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_C 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 2.801 123.100 120.200 0.166 0.000 1.893 2 E HA 0.346 4.696 4.350 0.000 0.000 0.269 2 E C 0.830 177.528 176.600 0.163 0.000 1.129 2 E CA -0.299 56.193 56.400 0.154 0.000 0.904 2 E CB -0.043 29.722 29.700 0.108 0.000 1.077 2 E HN 0.639 nan 8.360 nan 0.000 0.407 3 I N 2.190 122.879 120.570 0.198 0.000 3.251 3 I HA 0.149 4.319 4.170 0.000 0.000 0.277 3 I C -0.218 176.044 176.117 0.243 0.000 1.268 3 I CA 0.107 61.520 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 1.704 122.040 120.300 0.061 0.000 2.474 4 Y HA 0.503 5.053 4.550 0.000 0.000 0.326 4 Y C -1.834 174.091 175.900 0.043 0.000 1.160 4 Y CA -1.448 56.678 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 5.454 123.981 118.700 -0.289 0.000 2.732 5 N HA 0.291 5.031 4.740 0.000 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 0.000 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 1.236 33.412 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 4.458 4.640 0.000 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 0.647 109.473 108.800 0.043 0.000 2.367 8 G HA2 -0.267 3.693 3.960 0.000 0.000 0.295 8 G HA3 -0.267 3.693 3.960 0.000 0.000 0.295 8 G C -0.303 174.658 174.900 0.103 0.000 1.019 8 G CA 0.218 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 0.000 0.000 0.241 9 N C -0.428 175.242 175.510 0.267 0.000 1.323 9 N CA -0.529 52.638 53.050 0.195 0.000 0.824 9 N CB 0.608 39.230 38.487 0.225 0.000 1.557 9 N HN 0.686 nan 8.380 nan 0.000 0.612 10 K N 0.999 121.521 120.400 0.203 0.000 2.185 10 K HA 0.688 5.008 4.320 0.000 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 1.962 34.544 32.500 0.137 0.000 1.090 10 K HN 0.013 nan 8.250 nan 0.000 0.450 11 V N 2.615 122.679 119.914 0.249 0.000 2.384 11 V HA 0.124 4.244 4.120 0.000 0.000 0.287 11 V C -0.850 175.370 176.094 0.210 0.000 1.020 11 V CA -0.659 61.750 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 0.295 4.935 4.640 0.000 0.000 0.225 12 D C -0.638 175.900 176.300 0.397 0.000 1.081 12 D CA -0.228 53.925 54.000 0.254 0.000 0.864 12 D CB 1.441 42.338 40.800 0.161 0.000 1.040 12 D HN 0.476 nan 8.370 nan 0.000 0.517 13 L N 5.833 127.285 121.223 0.382 0.000 2.257 13 L HA 0.401 4.741 4.340 0.000 0.000 0.290 13 L C -1.208 175.909 176.870 0.412 0.000 1.044 13 L CA -0.558 54.538 54.840 0.427 0.000 0.810 13 L CB 0.143 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 3.246 123.525 120.300 -0.035 0.000 2.665 14 Y HA 1.026 5.576 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 56.790 58.100 -0.593 0.000 1.096 14 Y CB 1.292 39.544 38.460 -0.348 0.000 1.301 14 Y HN 0.612 nan 8.280 nan 0.000 0.493 15 G N 0.424 108.490 108.800 -1.224 0.000 2.554 15 G HA2 0.639 4.599 3.960 0.000 0.000 0.306 15 G HA3 0.639 4.599 3.960 0.000 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 5.031 4.320 0.000 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 0.005 0.000 1.474 16 K HN 1.124 nan 8.250 nan 0.000 0.433 17 A N 1.480 124.339 122.820 0.065 0.000 2.679 17 A HA 0.407 4.727 4.320 0.000 0.000 0.288 17 A C -1.237 176.300 177.584 -0.077 0.000 1.160 17 A CA -0.552 51.499 52.037 0.023 0.000 0.763 17 A CB 0.646 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 2.155 121.892 119.914 -0.295 0.000 2.318 18 V HA 0.546 4.666 4.120 0.000 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 5.062 113.797 108.800 -0.107 0.000 2.360 19 G HA2 0.501 4.461 3.960 0.000 0.000 0.279 19 G HA3 0.501 4.461 3.960 0.000 0.000 0.279 19 G C -0.959 173.917 174.900 -0.040 0.000 1.189 19 G CA -0.025 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 1.996 123.224 121.223 0.008 0.000 2.393 20 L HA 0.817 5.157 4.340 0.000 0.000 0.260 20 L C -1.038 175.895 176.870 0.105 0.000 1.002 20 L CA -1.247 53.633 54.840 0.067 0.000 0.818 20 L CB 2.477 44.608 42.059 0.119 0.000 1.369 20 L HN 0.678 nan 8.230 nan 0.000 0.412 21 H N 1.891 120.994 119.070 0.055 0.000 3.026 21 H HA 0.567 5.123 4.556 0.000 0.000 0.352 21 H C -1.708 173.665 175.328 0.075 0.000 1.090 21 H CA -0.437 55.571 56.048 -0.068 0.000 1.268 21 H CB 1.092 30.744 29.762 -0.182 0.000 1.816 21 H HN 0.465 nan 8.280 nan 0.000 0.518 22 Y N 3.428 123.488 120.300 -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 -1.086 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 0.389 120.519 119.950 0.300 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 41.166 39.000 0.189 0.000 1.181 23 F HN 0.222 nan 8.300 nan 0.000 0.438 24 S N 1.453 117.290 115.700 0.228 0.000 2.556 24 S HA 0.419 4.889 4.470 0.000 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 0.990 121.437 120.400 0.078 0.000 2.382 25 K HA 0.531 4.851 4.320 0.000 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 2.547 26 G HA2 -0.410 3.550 3.960 0.000 0.000 0.271 26 G HA3 -0.410 3.550 3.960 0.000 0.000 0.271 26 G C 0.386 175.315 174.900 0.048 0.000 1.209 26 G CA 0.313 45.443 45.100 0.050 0.000 0.959 26 G HN 0.969 nan 8.290 nan 0.000 0.563 27 N N 2.357 121.076 118.700 0.032 0.000 2.398 27 N HA 0.263 5.003 4.740 0.000 0.000 0.188 27 N C 1.767 177.287 175.510 0.016 0.000 1.122 27 N CA 1.561 54.624 53.050 0.021 0.000 0.866 27 N CB -0.137 38.356 38.487 0.010 0.000 0.970 27 N HN 2.451 nan 8.380 nan 0.000 0.462 28 G N 1.027 109.841 108.800 0.024 0.000 2.203 28 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 28 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 28 G C 0.571 175.472 174.900 0.001 0.000 1.012 28 G CA 0.568 45.679 45.100 0.020 0.000 0.749 28 G HN 0.527 nan 8.290 nan 0.000 0.512 29 E N -0.858 119.340 120.200 -0.005 0.000 2.409 29 E HA -0.050 4.300 4.350 0.000 0.000 0.198 29 E C 1.890 178.476 176.600 -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 0.109 118.805 118.700 -0.007 0.000 2.203 30 N HA -0.026 4.714 4.740 0.000 0.000 0.207 30 N C -0.511 174.998 175.510 -0.002 0.000 1.130 30 N CA -0.166 52.882 53.050 -0.003 0.000 0.861 30 N CB 0.632 39.129 38.487 0.016 0.000 1.005 30 N HN -0.020 nan 8.380 nan 0.000 0.507 31 S N -1.481 114.213 115.700 -0.010 0.000 2.687 31 S HA 0.121 4.591 4.470 0.000 0.000 0.283 31 S C 1.047 175.628 174.600 -0.031 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 2.398 122.582 120.300 -0.195 0.000 2.049 32 Y HA 0.029 4.579 4.550 0.000 0.000 0.277 32 Y C 2.104 177.856 175.900 -0.246 0.000 1.143 32 Y CA 2.362 60.305 58.100 -0.262 0.000 1.115 32 Y CB -0.944 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 -1.206 107.437 108.800 -0.261 0.000 3.020 33 G HA2 0.431 4.391 3.960 0.000 0.000 0.217 33 G HA3 0.431 4.391 3.960 0.000 0.000 0.217 33 G C 0.380 175.354 174.900 0.124 0.000 1.144 33 G CA 0.394 45.386 45.100 -0.181 0.000 0.760 33 G HN 0.969 nan 8.290 nan 0.000 0.548 34 G N -0.369 108.474 108.800 0.072 0.000 2.566 34 G HA2 -0.071 3.889 3.960 0.000 0.000 0.599 34 G HA3 -0.071 3.889 3.960 0.000 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 0.234 118.974 118.700 0.066 0.000 2.264 35 N HA 0.685 5.425 4.740 0.000 0.000 0.288 35 N C 0.101 175.530 175.510 -0.136 0.000 1.094 35 N CA 0.922 53.984 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 -0.357 0.000 2.331 36 G HA2 -0.085 3.875 3.960 0.000 0.000 0.402 36 G HA3 -0.085 3.875 3.960 0.000 0.000 0.402 36 G C -1.614 172.705 174.900 -0.968 0.000 1.275 36 G CA -0.795 43.970 45.100 -0.559 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 0.000 0.000 0.247 37 D C 1.215 177.309 176.300 -0.343 0.000 1.128 37 D CA -0.056 53.705 54.000 -0.399 0.000 0.884 37 D CB 0.544 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 2.236 121.664 119.600 -0.286 0.000 2.511 38 M HA 0.088 4.568 4.480 0.000 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 -0.294 31.933 32.600 -0.621 0.000 1.501 38 M HN 0.236 nan 8.290 nan 0.000 0.538 39 T N 2.848 117.410 114.554 0.013 0.000 2.933 39 T HA 0.149 4.499 4.350 0.000 0.000 0.306 39 T C -0.366 174.435 174.700 0.168 0.000 1.045 39 T CA 0.874 63.008 62.100 0.057 0.000 1.143 39 T CB -0.060 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 -0.319 119.988 120.300 0.012 0.000 2.744 40 Y HA 0.785 5.335 4.550 0.000 0.000 0.330 40 Y C -0.847 175.096 175.900 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 1.140 124.123 122.820 0.272 0.000 2.564 41 A HA 0.984 5.304 4.320 0.000 0.000 0.288 41 A C -1.411 176.371 177.584 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 0.000 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 5.115 4.340 0.000 0.000 0.258 43 L C -0.801 175.844 176.870 -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 2.081 110.576 108.800 -0.508 0.000 2.488 44 G HA2 0.647 4.607 3.960 0.000 0.000 0.301 44 G HA3 0.647 4.607 3.960 0.000 0.000 0.301 44 G C -2.079 172.768 174.900 -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 -0.792 119.302 119.950 0.240 0.000 2.654 45 F HA 0.772 5.299 4.527 0.000 0.000 0.314 45 