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 3k19_1_G 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 0.000 177.725 177.584 0.235 0.000 1.274 1 A CA 0.000 52.193 52.037 0.259 0.000 0.836 1 A CB 0.000 19.207 19.000 0.346 0.000 0.831 2 E N 3.059 123.357 120.200 0.165 0.000 2.292 2 E HA 0.256 4.607 4.350 0.001 0.000 0.265 2 E C 0.738 177.429 176.600 0.153 0.000 1.093 2 E CA 0.071 56.565 56.400 0.156 0.000 0.922 2 E CB 0.122 29.887 29.700 0.110 0.000 1.001 2 E HN 0.690 nan 8.360 nan 0.000 0.444 3 I N 2.425 123.107 120.570 0.187 0.000 3.883 3 I HA 0.270 4.441 4.170 0.001 0.000 0.326 3 I C -0.363 175.884 176.117 0.218 0.000 1.283 3 I CA -0.361 61.043 61.300 0.173 0.000 1.161 3 I CB 0.143 38.245 38.000 0.171 0.000 1.012 3 I HN 0.368 nan 8.210 nan 0.000 0.421 4 Y N 1.636 121.971 120.300 0.058 0.000 2.521 4 Y HA 0.551 5.101 4.550 0.001 0.000 0.332 4 Y C -1.673 174.252 175.900 0.042 0.000 1.121 4 Y CA -1.133 56.990 58.100 0.040 0.000 1.037 4 Y CB 1.531 40.008 38.460 0.028 0.000 1.330 4 Y HN 0.080 nan 8.280 nan 0.000 0.452 5 N N 4.687 123.070 118.700 -0.528 0.000 3.151 5 N HA 0.231 4.972 4.740 0.001 0.000 0.219 5 N C -2.346 172.925 175.510 -0.398 0.000 1.434 5 N CA -0.416 52.459 53.050 -0.293 0.000 0.767 5 N CB 0.552 38.981 38.487 -0.097 0.000 1.564 5 N HN 0.547 nan 8.380 nan 0.000 0.612 6 K N 1.501 121.650 120.400 -0.420 0.000 2.525 6 K HA 0.355 4.675 4.320 0.001 0.000 0.254 6 K C -0.871 175.713 176.600 -0.027 0.000 0.934 6 K CA -0.410 55.736 56.287 -0.236 0.000 0.802 6 K CB 1.456 33.762 32.500 -0.324 0.000 1.295 6 K HN 0.380 nan 8.250 nan 0.000 0.433 7 D N 1.043 121.441 120.400 -0.003 0.000 2.835 7 D HA -0.152 4.489 4.640 0.001 0.000 0.230 7 D C 0.738 177.072 176.300 0.056 0.000 1.130 7 D CA 1.752 55.775 54.000 0.037 0.000 0.738 7 D CB -1.217 39.621 40.800 0.062 0.000 1.090 7 D HN 1.017 nan 8.370 nan 0.000 0.433 8 G N -0.089 108.738 108.800 0.045 0.000 2.168 8 G HA2 -0.373 3.587 3.960 0.001 0.000 0.263 8 G HA3 -0.373 3.587 3.960 0.001 0.000 0.263 8 G C 0.097 175.050 174.900 0.087 0.000 0.977 8 G CA 0.480 45.615 45.100 0.060 0.000 0.659 8 G HN 0.661 nan 8.290 nan 0.000 0.533 9 N N 0.223 118.991 118.700 0.114 0.000 2.483 9 N HA 0.536 5.276 4.740 0.001 0.000 0.267 9 N C -0.358 175.286 175.510 0.223 0.000 0.998 9 N CA -0.674 52.475 53.050 0.166 0.000 0.918 9 N CB 0.729 39.327 38.487 0.185 0.000 1.215 9 N HN 0.582 nan 8.380 nan 0.000 0.500 10 K N 1.255 121.768 120.400 0.189 0.000 2.244 10 K HA 0.644 4.965 4.320 0.001 0.000 0.260 10 K C -1.266 175.470 176.600 0.226 0.000 0.951 10 K CA -0.859 55.553 56.287 0.210 0.000 0.826 10 K CB 1.702 34.276 32.500 0.124 0.000 1.108 10 K HN 0.064 nan 8.250 nan 0.000 0.433 11 V N 2.618 122.697 119.914 0.275 0.000 2.384 11 V HA 0.172 4.293 4.120 0.001 0.000 0.287 11 V C -0.925 175.306 176.094 0.230 0.000 1.020 11 V CA -0.625 61.798 62.300 0.204 0.000 0.850 11 V CB 1.392 33.264 31.823 