2.325 333 A HA 0.931 5.251 4.320 0.001 0.000 0.333 333 A C -0.813 176.986 177.584 0.358 0.000 1.155 333 A CA -0.618 51.590 52.037 0.286 0.000 0.814 333 A CB 1.710 20.691 19.000 -0.032 0.000 1.206 333 A HN 0.844 nan 8.150 nan 0.000 0.482 334 V N 2.046 122.173 119.914 0.355 0.000 2.498 334 V HA 0.611 4.731 4.120 0.001 0.000 0.283 334 V C 0.489 176.571 176.094 -0.020 0.000 1.015 334 V CA 0.009 62.427 62.300 0.196 0.000 0.867 334 V CB 1.260 33.280 31.823 0.328 0.000 1.025 334 V HN 1.251 nan 8.190 nan 0.000 0.441 335 G N 3.301 111.799 108.800 -0.504 0.000 2.511 335 G HA2 0.858 4.818 3.960 0.001 0.000 0.318 335 G HA3 0.858 4.818 3.960 0.001 0.000 0.318 335 G C -1.298 173.258 174.900 -0.573 0.000 1.210 335 G CA -0.756 43.950 45.100 -0.657 0.000 0.969 335 G HN 0.744 nan 8.290 nan 0.000 0.484 336 I N 0.732 121.127 120.570 -0.292 0.000 2.500 336 I HA 0.561 4.732 4.170 0.001 0.000 0.286 336 I C -1.410 174.663 176.117 -0.074 0.000 1.063 336 I CA -0.793 60.431 61.300 -0.127 0.000 1.062 336 I CB 1.745 39.718 38.000 -0.045 0.000 1.223 336 I HN 0.228 nan 8.210 nan 0.000 0.435 337 V N 7.840 127.746 119.914 -0.014 0.000 2.448 337 V HA 0.372 4.492 4.120 0.001 0.000 0.295 337 V C -0.880 175.255 176.094 0.068 0.000 1.025 337 V CA -0.622 61.694 62.300 0.026 0.000 0.859 337 V CB 1.441 33.300 31.823 0.060 0.000 0.988 337 V HN 0.656 nan 8.190 nan 0.000 0.431 338 Y N 5.279 125.584 120.300 0.008 0.000 2.387 338 Y HA 0.736 5.286 4.550 0.001 0.000 0.336 338 Y C 0.030 175.986 175.900 0.092 0.000 1.067 338 Y CA -0.309 57.817 58.100 0.043 0.000 1.114 338 Y CB 1.580 40.054 38.460 0.025 0.000 1.208 338 Y HN 0.808 nan 8.280 nan 0.000 0.458 339 Q N 4.715 123.908 119.800 -1.012 0.000 2.814 339 Q HA 0.700 5.041 4.340 0.001 0.000 0.322 339 Q C -1.851 173.933 176.000 -0.361 0.000 0.888 339 Q CA -0.989 54.531 55.803 -0.471 0.000 0.768 339 Q CB 2.936 31.555 28.738 -0.199 0.000 1.443 339 Q HN 0.756 nan 8.270 nan 0.000 0.497 340 F N 0.000 119.851 119.950 -0.165 0.000 2.286 340 F HA 0.000 4.527 4.527 0.001 0.000 0.279 340 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 340 F CB 0.000 39.048 39.000 0.081 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574