F C -1.095 174.914 175.800 0.349 0.000 1.116 45 F CA -1.657 56.565 58.000 0.370 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 2.409 123.142 120.400 0.556 0.000 2.376 46 K HA 0.843 5.163 4.320 0.000 0.000 0.257 46 K C -0.508 176.312 176.600 0.367 0.000 0.939 46 K CA -1.034 55.472 56.287 0.366 0.000 0.809 46 K CB 2.355 34.971 32.500 0.193 0.000 1.121 46 K HN 1.021 nan 8.250 nan 0.000 0.425 47 G N 1.424 110.446 108.800 0.370 0.000 2.432 47 G HA2 0.475 4.435 3.960 0.000 0.000 0.331 47 G HA3 0.475 4.435 3.960 0.000 0.000 0.331 47 G C -1.454 173.605 174.900 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 -0.284 120.045 120.200 0.216 0.000 2.287 48 E HA 0.474 4.824 4.350 0.000 0.000 0.274 48 E C -1.550 175.152 176.600 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 3.111 117.768 114.554 0.172 0.000 2.876 49 T HA 0.332 4.682 4.350 0.000 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 4.176 124.041 119.800 0.107 0.000 2.390 50 Q HA 0.394 4.734 4.340 0.000 0.000 0.249 50 Q C 1.093 177.151 176.000 0.097 0.000 0.996 50 Q CA -0.271 55.590 55.803 0.097 0.000 0.899 50 Q CB 1.026 29.807 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 0.000 0.000 0.248 51 I C 0.710 176.884 176.117 0.095 0.000 1.117 51 I CA 1.006 62.370 61.300 0.107 0.000 1.404 51 I CB -0.210 37.865 38.000 0.125 0.000 1.071 51 I HN 0.716 nan 8.210 nan 0.000 0.419 52 N N -2.427 116.332 118.700 0.098 0.000 3.593 52 N HA 0.049 4.789 4.740 0.000 0.000 0.357 52 N C -0.117 175.434 175.510 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 0.000 0.000 0.221 53 S C -0.532 174.059 174.600 -0.014 0.000 0.952 53 S CA -0.032 58.182 58.200 0.023 0.000 0.930 53 S CB -0.584 62.626 63.200 0.015 0.000 0.780 53 S HN 0.476 nan 8.310 nan 0.000 0.498 54 D N -0.402 119.994 120.400 -0.007 0.000 2.097 54 D HA 0.116 4.756 4.640 0.000 0.000 0.325 54 D C -0.255 176.029 176.300 -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 2.137 123.484 121.223 0.205 0.000 2.292 55 L HA 0.400 4.740 4.340 0.000 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 3.769 118.448 114.554 0.208 0.000 2.921 56 T HA 0.673 5.023 4.350 0.000 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 70.499 68.868 0.113 0.000 1.023 56 T HN 0.794 nan 8.240 nan 0.000 0.447 57 G N 1.986 110.962 108.800 0.293 0.000 2.389 57 G HA2 0.693 4.653 3.960 0.000 0.000 0.328 57 G HA3 0.693 4.653 3.960 0.000 0.000 0.328 57 G C -1.486 173.682 174.900 0.447 0.000 1.133 57 G CA -0.618 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 -1.138 119.264 120.300 0.170 0.000 2.581 58 Y HA 0.811 5.361 4.550 0.000 0.000 0.337 58 Y C -0.133 175.897 175.900 0.217 0.000 1.108 58 Y CA -1.989 56.221 58.100 0.184 0.000 1.033 58 Y CB 1.184 39.755 38.460 0.184 0.000 1.318 58 Y HN 0.909 nan 8.280 nan 0.000 0.459 59 G N 1.079 110.010 108.800 0.218 0.000 2.696 59 G HA2 0.576 4.536 3.960 0.000 0.000 0.295 59 G HA3 0.576 4.536 3.960 0.000 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 0.543 4.883 4.340 0.000 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 -0.460 0.000 0.836 60 Q CB 2.984 31.405 28.738 -0.529 0.000 1.414 60 Q HN 0.656 nan 8.270 nan 0.000 0.397 61 W N 3.270 124.053 121.300 -0.861 0.000 3.211 61 W HA 0.509 5.169 4.660 0.000 0.000 0.335 61 W C -1.889 174.351 176.519 -0.465 0.000 1.113 61 W CA -0.223 56.702 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 -0.983 0.000 2.272 62 E HA 0.389 4.739 4.350 0.000 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 -1.088 0.000 2.457 63 Y HA 0.348 4.898 4.550 0.000 0.000 0.343 63 Y C -1.133 174.477 175.900 -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 -0.962 0.000 1.246 63 Y HN 0.617 nan 8.280 nan 0.000 0.449 64 N N 4.275 122.567 118.700 -0.680 0.000 2.426 64 N HA 0.400 5.140 4.740 0.000 0.000 0.275 64 N C -1.982 173.349 175.510 -0.297 0.000 1.019 64 N CA -0.217 52.634 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 1.989 122.011 119.950 0.120 0.000 2.402 65 F HA 0.315 4.842 4.527 0.000 0.000 0.355 65 F C 0.304 176.178 175.800 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 40.673 39.000 0.201 0.000 1.160 65 F HN 0.270 nan 8.300 nan 0.000 0.451 66 Q N 1.846 121.772 119.800 0.210 0.000 2.314 66 Q HA 0.253 4.593 4.340 0.000 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 30.426 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 -0.103 3.857 3.960 0.000 0.000 0.223 67 G HA3 -0.103 3.857 3.960 0.000 0.000 0.223 67 G C 0.597 175.522 174.900 0.041 0.000 1.123 67 G CA -0.174 44.976 45.100 0.084 0.000 0.765 67 G HN 0.595 nan 8.290 nan 0.000 0.546 68 N N 0.925 119.638 118.700 0.022 0.000 2.362 68 N HA 0.067 4.807 4.740 0.000 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 0.000 0.000 0.280 69 N C -0.047 175.466 175.510 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 -0.928 114.773 115.700 0.002 0.000 2.707 70 S HA 0.281 4.751 4.470 0.000 0.000 0.276 70 S C 0.427 175.033 174.600 0.010 0.000 1.179 70 S CA -0.498 57.704 58.200 0.004 0.000 0.992 70 S CB 0.952 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 0.243 120.448 120.200 0.009 0.000 2.403 71 E HA 0.188 4.538 4.350 0.000 0.000 0.187 71 E C 1.070 177.676 176.600 0.009 0.000 1.073 71 E CA -0.103 56.304 56.400 0.012 0.000 0.888 71 E CB -0.146 29.559 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 0.000 0.000 0.182 72 G HA3 0.224 4.184 3.960 0.000 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 0.158 122.978 122.820 0.001 0.000 1.969 73 A HA -0.003 4.317 4.320 0.000 0.000 0.218 73 A C 1.869 179.452 177.584 -0.001 0.000 1.169 73 A CA 2.127 54.163 52.037 -0.000 0.000 0.635 73 A CB -0.485 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 0.185 120.583 120.400 -0.003 0.000 2.363 74 D HA 0.123 4.763 4.640 0.000 0.000 0.226 74 D C 1.615 177.917 176.300 0.002 0.000 1.020 74 D CA 0.841 54.837 54.000 -0.007 0.000 0.892 74 D CB -0.427 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 1.511 124.338 122.820 0.013 0.000 1.923 75 A HA -0.312 4.008 4.320 0.000 0.000 0.222 75 A C 2.167 179.776 177.584 0.042 0.000 1.258 75 A CA 1.968 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 -0.214 119.606 119.800 0.034 0.000 2.451 76 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 76 Q C 0.153 176.154 176.000 0.001 0.000 0.947 76 Q CA 0.568 56.393 55.803 0.036 0.000 0.937 76 Q CB -0.792 27.965 28.738 0.031 0.000 1.025 76 Q HN 0.594 nan 8.270 nan 0.000 0.511 77 T N 1.378 115.925 114.554 -0.012 0.000 2.708 77 T HA 0.223 4.573 4.350 0.000 0.000 0.271 77 T C 1.164 175.829 174.700 -0.057 0.000 0.985 77 T CA 1.067 63.144 62.100 -0.039 0.000 1.229 77 T CB 0.014 68.858 68.868 -0.040 0.000 0.934 77 T HN 0.587 nan 8.240 nan 0.000 0.522 78 G N 4.022 112.769 108.800 -0.088 0.000 2.278 78 G HA2 -0.226 3.734 3.960 0.000 0.000 0.210 78 G HA3 -0.226 3.734 3.960 0.000 0.000 0.210 78 G C 0.126 174.918 174.900 -0.181 0.000 1.000 78 G CA -0.780 44.242 45.100 -0.129 0.000 0.635 78 G HN 0.608 nan 8.290 nan 0.000 0.495 79 N N 2.017 120.629 118.700 -0.147 0.000 2.492 79 N HA 0.520 5.260 4.740 0.000 0.000 0.262 79 N C 0.273 175.524 175.510 -0.431 0.000 1.202 79 N CA 0.892 53.786 53.050 -0.260 0.000 0.926 79 N CB 0.858 39.325 38.487 -0.033 0.000 1.078 79 N HN 0.916 nan 8.380 nan 0.000 0.454 80 K N -1.454 118.421 120.400 -0.875 0.000 2.607 80 K HA 0.445 4.765 4.320 0.000 0.000 0.287 80 K C -1.390 174.506 176.600 -1.173 0.000 0.996 80 K CA -0.936 54.893 56.287 -0.763 0.000 0.876 80 K CB 0.647 32.866 32.500 -0.468 0.000 1.496 80 K HN 0.136 nan 8.250 nan 0.000 0.415 81 T N 1.572 115.749 114.554 -0.629 0.000 2.744 81 T HA 0.271 4.621 4.350 0.000 0.000 0.291 81 T C 0.646 175.103 174.700 -0.405 0.000 0.957 81 T CA -0.599 61.238 62.100 -0.439 0.000 1.002 81 T CB 1.104 69.944 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 4.697 4.340 0.000 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 0.258 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 -1.074 119.980 121.223 -0.281 0.000 2.466 83 L HA 0.629 4.969 4.340 0.000 0.000 0.258 83 L C -1.672 175.068 176.870 -0.218 0.000 0.973 83 L CA -1.029 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 0.000 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 0.375 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 -0.414 119.517 119.950 -0.032 0.000 2.923 85 F HA 0.982 5.509 4.527 0.000 0.000 0.323 85 F C -0.269 175.487 175.800 -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 -0.242 122.738 122.820 0.265 0.000 2.604 86 A HA 0.932 5.252 4.320 0.000 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 0.000 0.000 0.306 87 G HA3 0.624 4.584 3.960 0.000 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 0.605 122.093 121.223 0.442 0.000 2.438 88 L HA 0.499 4.839 4.340 0.000 0.000 0.270 88 L C -0.349 176.849 176.870 0.547 0.000 0.972 88 L CA -0.928 54.219 54.840 0.511 0.000 0.831 88 L CB 2.486 