0.080 0.000 0.987 11 V HN 0.881 nan 8.190 nan 0.000 0.436 12 D N 4.540 125.097 120.400 0.262 0.000 2.392 12 D HA 0.309 4.949 4.640 0.001 0.000 0.228 12 D C -0.764 175.778 176.300 0.402 0.000 1.074 12 D CA -0.389 53.784 54.000 0.288 0.000 0.838 12 D CB 1.648 42.586 40.800 0.230 0.000 1.067 12 D HN 0.370 nan 8.370 nan 0.000 0.511 13 L N 6.985 128.432 121.223 0.374 0.000 2.270 13 L HA 0.330 4.670 4.340 0.001 0.000 0.286 13 L C -1.098 176.045 176.870 0.454 0.000 1.059 13 L CA -0.512 54.569 54.840 0.402 0.000 0.839 13 L CB -0.241 42.026 42.059 0.347 0.000 1.221 13 L HN 0.325 nan 8.230 nan 0.000 0.431 14 Y N 3.108 123.479 120.300 0.119 0.000 2.654 14 Y HA 1.037 5.588 4.550 0.001 0.000 0.328 14 Y C 0.459 176.019 175.900 -0.567 0.000 1.174 14 Y CA -0.533 57.395 58.100 -0.286 0.000 1.293 14 Y CB 1.095 39.433 38.460 -0.203 0.000 1.464 14 Y HN 0.692 nan 8.280 nan 0.000 0.559 15 G N 0.198 108.484 108.800 -0.857 0.000 2.341 15 G HA2 0.456 4.416 3.960 0.001 0.000 0.293 15 G HA3 0.456 4.416 3.960 0.001 0.000 0.293 15 G C -2.194 172.431 174.900 -0.458 0.000 1.298 15 G CA -0.794 43.948 45.100 -0.596 0.000 0.868 15 G HN 1.136 nan 8.290 nan 0.000 0.540 16 K N -1.904 118.437 120.400 -0.098 0.000 2.639 16 K HA 0.718 5.038 4.320 0.001 0.000 0.279 16 K C -1.097 175.547 176.600 0.072 0.000 0.976 16 K CA -0.531 55.772 56.287 0.027 0.000 0.861 16 K CB 1.512 33.988 32.500 -0.040 0.000 1.436 16 K HN 1.862 nan 8.250 nan 0.000 0.400 17 A N 1.827 124.729 122.820 0.137 0.000 2.267 17 A HA 0.568 4.889 4.320 0.001 0.000 0.315 17 A C -0.887 176.668 177.584 -0.049 0.000 1.297 17 A CA -0.740 51.322 52.037 0.041 0.000 0.865 17 A CB 0.941 20.001 19.000 0.101 0.000 1.165 17 A HN 0.378 nan 8.150 nan 0.000 0.513 18 V N 3.138 122.900 119.914 -0.254 0.000 2.293 18 V HA 0.481 4.601 4.120 0.001 0.000 0.275 18 V C 0.967 176.955 176.094 -0.176 0.000 1.021 18 V CA -0.307 61.826 62.300 -0.279 0.000 0.815 18 V CB 1.190 32.641 31.823 -0.619 0.000 1.025 18 V HN 1.024 nan 8.190 nan 0.000 0.448 19 G N 4.735 113.495 108.800 -0.067 0.000 2.358 19 G HA2 0.490 4.451 3.960 0.001 0.000 0.273 19 G HA3 0.490 4.451 3.960 0.001 0.000 0.273 19 G C -0.983 173.915 174.900 -0.003 0.000 1.215 19 G CA 0.029 45.117 45.100 -0.021 0.000 0.910 19 G HN 0.496 nan 8.290 nan 0.000 0.467 20 L N 1.957 123.208 121.223 0.047 0.000 2.434 20 L HA 0.759 5.100 4.340 0.001 0.000 0.260 20 L C -1.076 175.868 176.870 0.124 0.000 0.983 20 L CA -1.109 53.791 54.840 0.100 0.000 0.820 20 L CB 2.475 44.639 42.059 0.176 0.000 1.361 20 L HN 0.693 nan 8.230 nan 0.000 0.410 21 H N 2.142 121.251 119.070 0.066 0.000 2.954 21 H HA 0.617 5.173 4.556 0.001 0.000 0.361 21 H C -1.777 173.606 175.328 0.092 0.000 1.122 21 H CA -0.360 55.656 56.048 -0.053 0.000 1.217 21 H CB 1.330 30.964 29.762 -0.213 0.000 1.776 21 H HN 0.467 nan 8.280 nan 0.000 0.533 22 Y N 3.779 123.759 120.300 -0.534 0.000 2.360 22 Y HA 0.356 4.907 