REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o0e_1_D 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 0.000 177.714 177.584 0.217 0.000 1.274 1 A CA 0.000 52.186 52.037 0.248 0.000 0.836 1 A CB 0.000 19.240 19.000 0.401 0.000 0.831 2 E N 2.546 122.839 120.200 0.155 0.000 2.180 2 E HA 0.419 4.771 4.350 0.002 0.000 0.283 2 E C 0.447 177.133 176.600 0.143 0.000 1.061 2 E CA -0.082 56.404 56.400 0.142 0.000 0.861 2 E CB 0.271 30.029 29.700 0.098 0.000 1.056 2 E HN 0.740 nan 8.360 nan 0.000 0.407 3 I N 2.258 122.933 120.570 0.174 0.000 4.227 3 I HA 0.344 4.515 4.170 0.002 0.000 0.334 3 I C -0.544 175.703 176.117 0.216 0.000 1.341 3 I CA -0.492 60.910 61.300 0.170 0.000 1.123 3 I CB 0.443 38.547 38.000 0.173 0.000 1.097 3 I HN 0.329 nan 8.210 nan 0.000 0.399 4 Y N 1.679 122.011 120.300 0.054 0.000 2.479 4 Y HA 0.615 5.166 4.550 0.002 0.000 0.338 4 Y C -1.597 174.324 175.900 0.034 0.000 1.055 4 Y CA -1.119 57.002 58.100 0.035 0.000 1.023 4 Y CB 1.541 40.014 38.460 0.022 0.000 1.287 4 Y HN 0.050 nan 8.280 nan 0.000 0.447 5 N N 5.496 123.868 118.700 -0.546 0.000 2.747 5 N HA 0.233 4.974 4.740 0.002 0.000 0.262 5 N C -2.150 173.051 175.510 -0.516 0.000 1.261 5 N CA -0.345 52.479 53.050 -0.377 0.000 0.809 5 N CB 1.174 39.575 38.487 -0.143 0.000 1.450 5 N HN 0.806 nan 8.380 nan 0.000 0.560 6 K N 1.783 121.858 120.400 -0.542 0.000 2.543 6 K HA 0.258 4.580 4.320 0.002 0.000 0.255 6 K C -1.045 175.504 176.600 -0.085 0.000 0.934 6 K CA -0.327 55.762 56.287 -0.331 0.000 0.810 6 K CB 0.999 33.235 32.500 -0.439 0.000 1.315 6 K HN 0.320 nan 8.250 nan 0.000 0.433 7 D N 2.310 122.685 120.400 -0.041 0.000 2.772 7 D HA -0.178 4.463 4.640 0.002 0.000 0.233 7 D C 0.280 176.595 176.300 0.025 0.000 1.143 7 D CA 1.722 55.727 54.000 0.008 0.000 0.700 7 D CB -1.413 39.410 40.800 0.038 0.000 1.076 7 D HN 1.095 nan 8.370 nan 0.000 0.430 8 G N 0.559 109.365 108.800 0.009 0.000 2.333 8 G HA2 -0.296 3.665 3.960 0.002 0.000 0.296 8 G HA3 -0.296 3.665 3.960 0.002 0.000 0.296 8 G C -0.144 174.791 174.900 0.059 0.000 1.059 8 G CA 0.513 45.628 45.100 0.025 0.000 1.050 8 G HN 0.746 nan 8.290 nan 0.000 0.508 9 N N -0.753 117.999 118.700 0.087 0.000 2.324 9 N HA 0.598 5.339 4.740 0.002 0.000 0.285 9 N C -1.044 174.581 175.510 0.191 0.000 1.076 9 N CA -0.862 52.274 53.050 0.142 0.000 0.864 9 N CB 1.582 40.171 38.487 0.170 0.000 1.632 9 N HN 0.304 nan 8.380 nan 0.000 0.478 10 K N 2.230 122.739 120.400 0.182 0.000 2.427 10 K HA 0.665 4.986 4.320 0.002 0.000 0.252 10 K C -1.758 174.965 176.600 0.206 0.000 0.931 10 K CA -0.750 55.644 56.287 0.178 0.000 0.793 10 K CB 1.735 34.302 32.500 0.110 0.000 1.211 10 K HN 0.308 nan 8.250 nan 0.000 0.426 11 V N 3.374 123.431 119.914 0.238 0.000 2.443 11 V HA 0.214 4.335 4.120 0.002 0.000 0.293 11 V C -0.977 175.247 176.094 0.217 0.000 1.021 11 V CA -0.867 61.555 62.300 0.203 0.000 0.848 11 V CB 1.623 33.522 31.823 0.128 0.000 0.998 11 V HN 0.770 nan 8.190 nan 0.000 0.424 12 D N 4.515 125.062 120.400 0.245 0.000 2.329 12 D HA 0.339 4.980 4.640 0.002 0.000 0.232 12 D C -0.917 175.600 176.300 0.361 0.000 1.088 12 D CA -0.360 53.799 54.000 0.265 0.000 0.835 12 D CB 1.932 42.864 40.800 0.219 0.000 1.078 12 D HN 0.392 nan 8.370 nan 0.000 0.495 13 L N 6.685 128.106 121.223 0.331 0.000 2.265 13 L HA 0.380 4.722 4.340 0.002 0.000 0.289 13 L C -1.343 175.731 176.870 0.341 0.000 1.033 13 L CA -0.538 54.507 54.840 0.343 0.000 0.814 13 L CB 0.532 42.782 42.059 0.319 0.000 1.203 13 L HN 0.314 nan 8.230 nan 0.000 0.423 14 Y N 3.016 123.322 120.300 0.010 0.000 2.545 14 Y HA 1.008 5.560 4.550 0.002 0.000 0.348 14 Y C -0.132 175.358 175.900 -0.682 0.000 1.002 14 Y CA -0.568 57.246 58.100 -0.477 0.000 1.039 14 Y CB 1.691 39.986 38.460 -0.275 0.000 1.271 14 Y HN 0.721 nan 8.280 nan 0.000 0.467 15 G N 1.717 109.788 108.800 -1.214 0.000 2.489 15 G HA2 0.549 4.510 3.960 0.002 0.000 0.305 15 G HA3 0.549 4.510 3.960 0.002 0.000 0.305 15 G C -2.291 172.406 174.900 -0.337 0.000 1.311 15 G CA -1.232 43.519 45.100 -0.582 0.000 0.813 15 G HN 0.653 nan 8.290 nan 0.000 0.480 16 K N -0.674 119.741 120.400 0.026 0.000 2.580 16 K HA 0.574 4.896 4.320 0.002 0.000 0.258 16 K C -1.742 174.896 176.600 0.063 0.000 0.936 16 K CA -0.372 55.944 56.287 0.049 0.000 0.852 16 K CB 1.627 34.130 32.500 0.005 0.000 1.329 16 K HN 1.276 nan 8.250 nan 0.000 0.430 17 A N 3.764 126.639 122.820 0.092 0.000 2.323 17 A HA 0.526 4.847 4.320 0.002 0.000 0.305 17 A C -0.927 176.607 177.584 -0.083 0.000 1.275 17 A CA -0.586 51.457 52.037 0.010 0.000 0.804 17 A CB 0.841 19.904 19.000 0.105 0.000 1.152 17 A HN 0.225 nan 8.150 nan 0.000 0.487 18 V N 2.860 122.590 119.914 -0.305 0.000 2.311 18 V HA 0.512 4.633 4.120 0.002 0.000 0.275 18 V C 1.002 176.975 176.094 -0.201 0.000 1.022 18 V CA -0.252 61.870 62.300 -0.297 0.000 0.830 18 V CB 1.207 32.695 31.823 -0.558 0.000 1.012 18 V HN 0.980 nan 8.190 nan 0.000 0.452 19 G N 4.691 113.436 108.800 -0.092 0.000 2.364 19 G HA2 0.519 4.480 3.960 0.002 0.000 0.267 19 G HA3 0.519 4.480 3.960 0.002 0.000 0.267 19 G C -1.046 173.837 174.900 -0.028 0.000 1.233 19 G CA -0.060 45.011 45.100 -0.048 0.000 0.885 19 G HN 0.557 nan 8.290 nan 0.000 0.490 20 L N 1.996 123.220 121.223 0.002 0.000 2.493 20 L HA 0.623 4.964 4.340 0.002 0.000 0.265 20 L C -1.172 175.716 176.870 0.031 0.000 0.954 20 L CA -0.865 54.002 54.840 0.046 0.000 0.844 20 L CB 2.269 44.383 42.059 0.092 0.000 1.302 20 L HN 0.693 nan 8.230 nan 0.000 0.405 21 H N 2.895 121.981 119.070 0.027 0.000 2.679 21 H HA 0.652 5.209 4.556 0.002 0.000 0.360 21 H C -1.606 173.736 175.328 0.023 0.000 1.105 21 H CA -0.414 55.570 56.048 -0.106 0.000 1.196 21 H CB 1.430 31.057 29.762 -0.225 0.000 1.636 21 H HN 0.500 nan 8.280 nan 0.000 0.531 22 Y N 3.618 123.732 120.300 -0.308 0.000 2.377 22 Y HA 0.345 4.896 4.550 0.002 0.000 0.339 22 Y C -0.944 174.764 175.900 -0.320 0.000 1.011 22 Y CA -1.191 56.824 58.100 -0.141 0.000 1.093 22 Y CB 0.859 39.284 38.460 -0.058 0.000 1.201 22 Y HN 0.505 nan 8.280 nan 0.000 0.455 23 F N 1.288 121.399 119.950 0.268 0.000 2.477 23 F HA 0.644 5.172 4.527 0.002 0.000 0.335 23 F C -0.027 175.804 175.800 0.052 0.000 1.130 23 F CA -0.387 57.705 58.000 0.153 0.000 0.948 23 F CB 1.950 40.995 39.000 0.074 0.000 1.154 23 F HN 0.249 nan 8.300 nan 0.000 0.439 24 S N 1.588 117.417 115.700 0.216 0.000 2.579 24 S HA 0.471 4.943 4.470 0.002 0.000 0.272 24 S C -1.036 173.635 174.600 0.117 0.000 1.141 24 S CA -1.314 56.958 58.200 0.120 0.000 0.843 24 S CB 2.068 65.316 63.200 0.079 0.000 1.122 24 S HN 0.413 nan 8.310 nan 0.000 0.468 25 K N 1.101 121.551 120.400 0.083 0.000 2.295 25 K HA 0.564 4.885 4.320 0.002 0.000 0.270 25 K C 1.032 177.671 176.600 0.064 0.000 1.011 25 K CA 0.500 56.831 56.287 0.074 0.000 0.953 25 K CB 0.172 32.707 32.500 0.059 0.000 0.956 25 K HN 0.948 nan 8.250 nan 0.000 0.477 26 G N 2.175 111.011 108.800 0.060 0.000 2.552 26 G HA2 -0.385 3.576 3.960 0.002 0.000 0.265 26 G HA3 -0.385 3.576 3.960 0.002 0.000 0.265 26 G C 0.387 175.316 174.900 0.048 0.000 1.234 26 G CA 0.417 45.546 45.100 0.048 0.000 0.944 26 G HN 0.808 nan 8.290 nan 0.000 0.568 27 N N 1.321 120.042 118.700 0.035 0.000 2.453 27 N HA 0.314 5.055 4.740 0.002 0.000 0.183 27 N C 1.973 177.501 175.510 0.029 0.000 1.041 27 N CA 1.930 54.996 53.050 0.027 0.000 0.900 27 N CB -0.342 38.154 38.487 0.015 0.000 0.961 27 N HN 2.406 nan 8.380 nan 0.000 0.443 28 G N -0.233 108.589 108.800 0.037 0.000 2.143 28 G HA2 -0.322 3.639 3.960 0.002 0.000 0.248 28 G HA3 -0.322 3.639 3.960 0.002 0.000 0.248 28 G C 0.744 175.657 174.900 0.022 0.000 0.991 28 G CA 0.431 45.554 45.100 0.039 0.000 0.689 28 G HN 0.382 nan 8.290 nan 0.000 0.522 29 E N -0.272 119.936 120.200 0.013 0.000 2.204 29 E HA -0.074 4.278 4.350 0.002 0.000 0.194 29 E C 1.879 178.477 176.600 -0.004 0.000 0.989 29 E CA 1.172 57.571 56.400 -0.002 0.000 0.824 29 E CB -0.015 29.681 29.700 -0.006 0.000 0.756 29 E HN 0.583 nan 8.360 nan 0.000 0.477 30 N N 0.806 119.512 118.700 0.010 0.000 2.276 30 N HA -0.045 4.696 4.740 0.002 0.000 0.212 30 N C -0.352 175.176 175.510 0.030 0.000 1.127 30 N CA -0.109 52.950 53.050 0.015 0.000 0.834 30 N CB 0.352 38.854 38.487 0.025 0.000 1.014 30 N HN -0.039 nan 8.380 nan 0.000 0.491 31 S N -1.577 114.140 115.700 0.029 0.000 2.738 31 S HA 0.156 4.627 4.470 0.002 0.000 0.284 31 S C 0.932 175.565 174.600 0.055 0.000 1.146 31 S CA -0.710 57.517 58.200 0.045 0.000 0.997 31 S CB 0.552 63.775 63.200 0.039 0.000 1.081 31 S HN 0.223 nan 8.310 nan 0.000 0.553 32 Y N 0.973 121.220 120.300 -0.090 0.000 2.184 32 Y HA 0.202 4.753 4.550 0.002 0.000 0.290 32 Y C 2.074 177.895 175.900 -0.131 0.000 1.129 32 Y CA 1.958 59.977 58.100 -0.136 0.000 1.144 32 Y CB -0.849 37.457 38.460 -0.257 0.000 0.995 32 Y HN 0.765 nan 8.280 nan 0.000 0.513 33 G N -1.264 107.440 108.800 -0.160 0.000 2.784 33 G HA2 0.427 4.388 3.960 0.002 0.000 0.208 33 G HA3 0.427 4.388 3.960 0.002 0.000 0.208 33 G C 0.539 175.523 174.900 0.141 0.000 1.120 33 G CA 0.404 45.432 45.100 -0.120 0.000 0.774 33 G HN 0.896 nan 8.290 nan 0.000 0.528 34 G N -0.328 108.528 108.800 0.093 0.000 2.526 34 G HA2 0.100 4.062 3.960 0.002 0.000 0.250 34 G HA3 0.100 4.062 3.960 0.002 0.000 0.250 34 G C -1.120 173.862 174.900 0.136 0.000 1.289 34 G CA -0.115 45.045 45.100 0.100 0.000 0.947 34 G HN 0.949 nan 8.290 nan 0.000 0.517 35 N N -0.181 118.560 118.700 0.069 0.000 2.455 35 N HA 0.746 5.487 4.740 0.002 0.000 0.285 35 N C 0.108 175.571 175.510 -0.078 0.000 1.080 35 N CA 1.663 54.736 53.050 0.039 0.000 0.932 35 N CB 1.585 40.110 38.487 0.064 0.000 1.610 35 N HN 2.489 nan 8.380 nan 0.000 0.493 36 G N 1.702 110.356 108.800 -0.243 0.000 2.298 36 G HA2 0.009 3.970 3.960 0.002 0.000 0.309 36 G HA3 0.009 3.970 3.960 0.002 0.000 0.309 36 G C -1.674 172.629 174.900 -0.996 0.000 1.279 36 G CA -0.792 44.010 45.100 -0.497 0.000 1.042 36 G HN 0.689 nan 8.290 nan 0.000 0.480 37 D N 0.197 120.161 120.400 -0.726 0.000 2.425 37 D HA 0.507 5.148 4.640 0.002 0.000 0.247 37 D C 1.270 177.330 176.300 -0.399 0.000 1.147 37 D CA 0.143 53.827 54.000 -0.526 0.000 0.879 37 D CB 0.519 41.172 40.800 -0.245 0.000 1.179 37 D HN 0.300 nan 8.370 nan 0.000 0.456 38 M N 1.876 121.260 119.600 -0.361 0.000 2.327 38 M HA 0.070 4.552 4.480 0.002 0.000 0.365 38 M C 0.030 176.278 176.300 -0.086 0.000 0.992 38 M CA -0.233 54.862 55.300 -0.341 0.000 0.985 38 M CB -0.371 31.788 32.600 -0.734 0.000 1.673 38 M HN 0.218 nan 8.290 nan 0.000 0.586 39 T N 3.052 117.575 114.554 -0.050 0.000 2.891 39 T HA 0.083 4.434 4.350 0.002 0.000 0.296 39 T C -0.419 174.348 174.700 0.112 0.000 1.025 39 T CA 0.933 63.040 62.100 0.011 0.000 1.149 39 T CB -0.248 68.604 68.868 -0.027 0.000 1.007 39 T HN 0.402 nan 8.240 nan 0.000 0.528 40 Y N -0.173 120.120 120.300 -0.011 0.000 2.670 40 Y HA 0.770 5.321 4.550 0.002 0.000 0.334 40 Y C -0.904 175.036 175.900 0.067 0.000 1.185 40 Y CA -1.823 56.289 58.100 0.020 0.000 1.053 40 Y CB 0.863 39.315 38.460 -0.012 0.000 1.298 40 Y HN 0.738 nan 8.280 nan 0.000 0.459 41 A N 1.972 124.872 122.820 0.133 0.000 2.479 41 A HA 0.960 5.282 4.320 0.002 0.000 0.296 41 A C -1.292 176.486 177.584 0.323 0.000 1.121 41 A CA -1.219 50.882 52.037 0.107 0.000 0.743 41 A CB 1.897 20.970 19.000 0.123 0.000 1.323 41 A HN 0.689 nan 8.150 nan 0.000 0.415 42 R N -0.177 120.467 120.500 0.240 0.000 2.744 42 R HA 0.715 5.056 4.340 0.002 0.000 0.279 42 R C -1.988 174.403 176.300 0.152 0.000 0.977 42 R CA -0.675 55.544 56.100 0.198 0.000 0.906 42 R CB 1.839 32.213 30.300 0.123 0.000 1.197 42 R HN 0.622 nan 8.270 nan 0.000 0.463 43 L N -0.151 121.123 121.223 0.085 0.000 2.409 43 L HA 0.862 5.203 4.340 0.002 0.000 0.262 43 L C -0.568 176.025 176.870 -0.462 0.000 0.992 43 L CA -0.117 54.703 54.840 -0.034 0.000 0.817 43 L CB 2.465 44.718 42.059 0.323 0.000 1.350 43 L HN 0.805 nan 8.230 nan 0.000 0.411 44 G N 1.748 110.128 108.800 -0.700 0.000 2.506 44 G HA2 0.548 