44.740 42.059 0.325 0.000 1.273 88 L HN 0.785 nan 8.230 nan 0.000 0.405 89 K N 2.277 122.917 120.400 0.401 0.000 2.182 89 K HA 0.569 4.889 4.320 0.000 0.000 0.262 89 K C -1.699 175.052 176.600 0.253 0.000 0.957 89 K CA -0.678 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 2.966 123.317 120.300 0.085 0.000 2.331 90 Y HA 0.395 4.945 4.550 0.000 0.000 0.326 90 Y C 0.415 176.352 175.900 0.061 0.000 1.020 90 Y CA 0.360 58.508 58.100 0.080 0.000 1.136 90 Y CB 1.355 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 0.000 0.000 0.351 91 A C 1.157 178.636 177.584 -0.175 0.000 1.659 91 A CA 2.564 54.324 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 -1.521 118.830 120.400 -0.082 0.000 2.500 92 D HA 0.310 4.950 4.640 0.000 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 0.919 120.947 119.914 0.191 0.000 2.332 93 V HA 0.039 4.159 4.120 0.000 0.000 0.248 93 V C 1.493 177.684 176.094 0.162 0.000 1.055 93 V CA 1.699 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 -0.501 108.349 108.800 0.084 0.000 2.343 94 G HA2 0.160 4.120 3.960 0.000 0.000 0.465 94 G HA3 0.160 4.120 3.960 0.000 0.000 0.465 94 G C -0.483 174.437 174.900 0.034 0.000 1.282 94 G CA -0.270 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 -1.255 114.398 115.700 -0.080 0.000 2.638 95 S HA 0.879 5.349 4.470 0.000 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 2.275 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 0.249 0.000 2.607 96 F HA 0.556 5.083 4.527 0.000 0.000 0.322 96 F C -1.931 173.990 175.800 0.202 0.000 1.176 96 F CA -0.499 57.644 58.000 0.239 0.000 0.977 96 F CB 1.351 40.498 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 5.158 4.640 0.000 0.000 0.250 97 D C -1.945 174.008 176.300 -0.578 0.000 1.135 97 D CA -0.699 53.006 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 -0.255 119.832 120.300 -0.356 0.000 2.519 98 Y HA 0.603 5.153 4.550 0.000 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 0.000 0.000 0.249 99 G HA3 0.054 4.014 3.960 0.000 0.000 0.249 99 G C -1.743 172.985 174.900 -0.286 0.000 1.327 99 G CA -1.021 43.760 45.100 -0.531 0.000 0.979 99 G HN 0.754 nan 8.290 nan 0.000 0.471 100 R N 1.011 121.459 120.500 -0.087 0.000 2.242 100 R HA 0.538 4.878 4.340 0.000 0.000 0.334 100 R C -0.497 175.861 176.300 0.097 0.000 1.071 100 R CA -0.156 55.908 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 0.592 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 4.926 4.740 0.000 0.000 0.253 101 N C -1.668 173.825 175.510 -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 39.068 38.487 -0.157 0.000 1.470 101 N HN 0.264 nan 8.380 nan 0.000 0.517 102 Y N 0.176 120.463 120.300 -0.021 0.000 2.480 102 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 102 Y C 1.620 177.553 175.900 0.055 0.000 1.220 102 Y CA 0.716 58.811 58.100 -0.007 0.000 1.430 102 Y CB 0.357 38.851 38.460 0.057 0.000 1.311 102 Y HN 0.481 nan 8.280 nan 0.000 0.575 103 G N 0.753 109.700 108.800 0.246 0.000 2.539 103 G HA2 0.336 4.296 3.960 0.000 0.000 0.258 103 G HA3 0.336 4.296 3.960 0.000 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 0.292 120.366 119.914 0.267 0.000 2.407 104 V HA -0.157 3.963 4.120 0.000 0.000 0.248 104 V C 2.575 178.764 176.094 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 0.381 nan 8.190 nan 0.000 0.455 105 V N -0.262 119.769 119.914 0.194 0.000 2.982 105 V HA -0.224 3.896 4.120 0.000 0.000 0.265 105 V C 2.359 178.568 176.094 0.192 0.000 1.122 105 V CA 2.244 64.648 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 -0.162 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 1.240 59.407 58.100 0.112 0.000 1.202 106 Y CB -0.385 38.197 38.460 0.202 0.000 0.990 106 Y HN 0.353 nan 8.280 nan 0.000 0.537 107 D N 0.242 120.591 120.400 -0.085 0.000 2.149 107 D HA -0.267 4.373 4.640 0.000 0.000 0.194 107 D C 2.213 178.340 176.300 -0.289 0.000 1.001 107 D CA 1.735 55.626 54.000 -0.183 0.000 0.849 107 D CB -0.514 40.253 40.800 -0.055 0.000 0.939 107 D HN 0.491 nan 8.370 nan 0.000 0.449 108 A N 0.551 123.232 122.820 -0.233 0.000 1.843 108 A HA -0.026 4.294 4.320 0.000 0.000 0.213 108 A C 2.396 179.801 177.584 -0.299 0.000 1.202 108 A CA 0.575 52.419 52.037 -0.323 0.000 0.607 108 A CB -0.795 18.128 19.000 -0.128 0.000 0.847 108 A HN 0.198 nan 8.150 nan 0.000 0.445 109 L N 0.019 121.143 121.223 -0.165 0.000 2.349 109 L HA -0.140 4.200 4.340 0.000 0.000 0.220 109 L C 2.640 179.415 176.870 -0.157 0.000 1.130 109 L CA 0.683 55.480 54.840 -0.072 0.000 0.791 109 L CB -0.848 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 -0.575 107.926 108.800 -0.497 0.000 2.440 110 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 110 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 110 G C 1.271 176.195 174.900 0.040 0.000 1.154 110 G CA 0.527 45.336 45.100 -0.485 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 0.000 0.000 0.282 111 Y C 3.241 179.229 175.900 0.146 0.000 1.179 111 Y CA 1.469 59.613 58.100 0.072 0.000 1.161 111 Y CB -1.168 37.328 38.460 0.060 0.000 0.970 111 Y HN 0.377 nan 8.280 nan 0.000 0.511 112 T N -3.457 111.247 114.554 0.251 0.000 3.086 112 T HA 0.037 4.387 4.350 0.000 0.000 0.250 112 T C 0.652 175.424 174.700 0.120 0.000 1.074 112 T CA 0.347 62.559 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 1.347 121.810 120.400 0.105 0.000 2.845 113 D HA 0.189 4.829 4.640 0.000 0.000 0.235 113 D C 0.564 176.875 176.300 0.018 0.000 1.158 113 D CA -0.229 53.830 54.000 0.098 0.000 0.990 113 D CB -0.108 40.813 40.800 0.202 0.000 1.094 113 D HN 0.227 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 0.000 0.000 0.335 114 M C 0.227 176.464 176.300 -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 1.456 122.654 121.223 -0.042 0.000 2.482 115 L HA 0.053 4.393 4.340 0.000 0.000 0.273 115 L C -0.919 175.857 176.870 -0.156 0.000 1.228 115 L CA -0.655 54.159 54.840 -0.043 0.000 0.827 115 L CB -0.326 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 -2.985 116.891 120.200 -0.541 0.000 3.952 117 E HA 0.145 4.495 4.350 0.000 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 -0.542 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 1.158 121.107 119.950 -0.001 0.000 2.023 118 F HA 0.540 5.067 4.527 0.000 0.000 0.234 118 F C 1.694 177.541 175.800 0.078 0.000 0.954 118 F CA 0.792 58.830 58.000 0.063 0.000 1.180 118 F CB -0.708 38.322 39.000 0.049 0.000 1.932 118 F HN 0.340 nan 8.300 nan 0.000 0.556 119 G N -1.219 107.819 108.800 0.397 0.000 2.760 119 G HA2 0.351 4.311 3.960 0.000 0.000 0.246 119 G HA3 0.351 4.311 3.960 0.000 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 -1.109 107.762 108.800 0.118 0.000 2.175 120 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 120 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 120 G C 0.913 175.802 174.900 -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 0.193 120.591 120.400 -0.003 0.000 2.248 121 D HA -0.189 4.451 4.640 0.000 0.000 0.189 121 D C 2.659 178.715 176.300 -0.407 0.000 1.011 121 D CA 2.587 56.515 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 0.000 0.000 0.257 122 T C 0.991 175.561 174.700 -0.217 0.000 1.147 122 T CA 0.374 62.328 62.100 -0.242 0.000 1.064 122 T CB 0.103 68.944 68.868 -0.046 0.000 0.949 122 T HN 0.171 nan 8.240 nan 0.000 0.526 123 A N 1.219 123.898 122.820 -0.235 0.000 3.215 123 A HA 0.544 4.864 4.320 0.000 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 -0.921 18.124 19.000 0.075 0.000 1.160 123 A HN 0.514 nan 8.150 nan 0.000 0.620 124 Y N 1.133 121.426 120.300 -0.011 0.000 2.610 124 Y HA 0.193 4.743 4.550 0.000 0.000 0.332 124 Y C 1.413 177.255 175.900 -0.097 0.000 1.201 124 Y CA 0.531 58.602 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 1.716 117.413 115.700 -0.005 0.000 2.580 125 S HA 0.139 4.609 4.470 0.000 0.000 0.274 125 S C -0.084 174.454 174.600 -0.103 0.000 1.329 125 S CA -0.597 57.532 58.200 -0.118 0.000 1.036 125 S CB 0.747 63.841 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 4.490 4.640 0.000 0.000 0.232 126 D C -0.659 175.509 176.300 -0.219 0.000 1.137 126 D CA 1.199 55.081 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 0.000 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 -0.131 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 -0.829 118.952 119.950 -0.283 0.000 2.183 128 F HA -0.381 4.146 4.527 0.000 0.000 0.318 128 F C 1.064 176.553 175.800 -0.518 0.000 1.131 128 F CA 0.909 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 4.772 4.527 0.000 0.000 0.302 129 F C 1.737 177.609 175.800 0.120 0.000 1.111 129 F CA 0.621 58.685 58.000 0.107 0.000 1.359 129 F CB -0.474 38.565 39.000 0.065 0.000 1.097 129 F HN 0.228 nan 8.300 nan 0.000 0.577 130 V N -2.810 117.257 119.914 0.255 0.000 3.406 130 V HA 0.550 4.670 4.120 0.000 0.000 0.263 130 V C 0.928 177.132 176.094 0.183 0.000 1.172 130 V CA 0.923 63.366 62.300 