4.550 0.001 0.000 0.337 22 Y C -0.851 174.832 175.900 -0.363 0.000 1.039 22 Y CA -1.102 56.861 58.100 -0.227 0.000 1.109 22 Y CB 0.812 39.214 38.460 -0.097 0.000 1.201 22 Y HN 0.499 nan 8.280 nan 0.000 0.458 23 F N 1.722 121.855 119.950 0.305 0.000 2.445 23 F HA 0.586 5.113 4.527 0.001 0.000 0.348 23 F C -0.006 175.898 175.800 0.174 0.000 1.125 23 F CA -0.312 57.832 58.000 0.241 0.000 0.983 23 F CB 1.519 40.641 39.000 0.204 0.000 1.198 23 F HN 0.256 nan 8.300 nan 0.000 0.436 24 S N 1.708 117.582 115.700 0.291 0.000 2.579 24 S HA 0.462 4.933 4.470 0.001 0.000 0.272 24 S C -0.984 173.717 174.600 0.168 0.000 1.141 24 S CA -1.377 56.946 58.200 0.204 0.000 0.843 24 S CB 2.181 65.470 63.200 0.148 0.000 1.122 24 S HN 0.548 nan 8.310 nan 0.000 0.468 25 K N 0.691 121.171 120.400 0.133 0.000 2.202 25 K HA 0.645 4.965 4.320 0.001 0.000 0.264 25 K C 0.794 177.446 176.600 0.087 0.000 1.010 25 K CA -0.054 56.297 56.287 0.108 0.000 0.940 25 K CB -0.140 32.414 32.500 0.090 0.000 0.983 25 K HN 0.990 nan 8.250 nan 0.000 0.475 26 G N 1.620 110.466 108.800 0.076 0.000 2.645 26 G HA2 -0.352 3.609 3.960 0.001 0.000 0.246 26 G HA3 -0.352 3.609 3.960 0.001 0.000 0.246 26 G C 0.222 175.156 174.900 0.057 0.000 1.322 26 G CA 0.235 45.371 45.100 0.060 0.000 0.898 26 G HN 0.815 nan 8.290 nan 0.000 0.573 27 N N 1.986 120.711 118.700 0.042 0.000 2.609 27 N HA 0.156 4.897 4.740 0.001 0.000 0.190 27 N C 2.025 177.552 175.510 0.028 0.000 1.157 27 N CA 2.007 55.076 53.050 0.031 0.000 0.918 27 N CB -0.840 37.660 38.487 0.020 0.000 0.978 27 N HN 2.149 nan 8.380 nan 0.000 0.448 28 G N 0.624 109.448 108.800 0.040 0.000 2.153 28 G HA2 -0.336 3.624 3.960 0.001 0.000 0.252 28 G HA3 -0.336 3.624 3.960 0.001 0.000 0.252 28 G C 0.615 175.526 174.900 0.018 0.000 0.994 28 G CA 0.622 45.746 45.100 0.041 0.000 0.698 28 G HN 0.585 nan 8.290 nan 0.000 0.521 29 E N -0.257 119.950 120.200 0.011 0.000 2.299 29 E HA 0.035 4.385 4.350 0.001 0.000 0.193 29 E C 1.842 178.437 176.600 -0.007 0.000 0.998 29 E CA 0.634 57.031 56.400 -0.005 0.000 0.851 29 E CB -0.161 29.536 29.700 -0.005 0.000 0.795 29 E HN 0.577 nan 8.360 nan 0.000 0.492 30 N N 0.585 119.291 118.700 0.010 0.000 2.236 30 N HA -0.016 4.724 4.740 0.001 0.000 0.196 30 N C 0.149 175.672 175.510 0.022 0.000 1.114 30 N CA 0.117 53.175 53.050 0.014 0.000 0.859 30 N CB 0.502 39.006 38.487 0.029 0.000 0.982 30 N HN 0.069 nan 8.380 nan 0.000 0.493 31 S N -0.809 114.906 115.700 0.025 0.000 2.686 31 S HA 0.042 4.513 4.470 0.001 0.000 0.270 31 S C 1.029 175.643 174.600 0.022 0.000 1.194 31 S CA -0.666 57.559 58.200 0.041 0.000 0.990 31 S CB 0.518 63.754 63.200 0.059 0.000 1.029 31 S HN 0.274 nan 8.310 nan 0.000 0.560 32 Y N 0.794 121.026 120.300 -0.112 0.000 2.184 32 Y HA 0.222 4.772 4.550 0.001 0.000 0.290 32 Y C 2.017 177.798 175.900 -0.199 0.000 1.129 32 Y CA 1.835 59.824 58.100 -0.185 0.000 1.144 32 Y CB -0.807 37.461 