4.509 3.960 0.002 0.000 0.292 44 G HA3 0.548 4.509 3.960 0.002 0.000 0.292 44 G C -2.034 172.538 174.900 -0.548 0.000 1.425 44 G CA -0.326 44.262 45.100 -0.853 0.000 0.788 44 G HN 0.762 nan 8.290 nan 0.000 0.490 45 F N -1.009 118.936 119.950 -0.008 0.000 2.588 45 F HA 0.882 5.411 4.527 0.002 0.000 0.314 45 F C -0.660 175.347 175.800 0.345 0.000 1.069 45 F CA -1.556 56.570 58.000 0.210 0.000 0.931 45 F CB 2.186 41.302 39.000 0.193 0.000 1.260 45 F HN 0.322 nan 8.300 nan 0.000 0.465 46 K N 1.898 122.649 120.400 0.585 0.000 2.413 46 K HA 0.629 4.950 4.320 0.002 0.000 0.257 46 K C -0.615 176.211 176.600 0.377 0.000 0.946 46 K CA -0.848 55.671 56.287 0.388 0.000 0.823 46 K CB 2.026 34.658 32.500 0.221 0.000 1.109 46 K HN 1.075 nan 8.250 nan 0.000 0.427 47 G N 1.980 110.997 108.800 0.362 0.000 2.452 47 G HA2 0.446 4.407 3.960 0.002 0.000 0.324 47 G HA3 0.446 4.407 3.960 0.002 0.000 0.324 47 G C -1.291 173.745 174.900 0.225 0.000 1.214 47 G CA -0.261 44.989 45.100 0.250 0.000 0.947 47 G HN 0.559 nan 8.290 nan 0.000 0.478 48 E N 0.086 120.395 120.200 0.182 0.000 2.304 48 E HA 0.521 4.872 4.350 0.002 0.000 0.277 48 E C -1.534 175.149 176.600 0.137 0.000 0.898 48 E CA -0.613 55.892 56.400 0.174 0.000 0.764 48 E CB 2.414 32.197 29.700 0.138 0.000 1.216 48 E HN 0.441 nan 8.360 nan 0.000 0.419 49 T N 2.892 117.524 114.554 0.131 0.000 2.881 49 T HA 0.223 4.574 4.350 0.002 0.000 0.290 49 T C -1.116 173.632 174.700 0.079 0.000 1.000 49 T CA -0.665 61.494 62.100 0.098 0.000 0.978 49 T CB 1.347 70.269 68.868 0.089 0.000 0.997 49 T HN 0.313 nan 8.240 nan 0.000 0.443 50 Q N 5.054 124.888 119.800 0.056 0.000 2.402 50 Q HA 0.279 4.620 4.340 0.002 0.000 0.238 50 Q C 1.089 177.105 176.000 0.027 0.000 1.126 50 Q CA -0.000 55.823 55.803 0.034 0.000 0.904 50 Q CB 0.689 29.440 28.738 0.020 0.000 1.357 50 Q HN 0.761 nan 8.270 nan 0.000 0.491 51 I N 1.594 122.178 120.570 0.024 0.000 2.406 51 I HA -0.232 3.939 4.170 0.002 0.000 0.249 51 I C 0.562 176.681 176.117 0.003 0.000 1.122 51 I CA 0.929 62.242 61.300 0.021 0.000 1.431 51 I CB 0.140 38.158 38.000 0.030 0.000 1.087 51 I HN 0.558 nan 8.210 nan 0.000 0.424 52 N N -2.689 115.998 118.700 -0.021 0.000 3.441 52 N HA 0.098 4.840 4.740 0.002 0.000 0.313 52 N C 0.251 175.729 175.510 -0.053 0.000 1.526 52 N CA -0.209 52.822 53.050 -0.030 0.000 0.871 52 N CB 0.309 38.779 38.487 -0.029 0.000 1.779 52 N HN -0.287 nan 8.380 nan 0.000 0.529 53 S N -0.867 114.803 115.700 -0.050 0.000 2.402 53 S HA -0.125 4.346 4.470 0.002 0.000 0.233 53 S C 0.192 174.740 174.600 -0.086 0.000 1.030 53 S CA 1.650 59.820 58.200 -0.050 0.000 1.003 53 S CB -0.485 62.696 63.200 -0.030 0.000 0.813 53 S HN 0.582 nan 8.310 nan 0.000 0.477 54 D N -0.142 120.160 120.400 -0.163 0.000 2.597 54 D HA 0.203 4.845 4.640 0.002 0.000 0.261 54 D C 0.294 176.381 176.300 -0.354 0.000 1.023 54 D CA -0.081 53.751 54.000 -0.280 0.000 0.927 54 D CB -0.243 40.298 40.800 -0.432 0.000 1.168 54 D HN 0.213 nan 8.370 nan 0.000 0.491 55 L N 1.890 122.895 121.223 -0.363 0.000 2.360 55 L HA 0.247 4.588 4.340 0.002 0.000 0.276 55 L C -0.531 176.307 176.870 -0.055 0.000 1.121 55 L CA 0.674 55.376 54.840 -0.231 0.000 0.845 55 L CB 0.983 42.949 42.059 -0.155 0.000 1.143 55 L HN -0.199 nan 8.230 nan 0.000 0.452 56 T N 4.144 118.713 114.554 0.025 0.000 2.841 56 T HA 0.658 5.009 4.350 0.002 0.000 0.285 56 T C -0.002 174.816 174.700 0.198 0.000 0.991 56 T CA -0.468 61.691 62.100 0.098 0.000 0.966 56 T CB 1.459 70.382 68.868 0.092 0.000 0.962 56 T HN 0.801 nan 8.240 nan 0.000 0.438 57 G N 2.037 110.945 108.800 0.180 0.000 2.389 57 G HA2 0.690 4.652 3.960 0.002 0.000 0.317 57 G HA3 0.690 4.652 3.960 0.002 0.000 0.317 57 G C -1.299 173.765 174.900 0.274 0.000 1.137 57 G CA -0.718 44.490 45.100 0.181 0.000 0.870 57 G HN 0.754 nan 8.290 nan 0.000 0.496 58 Y N -0.927 119.444 120.300 0.119 0.000 2.571 58 Y HA 0.803 5.354 4.550 0.002 0.000 0.341 58 Y C -0.085 175.901 175.900 0.143 0.000 1.076 58 Y CA -1.363 56.817 58.100 0.132 0.000 1.029 58 Y CB 1.565 40.112 38.460 0.144 0.000 1.308 58 Y HN 0.876 nan 8.280 nan 0.000 0.461 59 G N 1.324 110.271 108.800 0.244 0.000 2.733 59 G HA2 0.542 4.503 3.960 0.002 0.000 0.297 59 G HA3 0.542 4.503 3.960 0.002 0.000 0.297 59 G C -2.460 172.477 174.900 0.062 0.000 1.422 59 G CA -0.960 44.209 45.100 0.116 0.000 0.942 59 G HN 0.903 nan 8.290 nan 0.000 0.510 60 Q N -0.195 119.405 119.800 -0.333 0.000 2.391 60 Q HA 0.570 4.911 4.340 0.002 0.000 0.279 60 Q C -2.379 173.248 176.000 -0.622 0.000 1.028 60 Q CA -0.973 54.535 55.803 -0.492 0.000 0.836 60 Q CB 2.883 31.287 28.738 -0.557 0.000 1.414 60 Q HN 0.703 nan 8.270 nan 0.000 0.397 61 W N 2.846 123.576 121.300 -0.950 0.000 3.274 61 W HA 0.579 5.240 4.660 0.002 0.000 0.327 61 W C -1.998 174.213 176.519 -0.513 0.000 1.172 61 W CA -0.226 56.664 57.345 -0.758 0.000 1.217 61 W CB 1.649 30.517 29.460 -0.987 0.000 1.376 61 W HN 0.737 nan 8.180 nan 0.000 0.507 62 E N 4.510 124.023 120.200 -1.144 0.000 2.308 62 E HA 0.361 4.713 4.350 0.002 0.000 0.275 62 E C -2.310 173.606 176.600 -1.140 0.000 0.890 62 E CA -0.804 54.997 56.400 -0.999 0.000 0.754 62 E CB 2.297 31.775 29.700 -0.370 0.000 1.207 62 E HN 0.495 nan 8.360 nan 0.000 0.426 63 Y N 2.526 122.119 120.300 -1.179 0.000 2.536 63 Y HA 0.425 4.976 4.550 0.002 0.000 0.347 63 Y C -1.103 174.444 175.900 -0.588 0.000 1.000 63 Y CA -0.876 56.691 58.100 -0.887 0.000 1.051 63 Y CB 1.915 39.791 38.460 -0.974 0.000 1.259 63 Y HN 0.615 nan 8.280 nan 0.000 0.468 64 N N 3.625 121.798 118.700 -0.878 0.000 2.476 64 N HA 0.402 5.144 4.740 0.002 0.000 0.257 64 N C -2.101 173.113 175.510 -0.493 0.000 0.970 64 N CA -0.327 52.432 53.050 -0.485 0.000 0.938 64 N CB 0.492 38.733 38.487 -0.410 0.000 1.144 64 N HN 0.363 nan 8.380 nan 0.000 0.500 65 F N 1.582 121.601 119.950 0.114 0.000 2.415 65 F HA 0.378 4.907 4.527 0.002 0.000 0.348 65 F C 0.632 176.502 175.800 0.117 0.000 1.119 65 F CA -0.873 57.224 58.000 0.161 0.000 1.069 65 F CB 1.352 40.471 39.000 0.199 0.000 1.124 65 F HN 0.214 nan 8.300 nan 0.000 0.472 66 Q N 1.551 121.490 119.800 0.231 0.000 2.299 66 Q HA 0.294 4.635 4.340 0.002 0.000 0.246 66 Q C 0.890 176.974 176.000 0.140 0.000 0.935 66 Q CA 0.016 55.914 55.803 0.159 0.000 0.887 66 Q CB 1.677 30.450 28.738 0.059 0.000 1.223 66 Q HN 0.986 nan 8.270 nan 0.000 0.439 67 G N 1.420 110.281 108.800 0.102 0.000 3.020 67 G HA2 -0.111 3.851 3.960 0.002 0.000 0.217 67 G HA3 -0.111 3.851 3.960 0.002 0.000 0.217 67 G C 0.628 175.536 174.900 0.013 0.000 1.144 67 G CA -0.097 45.033 45.100 0.049 0.000 0.760 67 G HN 0.605 nan 8.290 nan 0.000 0.548 68 N N 0.789 119.488 118.700 -0.001 0.000 2.314 68 N HA 0.059 4.800 4.740 0.002 0.000 0.200 68 N C -0.300 175.190 175.510 -0.033 0.000 1.135 68 N CA -0.408 52.618 53.050 -0.040 0.000 0.835 68 N CB -0.145 38.290 38.487 -0.088 0.000 0.989 68 N HN 0.014 nan 8.380 nan 0.000 0.478 69 N N 0.227 118.922 118.700 -0.008 0.000 2.466 69 N HA 0.175 4.917 4.740 0.002 0.000 0.294 69 N C -0.068 175.442 175.510 0.000 0.000 1.129 69 N CA -0.488 52.559 53.050 -0.005 0.000 0.931 69 N CB 1.618 40.111 38.487 0.009 0.000 1.193 69 N HN 0.280 nan 8.380 nan 0.000 0.500 70 S N -0.397 115.302 115.700 -0.002 0.000 2.624 70 S HA 0.148 4.619 4.470 0.002 0.000 0.263 70 S C 0.665 175.269 174.600 0.006 0.000 1.287 70 S CA -0.310 57.889 58.200 -0.001 0.000 0.990 70 S CB 0.789 63.987 63.200 -0.003 0.000 0.950 70 S HN 0.526 nan 8.310 nan 0.000 0.561 71 E N 0.438 120.641 120.200 0.004 0.000 2.502 71 E HA 0.127 4.478 4.350 0.002 0.000 0.194 71 E C 1.193 177.797 176.600 0.007 0.000 1.062 71 E CA 0.141 56.545 56.400 0.007 0.000 0.867 71 E CB -0.217 29.484 29.700 0.002 0.000 0.888 71 E HN 0.748 nan 8.360 nan 0.000 0.510 72 G N 0.512 109.315 108.800 0.005 0.000 2.624 72 G HA2 0.187 4.148 3.960 0.002 0.000 0.217 72 G HA3 0.187 4.148 3.960 0.002 0.000 0.217 72 G C 1.022 175.926 174.900 0.006 0.000 1.506 72 G CA 0.235 45.337 45.100 0.004 0.000 1.072 72 G HN 0.173 nan 8.290 nan 0.000 0.568 73 A N -0.235 122.587 122.820 0.003 0.000 2.125 73 A HA -0.012 4.309 4.320 0.002 0.000 0.219 73 A C 1.785 179.371 177.584 0.004 0.000 1.156 73 A CA 2.143 54.182 52.037 0.003 0.000 0.671 73 A CB -0.359 18.641 19.000 -0.000 0.000 0.794 73 A HN 0.643 nan 8.150 nan 0.000 0.459 74 D N -1.071 119.330 120.400 0.003 0.000 2.369 74 D HA 0.286 4.927 4.640 0.002 0.000 0.211 74 D C 1.450 177.756 176.300 0.009 0.000 1.077 74 D CA 0.678 54.678 54.000 0.001 0.000 0.842 74 D CB -0.145 40.651 40.800 -0.007 0.000 0.947 74 D HN 0.264 nan 8.370 nan 0.000 0.509 75 A N 0.873 123.704 122.820 0.018 0.000 2.042 75 A HA -0.226 4.095 4.320 0.002 0.000 0.222 75 A C 2.070 179.685 177.584 0.052 0.000 1.167 75 A CA 1.370 53.427 52.037 0.033 0.000 0.649 75 A CB -0.285 18.737 19.000 0.037 0.000 0.809 75 A HN 0.178 nan 8.150 nan 0.000 0.457 76 Q N -0.536 119.290 119.800 0.044 0.000 2.282 76 Q HA 0.060 4.401 4.340 0.002 0.000 0.206 76 Q C -0.086 175.928 176.000 0.023 0.000 0.878 76 Q CA 0.220 56.057 55.803 0.057 0.000 0.944 76 Q CB -0.180 28.592 28.738 0.057 0.000 1.100 76 Q HN 0.550 nan 8.270 nan 0.000 0.509 77 T N 1.009 115.565 114.554 0.004 0.000 2.822 77 T HA 0.216 4.567 4.350 0.002 0.000 0.288 77 T C 1.214 175.889 174.700 -0.041 0.000 0.991 77 T CA 1.159 63.245 62.100 -0.023 0.000 1.176 77 T CB 0.405 69.256 68.868 -0.028 0.000 0.951 77 T HN 0.576 nan 8.240 nan 0.000 0.526 78 G N 3.629 112.387 108.800 -0.071 0.000 2.199 78 G HA2 -0.270 3.692 3.960 0.002 0.000 0.254 78 G HA3 -0.270 3.692 3.960 0.002 0.000 0.254 78 G C 0.174 174.981 174.900 -0.154 0.000 0.982 78 G CA -0.415 44.618 45.100 -0.110 0.000 0.632 78 G HN 0.666 nan 8.290 nan 0.000 0.529 79 N N 1.756 120.382 118.700 -0.124 0.000 2.518 79 N HA 0.541 5.282 4.740 0.002 0.000 0.266 79 N C 0.350 175.638 175.510 -0.370 0.000 1.196 79 N CA 0.766 53.681 53.050 -0.226 0.000 0.947 79 N CB 0.892 39.379 38.487 0.000 0.000 1.098 79 N HN 0.841 nan 8.380 nan 0.000 0.450 80 K N -1.268 118.641 120.400 -0.818 0.000 2.660 80 K HA 0.271 4.593 4.320 0.002 0.000 0.285 80 K C -1.496 174.433 176.600 -1.119 0.000 0.997 80 K CA -0.739 55.134 56.287 -0.691 0.000 0.861 80 K CB 0.192 32.447 32.500 -0.409 0.000 1.469 80 K HN 0.253 nan 8.250 nan 0.000 0.395 81 T N 2.033 116.291 114.554 -0.493 0.000 2.780 81 T HA 0.266 4.617 4.350 0.002 0.000 0.294 81 T C 1.052 175.551 174.700 -0.335 0.000 0.949 81 T CA -0.401 61.522 62.100 -0.296 0.000 1.074 81 T CB 1.124 70.035 68.868 0.073 0.000 0.910 81 T HN 0.468 nan 8.240 nan 0.000 0.501 82 R N 1.812 122.074 120.500 -0.397 0.000 2.090 82 R HA 0.300 4.641 4.340 0.002 0.000 0.219 82 R C 0.098 176.236 176.300 -0.271 0.000 1.100 82 R CA 0.722 56.622 56.100 -0.334 0.000 0.991 82 R CB 0.156 30.264 30.300 -0.319 0.000 0.893 82 R HN 0.477 nan 8.270 nan 0.000 0.443 83 L N -1.085 119.991 121.223 -0.245 0.000 2.434 83 L HA 0.699 5.041 4.340 0.002 0.000 0.260 83 L C -1.411 175.399 176.870 -0.100 0.000 0.983 83 L CA -1.117 53.659 54.840 -0.107 0.000 0.820 83 L CB 2.475 44.536 42.059 0.002 0.000 1.361 83 L HN -0.082 nan 8.230 nan 0.000 0.410 84 A N 2.751 125.584 122.820 0.021 0.000 2.522 84 A HA 0.754 5.075 4.320 0.002 0.000 0.290 84 A C -1.300 176.323 177.584 0.064 0.000 1.047 84 A CA -0.381 51.661 52.037 0.008 0.000 0.935 84 A CB 0.560 19.648 19.000 0.146 0.000 1.451 84 A HN 0.671 nan 8.150 nan 0.000 0.398 85 F N -0.321 119.630 119.950 0.002 0.000 2.741 85 F HA 0.950 5.478 4.527 0.002 0.000 0.313 85 F C -0.334 175.455 175.800 -0.018 0.000 1.153 85 F CA -0.746 57.231 58.000 -0.037 0.000 0.931 85 F CB 1.037 39.998 39.000 -0.066 0.000 1.335 85 F HN 1.122 nan 8.300 nan 0.000 0.460 86 A N 0.261 123.191 122.820 0.183 0.000 2.515 86 A HA 1.018 5.340 4.320 0.002 0.000 0.296 86 A C -0.646 176.806 177.584 -0.221 0.000 1.094 86 A CA -0.376 51.647 52.037 -0.023 0.000 0.718 86 A CB 1.478 20.473 19.000 -0.009 0.000 1.307 86 A HN 2.039 nan 8.150 nan 0.000 0.408 87 G N -0.709 107.680 108.800 -0.685 