0.239 0.000 1.140 130 V CB -0.627 31.320 31.823 0.207 0.000 0.784 130 V HN 0.157 nan 8.190 nan 0.000 0.467 131 G N -0.283 108.552 108.800 0.059 0.000 3.058 131 G HA2 0.493 4.453 3.960 0.000 0.000 0.282 131 G HA3 0.493 4.453 3.960 0.000 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 0.000 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 0.352 120.120 119.914 -0.243 0.000 3.188 133 V HA 0.497 4.617 4.120 0.000 0.000 0.305 133 V C 0.213 176.199 176.094 -0.179 0.000 1.232 133 V CA -1.120 61.059 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 -0.176 108.518 108.800 -0.176 0.000 2.412 134 G HA2 0.544 4.504 3.960 0.000 0.000 0.318 134 G HA3 0.544 4.504 3.960 0.000 0.000 0.318 134 G C 0.736 175.546 174.900 -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 -0.825 107.850 108.800 -0.208 0.000 2.395 135 G HA2 0.062 4.022 3.960 0.000 0.000 0.300 135 G HA3 0.062 4.022 3.960 0.000 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 -2.152 117.705 119.914 -0.094 0.000 2.435 136 V HA 0.905 5.025 4.120 0.000 0.000 0.290 136 V C 0.492 176.677 176.094 0.152 0.000 1.030 136 V CA -0.887 61.452 62.300 0.065 0.000 0.881 136 V CB 1.676 33.518 31.823 0.031 0.000 0.983 136 V HN 1.484 nan 8.190 nan 0.000 0.445 137 A N 3.633 126.653 122.820 0.333 0.000 2.274 137 A HA 0.799 5.119 4.320 0.000 0.000 0.309 137 A C 0.304 177.991 177.584 0.172 0.000 1.226 137 A CA -0.375 51.839 52.037 0.296 0.000 0.853 137 A CB 0.502 19.791 19.000 0.482 0.000 1.146 137 A HN 0.986 nan 8.150 nan 0.000 0.518 138 T N 1.678 116.198 114.554 -0.058 0.000 2.861 138 T HA 0.503 4.853 4.350 0.000 0.000 0.287 138 T C -1.249 173.520 174.700 0.116 0.000 1.003 138 T CA -0.177 61.945 62.100 0.037 0.000 0.977 138 T CB 1.040 69.876 68.868 -0.053 0.000 0.996 138 T HN 0.537 nan 8.240 nan 0.000 0.448 139 Y N 2.766 123.130 120.300 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 4.201 124.264 120.500 -0.729 0.000 2.778 140 R HA 0.450 4.790 4.340 0.000 0.000 0.277 140 R C -1.282 174.338 176.300 -1.133 0.000 0.977 140 R CA -1.219 54.423 56.100 -0.764 0.000 0.950 140 R CB 1.866 31.938 30.300 -0.380 0.000 1.165 140 R HN 0.656 nan 8.270 nan 0.000 0.474 141 N N 0.260 118.310 118.700 -1.082 0.000 2.310 141 N HA 0.236 4.977 4.740 0.000 0.000 0.292 141 N C -1.620 173.565 175.510 -0.542 0.000 1.049 141 N CA -0.258 52.206 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 4.828 4.470 0.000 0.000 0.298 142 S C 0.008 174.594 174.600 -0.023 0.000 1.119 142 S CA -0.581 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 1.617 120.369 118.700 0.086 0.000 2.716 143 N HA -0.220 4.520 4.740 0.000 0.000 0.250 143 N C -0.196 175.500 175.510 0.309 0.000 1.033 143 N CA 0.551 53.714 53.050 0.189 0.000 0.727 143 N CB -1.447 37.120 38.487 0.133 0.000 0.950 143 N HN 0.819 nan 8.380 nan 0.000 0.541 144 F N 0.008 120.050 119.950 0.154 0.000 2.694 144 F HA -0.333 4.194 4.527 0.000 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 37.455 39.000 0.303 0.000 0.776 144 F HN 0.285 nan 8.300 nan 0.000 0.850 145 F N -0.079 119.867 119.950 -0.006 0.000 3.074 145 F HA -0.177 4.350 4.527 0.000 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 -0.813 108.104 108.800 0.196 0.000 2.184 146 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 146 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 146 G C 0.966 175.987 174.900 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 0.181 4.521 4.340 0.000 0.000 0.205 147 L C 0.950 177.975 176.870 0.259 0.000 1.079 147 L CA 1.075 56.088 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 0.013 120.116 119.914 0.314 0.000 2.376 148 V HA 0.242 4.362 4.120 0.000 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 1.480 33.435 31.823 0.220 0.000 1.001 148 V HN 0.037 nan 8.190 nan 0.000 0.428 149 D N 3.833 124.373 120.400 0.233 0.000 2.458 149 D HA 0.352 4.992 4.640 0.000 0.000 0.243 149 D C 1.304 177.724 176.300 0.200 0.000 1.146 149 D CA 1.789 55.898 54.000 0.183 0.000 0.877 149 D CB 1.509 42.393 40.800 0.141 0.000 1.176 149 D HN 1.003 nan 8.370 nan 0.000 0.461 150 G N 1.870 110.724 108.800 0.092 0.000 2.225 150 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 150 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 150 G C 0.260 175.236 174.900 0.127 0.000 0.988 150 G CA 0.047 45.109 45.100 -0.064 0.000 0.625 150 G HN 0.478 nan 8.290 nan 0.000 0.527 151 L N 2.204 123.651 121.223 0.375 0.000 2.261 151 L HA 0.643 4.983 4.340 0.000 0.000 0.289 151 L C -0.408 176.660 176.870 0.329 0.000 1.059 151 L CA -0.707 54.398 54.840 0.443 0.000 0.816 151 L CB 0.575 42.856 42.059 0.371 0.000 1.191 151 L HN 0.221 nan 8.230 nan 0.000 0.431 152 N N 5.089 123.960 118.700 0.286 0.000 2.240 152 N HA 0.606 5.346 4.740 0.000 0.000 0.302 152 N C -1.248 174.448 175.510 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 -0.850 119.114 119.950 0.023 0.000 2.662 153 F HA 0.915 5.442 4.527 0.000 0.000 0.312 153 F C -1.552 174.235 175.800 -0.022 0.000 1.113 153 F CA -1.119 56.903 58.000 0.037 0.000 0.951 153 F CB 1.247 40.309 39.000 0.103 0.000 1.344 153 F HN 0.520 nan 8.300 nan 0.000 0.462 154 A N 1.239 124.092 122.820 0.054 0.000 2.589 154 A HA 0.717 5.037 4.320 0.000 0.000 0.296 154 A C -2.272 175.409 177.584 0.163 0.000 1.062 154 A CA -0.488 51.509 52.037 -0.066 0.000 0.686 154 A CB 1.592 20.544 19.000 -0.080 0.000 1.282 154 A HN 1.933 nan 8.150 nan 0.000 0.404 155 V N 1.814 121.865 119.914 0.228 0.000 2.483 155 V HA 0.683 4.803 4.120 0.000 0.000 0.297 155 V C -0.565 175.679 176.094 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 33.446 31.823 0.327 0.000 0.995 155 V HN 1.047 nan 8.190 nan 0.000 0.424 156 Q N 4.579 124.494 119.800 0.193 0.000 2.306 156 Q HA 0.480 4.820 4.340 0.000 0.000 0.265 156 Q C -2.061 174.126 176.000 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 31.087 28.738 0.192 0.000 1.327 156 Q HN 0.853 nan 8.270 nan 0.000 0.449 157 Y N 4.030 124.474 120.300 0.240 0.000 2.338 157 Y HA 0.383 4.933 4.550 0.000 0.000 0.328 157 Y C -1.679 174.385 175.900 0.273 0.000 0.965 157 Y CA -1.100 57.151 58.100 0.252 0.000 1.208 157 Y CB 1.012 39.601 38.460 0.215 0.000 1.132 157 Y HN 0.601 nan 8.280 nan 0.000 0.469 158 L N 6.756 127.830 121.223 -0.247 0.000 2.265 158 L HA 0.701 5.041 4.340 0.000 0.000 0.288 158 L C 0.272 176.874 176.870 -0.447 0.000 1.058 158 L CA 0.012 54.725 54.840 -0.210 0.000 0.809 158 L CB 0.649 42.609 42.059 -0.163 0.000 1.179 158 L HN 0.785 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 0.000 0.000 0.269 159 G HA3 0.186 4.146 3.960 0.000 0.000 0.269 159 G C -0.666 174.191 174.900 -0.073 0.000 1.195 159 G CA -0.711 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 1.035 121.420 120.400 -0.025 0.000 2.401 160 K HA 0.040 4.360 4.320 0.000 0.000 0.278 160 K C -0.790 175.785 176.600 -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 4.297 122.946 118.700 -0.085 0.000 2.617 161 N HA 0.104 4.844 4.740 0.000 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 2.215 122.383 120.200 -0.053 0.000 1.924 162 E HA 0.188 4.538 4.350 0.000 0.000 0.261 162 E C 0.069 176.643 176.600 -0.044 0.000 1.088 162 E CA -0.165 56.208 56.400 -0.044 0.000 0.909 162 E CB 1.099 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 1.095 121.560 120.500 -0.058 0.000 2.541 163 R HA 0.190 4.530 4.340 0.000 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 0.271 nan 8.270 nan 0.000 0.579 164 D N 0.484 120.858 120.400 -0.044 0.000 2.221 164 D HA -0.075 4.565 4.640 0.000 0.000 0.204 164 D C 0.128 176.403 176.300 -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 -0.427 114.097 114.554 -0.049 0.000 2.918 165 T HA 0.516 4.866 4.350 0.000 0.000 0.286 165 T C 1.124 175.803 174.700 -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 71.100 68.868 -0.066 0.000 1.046 165 T HN -0.088 nan 8.240 nan 0.000 0.479 166 A N 2.016 124.824 122.820 -0.019 0.000 1.897 166 A HA -0.027 4.293 4.320 0.000 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 0.056 120.559 120.500 0.006 0.000 2.096 167 R HA -0.116 4.224 4.340 0.000 0.000 0.240 167 R C 1.792 178.076 176.300 -0.027 0.000 1.139 167 R CA 1.889 57.993 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 0.437 120.889 120.500 -0.080 0.000 2.299 168 R HA 0.219 4.559 4.340 0.000 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 30.022 30.300 -0.117 0.000 0.932 168 R HN 0.122 nan 8.270 nan 0.000 0.477 169 S N 2.003 117.612 115.700 -0.152 0.000 2.632 169 S HA 0.320 4.790 4.470 0.000 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 64.168 63.200 -0.093 0.000 0.953 169 S HN 0.424 nan 8.310 nan 0.000 0.547 170 N N -0.234 118.266 118.700 -0.332 0.000 2.815 170 N HA 0.281 5.021 4.740 0.000 0.000 0.253 170 N C -0.494 174.918 175.510 -0.164 0.000 1.202 170 N CA -0.865 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 4.378 3.960 0.000 0.000 0.280 171 G HA3 0.418 4.378 