38.460 -0.319 0.000 0.995 32 Y HN 0.735 nan 8.280 nan 0.000 0.513 33 G N -1.044 107.579 108.800 -0.295 0.000 3.062 33 G HA2 0.449 4.410 3.960 0.001 0.000 0.228 33 G HA3 0.449 4.410 3.960 0.001 0.000 0.228 33 G C 0.452 175.441 174.900 0.149 0.000 1.094 33 G CA 0.321 45.275 45.100 -0.244 0.000 0.782 33 G HN 0.913 nan 8.290 nan 0.000 0.541 34 G N -0.141 108.718 108.800 0.097 0.000 2.500 34 G HA2 -0.078 3.883 3.960 0.001 0.000 0.209 34 G HA3 -0.078 3.883 3.960 0.001 0.000 0.209 34 G C -1.056 173.945 174.900 0.169 0.000 1.283 34 G CA -0.147 45.020 45.100 0.112 0.000 0.960 34 G HN 0.767 nan 8.290 nan 0.000 0.528 35 N N 0.192 118.933 118.700 0.069 0.000 2.493 35 N HA 0.609 5.350 4.740 0.001 0.000 0.279 35 N C -0.082 175.339 175.510 -0.147 0.000 1.082 35 N CA 0.892 53.951 53.050 0.015 0.000 0.963 35 N CB 1.625 40.141 38.487 0.049 0.000 1.627 35 N HN 2.572 nan 8.380 nan 0.000 0.499 36 G N 2.030 110.588 108.800 -0.404 0.000 2.353 36 G HA2 -0.116 3.844 3.960 0.001 0.000 0.615 36 G HA3 -0.116 3.844 3.960 0.001 0.000 0.615 36 G C -1.315 173.080 174.900 -0.842 0.000 1.280 36 G CA -0.783 43.957 45.100 -0.600 0.000 1.000 36 G HN 0.646 nan 8.290 nan 0.000 0.516 37 D N -0.054 120.055 120.400 -0.484 0.000 2.533 37 D HA 0.341 4.981 4.640 0.001 0.000 0.236 37 D C 1.257 177.391 176.300 -0.277 0.000 1.137 37 D CA 0.405 54.255 54.000 -0.250 0.000 0.867 37 D CB 0.346 41.117 40.800 -0.049 0.000 1.170 37 D HN 0.329 nan 8.370 nan 0.000 0.474 38 M N 2.434 121.898 119.600 -0.228 0.000 2.625 38 M HA 0.074 4.554 4.480 0.001 0.000 0.396 38 M C -0.143 176.170 176.300 0.022 0.000 1.174 38 M CA -0.305 54.855 55.300 -0.233 0.000 0.898 38 M CB -0.231 32.038 32.600 -0.552 0.000 1.450 38 M HN 0.209 nan 8.290 nan 0.000 0.522 39 T N 2.530 117.110 114.554 0.044 0.000 2.946 39 T HA 0.228 4.579 4.350 0.001 0.000 0.311 39 T C -0.410 174.405 174.700 0.192 0.000 1.063 39 T CA 0.679 62.833 62.100 0.090 0.000 1.139 39 T CB 0.091 68.984 68.868 0.040 0.000 0.994 39 T HN 0.432 nan 8.240 nan 0.000 0.547 40 Y N -0.784 119.532 120.300 0.026 0.000 2.713 40 Y HA 0.717 5.268 4.550 0.001 0.000 0.335 40 Y C -1.143 174.807 175.900 0.084 0.000 1.222 40 Y CA -1.782 56.346 58.100 0.048 0.000 1.061 40 Y CB 0.693 39.163 38.460 0.017 0.000 1.314 40 Y HN 0.781 nan 8.280 nan 0.000 0.453 41 A N 1.979 124.914 122.820 0.193 0.000 2.479 41 A HA 0.970 5.290 4.320 0.001 0.000 0.296 41 A C -1.272 176.485 177.584 0.289 0.000 1.121 41 A CA -1.201 50.909 52.037 0.122 0.000 0.743 41 A CB 1.903 20.988 19.000 0.140 0.000 1.323 41 A HN 0.668 nan 8.150 nan 0.000 0.415 42 R N -0.478 120.134 120.500 0.186 0.000 2.807 42 R HA 0.796 5.137 4.340 0.001 0.000 0.276 42 R C -1.885 174.465 176.300 0.084 0.000 0.979 42 R CA -0.707 55.479 56.100 0.144 0.000 0.928 42 R CB 1.703 32.044 30.300 0.069 0.000 1.191 42 R HN 0.669 nan 8.270 nan 0.000 0.471 43 L N -0.650 120.568 121.223 -0.007 0.000 2.466 43 L HA 0.810 5.150 