0.000 2.600 87 G HA2 0.614 4.575 3.960 0.002 0.000 0.293 87 G HA3 0.614 4.575 3.960 0.002 0.000 0.293 87 G C -1.846 172.690 174.900 -0.606 0.000 1.408 87 G CA -0.582 44.016 45.100 -0.837 0.000 0.782 87 G HN 0.821 nan 8.290 nan 0.000 0.482 88 L N -0.357 120.845 121.223 -0.035 0.000 2.393 88 L HA 0.710 5.051 4.340 0.002 0.000 0.260 88 L C -0.643 176.488 176.870 0.435 0.000 1.002 88 L CA -0.958 54.030 54.840 0.245 0.000 0.818 88 L CB 2.872 45.064 42.059 0.222 0.000 1.369 88 L HN 0.576 nan 8.230 nan 0.000 0.412 89 K N 1.386 121.995 120.400 0.347 0.000 2.541 89 K HA 0.403 4.724 4.320 0.002 0.000 0.250 89 K C -2.035 174.663 176.600 0.163 0.000 0.950 89 K CA -0.507 55.929 56.287 0.247 0.000 0.805 89 K CB 1.787 34.380 32.500 0.155 0.000 1.166 89 K HN 0.474 nan 8.250 nan 0.000 0.430 90 Y N 2.849 123.196 120.300 0.078 0.000 2.334 90 Y HA 0.436 4.987 4.550 0.002 0.000 0.336 90 Y C -0.106 175.796 175.900 0.003 0.000 0.960 90 Y CA -0.706 57.420 58.100 0.044 0.000 1.164 90 Y CB 1.486 39.971 38.460 0.043 0.000 1.155 90 Y HN 0.803 nan 8.280 nan 0.000 0.478 91 A N 4.800 127.621 122.820 0.001 0.000 2.583 91 A HA -0.027 4.294 4.320 0.002 0.000 0.249 91 A C 0.874 178.514 177.584 0.093 0.000 1.035 91 A CA 1.237 53.292 52.037 0.029 0.000 0.777 91 A CB -0.353 18.636 19.000 -0.017 0.000 0.942 91 A HN 1.040 nan 8.150 nan 0.000 0.516 92 D N 0.191 120.604 120.400 0.021 0.000 2.758 92 D HA -0.204 4.437 4.640 0.002 0.000 0.191 92 D C 0.980 177.164 176.300 -0.192 0.000 1.036 92 D CA 1.675 55.660 54.000 -0.026 0.000 1.030 92 D CB -1.387 39.441 40.800 0.047 0.000 1.109 92 D HN 0.474 nan 8.370 nan 0.000 0.430 93 V N -0.527 119.295 119.914 -0.154 0.000 2.878 93 V HA 0.394 4.515 4.120 0.002 0.000 0.250 93 V C 1.626 177.528 176.094 -0.320 0.000 1.075 93 V CA 1.639 63.728 62.300 -0.352 0.000 1.096 93 V CB 0.363 32.113 31.823 -0.122 0.000 0.724 93 V HN 0.633 nan 8.190 nan 0.000 0.467 94 G N 0.318 109.031 108.800 -0.145 0.000 2.280 94 G HA2 0.207 4.168 3.960 0.002 0.000 0.277 94 G HA3 0.207 4.168 3.960 0.002 0.000 0.277 94 G C -0.544 174.356 174.900 0.001 0.000 1.288 94 G CA -0.097 44.896 45.100 -0.179 0.000 1.075 94 G HN 1.081 nan 8.290 nan 0.000 0.480 95 S N -1.287 114.402 115.700 -0.018 0.000 2.566 95 S HA 0.681 5.152 4.470 0.002 0.000 0.273 95 S C -1.388 173.413 174.600 0.335 0.000 1.157 95 S CA -0.480 57.835 58.200 0.192 0.000 0.938 95 S CB 1.935 65.203 63.200 0.112 0.000 1.087 95 S HN 1.917 nan 8.310 nan 0.000 0.474 96 F N 3.057 123.174 119.950 0.280 0.000 2.444 96 F HA 0.688 5.216 4.527 0.002 0.000 0.342 96 F C -1.092 174.842 175.800 0.222 0.000 1.121 96 F CA -0.817 57.346 58.000 0.271 0.000 0.997 96 F CB 1.366 40.523 39.000 0.262 0.000 1.130 96 F HN 0.835 nan 8.300 nan 0.000 0.454 97 D N 4.258 124.335 120.400 -0.539 0.000 2.896 97 D HA 0.326 4.967 4.640 0.002 0.000 0.241 97 D C -1.878 174.109 176.300 -0.522 0.000 1.188 97 D CA -0.520 53.195 54.000 -0.475 0.000 0.879 97 D CB 1.531 42.256 40.800 -0.124 0.000 1.553 97 D HN 0.411 nan 8.370 nan 0.000 0.515 98 Y N 1.639 121.660 120.300 -0.465 0.000 2.468 98 Y HA 0.746 5.297 4.550 0.002 0.000 0.342 98 Y C 0.458 176.351 175.900 -0.011 0.000 1.021 98 Y CA 0.518 58.488 58.100 -0.217 0.000 1.079 98 Y CB 1.874 40.253 38.460 -0.135 0.000 1.226 98 Y HN 0.941 nan 8.280 nan 0.000 0.460 99 G N 3.838 112.093 108.800 -0.909 0.000 2.278 99 G HA2 -0.001 3.960 3.960 0.002 0.000 0.265 99 G HA3 -0.001 3.960 3.960 0.002 0.000 0.265 99 G C -1.629 173.054 174.900 -0.363 0.000 1.329 99 G CA -1.058 43.702 45.100 -0.567 0.000 1.017 99 G HN 0.792 nan 8.290 nan 0.000 0.472 100 R N 0.932 121.347 120.500 -0.142 0.000 2.296 100 R HA 0.531 4.872 4.340 0.002 0.000 0.323 100 R C -0.342 175.944 176.300 -0.023 0.000 1.067 100 R CA -0.085 55.951 56.100 -0.107 0.000 0.946 100 R CB 0.109 30.356 30.300 -0.089 0.000 0.991 100 R HN 0.613 nan 8.270 nan 0.000 0.448 101 N N 2.589 121.209 118.700 -0.134 0.000 3.243 101 N HA 0.186 4.927 4.740 0.002 0.000 0.280 101 N C -1.726 173.645 175.510 -0.231 0.000 1.545 101 N CA -0.698 52.257 53.050 -0.159 0.000 0.854 101 N CB 0.616 38.914 38.487 -0.316 0.000 1.612 101 N HN 0.323 nan 8.380 nan 0.000 0.577 102 Y N 0.469 120.676 120.300 -0.156 0.000 2.359 102 Y HA 0.370 4.922 4.550 0.002 0.000 0.330 102 Y C 1.531 177.412 175.900 -0.032 0.000 1.143 102 Y CA 0.352 58.367 58.100 -0.140 0.000 1.318 102 Y CB 0.544 38.890 38.460 -0.190 0.000 1.234 102 Y HN 0.455 nan 8.280 nan 0.000 0.522 103 G N 1.451 110.358 108.800 0.179 0.000 2.483 103 G HA2 0.285 4.247 3.960 0.002 0.000 0.248 103 G HA3 0.285 4.247 3.960 0.002 0.000 0.248 103 G C 0.931 176.024 174.900 0.322 0.000 1.248 103 G CA -0.246 45.008 45.100 0.256 0.000 0.838 103 G HN 0.761 nan 8.290 nan 0.000 0.566 104 V N 1.420 121.519 119.914 0.308 0.000 2.380 104 V HA -0.194 3.927 4.120 0.002 0.000 0.251 104 V C 2.643 178.842 176.094 0.175 0.000 1.063 104 V CA 1.767 64.181 62.300 0.190 0.000 1.055 104 V CB -1.091 30.790 31.823 0.098 0.000 0.657 104 V HN 0.417 nan 8.190 nan 0.000 0.455 105 V N -0.658 119.379 119.914 0.206 0.000 3.026 105 V HA -0.202 3.919 4.120 0.002 0.000 0.265 105 V C 2.258 178.443 176.094 0.151 0.000 1.121 105 V CA 1.933 64.325 62.300 0.153 0.000 1.142 105 V CB -1.375 30.540 31.823 0.153 0.000 0.730 105 V HN 0.668 nan 8.190 nan 0.000 0.503 106 Y N 1.423 121.789 120.300 0.111 0.000 2.293 106 Y HA -0.196 4.355 4.550 0.002 0.000 0.291 106 Y C 2.245 178.145 175.900 0.001 0.000 1.137 106 Y CA 1.556 59.700 58.100 0.074 0.000 1.202 106 Y CB -0.136 38.410 38.460 0.143 0.000 0.990 106 Y HN 0.327 nan 8.280 nan 0.000 0.537 107 D N 0.157 120.588 120.400 0.052 0.000 2.157 107 D HA -0.307 4.334 4.640 0.002 0.000 0.191 107 D C 2.199 178.381 176.300 -0.197 0.000 1.004 107 D CA 1.874 55.847 54.000 -0.044 0.000 0.854 107 D CB -0.579 40.226 40.800 0.008 0.000 0.936 107 D HN 0.497 nan 8.370 nan 0.000 0.446 108 A N 0.295 122.998 122.820 -0.194 0.000 1.855 108 A HA -0.016 4.305 4.320 0.002 0.000 0.213 108 A C 2.403 179.798 177.584 -0.314 0.000 1.195 108 A CA 0.589 52.446 52.037 -0.299 0.000 0.610 108 A CB -0.823 18.093 19.000 -0.140 0.000 0.837 108 A HN 0.209 nan 8.150 nan 0.000 0.444 109 L N -0.073 120.987 121.223 -0.271 0.000 2.349 109 L HA -0.149 4.192 4.340 0.002 0.000 0.220 109 L C 2.584 179.218 176.870 -0.393 0.000 1.130 109 L CA 0.692 55.370 54.840 -0.270 0.000 0.791 109 L CB -0.477 41.469 42.059 -0.189 0.000 0.918 109 L HN 0.537 nan 8.230 nan 0.000 0.444 110 G N -1.393 107.028 108.800 -0.633 0.000 2.422 110 G HA2 -0.285 3.677 3.960 0.002 0.000 0.218 110 G HA3 -0.285 3.677 3.960 0.002 0.000 0.218 110 G C 1.232 176.113 174.900 -0.032 0.000 1.140 110 G CA 0.159 44.933 45.100 -0.542 0.000 0.775 110 G HN 0.212 nan 8.290 nan 0.000 0.545 111 Y N 2.090 122.315 120.300 -0.125 0.000 2.173 111 Y HA -0.204 4.347 4.550 0.002 0.000 0.282 111 Y C 3.020 178.984 175.900 0.106 0.000 1.192 111 Y CA 1.466 59.584 58.100 0.030 0.000 1.176 111 Y CB -0.845 37.627 38.460 0.019 0.000 0.969 111 Y HN 0.335 nan 8.280 nan 0.000 0.519 112 T N -3.696 110.968 114.554 0.183 0.000 3.176 112 T HA 0.113 4.464 4.350 0.002 0.000 0.263 112 T C 0.561 175.304 174.700 0.072 0.000 1.021 112 T CA 0.139 62.322 62.100 0.137 0.000 0.905 112 T CB 0.038 68.969 68.868 0.105 0.000 1.057 112 T HN -0.015 nan 8.240 nan 0.000 0.558 113 D N 1.098 121.518 120.400 0.033 0.000 2.706 113 D HA 0.235 4.876 4.640 0.002 0.000 0.236 113 D C 0.956 177.247 176.300 -0.014 0.000 1.231 113 D CA -0.222 53.795 54.000 0.028 0.000 0.828 113 D CB 0.084 40.916 40.800 0.054 0.000 1.015 113 D HN 0.245 nan 8.370 nan 0.000 0.484 114 M N -0.085 119.488 119.600 -0.045 0.000 2.428 114 M HA 0.162 4.643 4.480 0.002 0.000 0.239 114 M C 0.600 176.847 176.300 -0.088 0.000 1.121 114 M CA -0.008 55.209 55.300 -0.138 0.000 1.019 114 M CB -0.140 32.269 32.600 -0.319 0.000 1.485 114 M HN 0.021 nan 8.290 nan 0.000 0.484 115 L N 1.077 122.280 121.223 -0.033 0.000 2.464 115 L HA 0.056 4.397 4.340 0.002 0.000 0.264 115 L C -0.898 175.887 176.870 -0.142 0.000 1.199 115 L CA -1.239 53.583 54.840 -0.031 0.000 0.818 115 L CB -0.236 41.853 42.059 0.050 0.000 1.102 115 L HN -0.022 nan 8.230 nan 0.000 0.473 116 P HA -0.126 nan 4.420 nan 0.000 0.216 116 P C 0.796 177.582 177.300 -0.857 0.000 1.153 116 P CA 0.959 63.743 63.100 -0.527 0.000 0.844 116 P CB 0.409 31.851 31.700 -0.430 0.000 0.787 117 E N -2.442 117.377 120.200 -0.635 0.000 2.444 117 E HA 0.174 4.526 4.350 0.002 0.000 0.203 117 E C 0.506 176.730 176.600 -0.627 0.000 0.847 117 E CA 0.225 56.191 56.400 -0.723 0.000 1.142 117 E CB -0.110 29.013 29.700 -0.961 0.000 1.125 117 E HN -0.040 nan 8.360 nan 0.000 0.521 118 F N 0.152 120.078 119.950 -0.039 0.000 2.476 118 F HA 0.741 5.269 4.527 0.002 0.000 0.358 118 F C 1.191 177.018 175.800 0.046 0.000 1.091 118 F CA 0.037 58.051 58.000 0.023 0.000 1.131 118 F CB 0.205 39.233 39.000 0.047 0.000 1.653 118 F HN 0.148 nan 8.300 nan 0.000 0.518 119 G N -1.235 107.780 108.800 0.358 0.000 2.592 119 G HA2 0.397 4.359 3.960 0.002 0.000 0.684 119 G HA3 0.397 4.359 3.960 0.002 0.000 0.684 119 G C 0.223 175.225 174.900 0.171 0.000 1.291 119 G CA -0.212 45.051 45.100 0.273 0.000 0.891 119 G HN 1.745 nan 8.290 nan 0.000 0.544 120 G N -0.731 108.136 108.800 0.111 0.000 2.424 120 G HA2 -0.125 3.836 3.960 0.002 0.000 0.294 120 G HA3 -0.125 3.836 3.960 0.002 0.000 0.294 120 G C 0.640 175.536 174.900 -0.006 0.000 0.939 120 G CA 1.394 46.523 45.100 0.049 0.000 1.143 120 G HN 1.293 nan 8.290 nan 0.000 0.507 121 D N -0.527 119.869 120.400 -0.006 0.000 2.351 121 D HA -0.024 4.618 4.640 0.002 0.000 0.216 121 D C 2.569 178.629 176.300 -0.402 0.000 0.968 121 D CA 1.752 55.690 54.000 -0.102 0.000 0.899 121 D CB 0.053 40.882 40.800 0.050 0.000 0.907 121 D HN 0.629 nan 8.370 nan 0.000 0.514 122 T N -2.854 111.541 114.554 -0.265 0.000 3.065 122 T HA 0.256 4.607 4.350 0.002 0.000 0.252 122 T C 1.286 175.884 174.700 -0.170 0.000 1.099 122 T CA 0.005 61.966 62.100 -0.232 0.000 1.063 122 T CB 0.170 69.021 68.868 -0.028 0.000 0.948 122 T HN 0.059 nan 8.240 nan 0.000 0.506 123 A N 1.509 124.258 122.820 -0.119 0.000 3.063 123 A HA 0.487 4.808 4.320 0.002 0.000 0.263 123 A C -0.613 176.980 177.584 0.015 0.000 1.736 123 A CA -0.714 51.382 52.037 0.098 0.000 1.408 123 A CB -1.334 17.862 19.000 0.326 0.000 1.108 123 A HN 0.553 nan 8.150 nan 0.000 0.621 124 Y N 0.721 121.074 120.300 0.088 0.000 2.425 124 Y HA 0.165 4.717 4.550 0.002 0.000 0.331 124 Y C 1.245 177.135 175.900 -0.016 0.000 1.157 124 Y CA 0.375 58.495 58.100 0.034 0.000 1.372 124 Y CB 0.761 39.248 38.460 0.044 0.000 1.253 124 Y HN 0.468 nan 8.280 nan 0.000 0.536 125 S N 3.556 119.306 115.700 0.084 0.000 2.537 125 S HA -0.033 4.438 4.470 0.002 0.000 0.286 125 S C 0.126 174.702 174.600 -0.039 0.000 1.299 125 S CA -0.226 57.950 58.200 -0.039 0.000 1.067 125 S CB -0.028 63.115 63.200 -0.095 0.000 0.864 125 S HN 0.811 nan 8.310 nan 0.000 0.494 126 D N 0.852 121.187 120.400 -0.109 0.000 2.945 126 D HA -0.161 4.481 4.640 0.002 0.000 0.225 126 D C -0.515 175.670 176.300 -0.192 0.000 1.158 126 D CA 0.912 54.816 54.000 -0.160 0.000 0.805 126 D CB -0.824 39.885 40.800 -0.151 0.000 1.098 126 D HN 0.668 nan 8.370 nan 0.000 0.426 127 D N -0.790 119.551 120.400 -0.099 0.000 2.736 127 D HA 0.343 4.984 4.640 0.002 0.000 0.293 127 D C 0.835 177.145 176.300 0.017 0.000 1.241 127 D CA -0.459 53.510 54.000 -0.052 0.000 0.965 127 D CB -0.147 40.737 40.800 0.141 0.000 0.992 127 D HN 0.003 nan 8.370 nan 0.000 0.510 128 F N -0.027 119.819 119.950 -0.174 0.000 2.640 128 F HA -0.400 4.128 4.527 0.002 0.000 0.227 128 F C 1.093 176.666 175.800 -0.379 0.000 1.481 128 F CA 1.246 59.021 58.000 -0.375 0.000 1.964 128 F CB -1.198 37.611 39.000 -0.320 0.000 0.564 128 F HN 0.179 nan 8.300 nan 0.000 0.224 129 F N 0.486 120.572 119.950 0.227 0.000 2.664 129 F HA 0.321 4.849 4.527 0.002 0.000 0.301 129 F C 1.442 177.334 175.800 0.153 0.000 1.126 129 F CA 0.430 58.511 58.000 0.136 0.000 