3.960 0.000 0.000 0.280 171 G C -0.708 174.188 174.900 -0.007 0.000 1.386 171 G CA -0.386 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 -1.331 119.069 120.400 -0.001 0.000 2.312 172 D HA 0.580 5.220 4.640 0.000 0.000 0.248 172 D C 0.464 176.749 176.300 -0.025 0.000 1.086 172 D CA 0.149 54.111 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 -1.220 107.523 108.800 -0.095 0.000 2.548 173 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 173 G HA3 0.552 4.512 3.960 0.000 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 5.105 4.120 0.000 0.000 0.311 174 V C 0.487 176.432 176.094 -0.249 0.000 1.120 174 V CA 0.121 62.519 62.300 0.164 0.000 0.980 174 V CB 1.801 33.753 31.823 0.214 0.000 1.033 174 V HN 1.662 nan 8.190 nan 0.000 0.429 175 G N 0.241 108.832 108.800 -0.348 0.000 2.684 175 G HA2 0.852 4.812 3.960 0.000 0.000 0.290 175 G HA3 0.852 4.812 3.960 0.000 0.000 0.290 175 G C -0.787 174.032 174.900 -0.135 0.000 1.425 175 G CA -0.162 44.609 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 0.000 0.000 0.292 176 G HA3 0.765 4.725 3.960 0.000 0.000 0.292 176 G C -0.705 174.254 174.900 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 0.000 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 1.714 122.365 120.570 0.135 0.000 2.586 178 I HA 0.460 4.630 4.170 0.000 0.000 0.288 178 I C -1.007 175.192 176.117 0.137 0.000 1.147 178 I CA -0.253 61.145 61.300 0.163 0.000 1.047 178 I CB 2.402 40.473 38.000 0.118 0.000 1.244 178 I HN 0.942 nan 8.210 nan 0.000 0.429 179 S N 5.028 120.832 115.700 0.173 0.000 2.541 179 S HA 0.651 5.121 4.470 0.000 0.000 0.280 179 S C -1.455 173.302 174.600 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 1.615 121.992 120.300 0.128 0.000 2.326 180 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 180 Y C -0.715 175.287 175.900 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 5.886 125.862 120.200 -0.373 0.000 2.179 181 E HA 0.281 4.631 4.350 0.000 0.000 0.275 181 E C -1.914 174.468 176.600 -0.363 0.000 0.945 181 E CA -0.882 55.385 56.400 -0.221 0.000 0.792 181 E CB 2.874 32.505 29.700 -0.116 0.000 1.125 181 E HN 0.677 nan 8.360 nan 0.000 0.397 182 Y N 1.959 122.124 120.300 -0.225 0.000 2.424 182 Y HA 0.062 4.612 4.550 0.000 0.000 0.323 182 Y C 0.676 176.660 175.900 0.140 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 3.513 123.492 120.200 -0.368 0.000 4.052 183 E HA -0.272 4.078 4.350 0.000 0.000 0.197 183 E C 0.378 176.973 176.600 -0.008 0.000 1.231 183 E CA 2.449 58.761 56.400 -0.147 0.000 2.254 183 E CB -1.668 28.131 29.700 0.165 0.000 1.844 183 E HN 1.397 nan 8.360 nan 0.000 0.340 184 G N 0.007 108.873 108.800 0.110 0.000 5.371 184 G HA2 0.401 4.361 3.960 0.000 0.000 0.208 184 G HA3 0.401 4.361 3.960 0.000 0.000 0.208 184 G C -0.601 174.108 174.900 -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 0.594 120.582 119.950 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 -0.759 57.303 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 2.302 111.244 108.800 0.236 0.000 2.731 186 G HA2 0.611 4.571 3.960 0.000 0.000 0.298 186 G HA3 0.611 4.571 3.960 0.000 0.000 0.298 186 G C -2.291 172.840 174.900 0.385 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 2.210 122.997 120.570 0.362 0.000 2.569 187 I HA 0.685 4.855 4.170 0.000 0.000 0.290 187 I C -0.949 175.291 176.117 0.205 0.000 1.088 187 I CA -0.858 60.617 61.300 0.292 0.000 1.047 187 I CB 1.714 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 4.190 124.146 119.914 0.071 0.000 2.925 188 V HA 0.988 5.108 4.120 0.000 0.000 0.311 188 V C -0.081 176.011 176.094 -0.003 0.000 1.104 188 V CA -0.631 61.652 62.300 -0.030 0.000 0.954 188 V CB 1.603 33.262 31.823 -0.274 0.000 1.022 188 V HN 0.896 nan 8.190 nan 0.000 0.427 189 G N 0.757 109.576 108.800 0.031 0.000 2.719 189 G HA2 0.918 4.878 3.960 0.000 0.000 0.298 189 G HA3 0.918 4.878 3.960 0.000 0.000 0.298 189 G C -0.990 173.961 174.900 0.085 0.000 1.433 189 G CA -0.164 44.978 45.100 0.071 0.000 1.034 189 G HN 1.511 nan 8.290 nan 0.000 0.517 190 A N 1.140 124.044 122.820 0.141 0.000 2.549 190 A HA 0.888 5.208 4.320 0.000 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 1.956 21.012 19.000 0.095 0.000 1.287 190 A HN 1.833 nan 8.150 nan 0.000 0.402 191 Y N 0.115 120.435 120.300 0.034 0.000 2.592 191 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 191 Y C -0.188 175.622 175.900 -0.150 0.000 1.136 191 Y CA 0.109 58.234 58.100 0.042 0.000 1.042 191 Y CB 1.687 40.172 38.460 0.040 0.000 1.325 191 Y HN 1.482 nan 8.280 nan 0.000 0.457 192 G N 1.478 109.744 108.800 -0.890 0.000 2.677 192 G HA2 0.839 4.799 3.960 0.000 0.000 0.291 192 G HA3 0.839 4.799 3.960 0.000 0.000 0.291 192 G C -2.233 172.273 174.900 -0.656 0.000 1.435 192 G CA -0.407 44.093 45.100 -1.001 0.000 0.826 192 G HN 1.325 nan 8.290 nan 0.000 0.491 193 A N -0.999 121.771 122.820 -0.084 0.000 2.566 193 A HA 1.053 5.373 4.320 0.000 0.000 0.297 193 A C -0.487 177.215 177.584 0.195 0.000 1.059 193 A CA 0.233 52.282 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 2.524 nan 8.150 nan 0.000 0.401 194 A N 1.095 123.916 122.820 0.003 0.000 2.609 194 A HA 0.753 5.073 4.320 0.000 0.000 0.291 194 A C -1.503 176.054 177.584 -0.046 0.000 1.096 194 A CA -0.676 51.378 52.037 0.028 0.000 0.684 194 A CB 0.897 19.939 19.000 0.070 0.000 1.282 194 A HN 0.706 nan 8.150 nan 0.000 0.412 195 D N 1.120 121.537 120.400 0.029 0.000 2.382 195 D HA 0.290 4.930 4.640 0.000 0.000 0.245 195 D C 0.129 176.463 176.300 0.057 0.000 1.120 195 D CA 0.464 54.478 54.000 0.023 0.000 0.890 195 D CB 0.687 41.510 40.800 0.039 0.000 1.201 195 D HN 0.396 nan 8.370 nan 0.000 0.433 196 R N 0.253 120.762 120.500 0.015 0.000 2.500 196 R HA 0.325 4.665 4.340 0.000 0.000 0.275 196 R C 0.611 176.935 176.300 0.041 0.000 1.051 196 R CA -0.460 55.667 56.100 0.046 0.000 1.088 196 R CB 0.912 31.195 30.300 -0.027 0.000 1.063 196 R HN 0.480 nan 8.270 nan 0.000 0.511 197 T N -1.264 113.314 114.554 0.040 0.000 2.881 197 T HA 0.134 4.484 4.350 0.000 0.000 0.278 197 T C 1.112 175.831 174.700 0.033 0.000 0.982 197 T CA -0.982 61.133 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 0.079 118.795 118.700 0.026 0.000 2.060 198 N HA -0.135 4.606 4.740 0.000 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 4.173 4.340 0.000 0.000 0.210 199 L C 2.249 179.163 176.870 0.073 0.000 1.081 199 L CA 1.613 56.475 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 0.183 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 0.000 0.000 0.200 200 Q C 2.074 178.187 176.000 0.188 0.000 0.975 200 Q CA 1.790 57.729 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 0.435 120.697 120.200 0.103 0.000 2.204 201 E HA -0.152 4.198 4.350 0.000 0.000 0.195 201 E C 1.762 178.402 176.600 0.067 0.000 0.990 201 E CA 0.761 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 1.164 124.019 122.820 0.058 0.000 2.172 202 A HA -0.098 4.222 4.320 0.000 0.000 0.216 202 A C 1.065 178.666 177.584 0.029 0.000 1.154 202 A CA 0.574 52.633 52.037 0.036 0.000 0.701 202 A CB 0.026 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 -0.529 119.297 119.800 0.044 0.000 2.340 203 Q HA 0.206 4.546 4.340 0.000 0.000 0.249 203 Q C -1.719 174.286 176.000 0.009 0.000 0.957 203 Q CA -1.949 53.859 55.803 0.008 0.000 0.882 203 Q CB 0.106 28.830 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 -0.757 120.452 121.223 -0.023 0.000 2.289 205 L HA 0.585 4.925 4.340 0.000 0.000 0.285 205 L C 0.543 177.435 176.870 0.036 0.000 1.049 205 L CA -0.412 54.420 54.840 -0.012 0.000 0.804 205 L CB 0.618 42.645 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 3.782 3.960 0.000 0.000 0.686 206 G HA3 -0.178 3.782 3.960 0.000 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 0.671 nan 8.290 nan 0.000 0.591 207 N N 0.759 119.495 118.700 0.059 0.000 2.371 207 N HA 0.875 5.615 4.740 0.000 0.000 0.291 207 N C 0.198 175.724 175.510 0.025 0.000 1.053 207 N CA 1.080 54.156 53.050 0.042 0.000 0.870 207 N CB 1.856 40.362 38.487 0.032 0.000 1.503 207 N HN 2.067 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 0.175 4.135 3.960 0.000 0.000 0.298 208 G HA3 0.175 4.135 3.960 0.000 0.000 0.298 208 G C -0.714 174.181 174.900 -0.007 0.000 1.385 208 G CA -0.567 44.533 45.100 -0.000 0.000 0.856 208 G HN 0.419 nan 8.290 nan 0.000 0.584 209 K N -0.918 119.473 120.400 -0.014 0.000 2.440 209 K HA 0.272 4.592 4.320 0.000 0.000 0.207 209 K C 0.043 176.622 176.600 -0.035 0.000 1.112 209 K CA 0.033 56.312 56.287 -0.013 0.000 1.036 209 K CB 0.979 33.481 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 0.000 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 3.715 126.333 122.820 -0.337 0.000 2.317 211 A HA 0.668 4.988 4.320 0.000 0.000 0.327 211 A C -1.141 176.170 177.584 -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 2.100 122.121 120.200 -0.300 0.000 2.308 212 