4.340 0.001 0.000 0.258 43 L C -0.744 175.836 176.870 -0.483 0.000 0.973 43 L CA -0.035 54.742 54.840 -0.104 0.000 0.826 43 L CB 2.484 44.682 42.059 0.232 0.000 1.372 43 L HN 0.802 nan 8.230 nan 0.000 0.409 44 G N 1.804 110.254 108.800 -0.584 0.000 2.349 44 G HA2 0.552 4.513 3.960 0.001 0.000 0.294 44 G HA3 0.552 4.513 3.960 0.001 0.000 0.294 44 G C -2.154 172.560 174.900 -0.311 0.000 1.380 44 G CA -0.106 44.586 45.100 -0.680 0.000 0.811 44 G HN 1.082 nan 8.290 nan 0.000 0.519 45 F N -0.792 119.228 119.950 0.117 0.000 2.588 45 F HA 0.783 5.310 4.527 0.001 0.000 0.314 45 F C -0.828 175.179 175.800 0.346 0.000 1.134 45 F CA -1.728 56.449 58.000 0.295 0.000 0.961 45 F CB 1.537 40.676 39.000 0.232 0.000 1.239 45 F HN 0.386 nan 8.300 nan 0.000 0.448 46 K N 2.999 123.741 120.400 0.569 0.000 2.263 46 K HA 0.650 4.970 4.320 0.001 0.000 0.272 46 K C -0.056 176.775 176.600 0.384 0.000 1.033 46 K CA -0.752 55.754 56.287 0.366 0.000 0.884 46 K CB 1.867 34.474 32.500 0.178 0.000 1.107 46 K HN 0.986 nan 8.250 nan 0.000 0.460 47 G N 2.279 111.318 108.800 0.398 0.000 2.372 47 G HA2 0.320 4.281 3.960 0.001 0.000 0.323 47 G HA3 0.320 4.281 3.960 0.001 0.000 0.323 47 G C -1.183 173.872 174.900 0.258 0.000 1.152 47 G CA -0.311 44.959 45.100 0.283 0.000 0.906 47 G HN 0.623 nan 8.290 nan 0.000 0.460 48 E N 0.822 121.148 120.200 0.209 0.000 2.274 48 E HA 0.489 4.840 4.350 0.001 0.000 0.269 48 E C -1.426 175.274 176.600 0.168 0.000 0.891 48 E CA -0.609 55.915 56.400 0.207 0.000 0.784 48 E CB 2.146 31.947 29.700 0.167 0.000 1.225 48 E HN 0.392 nan 8.360 nan 0.000 0.412 49 T N 3.317 117.972 114.554 0.168 0.000 2.848 49 T HA 0.266 4.616 4.350 0.001 0.000 0.285 49 T C -1.042 173.736 174.700 0.130 0.000 0.995 49 T CA -0.544 61.636 62.100 0.134 0.000 0.970 49 T CB 1.283 70.219 68.868 0.113 0.000 0.976 49 T HN 0.449 nan 8.240 nan 0.000 0.441 50 Q N 5.014 124.879 119.800 0.109 0.000 2.389 50 Q HA 0.314 4.655 4.340 0.001 0.000 0.244 50 Q C 1.110 177.164 176.000 0.090 0.000 1.056 50 Q CA -0.290 55.574 55.803 0.102 0.000 0.908 50 Q CB 0.980 29.770 28.738 0.086 0.000 1.273 50 Q HN 0.734 nan 8.270 nan 0.000 0.471 51 I N 1.456 122.083 120.570 0.095 0.000 2.493 51 I HA -0.262 3.909 4.170 0.001 0.000 0.254 51 I C 0.680 176.840 176.117 0.071 0.000 1.160 51 I CA 1.024 62.369 61.300 0.075 0.000 1.445 51 I CB -0.296 37.744 38.000 0.067 0.000 1.086 51 I HN 0.690 nan 8.210 nan 0.000 0.433 52 N N -2.850 115.902 118.700 0.087 0.000 3.505 52 N HA 0.053 4.794 4.740 0.001 0.000 0.349 52 N C 0.244 175.813 175.510 0.097 0.000 1.491 52 N CA -0.126 52.975 53.050 0.085 0.000 0.859 52 N CB 0.205 38.742 38.487 0.083 0.000 2.068 52 N HN -0.320 nan 8.380 nan 0.000 0.500 53 S N -0.897 114.860 115.700 0.096 0.000 2.382 53 S HA -0.048 4.423 4.470 0.001 0.000 0.228 53 S C 0.200 174.865 174.600 0.108 0.000 1.027 53 S CA 1.558 59.811 58.200 0.089 0.000 0.991 53 S CB -0.512 62.733 