1.373 129 F CB -0.154 38.893 39.000 0.079 0.000 1.042 129 F HN 0.226 nan 8.300 nan 0.000 0.535 130 V N -3.510 116.580 119.914 0.294 0.000 3.523 130 V HA 0.644 4.765 4.120 0.002 0.000 0.255 130 V C 0.911 177.204 176.094 0.331 0.000 1.226 130 V CA 0.682 63.167 62.300 0.308 0.000 1.092 130 V CB -0.110 31.879 31.823 0.277 0.000 0.817 130 V HN 0.107 nan 8.190 nan 0.000 0.458 131 G N -0.123 108.784 108.800 0.179 0.000 3.086 131 G HA2 0.535 4.497 3.960 0.002 0.000 0.282 131 G HA3 0.535 4.497 3.960 0.002 0.000 0.282 131 G C -1.099 173.676 174.900 -0.208 0.000 1.343 131 G CA -1.409 43.709 45.100 0.030 0.000 0.895 131 G HN 0.230 nan 8.290 nan 0.000 0.557 132 R N -0.392 119.812 120.500 -0.493 0.000 2.484 132 R HA 0.382 4.723 4.340 0.002 0.000 0.293 132 R C -0.003 176.101 176.300 -0.326 0.000 1.023 132 R CA 0.093 55.824 56.100 -0.615 0.000 1.037 132 R CB 0.587 30.480 30.300 -0.680 0.000 0.951 132 R HN 0.495 nan 8.270 nan 0.000 0.418 133 V N -0.830 118.921 119.914 -0.272 0.000 3.160 133 V HA 0.797 4.918 4.120 0.002 0.000 0.310 133 V C 0.115 176.096 176.094 -0.187 0.000 1.181 133 V CA -1.170 61.005 62.300 -0.210 0.000 1.047 133 V CB 1.997 33.702 31.823 -0.196 0.000 1.068 133 V HN 0.748 nan 8.190 nan 0.000 0.441 134 G N -0.152 108.548 108.800 -0.167 0.000 2.356 134 G HA2 0.598 4.559 3.960 0.002 0.000 0.298 134 G HA3 0.598 4.559 3.960 0.002 0.000 0.298 134 G C 0.768 175.586 174.900 -0.136 0.000 1.145 134 G CA -0.121 44.892 45.100 -0.146 0.000 0.850 134 G HN 2.447 nan 8.290 nan 0.000 0.487 135 G N -0.253 108.418 108.800 -0.214 0.000 2.324 135 G HA2 0.091 4.052 3.960 0.002 0.000 0.292 135 G HA3 0.091 4.052 3.960 0.002 0.000 0.292 135 G C 0.062 174.931 174.900 -0.051 0.000 1.079 135 G CA 0.204 45.160 45.100 -0.242 0.000 1.026 135 G HN 1.893 nan 8.290 nan 0.000 0.506 136 V N -1.983 117.833 119.914 -0.163 0.000 2.357 136 V HA 0.892 5.013 4.120 0.002 0.000 0.284 136 V C 0.585 176.800 176.094 0.201 0.000 1.018 136 V CA -0.834 61.514 62.300 0.080 0.000 0.841 136 V CB 1.302 33.135 31.823 0.017 0.000 0.991 136 V HN 1.665 nan 8.190 nan 0.000 0.437 137 A N 3.944 127.084 122.820 0.533 0.000 2.409 137 A HA 0.716 5.037 4.320 0.002 0.000 0.267 137 A C 0.485 178.363 177.584 0.489 0.000 1.127 137 A CA -0.105 52.309 52.037 0.628 0.000 0.795 137 A CB 0.144 19.713 19.000 0.948 0.000 1.061 137 A HN 1.000 nan 8.150 nan 0.000 0.502 138 T N 2.561 117.271 114.554 0.260 0.000 2.949 138 T HA 0.397 4.749 4.350 0.002 0.000 0.300 138 T C -1.181 173.734 174.700 0.359 0.000 0.988 138 T CA -0.125 62.096 62.100 0.203 0.000 0.993 138 T CB 0.622 69.503 68.868 0.021 0.000 0.984 138 T HN 0.524 nan 8.240 nan 0.000 0.442 139 Y N 3.848 124.316 120.300 0.281 0.000 2.328 139 Y HA 0.658 5.209 4.550 0.002 0.000 0.337 139 Y C -0.229 175.700 175.900 0.047 0.000 1.008 139 Y CA -1.023 57.233 58.100 0.260 0.000 1.129 139 Y CB 0.788 39.428 38.460 0.300 0.000 1.185 139 Y HN 0.508 nan 8.280 nan 0.000 0.476 140 R N 5.393 125.442 120.500 -0.751 0.000 2.575 140 R HA 0.327 4.668 4.340 0.002 0.000 0.293 140 R C -1.448 174.314 176.300 -0.897 0.000 0.983 140 R CA -0.974 54.710 56.100 -0.693 0.000 0.887 140 R CB 1.846 31.953 30.300 -0.321 0.000 1.184 140 R HN 0.716 nan 8.270 nan 0.000 0.445 141 N N 1.069 119.185 118.700 -0.973 0.000 2.284 141 N HA 0.253 4.994 4.740 0.002 0.000 0.300 141 N C -1.396 173.864 175.510 -0.416 0.000 1.047 141 N CA -0.249 52.315 53.050 -0.810 0.000 0.821 141 N CB 2.251 40.071 38.487 -1.111 0.000 1.337 141 N HN 0.377 nan 8.380 nan 0.000 0.482 142 S N 2.171 117.738 115.700 -0.221 0.000 2.437 142 S HA 0.320 4.791 4.470 0.002 0.000 0.305 142 S C -0.120 174.515 174.600 0.059 0.000 1.109 142 S CA -0.479 57.683 58.200 -0.063 0.000 1.099 142 S CB 0.295 63.455 63.200 -0.067 0.000 1.004 142 S HN 0.708 nan 8.310 nan 0.000 0.475 143 N N 2.113 120.902 118.700 0.148 0.000 2.740 143 N HA -0.210 4.531 4.740 0.002 0.000 0.248 143 N C -0.234 175.503 175.510 0.379 0.000 1.062 143 N CA 0.536 53.727 53.050 0.235 0.000 0.704 143 N CB -1.525 37.062 38.487 0.166 0.000 0.968 143 N HN 0.824 nan 8.380 nan 0.000 0.547 144 F N 0.322 120.468 119.950 0.326 0.000 2.547 144 F HA -0.340 4.188 4.527 0.002 0.000 0.192 144 F C 0.316 176.462 175.800 0.577 0.000 1.038 144 F CA 1.415 59.708 58.000 0.487 0.000 0.852 144 F CB -1.643 37.543 39.000 0.310 0.000 0.753 144 F HN 0.334 nan 8.300 nan 0.000 0.840 145 F N 0.125 120.085 119.950 0.017 0.000 3.074 145 F HA -0.270 4.258 4.527 0.002 0.000 0.289 145 F C 1.494 177.360 175.800 0.109 0.000 0.863 145 F CA 0.695 58.715 58.000 0.033 0.000 1.121 145 F CB -1.455 37.536 39.000 -0.015 0.000 1.169 145 F HN 0.924 nan 8.300 nan 0.000 0.570 146 G N -0.301 108.659 108.800 0.267 0.000 2.159 146 G HA2 -0.332 3.629 3.960 0.002 0.000 0.256 146 G HA3 -0.332 3.629 3.960 0.002 0.000 0.256 146 G C 0.608 175.633 174.900 0.210 0.000 0.977 146 G CA 0.371 45.589 45.100 0.196 0.000 0.652 146 G HN 0.527 nan 8.290 nan 0.000 0.531 147 L N -0.889 120.501 121.223 0.279 0.000 2.537 147 L HA 0.341 4.682 4.340 0.002 0.000 0.224 147 L C 0.552 177.548 176.870 0.209 0.000 1.065 147 L CA 0.361 55.345 54.840 0.240 0.000 0.860 147 L CB 0.532 42.759 42.059 0.279 0.000 1.086 147 L HN 0.101 nan 8.230 nan 0.000 0.482 148 V N -0.015 120.057 119.914 0.263 0.000 2.380 148 V HA 0.280 4.401 4.120 0.002 0.000 0.286 148 V C -0.883 175.362 176.094 0.252 0.000 1.015 148 V CA -0.889 61.546 62.300 0.225 0.000 0.834 148 V CB 1.503 33.445 31.823 0.197 0.000 1.009 148 V HN 0.022 nan 8.190 nan 0.000 0.428 149 D N 4.111 124.641 120.400 0.217 0.000 2.358 149 D HA 0.421 5.062 4.640 0.002 0.000 0.258 149 D C 1.206 177.631 176.300 0.208 0.000 1.223 149 D CA 1.753 55.866 54.000 0.188 0.000 0.886 149 D CB 1.542 42.433 40.800 0.152 0.000 1.120 149 D HN 1.000 nan 8.370 nan 0.000 0.482 150 G N 2.320 111.201 108.800 0.135 0.000 2.213 150 G HA2 -0.254 3.708 3.960 0.002 0.000 0.226 150 G HA3 -0.254 3.708 3.960 0.002 0.000 0.226 150 G C 0.112 175.107 174.900 0.159 0.000 0.992 150 G CA -0.246 44.846 45.100 -0.014 0.000 0.632 150 G HN 0.469 nan 8.290 nan 0.000 0.511 151 L N 2.413 123.859 121.223 0.372 0.000 2.257 151 L HA 0.700 5.041 4.340 0.002 0.000 0.290 151 L C -0.545 176.541 176.870 0.361 0.000 1.044 151 L CA -0.954 54.152 54.840 0.444 0.000 0.810 151 L CB 0.725 43.035 42.059 0.418 0.000 1.193 151 L HN 0.215 nan 8.230 nan 0.000 0.425 152 N N 5.159 124.046 118.700 0.311 0.000 2.240 152 N HA 0.579 5.321 4.740 0.002 0.000 0.302 152 N C -1.200 174.501 175.510 0.318 0.000 1.106 152 N CA -0.260 52.929 53.050 0.231 0.000 0.778 152 N CB 2.321 40.865 38.487 0.095 0.000 1.431 152 N HN 0.493 nan 8.380 nan 0.000 0.479 153 F N -0.832 119.197 119.950 0.131 0.000 2.650 153 F HA 0.942 5.470 4.527 0.002 0.000 0.320 153 F C -1.293 174.527 175.800 0.034 0.000 1.091 153 F CA -1.171 56.895 58.000 0.110 0.000 0.962 153 F CB 1.338 40.446 39.000 0.179 0.000 1.363 153 F HN 0.502 nan 8.300 nan 0.000 0.482 154 A N 1.076 123.993 122.820 0.162 0.000 2.574 154 A HA 0.766 5.087 4.320 0.002 0.000 0.297 154 A C -2.158 175.540 177.584 0.191 0.000 1.062 154 A CA -0.783 51.263 52.037 0.015 0.000 0.686 154 A CB 1.669 20.646 19.000 -0.039 0.000 1.285 154 A HN 0.968 nan 8.150 nan 0.000 0.403 155 V N 1.809 121.830 119.914 0.179 0.000 2.588 155 V HA 0.666 4.787 4.120 0.002 0.000 0.304 155 V C -0.332 175.663 176.094 -0.164 0.000 1.042 155 V CA -0.390 61.968 62.300 0.097 0.000 0.877 155 V CB 1.645 33.611 31.823 0.238 0.000 0.996 155 V HN 0.963 nan 8.190 nan 0.000 0.425 156 Q N 3.430 123.061 119.800 -0.280 0.000 2.331 156 Q HA 0.586 4.927 4.340 0.002 0.000 0.272 156 Q C -2.182 173.672 176.000 -0.244 0.000 1.062 156 Q CA -0.662 54.975 55.803 -0.277 0.000 0.806 156 Q CB 2.458 31.222 28.738 0.043 0.000 1.312 156 Q HN 0.737 nan 8.270 nan 0.000 0.431 157 Y N 2.538 123.024 120.300 0.310 0.000 2.335 157 Y HA 0.497 5.048 4.550 0.002 0.000 0.338 157 Y C -0.549 175.515 175.900 0.273 0.000 0.977 157 Y CA -1.163 57.109 58.100 0.286 0.000 1.114 157 Y CB 1.319 39.924 38.460 0.243 0.000 1.182 157 Y HN 0.481 nan 8.280 nan 0.000 0.463 158 L N 3.711 125.159 121.223 0.376 0.000 2.294 158 L HA 0.754 5.095 4.340 0.002 0.000 0.283 158 L C 0.275 177.254 176.870 0.181 0.000 1.015 158 L CA -0.450 54.515 54.840 0.208 0.000 0.831 158 L CB 0.633 42.702 42.059 0.018 0.000 1.217 158 L HN 0.777 nan 8.230 nan 0.000 0.420 159 G N 3.607 112.516 108.800 0.181 0.000 2.491 159 G HA2 0.103 4.064 3.960 0.002 0.000 0.242 159 G HA3 0.103 4.064 3.960 0.002 0.000 0.242 159 G C -0.388 174.561 174.900 0.081 0.000 1.266 159 G CA -0.562 44.628 45.100 0.150 0.000 0.844 159 G HN 0.800 nan 8.290 nan 0.000 0.571 160 K N 0.893 121.336 120.400 0.072 0.000 2.448 160 K HA 0.013 4.334 4.320 0.002 0.000 0.278 160 K C -0.473 176.137 176.600 0.017 0.000 1.009 160 K CA 0.186 56.498 56.287 0.042 0.000 0.995 160 K CB 0.077 32.606 32.500 0.047 0.000 0.917 160 K HN 0.551 nan 8.250 nan 0.000 0.481 161 N N 3.389 122.078 118.700 -0.018 0.000 2.617 161 N HA 0.089 4.831 4.740 0.002 0.000 0.263 161 N C -1.749 173.737 175.510 -0.039 0.000 1.074 161 N CA -0.401 52.628 53.050 -0.036 0.000 0.841 161 N CB 1.455 39.899 38.487 -0.073 0.000 1.221 161 N HN 0.470 nan 8.380 nan 0.000 0.529 162 E N 2.251 122.441 120.200 -0.017 0.000 1.936 162 E HA 0.186 4.537 4.350 0.002 0.000 0.267 162 E C -0.161 176.429 176.600 -0.017 0.000 1.076 162 E CA -0.140 56.253 56.400 -0.012 0.000 0.870 162 E CB 0.594 30.295 29.700 0.002 0.000 1.093 162 E HN 0.316 nan 8.360 nan 0.000 0.411 163 R N 1.446 121.929 120.500 -0.028 0.000 2.700 163 R HA 0.178 4.519 4.340 0.002 0.000 0.253 163 R C 0.662 176.949 176.300 -0.022 0.000 1.091 163 R CA -0.947 55.135 56.100 -0.030 0.000 1.104 163 R CB 0.575 30.846 30.300 -0.048 0.000 1.202 163 R HN 0.326 nan 8.270 nan 0.000 0.532 164 D N 0.666 121.051 120.400 -0.024 0.000 2.191 164 D HA -0.123 4.518 4.640 0.002 0.000 0.195 164 D C 0.149 176.435 176.300 -0.022 0.000 1.003 164 D CA 1.712 55.699 54.000 -0.022 0.000 0.867 164 D CB 0.092 40.876 40.800 -0.027 0.000 0.926 164 D HN 0.428 nan 8.370 nan 0.000 0.450 165 T N -1.189 113.349 114.554 -0.028 0.000 2.932 165 T HA 0.592 4.943 4.350 0.002 0.000 0.289 165 T C 1.108 175.801 174.700 -0.011 0.000 1.039 165 T CA -0.286 61.797 62.100 -0.029 0.000 1.024 165 T CB 2.188 71.029 68.868 -0.045 0.000 1.090 165 T HN -0.077 nan 8.240 nan 0.000 0.496 166 A N 1.510 124.330 122.820 0.000 0.000 1.877 166 A HA -0.084 4.237 4.320 0.002 0.000 0.216 166 A C 2.252 179.895 177.584 0.099 0.000 1.186 166 A CA 1.765 53.838 52.037 0.061 0.000 0.620 166 A CB -0.631 18.397 19.000 0.047 0.000 0.822 166 A HN 0.739 nan 8.150 nan 0.000 0.443 167 R N 0.038 120.534 120.500 -0.007 0.000 2.083 167 R HA -0.080 4.261 4.340 0.002 0.000 0.237 167 R C 1.470 177.769 176.300 -0.001 0.000 1.137 167 R CA 1.746 57.838 56.100 -0.014 0.000 0.951 167 R CB -0.260 29.970 30.300 -0.117 0.000 0.851 167 R HN 0.365 nan 8.270 nan 0.000 0.434 168 R N 0.290 120.757 120.500 -0.055 0.000 2.388 168 R HA 0.287 4.628 4.340 0.002 0.000 0.247 168 R C -0.102 176.116 176.300 -0.137 0.000 0.931 168 R CA 0.015 56.052 56.100 -0.105 0.000 1.082 168 R CB 0.382 30.627 30.300 -0.092 0.000 1.135 168 R HN 0.070 nan 8.270 nan 0.000 0.525 169 S N 1.915 117.542 115.700 -0.122 0.000 2.687 169 S HA 0.477 4.948 4.470 0.002 0.000 0.283 169 S C 0.017 174.444 174.600 -0.288 0.000 1.170 169 S CA -0.674 57.443 58.200 -0.138 0.000 1.008 169 S CB 1.467 64.639 63.200 -0.048 0.000 1.026 169 S HN 0.443 nan 8.310 nan 0.000 0.541 170 N N -0.394 118.173 118.700 -0.221 0.000 3.043 170 N HA 0.295 5.036 4.740 0.002 0.000 0.243 170 N C -0.390 175.114 175.510 -0.011 0.000 1.347 170 N CA -0.917 51.996 53.050 -0.228 0.000 0.896 170 N CB 0.893 39.073 38.487 -0.511 0.000 1.501 170 N HN 0.619 nan 8.380 nan 0.000 0.504 171 G N -0.156 108.722 108.800 0.129 0.000 2.574 171 G HA2 0.275 4.236 3.960 0.002 0.000 0.248 171 G HA3 0.275 4.236 3.960 0.002 0.000 0.248 171 G C -0.589 174.373 174.900 0.103 0.000 