E HA 0.600 4.950 4.350 0.000 0.000 0.275 212 E C -1.427 175.073 176.600 -0.166 0.000 0.890 212 E CA -0.842 55.418 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 2.568 122.264 119.800 -0.173 0.000 2.413 213 Q HA 0.613 4.953 4.340 0.000 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 -0.408 120.901 121.300 0.015 0.000 3.275 214 W HA 0.844 5.504 4.660 -0.000 0.000 0.306 214 W C -2.151 174.415 176.519 0.078 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 5.165 4.320 0.000 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 0.000 0.000 0.295 216 T C -0.009 174.738 174.700 0.078 0.000 1.061 216 T CA -0.099 62.106 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 0.562 109.333 108.800 -0.048 0.000 2.605 217 G HA2 0.757 4.717 3.960 0.000 0.000 0.296 217 G HA3 0.757 4.717 3.960 0.000 0.000 0.296 217 G C -1.892 173.114 174.900 0.177 0.000 1.304 217 G CA -1.035 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 0.270 121.743 121.223 0.417 0.000 2.513 218 L HA 0.630 4.970 4.340 0.000 0.000 0.261 218 L C -1.139 175.907 176.870 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 0.237 0.000 1.334 218 L HN 0.881 nan 8.230 nan 0.000 0.407 219 K N 2.265 122.722 120.400 0.096 0.000 2.562 219 K HA 0.431 4.751 4.320 0.000 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 34.156 32.500 -0.730 0.000 1.390 219 K HN 0.309 nan 8.250 nan 0.000 0.428 220 Y N 2.078 122.080 120.300 -0.496 0.000 2.464 220 Y HA 0.377 4.927 4.550 0.000 0.000 0.326 220 Y C -1.600 173.950 175.900 -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 5.027 124.799 120.400 -1.047 0.000 2.454 221 D HA 0.712 5.352 4.640 0.000 0.000 0.247 221 D C -1.460 174.372 176.300 -0.780 0.000 1.129 221 D CA -0.035 53.484 54.000 -0.803 0.000 0.877 221 D CB 0.594 41.099 40.800 -0.492 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 -0.827 0.000 2.586 222 A HA 0.514 4.834 4.320 0.000 0.000 0.298 222 A C -0.576 176.812 177.584 -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 18.967 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 4.560 4.740 0.000 0.000 0.255 223 N C 0.274 175.747 175.510 -0.062 0.000 1.046 223 N CA 1.093 54.115 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 -2.241 116.343 118.700 -0.193 0.000 2.765 224 N HA -0.231 4.509 4.740 0.000 0.000 0.248 224 N C -0.558 174.685 175.510 -0.444 0.000 1.063 224 N CA 1.469 54.267 53.050 -0.421 0.000 0.862 224 N CB -0.803 37.291 38.487 -0.656 0.000 1.145 224 N HN 0.695 nan 8.380 nan 0.000 0.581 225 I N 0.402 120.876 120.570 -0.159 0.000 2.378 225 I HA 0.249 4.419 4.170 0.000 0.000 0.291 225 I C -0.582 175.470 176.117 -0.108 0.000 0.992 225 I CA -0.831 60.465 61.300 -0.006 0.000 1.154 225 I CB 1.434 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 7.471 127.699 120.300 -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 1.143 39.513 38.460 -0.150 0.000 1.147 226 Y HN 0.337 nan 8.280 nan 0.000 0.456 227 L N 5.752 126.742 121.223 -0.388 0.000 2.410 227 L HA 0.950 5.290 4.340 0.000 0.000 0.270 227 L C -0.922 175.779 176.870 -0.283 0.000 0.983 227 L CA -0.973 53.784 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 2.607 125.393 122.820 -0.055 0.000 2.572 228 A HA 0.980 5.300 4.320 0.000 0.000 0.295 228 A C -1.511 176.159 177.584 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 1.139 124.071 122.820 0.187 0.000 2.486 229 A HA 0.830 5.150 4.320 0.000 0.000 0.300 229 A C -0.882 176.819 177.584 0.195 0.000 1.048 229 A CA -0.578 51.568 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 -0.441 118.357 118.700 0.163 0.000 2.242 230 N HA 0.673 5.413 4.740 0.000 0.000 0.292 230 N C -1.916 173.692 175.510 0.164 0.000 1.125 230 N CA -0.347 52.783 53.050 0.135 0.000 0.783 230 N CB 2.309 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 0.456 120.781 120.300 0.043 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 -0.050 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 0.592 nan 8.280 nan 0.000 0.440 232 G N 3.708 111.888 108.800 -1.033 0.000 2.645 232 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 232 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 232 G C -1.910 172.173 174.900 -1.361 0.000 1.415 232 G CA -0.982 43.483 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 5.004 4.350 0.000 0.000 0.278 233 E C -1.178 175.015 176.600 -0.678 0.000 0.976 233 E CA -0.925 54.901 56.400 -0.958 0.000 0.793 233 E CB 2.707 31.962 29.700 -0.741 0.000 1.311 233 E HN 0.743 nan 8.360 nan 0.000 0.460 234 T N -0.881 113.483 114.554 -0.315 0.000 2.894 234 T HA 0.604 4.954 4.350 0.000 0.000 0.309 234 T C -0.930 173.720 174.700 -0.084 0.000 1.208 234 T CA -1.166 60.828 62.100 -0.175 0.000 1.016 234 T CB 1.583 70.365 68.868 -0.144 0.000 1.192 234 T HN 0.175 nan 8.240 nan 0.000 0.491 235 R N 2.431 122.889 120.500 -0.071 0.000 2.437 235 R HA 0.450 4.790 4.340 0.000 0.000 0.310 235 R C 0.007 176.236 176.300 -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 1.423 120.077 118.700 -0.076 0.000 2.708 236 N HA -0.263 4.477 4.740 0.000 0.000 0.251 236 N C 0.104 175.470 175.510 -0.241 0.000 1.017 236 N CA 1.170 54.166 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 0.138 4.458 4.320 0.000 0.000 0.196 237 A C 0.791 178.404 177.584 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 0.187 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 0.000 0.000 0.295 238 T C -2.664 172.035 174.700 -0.002 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 -0.066 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 0.430 31.948 31.700 -0.302 0.000 0.842 240 I N -0.943 119.454 120.570 -0.288 0.000 3.074 240 I HA 0.748 4.918 4.170 0.000 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 2.057 116.516 114.554 -0.159 0.000 2.956 241 T HA 0.320 4.670 4.350 0.000 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 70.214 68.868 -0.161 0.000 1.140 241 T HN 0.682 nan 8.240 nan 0.000 0.473 242 N N 2.263 120.886 118.700 -0.127 0.000 2.546 242 N HA 0.185 4.925 4.740 0.000 0.000 0.238 242 N C 0.990 176.385 175.510 -0.191 0.000 0.984 242 N CA -0.491 52.486 53.050 -0.123 0.000 0.935 242 N CB 0.834 39.299 38.487 -0.037 0.000 1.122 242 N HN 0.428 nan 8.380 nan 0.000 0.510 243 K N 2.327 122.503 120.400 -0.373 0.000 2.281 243 K HA -0.105 4.215 4.320 0.000 0.000 0.203 243 K C 0.711 177.077 176.600 -0.389 0.000 1.046 243 K CA 1.293 57.310 56.287 -0.451 0.000 0.938 243 K CB 0.020 32.128 32.500 -0.653 0.000 0.737 243 K HN 0.459 nan 8.250 nan 0.000 0.458 244 F N 0.540 120.476 119.950 -0.023 0.000 2.188 244 F HA -0.061 4.466 4.527 0.000 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 -1.320 37.672 39.000 -0.014 0.000 1.060 244 F HN -0.009 nan 8.300 nan 0.000 0.493 245 T N -2.909 111.733 114.554 0.146 0.000 3.118 245 T HA 0.008 4.358 4.350 0.000 0.000 0.260 245 T C 0.770 175.480 174.700 0.018 0.000 1.139 245 T CA 0.683 62.826 62.100 0.071 0.000 1.085 245 T CB -0.913 67.986 68.868 0.052 0.000 0.934 245 T HN 0.329 nan 8.240 nan 0.000 0.518 246 N N 0.597 119.290 118.700 -0.013 0.000 2.735 246 N HA -0.138 4.602 4.740 0.000 0.000 0.248 246 N C -0.886 174.592 175.510 -0.053 0.000 1.083 246 N CA 0.980 54.003 53.050 -0.045 0.000 0.703 246 N CB -1.367 37.102 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 0.000 0.000 0.286 247 T C -0.046 174.594 174.700 -0.100 0.000 1.025 247 T CA -0.434 61.628 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 0.000 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 0.031 108.598 108.800 -0.389 0.000 2.534 249 G HA2 0.392 4.352 3.960 0.000 0.000 0.142 249 G HA3 0.392 4.352 3.960 0.000 0.000 0.142 249 G C -2.305 172.102 174.900 -0.821 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 5.296 4.527 -0.000 0.000 0.311 250 F C 0.616 176.380 175.800 -0.058 0.000 1.076 250 F CA -0.312 57.649 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 0.000 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 4.665 4.740 0.000 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 -0.039 120.364 120.400 0.006 0.000 2.556 253 K HA 0.288 4.608 4.320 0.000 0.000 0.274 253 K C -1.271 175.314 176.600 -0.025 0.000 0.966 253 K CA -0.302 55.980 56.287 -0.007 0.000 0.865 253 K CB 2.023 34.531 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 0.452 4.802 4.350 0.000 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 1.723 70.540 68.868 -0.086 0.000 1.184 254 T HN 0.344 nan 8.240 nan 0.000 0.477 255 Q N 1.604 121.322 119.800 -0.136 0.000 2.368 255 Q HA 0.474 4.814 4.340 0.000 0.000 0.263 255 Q C -1.341 174.505 176.000 -0.258 0.000 1.009 255 Q CA -0.604 55.076 55.803 -0.204 0.000 0.818 255 Q CB 1.091 29.820 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 0.000 0.000 0.243 256 D C -0.916 175.188 176.300 -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 0.461 4.581 4.120 0.000 0.000 0.304 257 V C -0.740 175.309 176.094 -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 34.021 31.823 0.104 0.000 0.996 257 V HN 0.349 nan 8.190 nan 0.000 0.425 258 L N 5.703 126.925 121.223 -0.001 0.000 2.408 258 L HA 0.689 5.029 4.340 0.000 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 3.404 124.688 121.223 0.101 0.000 2.436 259 L HA 0.790 5.130 4.340 0.000 0.000 0.268 259 L C -0.854 176.113 176.870 0.161 0.000 0.974 259 L CA -0.753 54.179 54.840 0.155 0.000 0.826 259 L CB 2.675 44.851 42.059 0.196 0.000 1.291 259 L HN 0.227 nan 8.230 nan 0.000 0.406 260 V N 1.202 121.219 119.914 0.173 0.000 2.876 260 V HA 0.889 5.009 4.120 0.000 0.000 0.312 260 V C -0.471 175.735 176.094 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 33.906 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 0.000 0.000 0.282 261 A C -0.910 176.758 177.584 0.141 0.000 1.102 261 A CA -0.491 51.638 52.037 0.153 0.000 0.737 261 A CB 1.357 20.433 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 0.000 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 1.165 121.397 120.300 -0.112 0.000 2.391 263 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 263 Y C -1.056 174.669 175.900 -0.291 0.000 0.965 263 Y CA -0.742 57.256 58.100 -0.171 0.000 1.067 263 Y CB 1.990 40.332 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 -0.957 0.000 2.421 264 Q HA 0.351 4.691 4.340 0.000 0.000 0.242 264 Q C -1.705 174.024 176.000 -0.452 0.000 1.024 264 Q CA -0.273 55.167 55.803 -0.605 0.000 0.891 264 Q CB -0.090 28.382 28.738 -0.443 0.000 1.222 264 Q HN 0.512 nan 8.270 nan 0.000 0.483 265 F N 1.572 121.434 119.950 -0.148 0.000 2.485 265 F HA 0.059 4.586 4.527 0.000 0.000 0.327 265 F C 1.270 177.043 175.800 -0.045 0.000 1.203 265 F CA -0.322 57.700 58.000 0.037 0.000 1.295 265 F CB 0.522 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 0.951 121.582 120.400 0.384 0.000 2.123 266 D HA -0.179 4.461 4.640 0.000 0.000 0.200 266 D C 1.870 178.320 176.300 0.249 0.000 0.976 266 D CA 1.421 55.566 54.000 0.242 0.000 0.831 266 D CB -0.451 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 -0.803 119.237 119.950 0.151 0.000 2.771 267 F HA 0.351 4.878 4.527 0.000 0.000 0.299 267 F C 1.581 177.495 175.800 0.191 0.000 1.177 267 F CA 0.452 58.547 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 0.000 0.000 0.203 268 G HA3 -0.205 3.756 3.960 0.000 0.000 0.203 268 G C -0.263 174.484 174.900 -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 1.788 122.825 121.223 -0.311 0.000 2.410 269 L HA 0.714 5.054 4.340 0.000 0.000 0.273 269 L C 0.723 177.512 176.870 -0.135 0.000 1.152 269 L CA 0.050 54.843 54.840 -0.078 0.000 0.855 269 L CB 0.704 42.711 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 0.000 0.000 0.275 270 R C -2.660 173.596 176.300 -0.074 0.000 1.719 270 R CA -1.609 54.428 56.100 -0.106 0.000 1.472 270 R CB 0.892 31.223 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 -0.053 63.024 63.100 -0.038 0.000 0.785 271 P CB 1.563 33.234 31.700 -0.047 0.000 0.923 272 S N 1.259 116.979 115.700 0.033 0.000 2.549 272 S HA 0.696 5.166 4.470 0.000 0.000 0.280 272 S C -1.270 173.386 174.600 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 63.765 63.200 0.047 0.000 1.081 272 S HN 0.239 nan 8.310 nan 0.000 0.477 273 I N 2.627 123.268 120.570 0.117 0.000 2.607 273 I HA 0.767 4.937 4.170 0.000 0.000 0.290 273 I C -0.294 175.932 176.117 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 5.453 128.416 122.820 0.238 0.000 2.610 274 A HA 0.771 5.091 4.320 0.000 0.000 0.291 274 A C -2.408 175.347 177.584 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 21.245 19.000 0.190 0.000 1.278 274 A HN 0.547 nan 8.150 nan 0.000 0.414 275 Y N 0.349 120.649 120.300 0.000 0.000 2.406 275 Y HA 0.697 5.247 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 -0.385 57.587 58.100 -0.214 0.000 1.056 275 Y CB 2.384 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 6.716 120.478 114.554 -1.321 0.000 2.879 276 T HA 0.443 4.793 4.350 0.000 0.000 0.290 276 T C -1.408 172.566 174.700 -1.211 0.000 0.993 276 T CA -0.938 60.501 62.100 -1.102 0.000 0.975 276 T CB 1.176 69.370 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 0.000 0.000 0.249 277 K C -1.353 175.095 176.600 -0.253 0.000 0.977 277 K CA -0.425 55.561 56.287 -0.502 0.000 0.833 277 K CB 1.564 33.811 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 0.000 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 0.742 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 0.000 0.000 0.254 279 K C -0.752 175.836 176.600 -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 4.186 127.001 122.820 -0.007 0.000 2.316 280 A HA 0.469 4.789 4.320 0.000 0.000 0.284 280 A C -0.827 176.760 177.584 0.005 0.000 1.115 280 A CA -0.479 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 0.738 121.142 120.400 0.008 0.000 2.385 281 K HA 0.454 4.774 4.320 0.000 0.000 0.248 281 K C -1.199 175.413 176.600 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 -0.027 120.386 120.400 0.023 0.000 2.945 282 D HA -0.133 4.507 4.640 0.000 0.000 0.225 282 D C -0.434 175.880 176.300 0.022 0.000 1.158 282 D CA 0.682 54.696 54.000 0.023 0.000 0.805 282 D CB -1.499 39.316 40.800 0.026 0.000 1.098 282 D HN 0.145 nan 8.370 nan 0.000 0.426 283 V N 1.998 121.923 119.914 0.020 0.000 2.479 283 V HA -0.024 4.096 4.120 0.000 0.000 0.281 283 V C 1.169 177.274 176.094 0.018 0.000 1.031 283 V CA -0.336 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 4.352 4.350 0.000 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 29.467 29.700 0.015 0.000 0.912 284 E HN 1.085 nan 8.360 nan 0.000 0.489 285 G N 2.896 111.707 108.800 0.019 0.000 2.220 285 G HA2 -0.329 3.632 3.960 0.000 0.000 0.269 285 G HA3 -0.329 3.632 3.960 0.000 0.000 0.269 285 G C 0.729 175.642 174.900 0.023 0.000 0.977 285 G CA 0.575 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 4.625 4.170 0.000 0.000 0.260 286 I C 2.161 178.293 176.117 0.026 0.000 1.148 286 I CA 1.045 62.363 61.300 0.029 0.000 1.440 286 I CB 0.284 38.305 38.000 0.035 0.000 1.485 286 I HN 0.827 nan 8.210 nan 0.000 0.456 287 G N 1.137 109.951 108.800 0.024 0.000 3.355 287 G HA2 -0.184 3.776 3.960 0.000 0.000 0.247 287 G HA3 -0.184 3.776 3.960 0.000 0.000 0.247 287 G C -0.810 174.105 174.900 0.024 0.000 1.818 287 G CA -0.237 44.877 45.100 0.024 0.000 1.309 287 G HN 0.250 nan 8.290 nan 0.000 0.546 288 D N 1.242 121.658 120.400 0.026 0.000 2.344 288 D HA 0.620 5.260 4.640 0.000 0.000 0.239 288 D C -0.039 176.277 176.300 0.027 0.000 1.064 288 D CA 0.039 54.055 54.000 0.026 0.000 0.829 288 D CB 1.885 42.703 40.800 0.029 0.000 1.129 288 D HN 0.705 nan 8.370 nan 0.000 0.506 289 V N 0.757 120.685 119.914 0.023 0.000 2.789 289 V HA 0.401 4.521 4.120 0.000 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 2.575 122.989 120.400 0.023 0.000 2.277 290 D HA 0.440 5.080 4.640 0.000 0.000 0.249 290 D C 0.840 177.150 176.300 0.016 0.000 1.134 290 D CA -0.074 53.935 54.000 0.014 0.000 0.863 290 D CB 2.046 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 1.208 122.439 121.223 0.012 0.000 2.253 291 L HA 0.155 4.495 4.340 0.000 0.000 0.205 291 L C 0.389 177.288 176.870 0.048 0.000 1.078 291 L CA 0.512 55.368 54.840 0.027 0.000 0.805 291 L CB 0.250 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 0.000 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 2.196 34.059 31.823 0.067 0.000 1.031 292 V HN 0.229 nan 8.190 nan 0.000 0.426 293 N N 3.073 121.739 118.700 -0.056 0.000 2.718 293 N HA 0.523 5.263 4.740 0.000 0.000 0.260 293 N C -1.565 173.872 175.510 -0.123 0.000 1.089 293 N CA -0.359 52.547 53.050 -0.239 0.000 1.021 293 N CB 2.004 40.429 38.487 -0.103 0.000 1.618 293 N HN 0.790 nan 8.380 nan 0.000 0.554 294 Y N 0.521 120.589 120.300 -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 1.181 121.383 119.950 0.420 0.000 2.561 295 F HA 0.648 5.175 4.527 0.000 0.000 0.321 295 F C -0.167 175.863 175.800 0.384 0.000 1.065 295 F CA -0.775 57.449 58.000 0.373 0.000 0.934 295 F CB 2.199 41.357 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 4.995 4.350 0.000 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 0.315 0.000 1.199 296 E HN 0.445 nan 8.360 nan 0.000 0.422 297 V N 2.649 122.718 119.914 0.259 0.000 2.525 297 V HA 0.763 4.883 4.120 0.000 0.000 0.299 297 V C 0.172 176.377 176.094 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 4.889 3.960 0.000 0.000 0.290 298 G HA3 0.929 4.889 3.960 0.000 0.000 0.290 298 G C -1.461 173.493 174.900 0.090 0.000 1.425 298 G CA -0.214 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 -0.201 122.674 122.820 0.092 0.000 2.512 299 A HA 0.743 5.063 4.320 0.000 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 1.252 20.300 19.000 0.079 0.000 1.293 299 A HN 1.000 nan 8.150 nan 0.000 0.395 300 T N 1.777 116.341 114.554 0.017 0.000 2.797 300 T HA 0.533 4.883 4.350 0.000 0.000 