63.200 0.075 0.000 0.823 53 S HN 0.571 nan 8.310 nan 0.000 0.469 54 D N -0.381 120.117 120.400 0.164 0.000 2.423 54 D HA 0.196 4.837 4.640 0.001 0.000 0.212 54 D C -0.064 176.428 176.300 0.319 0.000 1.060 54 D CA 0.050 54.171 54.000 0.202 0.000 0.872 54 D CB 0.123 41.060 40.800 0.227 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.307 122.704 121.223 0.289 0.000 2.282 55 L HA 0.334 4.674 4.340 0.001 0.000 0.288 55 L C -0.540 176.444 176.870 0.189 0.000 1.033 55 L CA 0.208 55.200 54.840 0.253 0.000 0.807 55 L CB 1.726 43.862 42.059 0.129 0.000 1.209 55 L HN -0.293 nan 8.230 nan 0.000 0.423 56 T N 3.825 118.509 114.554 0.218 0.000 2.812 56 T HA 0.669 5.020 4.350 0.001 0.000 0.282 56 T C -0.025 174.844 174.700 0.282 0.000 0.990 56 T CA -0.536 61.697 62.100 0.223 0.000 0.960 56 T CB 1.400 70.398 68.868 0.216 0.000 0.948 56 T HN 0.758 nan 8.240 nan 0.000 0.438 57 G N 2.381 111.317 108.800 0.228 0.000 2.371 57 G HA2 0.680 4.641 3.960 0.001 0.000 0.326 57 G HA3 0.680 4.641 3.960 0.001 0.000 0.326 57 G C -1.304 173.765 174.900 0.280 0.000 1.127 57 G CA -0.652 44.559 45.100 0.186 0.000 0.885 57 G HN 0.723 nan 8.290 nan 0.000 0.477 58 Y N -0.748 119.640 120.300 0.147 0.000 2.597 58 Y HA 0.822 5.373 4.550 0.001 0.000 0.340 58 Y C -0.015 175.982 175.900 0.161 0.000 1.097 58 Y CA -1.399 56.793 58.100 0.152 0.000 1.037 58 Y CB 1.506 40.062 38.460 0.160 0.000 1.305 58 Y HN 0.859 nan 8.280 nan 0.000 0.463 59 G N 0.911 109.870 108.800 0.265 0.000 2.696 59 G HA2 0.554 4.515 3.960 0.001 0.000 0.295 59 G HA3 0.554 4.515 3.960 0.001 0.000 0.295 59 G C -2.436 172.533 174.900 0.115 0.000 1.398 59 G CA -0.977 44.209 45.100 0.144 0.000 0.920 59 G HN 0.851 nan 8.290 nan 0.000 0.492 60 Q N -0.487 119.152 119.800 -0.268 0.000 2.391 60 Q HA 0.558 4.898 4.340 0.001 0.000 0.279 60 Q C -2.338 173.329 176.000 -0.554 0.000 1.028 60 Q CA -0.952 54.589 55.803 -0.437 0.000 0.836 60 Q CB 2.967 31.395 28.738 -0.516 0.000 1.414 60 Q HN 0.673 nan 8.270 nan 0.000 0.397 61 W N 3.165 123.904 121.300 -0.935 0.000 3.259 61 W HA 0.513 5.173 4.660 0.001 0.000 0.331 61 W C -1.964 174.289 176.519 -0.444 0.000 1.144 61 W CA -0.261 56.670 57.345 -0.689 0.000 1.227 61 W CB 1.521 30.494 29.460 -0.812 0.000 1.371 61 W HN 0.659 nan 8.180 nan 0.000 0.491 62 E N 5.539 125.140 120.200 -0.998 0.000 2.260 62 E HA 0.270 4.621 4.350 0.001 0.000 0.266 62 E C -2.182 173.852 176.600 -0.944 0.000 0.887 62 E CA -0.727 55.147 56.400 -0.877 0.000 0.777 62 E CB 1.732 31.244 29.700 -0.313 0.000 1.205 62 E HN 0.515 nan 8.360 nan 0.000 0.414 63 Y N 3.208 122.833 120.300 -1.126 0.000 2.528 63 Y HA 0.475 5.026 4.550 0.001 0.000 0.335 63 Y C -0.870 174.719 175.900 -0.519 0.000 1.093 63 Y CA -0.842 56.767 58.100 -0.819 0.000 1.134 63 Y CB 1.786 39.736 38.460 -0.849 0.000 1.253 63 Y HN 0.597 nan 8.280 nan 0.000 0.478 64 N N 2.946 121.134 118.700 -0.854 0.000 2.531 64 N HA 0.328 5.069 