1.422 171 G CA -0.255 44.908 45.100 0.106 0.000 1.051 171 G HN 0.622 nan 8.290 nan 0.000 0.560 172 D N -0.422 120.041 120.400 0.106 0.000 2.283 172 D HA 0.557 5.198 4.640 0.002 0.000 0.248 172 D C 0.375 176.776 176.300 0.168 0.000 1.072 172 D CA 0.547 54.623 54.000 0.127 0.000 0.929 172 D CB 1.517 42.386 40.800 0.114 0.000 1.182 172 D HN 0.604 nan 8.370 nan 0.000 0.433 173 G N -0.697 108.241 108.800 0.230 0.000 2.646 173 G HA2 0.526 4.487 3.960 0.002 0.000 0.291 173 G HA3 0.526 4.487 3.960 0.002 0.000 0.291 173 G C -1.557 173.619 174.900 0.458 0.000 1.445 173 G CA -0.455 44.860 45.100 0.358 0.000 0.814 173 G HN 0.324 nan 8.290 nan 0.000 0.495 174 V N -0.719 119.445 119.914 0.416 0.000 3.007 174 V HA 1.021 5.142 4.120 0.002 0.000 0.311 174 V C 0.507 176.533 176.094 -0.113 0.000 1.120 174 V CA 0.065 62.515 62.300 0.250 0.000 0.980 174 V CB 1.911 33.861 31.823 0.213 0.000 1.033 174 V HN 1.667 nan 8.190 nan 0.000 0.429 175 G N 0.053 108.723 108.800 -0.217 0.000 2.623 175 G HA2 0.802 4.763 3.960 0.002 0.000 0.290 175 G HA3 0.802 4.763 3.960 0.002 0.000 0.290 175 G C -0.810 174.004 174.900 -0.145 0.000 1.437 175 G CA 0.040 44.871 45.100 -0.449 0.000 0.798 175 G HN 1.221 nan 8.290 nan 0.000 0.488 176 G N -1.142 107.619 108.800 -0.066 0.000 2.687 176 G HA2 0.901 4.863 3.960 0.002 0.000 0.291 176 G HA3 0.901 4.863 3.960 0.002 0.000 0.291 176 G C -0.752 174.196 174.900 0.080 0.000 1.420 176 G CA 0.362 45.493 45.100 0.050 0.000 0.796 176 G HN 1.853 nan 8.290 nan 0.000 0.485 177 S N -1.021 114.757 115.700 0.129 0.000 2.550 177 S HA 0.785 5.256 4.470 0.002 0.000 0.270 177 S C -1.227 173.480 174.600 0.178 0.000 1.145 177 S CA -0.808 57.466 58.200 0.122 0.000 0.852 177 S CB 1.881 65.134 63.200 0.088 0.000 1.119 177 S HN 0.743 nan 8.310 nan 0.000 0.465 178 I N 2.080 122.737 120.570 0.145 0.000 2.647 178 I HA 0.663 4.835 4.170 0.002 0.000 0.295 178 I C -0.579 175.626 176.117 0.147 0.000 1.078 178 I CA -0.596 60.812 61.300 0.181 0.000 1.048 178 I CB 2.257 40.342 38.000 0.142 0.000 1.239 178 I HN 1.008 nan 8.210 nan 0.000 0.421 179 S N 4.485 120.300 115.700 0.191 0.000 2.540 179 S HA 0.659 5.131 4.470 0.002 0.000 0.275 179 S C -1.512 173.262 174.600 0.291 0.000 1.123 179 S CA -0.770 57.544 58.200 0.191 0.000 0.907 179 S CB 2.429 65.712 63.200 0.140 0.000 1.081 179 S HN 0.529 nan 8.310 nan 0.000 0.476 180 Y N 0.932 121.316 120.300 0.140 0.000 2.373 180 Y HA 0.537 5.088 4.550 0.002 0.000 0.336 180 Y C -0.892 175.115 175.900 0.179 0.000 0.979 180 Y CA -0.697 57.490 58.100 0.145 0.000 1.080 180 Y CB 1.776 40.304 38.460 0.114 0.000 1.190 180 Y HN 0.865 nan 8.280 nan 0.000 0.446 181 E N 5.771 125.705 120.200 -0.442 0.000 2.185 181 E HA 0.185 4.537 4.350 0.002 0.000 0.261 181 E C -2.087 174.258 176.600 -0.425 0.000 0.879 181 E CA -0.861 55.367 56.400 -0.285 0.000 0.756 181 E CB 2.167 31.796 29.700 -0.119 0.000 1.152 181 E HN 0.535 nan 8.360 nan 0.000 0.416 182 Y N 1.952 122.047 120.300 -0.341 0.000 2.326 182 Y HA 0.143 4.694 4.550 0.002 0.000 0.329 182 Y C -0.350 175.568 175.900 0.031 0.000 0.973 182 Y CA -0.982 57.020 58.100 -0.163 0.000 1.162 182 Y CB 0.914 39.356 38.460 -0.030 0.000 1.147 182 Y HN 0.604 nan 8.280 nan 0.000 0.456 183 E N 4.712 124.674 120.200 -0.396 0.000 2.131 183 E HA -0.246 4.105 4.350 0.002 0.000 0.166 183 E C 1.098 177.689 176.600 -0.016 0.000 1.514 183 E CA 1.559 57.791 56.400 -0.281 0.000 0.646 183 E CB -1.036 28.391 29.700 -0.455 0.000 1.051 183 E HN 1.180 nan 8.360 nan 0.000 0.315 184 G N -0.088 108.667 108.800 -0.074 0.000 2.399 184 G HA2 -0.335 3.626 3.960 0.002 0.000 0.216 184 G HA3 -0.335 3.626 3.960 0.002 0.000 0.216 184 G C 0.144 174.903 174.900 -0.234 0.000 1.096 184 G CA -0.121 44.840 45.100 -0.232 0.000 0.650 184 G HN 0.330 nan 8.290 nan 0.000 0.512 185 F N 2.097 122.043 119.950 -0.008 0.000 2.418 185 F HA 0.531 5.059 4.527 0.002 0.000 0.341 185 F C 1.167 176.967 175.800 0.001 0.000 1.120 185 F CA 0.814 58.847 58.000 0.055 0.000 1.232 185 F CB 1.604 40.693 39.000 0.148 0.000 1.175 185 F HN 0.366 nan 8.300 nan 0.000 0.569 186 G N 3.075 111.974 108.800 0.164 0.000 2.687 186 G HA2 0.633 4.595 3.960 0.002 0.000 0.301 186 G HA3 0.633 4.595 3.960 0.002 0.000 0.301 186 G C -2.134 173.001 174.900 0.392 0.000 1.416 186 G CA -0.477 44.745 45.100 0.204 0.000 1.005 186 G HN 0.477 nan 8.290 nan 0.000 0.509 187 I N 1.859 122.654 120.570 0.375 0.000 2.533 187 I HA 0.719 4.890 4.170 0.002 0.000 0.290 187 I C -0.877 175.360 176.117 0.199 0.000 1.056 187 I CA -0.742 60.745 61.300 0.312 0.000 1.057 187 I CB 2.310 40.472 38.000 0.269 0.000 1.240 187 I HN 0.339 nan 8.210 nan 0.000 0.423 188 V N 5.669 125.608 119.914 0.041 0.000 2.932 188 V HA 0.903 5.025 4.120 0.002 0.000 0.307 188 V C -0.142 175.933 176.094 -0.031 0.000 1.147 188 V CA -0.541 61.717 62.300 -0.070 0.000 0.951 188 V CB 1.864 33.476 31.823 -0.352 0.000 1.031 188 V HN 0.867 nan 8.190 nan 0.000 0.426 189 G N 1.742 110.555 108.800 0.023 0.000 2.638 189 G HA2 0.917 4.879 3.960 0.002 0.000 0.302 189 G HA3 0.917 4.879 3.960 0.002 0.000 0.302 189 G C -1.159 173.790 174.900 0.083 0.000 1.365 189 G CA -0.188 44.954 45.100 0.070 0.000 0.987 189 G HN 1.312 nan 8.290 nan 0.000 0.495 190 A N 0.686 123.589 122.820 0.138 0.000 2.566 190 A HA 0.796 5.118 4.320 0.002 0.000 0.297 190 A C -2.047 175.685 177.584 0.246 0.000 1.059 190 A CA -0.621 51.501 52.037 0.142 0.000 0.691 190 A CB 1.605 20.655 19.000 0.084 0.000 1.282 190 A HN 1.626 nan 8.150 nan 0.000 0.401 191 Y N 0.525 120.835 120.300 0.015 0.000 2.534 191 Y HA 0.677 5.228 4.550 0.002 0.000 0.345 191 Y C -0.072 175.689 175.900 -0.232 0.000 1.031 191 Y CA 0.119 58.219 58.100 -0.000 0.000 1.022 191 Y CB 2.143 40.597 38.460 -0.010 0.000 1.292 191 Y HN 1.321 nan 8.280 nan 0.000 0.459 192 G N 2.125 110.262 108.800 -1.104 0.000 2.746 192 G HA2 0.716 4.677 3.960 0.002 0.000 0.297 192 G HA3 0.716 4.677 3.960 0.002 0.000 0.297 192 G C -2.115 172.184 174.900 -1.002 0.000 1.426 192 G CA -0.346 43.938 45.100 -1.360 0.000 0.989 192 G HN 0.952 nan 8.290 nan 0.000 0.520 193 A N -0.034 122.504 122.820 -0.470 0.000 2.386 193 A HA 1.106 5.427 4.320 0.002 0.000 0.308 193 A C -0.105 177.584 177.584 0.174 0.000 1.128 193 A CA -0.182 51.797 52.037 -0.097 0.000 0.789 193 A CB 1.937 20.941 19.000 0.006 0.000 1.325 193 A HN 2.504 nan 8.150 nan 0.000 0.437 194 A N 0.799 123.648 122.820 0.047 0.000 2.599 194 A HA 0.599 4.920 4.320 0.002 0.000 0.294 194 A C -1.546 176.023 177.584 -0.025 0.000 1.055 194 A CA -0.748 51.331 52.037 0.071 0.000 0.683 194 A CB 0.555 19.638 19.000 0.138 0.000 1.278 194 A HN 0.726 nan 8.150 nan 0.000 0.412 195 D N 0.858 121.288 120.400 0.051 0.000 2.419 195 D HA 0.375 5.017 4.640 0.002 0.000 0.236 195 D C 0.296 176.637 176.300 0.068 0.000 1.165 195 D CA 0.652 54.678 54.000 0.044 0.000 0.882 195 D CB 0.404 41.244 40.800 0.066 0.000 1.201 195 D HN 0.460 nan 8.370 nan 0.000 0.443 196 R N -0.158 120.370 120.500 0.047 0.000 2.664 196 R HA 0.445 4.787 4.340 0.002 0.000 0.286 196 R C 0.014 176.358 176.300 0.074 0.000 0.967 196 R CA -0.814 55.334 56.100 0.081 0.000 0.933 196 R CB 1.382 31.697 30.300 0.025 0.000 1.146 196 R HN 0.470 nan 8.270 nan 0.000 0.468 197 T N -0.541 114.061 114.554 0.079 0.000 2.898 197 T HA 0.045 4.396 4.350 0.002 0.000 0.301 197 T C 1.068 175.802 174.700 0.056 0.000 1.049 197 T CA -0.770 61.364 62.100 0.057 0.000 1.095 197 T CB 0.625 69.521 68.868 0.045 0.000 0.976 197 T HN 0.407 nan 8.240 nan 0.000 0.539 198 N N 0.442 119.168 118.700 0.044 0.000 2.061 198 N HA -0.125 4.617 4.740 0.002 0.000 0.193 198 N C 1.674 177.212 175.510 0.046 0.000 1.030 198 N CA 0.932 54.006 53.050 0.040 0.000 0.856 198 N CB -0.770 37.736 38.487 0.031 0.000 1.023 198 N HN 0.576 nan 8.380 nan 0.000 0.424 199 L N 1.715 122.965 121.223 0.045 0.000 2.079 199 L HA -0.171 4.171 4.340 0.002 0.000 0.210 199 L C 2.083 178.999 176.870 0.077 0.000 1.081 199 L CA 1.664 56.532 54.840 0.048 0.000 0.752 199 L CB -0.716 41.365 42.059 0.036 0.000 0.896 199 L HN 0.194 nan 8.230 nan 0.000 0.433 200 Q N -0.924 118.939 119.800 0.106 0.000 2.172 200 Q HA -0.172 4.169 4.340 0.002 0.000 0.200 200 Q C 2.078 178.173 176.000 0.158 0.000 0.964 200 Q CA 1.609 57.522 55.803 0.182 0.000 0.855 200 Q CB -0.009 28.847 28.738 0.196 0.000 0.918 200 Q HN 0.628 nan 8.270 nan 0.000 0.444 201 E N 0.189 120.449 120.200 0.100 0.000 2.152 201 E HA -0.087 4.265 4.350 0.002 0.000 0.192 201 E C 1.593 178.233 176.600 0.068 0.000 0.983 201 E CA 0.673 57.120 56.400 0.079 0.000 0.818 201 E CB 0.014 29.747 29.700 0.055 0.000 0.758 201 E HN 0.278 nan 8.360 nan 0.000 0.467 202 A N 1.142 123.998 122.820 0.059 0.000 2.248 202 A HA -0.084 4.237 4.320 0.002 0.000 0.210 202 A C 0.819 178.428 177.584 0.042 0.000 1.174 202 A CA 0.513 52.576 52.037 0.044 0.000 0.750 202 A CB -0.022 18.999 19.000 0.034 0.000 0.780 202 A HN 0.060 nan 8.150 nan 0.000 0.478 203 Q N -0.180 119.655 119.800 0.058 0.000 2.299 203 Q HA 0.216 4.557 4.340 0.002 0.000 0.246 203 Q C -1.557 174.465 176.000 0.037 0.000 0.935 203 Q CA -2.076 53.752 55.803 0.042 0.000 0.887 203 Q CB 0.598 29.367 28.738 0.051 0.000 1.223 203 Q HN 0.227 nan 8.270 nan 0.000 0.439 204 P HA -0.057 nan 4.420 nan 0.000 0.219 204 P C 0.116 177.430 177.300 0.024 0.000 1.150 204 P CA 1.067 64.178 63.100 0.018 0.000 0.814 204 P CB 0.441 32.145 31.700 0.007 0.000 0.787 205 L N -0.372 120.862 121.223 0.017 0.000 2.295 205 L HA 0.648 4.989 4.340 0.002 0.000 0.285 205 L C 0.591 177.507 176.870 0.077 0.000 1.035 205 L CA -0.280 54.577 54.840 0.028 0.000 0.806 205 L CB 0.979 43.033 42.059 -0.008 0.000 1.214 205 L HN 0.114 nan 8.230 nan 0.000 0.426 206 G N 2.361 111.215 108.800 0.091 0.000 2.895 206 G HA2 -0.190 3.771 3.960 0.002 0.000 0.686 206 G HA3 -0.190 3.771 3.960 0.002 0.000 0.686 206 G C -1.314 173.643 174.900 0.094 0.000 1.108 206 G CA -0.845 44.330 45.100 0.125 0.000 0.761 206 G HN 0.712 nan 8.290 nan 0.000 0.611 207 N N 0.844 119.586 118.700 0.069 0.000 2.336 207 N HA 0.780 5.521 4.740 0.002 0.000 0.290 207 N C 0.127 175.658 175.510 0.035 0.000 1.058 207 N CA 0.798 53.878 53.050 0.051 0.000 0.865 207 N CB 2.128 40.641 38.487 0.042 0.000 1.581 207 N HN 2.202 nan 8.380 nan 0.000 0.480 208 G N 1.819 110.635 108.800 0.027 0.000 2.361 208 G HA2 -0.010 3.951 3.960 0.002 0.000 0.305 208 G HA3 -0.010 3.951 3.960 0.002 0.000 0.305 208 G C -0.425 174.478 174.900 0.006 0.000 1.367 208 G CA -0.404 44.703 45.100 0.013 0.000 0.951 208 G HN 0.479 nan 8.290 nan 0.000 0.615 209 K N -0.580 119.819 120.400 -0.000 0.000 2.370 209 K HA 0.361 4.682 4.320 0.002 0.000 0.194 209 K C 0.709 177.298 176.600 -0.019 0.000 1.070 209 K CA 0.831 57.118 56.287 0.001 0.000 0.998 209 K CB 0.208 32.714 32.500 0.011 0.000 0.911 209 K HN 0.355 nan 8.250 nan 0.000 0.533 210 K N -0.005 120.370 120.400 -0.042 0.000 2.375 210 K HA 0.575 4.896 4.320 0.002 0.000 0.249 210 K C -1.497 175.001 176.600 -0.169 0.000 0.942 210 K CA -0.899 55.339 56.287 -0.083 0.000 0.806 210 K CB 2.140 34.619 32.500 -0.035 0.000 1.227 210 K HN 0.045 nan 8.250 nan 0.000 0.430 211 A N 1.979 124.600 122.820 -0.331 0.000 2.312 211 A HA 0.547 4.868 4.320 0.002 0.000 0.328 211 A C -0.984 176.361 177.584 -0.399 0.000 1.158 211 A CA -0.379 51.343 52.037 -0.524 0.000 0.821 211 A CB 0.984 19.265 19.000 -1.198 0.000 1.170 211 A HN 0.779 nan 8.150 nan 0.000 0.490 212 E N 0.425 120.451 120.200 -0.291 0.000 2.291 212 E HA 0.462 4.813 4.350 0.002 0.000 0.276 212 E C -1.514 175.008 176.600 -0.130 0.000 0.896 212 E CA -0.249 56.045 56.400 -0.176 0.000 0.774 212 E CB 1.607 31.299 29.700 -0.012 0.000 1.227 212 E HN 0.707 nan 8.360 nan 0.000 0.413 213 Q N 3.775 123.476 119.800 -0.164 0.000 2.331 213 Q HA 0.565 4.907 4.340 0.002 0.000 0.272 213 Q C -1.434 174.551 176.000 -0.025 0.000 1.062 213 Q CA -0.902 54.848 55.803 -0.088 0.000 0.806 213 Q CB 2.166 30.916 28.738 0.020 0.000 1.312 213 Q HN 0.544 nan 8.270 nan 0.000 0.431 214 W N 0.663 121.941 