0.279 300 T C -1.101 173.538 174.700 -0.102 0.000 0.991 300 T CA -0.086 61.968 62.100 -0.078 0.000 0.979 300 T CB 0.949 69.623 68.868 -0.323 0.000 0.943 300 T HN 0.641 nan 8.240 nan 0.000 0.444 301 Y N 3.533 123.695 120.300 -0.230 0.000 2.388 301 Y HA 0.487 5.037 4.550 0.000 0.000 0.328 301 Y C -1.428 174.283 175.900 -0.316 0.000 0.963 301 Y CA -1.692 56.266 58.100 -0.236 0.000 1.240 301 Y CB 0.218 38.526 38.460 -0.253 0.000 1.118 301 Y HN 0.586 nan 8.280 nan 0.000 0.484 302 Y N 6.482 126.329 120.300 -0.755 0.000 2.359 302 Y HA 0.176 4.726 4.550 0.000 0.000 0.334 302 Y C 0.335 175.744 175.900 -0.817 0.000 1.058 302 Y CA -0.130 57.653 58.100 -0.528 0.000 1.244 302 Y CB 0.325 38.600 38.460 -0.308 0.000 1.187 302 Y HN 0.633 nan 8.280 nan 0.000 0.510 303 F N 1.342 121.152 119.950 -0.233 0.000 2.103 303 F HA -0.049 4.478 4.527 0.000 0.000 0.278 303 F C 1.144 176.919 175.800 -0.043 0.000 1.176 303 F CA 0.807 58.740 58.000 -0.112 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 0.165 119.016 118.700 0.252 0.000 2.867 304 N HA 0.185 4.925 4.740 0.000 0.000 0.326 304 N C -0.006 175.568 175.510 0.106 0.000 1.355 304 N CA -0.459 52.670 53.050 0.131 0.000 0.830 304 N CB -0.244 38.316 38.487 0.121 0.000 1.152 304 N HN 0.165 nan 8.380 nan 0.000 0.569 305 K N -1.832 118.604 120.400 0.060 0.000 2.487 305 K HA 0.216 4.536 4.320 0.000 0.000 0.192 305 K C -0.328 176.288 176.600 0.027 0.000 1.027 305 K CA 0.606 56.913 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 0.085 118.800 118.700 0.025 0.000 2.365 306 N HA 0.222 4.962 4.740 0.000 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 0.769 120.413 119.600 0.073 0.000 2.490 307 M HA 0.451 4.931 4.480 0.000 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 34.541 32.600 0.109 0.000 1.744 307 M HN 0.095 nan 8.290 nan 0.000 0.494 308 S N 0.353 116.217 115.700 0.274 0.000 2.643 308 S HA 0.974 5.444 4.470 0.000 0.000 0.266 308 S C -1.275 173.447 174.600 0.204 0.000 1.130 308 S CA -0.347 57.972 58.200 0.198 0.000 0.817 308 S CB 1.641 64.739 63.200 -0.171 0.000 1.107 308 S HN 1.149 nan 8.310 nan 0.000 0.471 309 T N -0.733 113.894 114.554 0.122 0.000 2.885 309 T HA 0.790 5.140 4.350 0.000 0.000 0.322 309 T C -1.594 173.140 174.700 0.056 0.000 1.387 309 T CA -0.844 61.280 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 1.778 nan 8.240 nan 0.000 0.491 310 Y N -1.581 118.731 120.300 0.020 0.000 2.609 310 Y HA 0.819 5.369 4.550 0.000 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 2.159 122.252 119.914 0.298 0.000 2.531 311 V HA 0.457 4.577 4.120 0.000 0.000 0.301 311 V C -1.361 174.896 176.094 0.272 0.000 1.034 311 V CA -0.442 62.010 62.300 0.254 0.000 0.865 311 V CB 1.647 33.574 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 0.297 0.000 2.649 312 D HA 0.421 5.061 4.640 0.000 0.000 0.249 312 D C -1.705 174.808 176.300 0.356 0.000 1.112 312 D CA -0.242 53.925 54.000 0.278 0.000 0.850 312 D CB 1.975 42.868 40.800 0.155 0.000 1.399 312 D HN 0.475 nan 8.370 nan 0.000 0.503 313 Y N 4.180 124.581 120.300 0.168 0.000 2.350 313 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 313 Y C -0.978 174.909 175.900 -0.021 0.000 0.961 313 Y CA -0.905 57.246 58.100 0.085 0.000 1.100 313 Y CB 0.923 39.424 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 4.380 4.170 0.000 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 0.883 38.142 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 0.000 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 -0.576 37.678 38.000 0.423 0.000 1.461 315 I HN 0.370 nan 8.210 nan 0.000 0.530 316 N N 4.973 123.677 118.700 0.007 0.000 2.416 316 N HA -0.009 4.731 4.740 0.000 0.000 0.271 316 N C 0.923 176.505 175.510 0.119 0.000 1.245 316 N CA 0.274 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 2.513 122.403 119.800 0.151 0.000 2.432 317 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 317 Q C 0.215 176.279 176.000 0.107 0.000 0.945 317 Q CA 0.226 56.118 55.803 0.149 0.000 0.924 317 Q CB 0.306 29.130 28.738 0.143 0.000 1.016 317 Q HN 0.619 nan 8.270 nan 0.000 0.503 318 I N 2.310 122.935 120.570 0.093 0.000 2.683 318 I HA -0.053 4.117 4.170 0.000 0.000 0.286 318 I C 0.627 176.790 176.117 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 38.153 38.000 0.079 0.000 1.371 318 I HN -0.067 nan 8.210 nan 0.000 0.569 319 D N 3.571 124.015 120.400 0.072 0.000 2.387 319 D HA 0.153 4.793 4.640 0.000 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 1.429 42.268 40.800 0.065 0.000 1.116 319 D HN 0.560 nan 8.370 nan 0.000 0.491 320 S N -0.023 115.717 115.700 0.067 0.000 2.402 320 S HA -0.182 4.288 4.470 0.000 0.000 0.229 320 S C 1.101 175.754 174.600 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 0.000 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 -1.029 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 1.808 120.579 118.700 0.119 0.000 2.365 322 N HA -0.110 4.630 4.740 0.000 0.000 0.265 322 N C 0.999 176.637 175.510 0.212 0.000 1.288 322 N CA 0.013 53.140 53.050 0.128 0.000 0.869 322 N CB 0.847 39.392 38.487 0.097 0.000 1.071 322 N HN 0.001 nan 8.380 nan 0.000 0.480 323 K N 3.907 124.407 120.400 0.166 0.000 2.063 323 K HA -0.093 4.227 4.320 0.000 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 -0.148 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 -0.093 121.194 121.223 0.106 0.000 2.552 324 L HA 0.009 4.349 4.340 0.000 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 -0.379 41.657 42.059 -0.039 0.000 0.969 324 L HN 0.425 nan 8.230 nan 0.000 0.451 325 G N 0.306 109.023 108.800 -0.137 0.000 2.149 325 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 325 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 325 G C 0.180 174.970 174.900 -0.183 0.000 1.018 325 G CA 0.041 44.919 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 0.000 0.000 0.305 326 V C 1.708 177.794 176.094 -0.014 0.000 1.065 326 V CA 0.304 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 2.061 110.849 108.800 -0.020 0.000 2.491 327 G HA2 0.342 4.302 3.960 0.000 0.000 0.242 327 G HA3 0.342 4.302 3.960 0.000 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 0.126 115.848 115.700 0.037 0.000 2.540 328 S HA 0.149 4.619 4.470 0.000 0.000 0.222 328 S C 0.238 174.861 174.600 0.039 0.000 1.008 328 S CA -0.316 57.913 58.200 0.049 0.000 0.939 328 S CB 0.381 63.614 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 0.000 0.000 0.244 329 D C -0.490 175.790 176.300 -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 5.115 4.640 0.000 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 0.991 41.640 40.800 -0.252 0.000 1.116 330 D HN 0.089 nan 8.370 nan 0.000 0.491 331 T N -0.404 113.908 114.554 -0.405 0.000 2.916 331 T HA 0.532 4.882 4.350 0.000 0.000 0.305 331 T C -0.905 173.580 174.700 -0.358 0.000 1.119 331 T CA -0.640 61.270 62.100 -0.316 0.000 1.008 331 T CB 1.719 70.366 68.868 -0.368 0.000 1.129 331 T HN 0.047 nan 8.240 nan 0.000 0.480 332 V N 1.541 121.428 119.914 -0.044 0.000 2.577 332 V HA 0.824 4.944 4.120 0.000 0.000 0.303 332 V C -0.202 176.093 176.094 0.336 0.000 1.042 332 V CA -0.923 61.470 62.300 0.154 0.000 0.872 332 V CB 1.536 33.505 31.823 0.244 0.000 0.998 332 V HN 1.147 nan 8.190 nan 0.000 0.423 333 A N 4.128 127.146 122.820 0.330 0.000 2.325 333 A HA 0.931 5.251 4.320 0.000 0.000 0.333 333 A C -0.812 176.987 177.584 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 20.690 19.000 -0.033 0.000 1.206 333 A HN 0.844 nan 8.150 nan 0.000 0.482 334 V N 2.045 122.172 119.914 0.355 0.000 2.498 334 V HA 0.611 4.731 4.120 0.000 0.000 0.283 334 V C 0.488 176.570 176.094 -0.020 0.000 1.015 334 V CA 0.010 62.427 62.300 0.196 0.000 0.867 334 V CB 1.261 33.280 31.823 0.328 0.000 1.025 334 V HN 1.252 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 0.000 0.000 0.318 335 G HA3 0.858 4.818 3.960 0.000 0.000 0.318 335 G C -1.298 173.258 174.900 -0.574 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 0.732 121.126 120.570 -0.292 0.000 2.500 336 I HA 0.561 4.731 4.170 0.000 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 7.841 127.747 119.914 -0.014 0.000 2.448 337 V HA 0.372 4.492 4.120 0.000 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 5.278 125.583 120.300 0.008 0.000 2.387 338 Y HA 0.736 5.286 4.550 0.000 0.000 0.336 338 Y C 0.030 175.985 175.900 0.092 0.000 1.067 338 Y CA -0.310 57.816 58.100 0.043 0.000 1.114 338 Y CB 1.580 40.055 38.460 0.025 0.000 1.208 338 Y HN 0.808 nan 8.280 nan 0.000 0.458 339 Q N 4.713 123.906 119.800 -1.013 0.000 2.814 339 Q HA 0.700 5.040 4.340 0.000 0.000 0.322 339 Q C -1.851 173.932 176.000 -0.361 0.000 0.888 339 Q CA -0.989 54.531 55.803 -0.472 0.000 0.768 339 Q CB 2.936 31.554 28.738 -0.199 0.000 1.443 339 Q HN 0.757 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 0.000 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