4.740 0.001 0.000 0.268 64 N C -2.207 173.055 175.510 -0.414 0.000 1.023 64 N CA -0.340 52.446 53.050 -0.440 0.000 0.896 64 N CB 0.351 38.599 38.487 -0.399 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.892 121.921 119.950 0.132 0.000 2.391 65 F HA 0.358 4.886 4.527 0.001 0.000 0.359 65 F C 0.770 176.650 175.800 0.133 0.000 1.122 65 F CA -0.685 57.420 58.000 0.175 0.000 1.120 65 F CB 1.116 40.236 39.000 0.200 0.000 1.142 65 F HN 0.220 nan 8.300 nan 0.000 0.483 66 Q N 1.763 121.693 119.800 0.218 0.000 2.340 66 Q HA 0.262 4.603 4.340 0.001 0.000 0.249 66 Q C 0.924 177.024 176.000 0.166 0.000 0.957 66 Q CA 0.151 56.049 55.803 0.159 0.000 0.882 66 Q CB 1.532 30.303 28.738 0.054 0.000 1.235 66 Q HN 0.954 nan 8.270 nan 0.000 0.439 67 G N 1.353 110.235 108.800 0.136 0.000 3.228 67 G HA2 -0.070 3.891 3.960 0.001 0.000 0.245 67 G HA3 -0.070 3.891 3.960 0.001 0.000 0.245 67 G C 0.481 175.413 174.900 0.053 0.000 1.051 67 G CA -0.203 44.953 45.100 0.093 0.000 0.809 67 G HN 0.592 nan 8.290 nan 0.000 0.531 68 N N 0.206 118.928 118.700 0.037 0.000 2.230 68 N HA 0.090 4.831 4.740 0.001 0.000 0.202 68 N C -0.175 175.334 175.510 -0.001 0.000 1.119 68 N CA -0.513 52.540 53.050 0.004 0.000 0.851 68 N CB -0.037 38.429 38.487 -0.034 0.000 0.990 68 N HN -0.034 nan 8.380 nan 0.000 0.497 69 N N 0.429 119.139 118.700 0.016 0.000 2.476 69 N HA 0.187 4.928 4.740 0.001 0.000 0.275 69 N C 0.268 175.788 175.510 0.017 0.000 1.190 69 N CA -0.377 52.681 53.050 0.013 0.000 0.977 69 N CB 1.437 39.937 38.487 0.023 0.000 1.200 69 N HN 0.318 nan 8.380 nan 0.000 0.515 70 S N -0.409 115.298 115.700 0.012 0.000 2.652 70 S HA 0.208 4.679 4.470 0.001 0.000 0.267 70 S C 0.487 175.098 174.600 0.019 0.000 1.201 70 S CA -0.335 57.873 58.200 0.013 0.000 0.996 70 S CB 0.594 63.799 63.200 0.008 0.000 1.054 70 S HN 0.528 nan 8.310 nan 0.000 0.561 71 E N -0.119 120.090 120.200 0.016 0.000 2.444 71 E HA 0.223 4.574 4.350 0.001 0.000 0.191 71 E C 1.037 177.646 176.600 0.016 0.000 1.041 71 E CA -0.068 56.343 56.400 0.018 0.000 0.883 71 E CB 0.183 29.892 29.700 0.014 0.000 1.024 71 E HN 0.699 nan 8.360 nan 0.000 0.470 72 G N 1.043 109.851 108.800 0.013 0.000 3.137 72 G HA2 0.235 4.196 3.960 0.001 0.000 0.163 72 G HA3 0.235 4.196 3.960 0.001 0.000 0.163 72 G C 1.148 176.055 174.900 0.012 0.000 1.602 72 G CA 0.308 45.415 45.100 0.010 0.000 1.067 72 G HN 0.172 nan 8.290 nan 0.000 0.568 73 A N 0.386 123.211 122.820 0.008 0.000 1.930 73 A HA -0.009 4.311 4.320 0.001 0.000 0.217 73 A C 1.754 179.343 177.584 0.009 0.000 1.175 73 A CA 2.239 54.280 52.037 0.007 0.000 0.627 73 A CB -0.486 18.516 19.000 0.003 0.000 0.815 73 A HN 0.545 nan 8.150 nan 0.000 0.443 74 D N -0.211 120.193 120.400 0.007 0.000 2.336 74 D HA 0.346 4.986 4.640 0.001 0.000 0.228 74 D C 1.275 177.584 176.300 0.015 0.000 1.120 74 D CA 0.622 54.626 54.000 0.005 0.000 0.839 74 D CB -0.294 40.505 40.800 -0.002 