121.300 -0.036 0.000 3.296 214 W HA 0.880 5.541 4.660 0.002 0.000 0.314 214 W C -2.063 174.469 176.519 0.022 0.000 1.238 214 W CA -0.941 56.430 57.345 0.043 0.000 1.193 214 W CB 0.610 30.223 29.460 0.256 0.000 1.383 214 W HN 0.774 nan 8.180 nan 0.000 0.545 215 A N 1.869 124.872 122.820 0.304 0.000 2.593 215 A HA 0.946 5.267 4.320 0.002 0.000 0.290 215 A C -0.877 176.873 177.584 0.276 0.000 1.126 215 A CA -0.624 51.485 52.037 0.119 0.000 0.695 215 A CB 1.633 20.596 19.000 -0.061 0.000 1.290 215 A HN 0.932 nan 8.150 nan 0.000 0.414 216 T N -1.515 113.167 114.554 0.213 0.000 2.933 216 T HA 0.772 5.124 4.350 0.002 0.000 0.305 216 T C -0.242 174.513 174.700 0.091 0.000 1.092 216 T CA -0.069 62.143 62.100 0.187 0.000 1.008 216 T CB 1.628 70.689 68.868 0.321 0.000 1.102 216 T HN 1.897 nan 8.240 nan 0.000 0.469 217 G N 1.106 109.898 108.800 -0.013 0.000 2.571 217 G HA2 0.715 4.676 3.960 0.002 0.000 0.304 217 G HA3 0.715 4.676 3.960 0.002 0.000 0.304 217 G C -1.852 173.176 174.900 0.214 0.000 1.314 217 G CA -0.973 44.120 45.100 -0.011 0.000 0.975 217 G HN 1.005 nan 8.290 nan 0.000 0.485 218 L N 1.224 122.689 121.223 0.404 0.000 2.436 218 L HA 0.835 5.176 4.340 0.002 0.000 0.268 218 L C -0.800 176.207 176.870 0.230 0.000 0.974 218 L CA -0.887 54.170 54.840 0.361 0.000 0.826 218 L CB 2.092 44.292 42.059 0.235 0.000 1.291 218 L HN 0.768 nan 8.230 nan 0.000 0.406 219 K N 3.009 123.424 120.400 0.025 0.000 2.532 219 K HA 0.448 4.770 4.320 0.002 0.000 0.265 219 K C -2.108 174.242 176.600 -0.416 0.000 0.948 219 K CA -0.871 55.188 56.287 -0.379 0.000 0.842 219 K CB 2.106 34.040 32.500 -0.944 0.000 1.392 219 K HN 0.419 nan 8.250 nan 0.000 0.436 220 Y N 1.517 121.392 120.300 -0.708 0.000 2.341 220 Y HA 0.414 4.965 4.550 0.002 0.000 0.338 220 Y C -1.561 173.920 175.900 -0.699 0.000 0.965 220 Y CA -0.718 56.889 58.100 -0.821 0.000 1.108 220 Y CB 1.920 39.840 38.460 -0.901 0.000 1.180 220 Y HN 0.834 nan 8.280 nan 0.000 0.458 221 D N 5.206 124.861 120.400 -1.242 0.000 2.346 221 D HA 0.659 5.300 4.640 0.002 0.000 0.255 221 D C -1.554 174.259 176.300 -0.812 0.000 1.276 221 D CA 0.130 53.643 54.000 -0.812 0.000 0.941 221 D CB 0.721 41.238 40.800 -0.471 0.000 1.199 221 D HN 0.859 nan 8.370 nan 0.000 0.537 222 A N 2.668 125.005 122.820 -0.805 0.000 2.549 222 A HA 0.488 4.809 4.320 0.002 0.000 0.291 222 A C -0.138 177.283 177.584 -0.270 0.000 1.034 222 A CA -0.660 51.073 52.037 -0.506 0.000 0.655 222 A CB 0.268 18.964 19.000 -0.507 0.000 1.299 222 A HN 0.340 nan 8.150 nan 0.000 0.427 223 N N 0.566 119.173 118.700 -0.156 0.000 2.708 223 N HA -0.281 4.460 4.740 0.002 0.000 0.249 223 N C 0.250 175.628 175.510 -0.219 0.000 1.097 223 N CA 1.633 54.627 53.050 -0.093 0.000 0.710 223 N CB -1.573 36.934 38.487 0.033 0.000 1.032 223 N HN 0.955 nan 8.380 nan 0.000 0.551 224 N N -3.113 115.383 118.700 -0.341 0.000 2.936 224 N HA -0.219 4.522 4.740 0.002 0.000 0.236 224 N C -0.750 174.243 175.510 -0.862 0.000 0.930 224 N CA 1.217 53.894 53.050 -0.622 0.000 0.966 224 N CB -0.838 37.167 38.487 -0.804 0.000 1.090 224 N HN 0.474 nan 8.380 nan 0.000 0.592 225 I N 0.417 120.704 120.570 -0.471 0.000 2.440 225 I HA 0.282 4.453 4.170 0.002 0.000 0.294 225 I C -0.333 175.739 176.117 -0.075 0.000 0.995 225 I CA -0.401 60.789 61.300 -0.182 0.000 1.306 225 I CB 0.658 38.743 38.000 0.142 0.000 1.407 225 I HN 0.042 nan 8.210 nan 0.000 0.501 226 Y N 6.817 127.053 120.300 -0.106 0.000 2.322 226 Y HA 0.596 5.147 4.550 0.002 0.000 0.324 226 Y C -1.387 174.499 175.900 -0.024 0.000 1.027 226 Y CA -0.645 57.389 58.100 -0.111 0.000 1.179 226 Y CB 1.025 39.404 38.460 -0.134 0.000 1.136 226 Y HN 0.321 nan 8.280 nan 0.000 0.449 227 L N 5.501 126.541 121.223 -0.305 0.000 2.365 227 L HA 1.006 5.347 4.340 0.002 0.000 0.273 227 L C -0.702 175.959 176.870 -0.348 0.000 1.000 227 L CA -1.125 53.616 54.840 -0.165 0.000 0.819 227 L CB 1.922 43.945 42.059 -0.061 0.000 1.284 227 L HN 0.702 nan 8.230 nan 0.000 0.418 228 A N 2.197 124.946 122.820 -0.118 0.000 2.547 228 A HA 0.923 5.244 4.320 0.002 0.000 0.297 228 A C -1.416 176.218 177.584 0.085 0.000 1.056 228 A CA -0.382 51.619 52.037 -0.060 0.000 0.688 228 A CB 1.984 20.988 19.000 0.006 0.000 1.282 228 A HN 0.805 nan 8.150 nan 0.000 0.400 229 A N 1.493 124.394 122.820 0.135 0.000 2.393 229 A HA 0.823 5.144 4.320 0.002 0.000 0.306 229 A C -0.811 176.879 177.584 0.176 0.000 1.050 229 A CA -0.609 51.516 52.037 0.147 0.000 0.724 229 A CB 1.179 20.258 19.000 0.131 0.000 1.248 229 A HN 0.833 nan 8.150 nan 0.000 0.424 230 N N 0.114 118.901 118.700 0.145 0.000 2.296 230 N HA 0.549 5.291 4.740 0.002 0.000 0.294 230 N C -1.859 173.741 175.510 0.149 0.000 1.033 230 N CA -0.240 52.882 53.050 0.119 0.000 0.839 230 N CB 1.951 40.468 38.487 0.051 0.000 1.395 230 N HN 0.661 nan 8.380 nan 0.000 0.479 231 Y N 1.356 121.674 120.300 0.031 0.000 2.391 231 Y HA 0.748 5.299 4.550 0.002 0.000 0.341 231 Y C -0.275 175.559 175.900 -0.110 0.000 0.965 231 Y CA -0.398 57.699 58.100 -0.005 0.000 1.067 231 Y CB 1.546 40.045 38.460 0.065 0.000 1.199 231 Y HN 0.550 nan 8.280 nan 0.000 0.450 232 G N 4.003 112.144 108.800 -1.098 0.000 2.684 232 G HA2 0.589 4.550 3.960 0.002 0.000 0.290 232 G HA3 0.589 4.550 3.960 0.002 0.000 0.290 232 G C -1.955 172.085 174.900 -1.434 0.000 1.425 232 G CA -0.989 43.353 45.100 -1.263 0.000 0.822 232 G HN 0.541 nan 8.290 nan 0.000 0.482 233 E N -0.513 118.765 120.200 -1.536 0.000 2.340 233 E HA 0.587 4.938 4.350 0.002 0.000 0.273 233 E C -0.777 175.474 176.600 -0.582 0.000 0.891 233 E CA -0.861 55.024 56.400 -0.858 0.000 0.757 233 E CB 2.631 32.022 29.700 -0.516 0.000 1.231 233 E HN 0.648 nan 8.360 nan 0.000 0.439 234 T N -0.078 114.313 114.554 -0.271 0.000 2.912 234 T HA 0.668 5.019 4.350 0.002 0.000 0.288 234 T C -0.350 174.316 174.700 -0.055 0.000 1.030 234 T CA -0.945 61.072 62.100 -0.139 0.000 1.020 234 T CB 1.400 70.221 68.868 -0.078 0.000 1.056 234 T HN 0.368 nan 8.240 nan 0.000 0.480 235 R N 2.198 122.673 120.500 -0.042 0.000 2.502 235 R HA 0.407 4.748 4.340 0.002 0.000 0.298 235 R C -0.503 175.751 176.300 -0.076 0.000 1.018 235 R CA -0.843 55.245 56.100 -0.020 0.000 0.899 235 R CB 1.031 31.344 30.300 0.022 0.000 1.181 235 R HN 0.828 nan 8.270 nan 0.000 0.444 236 N N 0.998 119.674 118.700 -0.041 0.000 2.725 236 N HA -0.248 4.494 4.740 0.002 0.000 0.249 236 N C -0.047 175.325 175.510 -0.230 0.000 1.103 236 N CA 1.380 54.389 53.050 -0.070 0.000 0.707 236 N CB -0.912 37.514 38.487 -0.102 0.000 1.043 236 N HN 0.764 nan 8.380 nan 0.000 0.553 237 A N -1.620 121.128 122.820 -0.119 0.000 2.009 237 A HA 0.200 4.522 4.320 0.002 0.000 0.197 237 A C 0.792 178.472 177.584 0.160 0.000 1.471 237 A CA 0.640 52.599 52.037 -0.130 0.000 0.973 237 A CB 0.221 19.142 19.000 -0.131 0.000 1.020 237 A HN 0.180 nan 8.150 nan 0.000 0.476 238 T N 4.324 118.976 114.554 0.163 0.000 2.799 238 T HA 0.388 4.740 4.350 0.002 0.000 0.296 238 T C -2.645 172.137 174.700 0.136 0.000 0.947 238 T CA -0.685 61.455 62.100 0.067 0.000 1.141 238 T CB 0.862 69.747 68.868 0.028 0.000 0.891 238 T HN 0.241 nan 8.240 nan 0.000 0.533 239 P HA 0.416 nan 4.420 nan 0.000 0.275 239 P C -0.584 176.533 177.300 -0.305 0.000 1.227 239 P CA -0.411 62.452 63.100 -0.394 0.000 0.781 239 P CB 0.463 31.909 31.700 -0.423 0.000 0.906 240 I N -1.167 119.225 120.570 -0.296 0.000 2.913 240 I HA 0.638 4.809 4.170 0.002 0.000 0.302 240 I C -0.960 175.062 176.117 -0.158 0.000 1.246 240 I CA -0.898 60.305 61.300 -0.162 0.000 1.010 240 I CB 2.569 40.516 38.000 -0.088 0.000 1.259 240 I HN 0.145 nan 8.210 nan 0.000 0.434 241 T N 0.609 115.099 114.554 -0.107 0.000 2.879 241 T HA 0.358 4.710 4.350 0.002 0.000 0.290 241 T C -0.622 174.032 174.700 -0.077 0.000 0.993 241 T CA -0.628 61.412 62.100 -0.100 0.000 0.975 241 T CB 1.416 70.222 68.868 -0.104 0.000 0.981 241 T HN 0.639 nan 8.240 nan 0.000 0.439 242 N N 2.128 120.792 118.700 -0.060 0.000 2.415 242 N HA 0.173 4.914 4.740 0.002 0.000 0.246 242 N C 0.843 176.299 175.510 -0.089 0.000 1.078 242 N CA -0.432 52.596 53.050 -0.037 0.000 0.942 242 N CB 0.850 39.352 38.487 0.026 0.000 1.140 242 N HN 0.575 nan 8.380 nan 0.000 0.501 243 K N 2.347 122.612 120.400 -0.225 0.000 2.283 243 K HA -0.049 4.272 4.320 0.002 0.000 0.202 243 K C 0.672 177.078 176.600 -0.323 0.000 1.048 243 K CA 1.124 57.214 56.287 -0.328 0.000 0.948 243 K CB 0.103 32.324 32.500 -0.464 0.000 0.742 243 K HN 0.438 nan 8.250 nan 0.000 0.458 244 F N 0.126 120.074 119.950 -0.004 0.000 2.317 244 F HA -0.065 4.463 4.527 0.002 0.000 0.293 244 F C 2.572 178.370 175.800 -0.003 0.000 1.085 244 F CA 1.027 59.026 58.000 -0.001 0.000 1.390 244 F CB -0.472 38.529 39.000 0.002 0.000 1.077 244 F HN 0.008 nan 8.300 nan 0.000 0.517 245 T N -3.833 110.817 114.554 0.160 0.000 3.054 245 T HA 0.123 4.474 4.350 0.002 0.000 0.255 245 T C 0.575 175.298 174.700 0.037 0.000 1.035 245 T CA -0.061 62.093 62.100 0.090 0.000 0.941 245 T CB -0.804 68.110 68.868 0.077 0.000 1.026 245 T HN 0.335 nan 8.240 nan 0.000 0.533 246 N N 1.837 120.544 118.700 0.012 0.000 2.696 246 N HA -0.151 4.591 4.740 0.002 0.000 0.256 246 N C -0.932 174.566 175.510 -0.020 0.000 1.031 246 N CA 0.640 53.679 53.050 -0.017 0.000 0.730 246 N CB -0.917 37.564 38.487 -0.011 0.000 0.894 246 N HN 0.814 nan 8.380 nan 0.000 0.544 247 T N -1.995 112.543 114.554 -0.026 0.000 2.903 247 T HA 0.726 5.077 4.350 0.002 0.000 0.299 247 T C -0.019 174.644 174.700 -0.062 0.000 1.093 247 T CA -0.380 61.700 62.100 -0.033 0.000 1.002 247 T CB 2.148 71.008 68.868 -0.013 0.000 1.127 247 T HN 0.253 nan 8.240 nan 0.000 0.488 248 S N 0.181 115.831 115.700 -0.083 0.000 2.740 248 S HA 1.050 5.521 4.470 0.002 0.000 0.300 248 S C 0.329 174.823 174.600 -0.176 0.000 1.147 248 S CA -0.169 57.945 58.200 -0.143 0.000 0.871 248 S CB 1.516 64.617 63.200 -0.164 0.000 1.173 248 S HN 2.101 nan 8.310 nan 0.000 0.510 249 G N -0.163 108.435 108.800 -0.336 0.000 2.295 249 G HA2 0.283 4.244 3.960 0.002 0.000 0.155 249 G HA3 0.283 4.244 3.960 0.002 0.000 0.155 249 G C -1.868 172.574 174.900 -0.763 0.000 1.307 249 G CA -0.663 44.174 45.100 -0.438 0.000 1.140 249 G HN 0.836 nan 8.290 nan 0.000 0.470 250 F N 1.019 120.960 119.950 -0.015 0.000 2.588 250 F HA 0.744 5.272 4.527 0.002 0.000 0.310 250 F C 0.583 176.374 175.800 -0.015 0.000 1.082 250 F CA -0.245 57.742 58.000 -0.020 0.000 0.929 250 F CB 2.484 41.487 39.000 0.004 0.000 1.254 250 F HN 0.774 nan 8.300 nan 0.000 0.455 251 A N 2.082 125.007 122.820 0.175 0.000 2.354 251 A HA 0.230 4.551 4.320 0.002 0.000 0.281 251 A C 1.018 178.656 177.584 0.091 0.000 1.174 251 A CA -0.435 51.660 52.037 0.097 0.000 0.828 251 A CB -0.060 18.977 19.000 0.062 0.000 1.099 251 A HN 0.899 nan 8.150 nan 0.000 0.516 252 N N 0.860 119.603 118.700 0.072 0.000 2.258 252 N HA -0.115 4.627 4.740 0.002 0.000 0.187 252 N C 0.341 175.875 175.510 0.040 0.000 1.012 252 N CA 1.301 54.383 53.050 0.053 0.000 0.870 252 N CB 0.112 38.629 38.487 0.049 0.000 0.977 252 N HN 0.644 nan 8.380 nan 0.000 0.434 253 K N 0.553 120.976 120.400 0.038 0.000 2.557 253 K HA 0.135 4.456 4.320 0.002 0.000 0.257 253 K C -1.519 175.092 176.600 0.017 0.000 0.933 253 K CA -0.194 56.111 56.287 0.029 0.000 0.820 253 K CB 1.633 34.159 32.500 0.043 0.000 1.330 253 K HN 0.037 nan 8.250 nan 0.000 0.432 254 T N 0.300 114.846 114.554 -0.014 0.000 2.909 254 T HA 0.519 4.870 4.350 0.002 0.000 0.299 254 T C -0.774 173.871 174.700 -0.091 0.000 1.073 254 T CA -0.814 61.267 62.100 -0.033 0.000 0.999 254 T CB 1.887 70.737 68.868 -0.030 0.000 1.098 254 T HN 0.463 nan 8.240 nan 0.000 0.477 255 Q N 1.514 121.269 119.800 -0.074 0.000 2.322 255 Q HA 0.496 4.838 4.340 0.002 0.000 0.265 255 Q C -1.312 174.583 176.000 -0.175 0.000 0.985 255 Q CA -0.878 54.849 55.803 -0.126 0.000 0.849 255 Q CB 1.485 30.259 28.738 0.060 0.000 1.274 255 Q HN 0.610 nan 8.270 nan 0.000 0.449 256 D N 2.226 122.391 120.400 -0.391 0.000 2.502 256 D HA 0.403 5.044 4.640 0.002 0.000 0.249 256 D C -0.906 175.242 176.300 -0.253 0.000 1.092 256 D CA -0.402 53.425 54.000 -0.288 0.000 0.839 256 D CB 2.187 42.816 40.800 -0.285 0.000 1.264 256 D HN 0.325 nan 8.370 nan 0.000 0.511 257 V N -0.186 119.676 119.914 -0.086 0.000 2.638 257 V HA 0.694 4.815 4.120 0.002 0.000 0.306 257 V C -1.535 174.541 176.094 -0.030 0.000 1.052 257 V CA -0.667 61.655 62.300 0.036 0.000 0.885 257 V CB 2.271 34.206 31.823 0.187 0.000 0.999 257 V HN 0.332 nan 8.190 nan 0.000 0.424 258 L N 5.670 126.905 121.223 0.020 0.000 2.436 258 L HA 0.696 5.037 4.340 0.002 0.000 0.268 258 L C -0.818 176.098 176.870 0.077 0.000 0.974 258 L CA -0.334 54.503 54.840 -0.006 0.000 0.826 258 L CB 2.012 44.063 42.059 -0.012 0.000 1.291 258 L HN 0.761 nan 8.230 nan 0.000 0.406 259 L N 3.497 124.773 121.223 0.088 0.000 2.422 259 L HA 0.782 5.123 4.340 0.002 0.000 0.264 259 L C -0.950 175.999 176.870 0.131 0.000 0.984 259 L CA -0.860 54.054 54.840 0.124 0.000 0.819 259 L CB 2.790 44.936 42.059 0.145 0.000 1.330 259 L HN 0.186 nan 8.230 nan 0.000 0.410 260 V N 1.517 121.518 119.914 0.145 0.000 2.668 260 V HA 0.746 4.868 4.120 0.002 0.000 0.304 260 V C -0.484 175.718 176.094 0.179 0.000 1.071 260 V CA -0.490 61.916 62.300 0.176 0.000 0.894 260 V CB 1.882 33.842 31.823 0.228 0.000 1.008 260 V HN 0.845 nan 8.190 nan 0.000 0.425 261 A N 4.550 127.477 122.820 0.178 0.000 2.343 261 A HA 0.934 5.255 4.320 0.002 0.000 0.316 261 A C -0.758 176.946 177.584 0.201 0.000 1.104 261 A CA -0.526 51.618 52.037 0.178 0.000 0.768 261 A CB 1.638 20.729 19.000 0.151 0.000 1.213 261 A HN 0.793 nan 8.150 nan 0.000 0.456 262 Q N 0.251 120.186 119.800 0.225 0.000 2.340 262 Q HA 0.473 4.814 4.340 0.002 0.000 0.276 262 Q C -2.103 174.037 176.000 0.234 0.000 1.048 262 Q CA -0.474 55.458 55.803 0.214 0.000 0.832 262 Q CB 2.812 31.640 28.738 0.150 0.000 1.373 262 Q HN 0.767 nan 8.270 nan 0.000 0.409 263 Y N 0.780 121.175 120.300 0.159 0.000 2.562 263 Y HA 0.489 5.040 4.550 0.002 0.000 0.343 263 Y C -1.097 174.916 175.900 0.188 0.000 1.025 263 Y CA -0.588 57.599 58.100 0.145 0.000 1.082 263 Y CB 2.173 40.719 38.460 0.144 0.000 1.264 263 Y HN 0.507 nan 8.280 nan 0.000 0.478 264 Q N 3.771 123.542 119.800 -0.048 0.000 2.320 264 Q HA 0.409 4.750 4.340 0.002 0.000 0.268 264 Q C -2.043 174.079 176.000 0.203 0.000 1.023 264 Q CA -0.247 55.612 55.803 0.093 0.000 0.744 264 Q CB 0.520 29.169 28.738 -0.148 0.000 1.246 264 Q HN 0.587 nan 8.270 nan 0.000 0.462 265 F N 2.018 121.979 119.950 0.018 0.000 2.375 265 F HA 0.196 4.724 4.527 0.002 0.000 0.333 265 F C 1.281 177.010 175.800 -0.118 0.000 1.104 265 F CA -0.689 57.286 58.000 -0.043 0.000 1.149 265 F CB 1.062 39.854 39.000 -0.346 0.000 1.190 265 F HN 0.597 nan 8.300 nan 0.000 0.533 266 D N 1.478 121.988 120.400 0.182 0.000 2.158 266 D HA -0.234 4.407 4.640 0.002 0.000 0.197 266 D C 1.735 178.150 176.300 0.191 0.000 0.995 266 D CA 1.878 55.979 54.000 0.169 0.000 0.846 266 D CB -0.215 40.715 40.800 0.217 0.000 0.941 266 D HN 0.506 nan 8.370 nan 0.000 0.456 267 F N -2.583 117.498 119.950 0.219 0.000 2.743 267 F HA 0.442 4.970 4.527 0.002 0.000 0.297 267 F C 1.578 177.499 175.800 0.201 0.000 1.131 267 F CA 0.619 58.737 58.000 0.198 0.000 1.426 267 F CB 0.228 39.359 39.000 0.218 0.000 1.116 267 F HN -0.022 nan 8.300 nan 0.000 0.583 268 G N 0.472 109.086 108.800 -0.310 0.000 3.006 268 G HA2 -0.115 3.846 3.960 0.002 0.000 0.195 268 G HA3 -0.115 3.846 3.960 0.002 0.000 0.195 268 G C -0.513 174.333 174.900 -0.090 0.000 1.034 268 G CA -0.248 44.722 45.100 -0.217 0.000 0.807 268 G HN 0.221 nan 8.290 nan 0.000 0.469 269 L N 2.361 123.397 121.223 -0.312 0.000 2.513 269 L HA 0.583 4.924 4.340 0.002 0.000 0.272 269 L C 0.768 177.619 176.870 -0.032 0.000 1.187 269 L CA 0.193 54.925 54.840 -0.180 0.000 0.895 269 L CB 0.425 42.149 42.059 -0.559 0.000 1.147 269 L HN 0.359 nan 8.230 nan 0.000 0.483 270 R N 7.388 127.953 120.500 0.109 0.000 2.363 270 R HA 0.450 4.792 4.340 0.002 0.000 0.297 270 R C -2.572 173.816 176.300 0.145 0.000 1.208 270 R CA -1.657 54.557 56.100 0.191 0.000 1.121 270 R CB 0.997 31.448 30.300 0.251 0.000 1.124 270 R HN 0.444 nan 8.270 nan 0.000 0.561 271 P HA 0.062 nan 4.420 nan 0.000 0.272 271 P C -0.958 176.439 177.300 0.162 0.000 1.223 271 P CA -0.187 62.994 63.100 0.135 0.000 0.784 271 P CB 1.672 33.463 31.700 0.152 0.000 0.923 272 S N 1.816 117.599 115.700 0.137 0.000 2.546 272 S HA 0.610 5.082 4.470 0.002 0.000 0.272 272 S C -1.236 173.452 174.600 0.146 0.000 1.140 272 S CA -0.631 57.653 58.200 0.140 0.000 0.920 272 S CB 0.356 63.624 63.200 0.113 0.000 1.083 272 S HN 0.160 nan 8.310 nan 0.000 0.476 273 I N 3.193 123.860 120.570 0.161 0.000 2.509 273 I HA 0.810 4.982 4.170 0.002 0.000 0.293 273 I C 0.078 176.310 176.117 0.192 0.000 1.020 273 I CA -0.639 60.769 61.300 0.179 0.000 1.088 273 I CB 1.316 39.420 38.000 0.174 0.000 1.267 273 I HN 0.824 nan 8.210 nan 0.000 0.430 274 A N 5.624 128.577 122.820 0.222 0.000 2.515 274 A HA 0.742 5.063 4.320 0.002 0.000 0.298 274 A C -2.132 175.563 177.584 0.185 0.000 1.059 274 A CA -0.511 51.650 52.037 0.206 0.000 0.698 274 A CB 1.920 21.049 19.000 0.215 0.000 1.289 274 A HN 0.584 nan 8.150 nan 0.000 0.404 275 Y N 0.615 120.858 120.300 -0.095 0.000 2.425 275 Y HA 0.706 5.257 4.550 0.002 0.000 0.344 275 Y C -0.547 175.119 175.900 -0.389 0.000 0.969 275 Y CA -0.162 57.714 58.100 -0.374 0.000 1.052 275 Y CB 2.406 40.582 38.460 -0.473 0.000 1.215 275 Y HN 0.649 nan 8.280 nan 0.000 0.451 276 T N 6.716 120.381 114.554 -1.482 0.000 2.991 276 T HA 0.381 4.732 4.350 0.002 0.000 0.303 276 T C -1.585 172.333 174.700 -1.303 0.000 1.015 276 T CA -0.968 60.407 62.100 -1.209 0.000 1.007 276 T CB 1.144 69.295 68.868 -1.194 0.000 1.034 276 T HN 0.537 nan 8.240 nan 0.000 0.446 277 K N 1.957 121.899 120.400 -0.762 0.000 2.615 277 K HA 0.555 4.876 4.320 0.002 0.000 0.249 277 K C -1.418 175.062 176.600 -0.201 0.000 0.977 277 K CA -0.460 55.562 56.287 -0.441 0.000 0.833 277 K CB 1.714 34.050 32.500 -0.274 0.000 1.208 277 K HN 0.579 nan 8.250 nan 0.000 0.443 278 S N 3.828 119.442 115.700 -0.143 0.000 2.519 278 S HA 0.445 4.916 4.470 0.002 0.000 0.309 278 S C -1.468 173.117 174.600 -0.025 0.000 1.100 278 S CA -0.696 57.461 58.200 -0.072 0.000 1.059 278 S CB 0.817 63.993 63.200 -0.040 0.000 1.008 278 S HN 0.631 nan 8.310 nan 0.000 0.478 279 K N 3.477 123.871 120.400 -0.010 0.000 2.427 279 K HA 0.749 5.070 4.320 0.002 0.000 0.252 279 K C -0.723 175.888 176.600 0.019 0.000 0.931 279 K CA -0.746 55.550 56.287 0.015 0.000 0.793 279 K CB 1.673 34.190 32.500 0.028 0.000 1.211 279 K HN 0.656 nan 8.250 nan 0.000 0.426 280 A N 3.726 126.563 122.820 0.029 0.000 2.302 280 A HA 0.525 4.846 4.320 0.002 0.000 0.285 280 A C -0.833 176.773 177.584 0.036 0.000 1.105 280 A CA -0.425 51.631 52.037 0.031 0.000 0.816 280 A CB 0.609 19.630 19.000 0.035 0.000 1.067 280 A HN 0.747 nan 8.150 nan 0.000 0.489 281 K N 0.452 120.874 120.400 0.038 0.000 2.477 281 K HA 0.401 4.723 4.320 0.002 0.000 0.255 281 K C -1.355 175.269 176.600 0.041 0.000 0.952 281 K CA -0.800 55.511 56.287 0.041 0.000 0.826 281 K CB 1.748 34.275 32.500 0.045 0.000 1.331 281 K HN 0.661 nan 8.250 nan 0.000 0.437 282 D N 0.056 120.480 120.400 0.040 0.000 2.870 282 D HA -0.132 4.510 4.640 0.002 0.000 0.228 282 D C -0.458 175.866 176.300 0.040 0.000 1.147 282 D CA 0.704 54.727 54.000 0.039 0.000 0.757 282 D CB -1.540 39.284 40.800 0.040 0.000 1.091 282 D HN 0.116 nan 8.370 nan 0.000 0.429 283 V N 1.742 121.680 119.914 0.039 0.000 2.427 283 V HA 0.021 4.142 4.120 0.002 0.000 0.268 283 V C 1.112 177.228 176.094 0.037 0.000 1.046 283 V CA -0.556 61.768 62.300 0.039 0.000 0.970 283 V CB 0.963 32.809 31.823 0.039 0.000 1.001 283 V HN 0.084 nan 8.190 nan 0.000 0.476 284 E N 4.524 124.746 120.200 0.035 0.000 2.558 284 E HA 0.088 4.439 4.350 0.002 0.000 0.255 284 E C 1.234 177.853 176.600 0.031 0.000 0.968 284 E CA 0.735 57.154 56.400 0.032 0.000 0.939 284 E CB 0.030 29.749 29.700 0.031 0.000 0.921 284 E HN 1.029 nan 8.360 nan 0.000 0.477 285 G N 2.693 111.509 108.800 0.027 0.000 2.267 285 G HA2 -0.319 3.642 3.960 0.002 0.000 0.257 285 G HA3 -0.319 3.642 3.960 0.002 0.000 0.257 285 G C 0.677 175.592 174.900 0.026 0.000 0.998 285 G CA 0.430 45.545 45.100 0.025 0.000 0.620 285 G HN 0.531 nan 8.290 nan 0.000 0.529 286 I N -0.984 119.605 120.570 0.031 0.000 4.046 286 I HA 0.561 4.733 4.170 0.002 0.000 0.285 286 I C 2.074 178.211 176.117 0.033 0.000 1.183 286 I CA 1.700 63.020 61.300 0.034 0.000 1.337 286 I CB 0.365 38.393 38.000 0.047 0.000 1.478 286 I HN 1.189 nan 8.210 nan 0.000 0.452 287 G N 0.488 109.310 108.800 0.035 0.000 3.185 287 G HA2 -0.185 3.776 3.960 0.002 0.000 0.242 287 G HA3 -0.185 3.776 3.960 0.002 0.000 0.242 287 G C -0.934 173.989 174.900 0.038 0.000 1.754 287 G CA -0.139 44.982 45.100 0.035 0.000 1.225 287 G HN 0.186 nan 8.290 nan 0.000 0.539 288 D N 1.341 121.764 120.400 0.039 0.000 2.233 288 D HA 0.618 5.259 4.640 0.002 0.000 0.240 288 D C 0.109 176.436 176.300 0.045 0.000 1.074 288 D CA 0.102 54.127 54.000 0.042 0.000 0.838 288 D CB 1.860 42.685 40.800 0.042 0.000 1.124 288 D HN 0.709 nan 8.370 nan 0.000 0.475 289 V N 0.920 120.862 119.914 0.046 0.000 2.971 289 V HA 0.324 4.445 4.120 0.002 0.000 0.309 289 V C -0.498 175.624 176.094 0.047 0.000 1.130 289 V CA -1.139 61.192 62.300 0.051 0.000 0.964 289 V CB 2.449 34.305 31.823 0.056 0.000 1.029 289 V HN 0.253 nan 8.190 nan 0.000 0.427 290 D N 1.869 122.299 120.400 0.050 0.000 2.350 290 D HA 0.493 5.134 4.640 0.002 0.000 0.249 290 D C 0.736 177.064 176.300 0.047 0.000 1.119 290 D CA -0.036 53.990 54.000 0.043 0.000 0.886 290 D CB 1.789 42.616 40.800 0.045 0.000 1.195 290 D HN 0.450 nan 8.370 nan 0.000 0.437 291 L N 0.901 122.149 121.223 0.042 0.000 2.349 291 L HA 0.222 4.563 4.340 0.002 0.000 0.200 291 L C 0.220 177.136 176.870 0.077 0.000 1.064 291 L CA 0.317 55.194 54.840 0.061 0.000 0.821 291 L CB 0.210 42.314 42.059 0.074 0.000 1.027 291 L HN 0.136 nan 8.230 nan 0.000 0.476 292 V N 0.000 119.937 119.914 0.038 0.000 2.789 292 V HA 0.508 4.629 4.120 0.002 0.000 0.311 292 V C -1.156 174.872 176.094 -0.111 0.000 1.073 292 V CA -0.675 61.640 62.300 0.025 0.000 0.921 292 V CB 1.977 33.807 31.823 0.011 0.000 1.009 292 V HN 0.215 nan 8.190 nan 0.000 0.426 293 N N 3.014 121.639 118.700 -0.126 0.000 2.905 293 N HA 0.427 5.168 4.740 0.002 0.000 0.255 293 N C -1.676 173.751 175.510 -0.140 0.000 1.199 293 N CA -0.364 52.553 53.050 -0.222 0.000 0.911 293 N CB 1.594 40.052 38.487 -0.049 0.000 1.550 293 N HN 0.771 nan 8.380 nan 0.000 0.599 294 Y N 0.755 120.845 120.300 -0.350 0.000 2.677 294 Y HA 0.721 5.272 4.550 0.002 0.000 0.334 294 Y C -1.894 173.840 175.900 -0.277 0.000 1.196 294 Y CA -1.328 56.635 58.100 -0.228 0.000 1.059 294 Y CB 0.603 38.858 38.460 -0.341 0.000 1.315 294 Y HN 0.061 nan 8.280 nan 0.000 0.455 295 F N 1.356 121.469 119.950 0.272 0.000 2.507 295 F HA 0.587 5.115 4.527 0.002 0.000 0.327 295 F C 0.015 175.962 175.800 0.246 0.000 1.068 295 F CA -0.727 57.437 58.000 0.273 0.000 0.965 295 F CB 1.968 41.077 39.000 0.183 0.000 1.192 295 F HN 0.593 nan 8.300 nan 0.000 0.476 296 E N 2.046 122.480 120.200 0.390 0.000 2.234 296 E HA 0.523 4.874 4.350 0.002 0.000 0.266 296 E C -1.970 174.754 176.600 0.206 0.000 0.877 296 E CA -0.469 56.074 56.400 0.238 0.000 0.758 296 E CB 2.187 32.013 29.700 0.210 0.000 1.170 296 E HN 0.418 nan 8.360 nan 0.000 0.415 297 V N 2.867 122.878 119.914 0.163 0.000 2.495 297 V HA 0.858 4.980 4.120 0.002 0.000 0.298 297 V C 0.317 176.512 176.094 0.169 0.000 1.031 297 V CA -0.200 62.176 62.300 0.128 0.000 0.871 297 V CB 1.545 33.388 31.823 0.034 0.000 0.988 297 V HN 0.764 nan 8.190 nan 0.000 0.432 298 G N 2.763 111.650 108.800 0.144 0.000 2.579 298 G HA2 0.792 4.754 3.960 0.002 0.000 0.292 298 G HA3 0.792 4.754 3.960 0.002 0.000 0.292 298 G C -1.549 173.420 174.900 0.114 0.000 1.484 298 G CA 0.028 45.216 45.100 0.147 0.000 0.813 298 G HN 1.131 nan 8.290 nan 0.000 0.515 299 A N 0.094 122.981 122.820 0.112 0.000 2.486 299 A HA 0.928 5.250 4.320 0.002 0.000 0.300 299 A C -0.348 177.298 177.584 0.103 0.000 1.048 299 A CA -0.567 51.522 52.037 0.087 0.000 0.696 299 A CB 1.859 20.886 19.000 0.044 0.000 1.278 299 A HN 1.105 nan 8.150 nan 0.000 0.405 300 T N 1.066 115.665 114.554 0.075 0.000 2.829 300 T HA 0.507 4.858 4.350 0.002 0.000 0.280 300 T C -1.117 173.555 174.700 -0.047 0.000 0.999 300 T CA -0.058 62.038 62.100 -0.007 0.000 0.983 300 T CB 0.931 69.714 68.868 -0.142 0.000 0.968 300 T HN 0.500 nan 8.240 nan 0.000 0.446 301 Y N 2.617 122.726 120.300 -0.319 0.000 2.356 301 Y HA 0.456 5.007 4.550 0.002 0.000 0.334 301 Y C -1.255 174.283 175.900 -0.604 0.000 0.958 301 Y CA -1.284 56.584 58.100 -0.386 0.000 1.196 301 Y CB 0.604 38.842 38.460 -0.371 0.000 1.137 301 Y HN 0.637 nan 8.280 nan 0.000 0.485 302 Y N 6.832 126.732 120.300 -0.666 0.000 2.425 302 Y HA 0.156 4.707 4.550 0.002 0.000 0.347 302 Y C 0.206 175.650 175.900 -0.760 0.000 0.976 302 Y CA -0.386 57.394 58.100 -0.533 0.000 1.190 302 Y CB 0.302 38.604 38.460 -0.263 0.000 1.136 302 Y HN 0.695 nan 8.280 nan 0.000 0.517 303 F N 1.143 120.942 119.950 -0.253 0.000 2.206 303 F HA -0.105 4.423 4.527 0.002 0.000 0.298 303 F C 0.646 176.414 175.800 -0.054 0.000 1.090 303 F CA 0.714 58.603 58.000 -0.184 0.000 1.323 303 F CB -0.156 38.795 39.000 -0.082 0.000 1.028 303 F HN 0.562 nan 8.300 nan 0.000 0.492 304 N N -1.679 117.133 118.700 0.186 0.000 3.405 304 N HA 0.034 4.775 4.740 0.002 0.000 0.292 304 N C -0.163 175.419 175.510 0.120 0.000 1.456 304 N CA -0.658 52.464 53.050 0.119 0.000 0.861 304 N CB 0.123 38.674 38.487 0.107 0.000 1.643 304 N HN -0.097 nan 8.380 nan 0.000 0.474 305 K N -0.695 119.742 120.400 0.062 0.000 2.574 305 K HA 0.046 4.368 4.320 0.002 0.000 0.193 305 K C -0.277 176.340 176.600 0.029 0.000 1.035 305 K CA 1.391 57.699 56.287 0.036 0.000 0.982 305 K CB -0.487 32.014 32.500 0.002 0.000 0.795 305 K HN 0.529 nan 8.250 nan 0.000 0.491 306 N N -0.803 117.923 118.700 0.043 0.000 2.460 306 N HA 0.122 4.863 4.740 0.002 0.000 0.193 306 N C -0.304 175.192 175.510 -0.022 0.000 1.080 306 N CA -0.217 52.808 53.050 -0.042 0.000 0.869 306 N CB 0.477 38.963 38.487 -0.003 0.000 1.201 306 N HN 0.024 nan 8.380 nan 0.000 0.457 307 M N 0.668 120.349 119.600 0.136 0.000 2.535 307 M HA 0.467 4.948 4.480 0.002 0.000 0.314 307 M C -1.479 175.024 176.300 0.337 0.000 1.153 307 M CA -0.518 54.918 55.300 0.226 0.000 0.924 307 M CB 1.917 34.635 32.600 0.197 0.000 1.710 307 M HN 0.071 nan 8.290 nan 0.000 0.451 308 S N 0.945 116.813 115.700 0.279 0.000 2.625 308 S HA 0.892 5.363 4.470 0.002 0.000 0.271 308 S C -0.931 173.757 174.600 0.147 0.000 1.161 308 S CA -0.799 57.455 58.200 0.090 0.000 0.820 308 S CB 1.834 64.895 63.200 -0.232 0.000 1.137 308 S HN 0.845 nan 8.310 nan 0.000 0.470 309 T N 0.485 115.045 114.554 0.010 0.000 2.900 309 T HA 0.779 5.130 4.350 0.002 0.000 0.303 309 T C -2.040 172.633 174.700 -0.046 0.000 1.142 309 T CA -0.571 61.509 62.100 -0.034 0.000 1.007 309 T CB 1.175 70.118 68.868 0.125 0.000 1.156 309 T HN 1.239 nan 8.240 nan 0.000 0.490 310 Y N 0.035 120.337 120.300 0.003 0.000 2.670 310 Y HA 0.822 5.373 4.550 0.002 0.000 0.334 310 Y C -1.821 174.105 175.900 0.042 0.000 1.185 310 Y CA -1.381 56.715 58.100 -0.006 0.000 1.053 310 Y CB 0.779 39.212 38.460 -0.045 0.000 1.298 310 Y HN 0.423 nan 8.280 nan 0.000 0.459 311 V N 1.509 121.613 119.914 0.317 0.000 2.638 311 V HA 0.469 4.590 4.120 0.002 0.000 0.306 311 V C -1.533 174.728 176.094 0.278 0.000 1.052 311 V CA -0.539 61.920 62.300 0.265 0.000 0.885 311 V CB 1.673 33.596 31.823 0.167 0.000 0.999 311 V HN 0.806 nan 8.190 nan 0.000 0.424 312 D N 2.329 122.903 120.400 0.289 0.000 2.505 312 D HA 0.327 4.969 4.640 0.002 0.000 0.250 312 D C -1.484 175.014 176.300 0.330 0.000 1.164 312 D CA -0.238 53.931 54.000 0.282 0.000 0.870 312 D CB 1.480 42.393 40.800 0.188 0.000 1.160 312 D HN 0.583 nan 8.370 nan 0.000 0.549 313 Y N 4.581 124.972 120.300 0.152 0.000 2.353 313 Y HA 0.370 4.921 4.550 0.002 0.000 0.340 313 Y C -0.331 175.538 175.900 -0.051 0.000 0.972 313 Y CA -0.940 57.198 58.100 0.063 0.000 1.157 313 Y CB 0.728 39.219 38.460 0.052 0.000 1.157 313 Y HN 0.251 nan 8.280 nan 0.000 0.495 314 I N 8.075 128.662 120.570 0.028 0.000 2.304 314 I HA 0.178 4.350 4.170 0.002 0.000 0.291 314 I C -0.255 175.895 176.117 0.056 0.000 1.018 314 I CA -0.574 60.571 61.300 -0.259 0.000 1.260 314 I CB 1.010 38.411 38.000 -0.998 0.000 1.390 314 I HN 0.603 nan 8.210 nan 0.000 0.475 315 I N 6.428 127.076 120.570 0.130 0.000 2.256 315 I HA 0.109 4.280 4.170 0.002 0.000 0.294 315 I C 0.579 176.782 176.117 0.143 0.000 1.127 315 I CA -0.218 61.182 61.300 0.167 0.000 1.247 315 I CB -0.162 37.912 38.000 0.123 0.000 1.460 315 I HN 0.425 nan 8.210 nan 0.000 0.511 316 N N 4.836 123.575 118.700 0.065 0.000 2.442 316 N HA 0.073 4.814 4.740 0.002 0.000 0.265 316 N C 0.788 176.363 175.510 0.109 0.000 1.138 316 N CA 0.124 53.203 53.050 0.048 0.000 0.956 316 N CB 1.017 39.507 38.487 0.005 0.000 1.067 316 N HN 0.388 nan 8.380 nan 0.000 0.474 317 Q N 2.724 122.603 119.800 0.131 0.000 2.297 317 Q HA 0.157 4.499 4.340 0.002 0.000 0.203 317 Q C 0.256 176.317 176.000 0.102 0.000 0.931 317 Q CA 0.055 55.941 55.803 0.139 0.000 0.885 317 Q CB 0.230 29.079 28.738 0.185 0.000 0.991 317 Q HN 0.619 nan 8.270 nan 0.000 0.498 318 I N 4.544 125.166 120.570 0.088 0.000 3.089 318 I HA -0.188 3.983 4.170 0.002 0.000 0.321 318 I C 0.176 176.341 176.117 0.081 0.000 1.222 318 I CA 0.438 61.787 61.300 0.082 0.000 1.452 318 I CB -0.662 37.390 38.000 0.088 0.000 1.321 318 I HN 0.188 nan 8.210 nan 0.000 0.539 319 D N 4.439 124.886 120.400 0.078 0.000 2.362 319 D HA 0.004 4.646 4.640 0.002 0.000 0.242 319 D C 0.932 177.279 176.300 0.079 0.000 1.132 319 D CA -0.462 53.583 54.000 0.074 0.000 0.907 319 D CB 0.637 41.479 40.800 0.069 0.000 1.195 319 D HN 0.409 nan 8.370 nan 0.000 0.429 320 S N -0.329 115.415 115.700 0.073 0.000 2.469 320 S HA -0.170 4.302 4.470 0.002 0.000 0.238 320 S C 0.990 175.644 174.600 0.091 0.000 0.998 320 S CA 0.718 58.964 58.200 0.077 0.000 0.957 320 S CB -0.210 63.028 63.200 0.064 0.000 0.764 320 S HN 0.469 nan 8.310 nan 0.000 0.514 321 D N 1.111 121.561 120.400 0.083 0.000 2.340 321 D HA 0.058 4.699 4.640 0.002 0.000 0.217 321 D C 0.302 176.665 176.300 0.106 0.000 1.081 321 D CA -0.084 53.963 54.000 0.079 0.000 0.842 321 D CB -0.374 40.458 40.800 0.053 0.000 0.934 321 D HN 0.343 nan 8.370 nan 0.000 0.511 322 N N 1.561 120.337 118.700 0.128 0.000 2.374 322 N HA -0.110 4.631 4.740 0.002 0.000 0.269 322 N C 0.925 176.566 175.510 0.219 0.000 1.310 322 N CA 0.054 53.187 53.050 0.138 0.000 0.877 322 N CB 0.843 39.398 38.487 0.113 0.000 1.096 322 N HN -0.220 nan 8.380 nan 0.000 0.484 323 K N 3.290 123.795 120.400 0.175 0.000 2.442 323 K HA 0.034 4.356 4.320 0.002 0.000 0.198 323 K C 1.174 177.965 176.600 0.318 0.000 1.044 323 K CA 0.713 57.124 56.287 0.206 0.000 0.948 323 K CB 0.098 32.660 32.500 0.104 0.000 0.762 323 K HN 0.594 nan 8.250 nan 0.000 0.472 324 L N -1.539 119.817 121.223 0.222 0.000 2.693 324 L HA 0.201 4.542 4.340 0.002 0.000 0.235 324 L C 0.747 177.579 176.870 -0.063 0.000 1.127 324 L CA 0.234 55.144 54.840 0.116 0.000 0.914 324 L CB 0.412 42.502 42.059 0.052 0.000 1.193 324 L HN 0.355 nan 8.230 nan 0.000 0.502 325 G N 0.463 109.232 108.800 -0.052 0.000 2.143 325 G HA2 -0.253 3.708 3.960 0.002 0.000 0.248 325 G HA3 -0.253 3.708 3.960 0.002 0.000 0.248 325 G C 0.292 175.120 174.900 -0.120 0.000 0.991 325 G CA 0.161 45.086 45.100 -0.292 0.000 0.689 325 G HN 0.093 nan 8.290 nan 0.000 0.522 326 V N 1.099 121.000 119.914 -0.023 0.000 2.599 326 V HA 0.438 4.559 4.120 0.002 0.000 0.300 326 V C 1.728 177.840 176.094 0.030 0.000 1.034 326 V CA 0.328 62.633 62.300 0.009 0.000 1.115 326 V CB 0.744 32.594 31.823 0.046 0.000 0.934 326 V HN 0.899 nan 8.190 nan 0.000 0.485 327 G N 3.620 112.437 108.800 0.029 0.000 2.321 327 G HA2 0.240 4.201 3.960 0.002 0.000 0.237 327 G HA3 0.240 4.201 3.960 0.002 0.000 0.237 327 G C 0.896 175.842 174.900 0.077 0.000 1.282 327 G CA 0.278 45.405 45.100 0.046 0.000 0.886 327 G HN 1.069 nan 8.290 nan 0.000 0.528 328 S N 0.672 116.414 115.700 0.070 0.000 2.512 328 S HA 0.097 4.568 4.470 0.002 0.000 0.216 328 S C 0.542 175.184 174.600 0.071 0.000 1.006 328 S CA -0.072 58.173 58.200 0.075 0.000 0.915 328 S CB 0.351 63.594 63.200 0.072 0.000 0.824 328 S HN 0.565 nan 8.310 nan 0.000 0.497 329 D N 2.167 122.606 120.400 0.065 0.000 2.360 329 D HA 0.301 4.942 4.640 0.002 0.000 0.242 329 D C -0.572 175.759 176.300 0.051 0.000 1.184 329 D CA 0.082 54.117 54.000 0.058 0.000 0.930 329 D CB 0.939 41.769 40.800 0.051 0.000 1.161 329 D HN 0.070 nan 8.370 nan 0.000 0.447 330 D N -0.413 120.012 120.400 0.041 0.000 2.383 330 D HA 0.475 5.116 4.640 0.002 0.000 0.248 330 D C -0.501 175.763 176.300 -0.061 0.000 1.170 330 D CA 0.216 54.216 54.000 0.001 0.000 0.977 330 D CB 0.971 41.809 40.800 0.064 0.000 1.120 330 D HN 0.157 nan 8.370 nan 0.000 0.481 331 T N -0.583 113.862 114.554 -0.181 0.000 3.041 331 T HA 0.475 4.826 4.350 0.002 0.000 0.321 331 T C -1.051 173.456 174.700 -0.322 0.000 1.184 331 T CA -0.671 61.307 62.100 -0.203 0.000 1.050 331 T CB 1.419 70.167 68.868 -0.201 0.000 1.159 331 T HN 0.033 nan 8.240 nan 0.000 0.469 332 V N 1.843 121.648 119.914 -0.181 0.000 2.444 332 V HA 0.811 4.933 4.120 0.002 0.000 0.294 332 V C 0.139 176.344 176.094 0.186 0.000 1.022 332 V CA -0.924 61.319 62.300 -0.095 0.000 0.850 332 V CB 1.460 33.144 31.823 -0.231 0.000 0.992 332 V HN 1.158 nan 8.190 nan 0.000 0.426 333 A N 4.682 127.645 122.820 0.238 0.000 2.306 333 A HA 0.882 5.203 4.320 0.002 0.000 0.314 333 A C -0.573 177.208 177.584 0.329 0.000 1.164 333 A CA -0.481 51.716 52.037 0.266 0.000 0.822 333 A CB 1.190 20.231 19.000 0.069 0.000 1.130 333 A HN 0.853 nan 8.150 nan 0.000 0.496 334 V N 1.103 121.222 119.914 0.341 0.000 2.577 334 V HA 0.791 4.912 4.120 0.002 0.000 0.303 334 V C 0.387 176.488 176.094 0.013 0.000 1.042 334 V CA -0.057 62.356 62.300 0.188 0.000 0.872 334 V CB 1.490 33.465 31.823 0.254 0.000 0.998 334 V HN 1.310 nan 8.190 nan 0.000 0.423 335 G N 3.203 111.768 108.800 -0.391 0.000 2.620 335 G HA2 0.788 4.750 3.960 0.002 0.000 0.301 335 G HA3 0.788 4.750 3.960 0.002 0.000 0.301 335 G C -1.712 172.851 174.900 -0.563 0.000 1.347 335 G CA -0.649 44.083 45.100 -0.614 0.000 0.971 335 G HN 0.836 nan 8.290 nan 0.000 0.488 336 I N 1.495 121.904 120.570 -0.267 0.000 2.499 336 I HA 0.658 4.829 4.170 0.002 0.000 0.288 336 I C -1.305 174.782 176.117 -0.050 0.000 1.048 336 I CA -0.950 60.280 61.300 -0.116 0.000 1.062 336 I CB 1.924 39.905 38.000 -0.032 0.000 1.238 336 I HN 0.238 nan 8.210 nan 0.000 0.426 337 V N 8.005 127.929 119.914 0.017 0.000 2.407 337 V HA 0.314 4.435 4.120 0.002 0.000 0.291 337 V C -1.014 175.153 176.094 0.122 0.000 1.018 337 V CA -0.600 61.735 62.300 0.059 0.000 0.842 337 V CB 1.421 33.296 31.823 0.087 0.000 0.996 337 V HN 0.622 nan 8.190 nan 0.000 0.426 338 Y N 5.731 126.047 120.300 0.026 0.000 2.330 338 Y HA 0.663 5.215 4.550 0.002 0.000 0.336 338 Y C 0.143 176.106 175.900 0.106 0.000 1.036 338 Y CA -0.257 57.882 58.100 0.064 0.000 1.125 338 Y CB 1.273 39.762 38.460 0.048 0.000 1.194 338 Y HN 0.760 nan 8.280 nan 0.000 0.469 339 Q N 5.586 124.966 119.800 -0.700 0.000 2.605 339 Q HA 0.686 5.027 4.340 0.002 0.000 0.296 339 Q C -1.849 173.862 176.000 -0.482 0.000 1.056 339 Q CA -0.925 54.615 55.803 -0.437 0.000 0.778 339 Q CB 3.026 31.648 28.738 -0.193 0.000 1.497 339 Q HN 0.674 nan 8.270 nan 0.000 0.443 340 F N 0.000 119.807 119.950 -0.238 0.000 2.286 340 F HA 0.000 4.528 4.527 0.002 0.000 0.279 340 F CA 0.000 57.949 58.000 -0.086 0.000 1.383 340 F CB 0.000 39.019 39.000 0.032 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574