0.000 0.932 74 D HN 0.306 nan 8.370 nan 0.000 0.509 75 A N 0.566 123.401 122.820 0.025 0.000 2.032 75 A HA -0.235 4.085 4.320 0.001 0.000 0.221 75 A C 2.088 179.706 177.584 0.057 0.000 1.165 75 A CA 1.247 53.309 52.037 0.042 0.000 0.645 75 A CB -0.224 18.803 19.000 0.046 0.000 0.807 75 A HN 0.131 nan 8.150 nan 0.000 0.453 76 Q N -0.475 119.352 119.800 0.045 0.000 2.402 76 Q HA 0.033 4.374 4.340 0.001 0.000 0.206 76 Q C 0.196 176.208 176.000 0.020 0.000 0.919 76 Q CA 0.416 56.249 55.803 0.051 0.000 0.923 76 Q CB -0.640 28.124 28.738 0.044 0.000 1.048 76 Q HN 0.523 nan 8.270 nan 0.000 0.515 77 T N 1.291 115.847 114.554 0.003 0.000 2.704 77 T HA 0.201 4.551 4.350 0.001 0.000 0.271 77 T C 1.140 175.816 174.700 -0.041 0.000 1.000 77 T CA 1.204 63.290 62.100 -0.024 0.000 1.216 77 T CB -0.009 68.842 68.868 -0.028 0.000 0.961 77 T HN 0.585 nan 8.240 nan 0.000 0.515 78 G N 4.080 112.837 108.800 -0.072 0.000 2.259 78 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 78 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 78 G C 0.171 174.973 174.900 -0.164 0.000 1.001 78 G CA -0.656 44.377 45.100 -0.112 0.000 0.627 78 G HN 0.623 nan 8.290 nan 0.000 0.501 79 N N 2.022 120.641 118.700 -0.135 0.000 2.492 79 N HA 0.523 5.263 4.740 0.001 0.000 0.260 79 N C 0.268 175.541 175.510 -0.395 0.000 1.215 79 N CA 1.004 53.901 53.050 -0.254 0.000 0.923 79 N CB 0.822 39.292 38.487 -0.029 0.000 1.092 79 N HN 0.941 nan 8.380 nan 0.000 0.448 80 K N -1.663 118.223 120.400 -0.856 0.000 2.703 80 K HA 0.243 4.563 4.320 0.001 0.000 0.285 80 K C -1.581 174.404 176.600 -1.026 0.000 1.014 80 K CA -0.812 55.059 56.287 -0.694 0.000 0.858 80 K CB 0.172 32.432 32.500 -0.400 0.000 1.467 80 K HN 0.227 nan 8.250 nan 0.000 0.383 81 T N 2.252 116.530 114.554 -0.460 0.000 2.749 81 T HA 0.233 4.583 4.350 0.001 0.000 0.295 81 T C 0.941 175.465 174.700 -0.292 0.000 0.936 81 T CA -0.416 61.527 62.100 -0.262 0.000 1.060 81 T CB 0.919 69.863 68.868 0.125 0.000 0.904 81 T HN 0.492 nan 8.240 nan 0.000 0.500 82 R N 2.153 122.439 120.500 -0.358 0.000 2.090 82 R HA 0.301 4.642 4.340 0.001 0.000 0.219 82 R C 0.191 176.358 176.300 -0.222 0.000 1.100 82 R CA 0.662 56.584 56.100 -0.297 0.000 0.991 82 R CB 0.148 30.273 30.300 -0.292 0.000 0.893 82 R HN 0.445 nan 8.270 nan 0.000 0.443 83 L N -0.709 120.397 121.223 -0.195 0.000 2.388 83 L HA 0.703 5.043 4.340 0.001 0.000 0.264 83 L C -1.296 175.548 176.870 -0.042 0.000 0.998 83 L CA -1.057 53.749 54.840 -0.056 0.000 0.817 83 L CB 2.455 44.528 42.059 0.023 0.000 1.338 83 L HN -0.009 nan 8.230 nan 0.000 0.414 84 A N 3.147 126.010 122.820 0.071 0.000 2.475 84 A HA 0.652 4.973 4.320 0.001 0.000 0.300 84 A C -1.253 176.402 177.584 0.119 0.000 1.089 84 A CA -0.401 51.671 52.037 0.057 0.000 0.948 84 A CB 0.235 19.340 19.000 0.175 0.000 1.508 84 A HN 0.625 nan 8.150 nan 0.000 0.385 85 F N -0.454 119.523 119.950 0.045 0.000 2.741 85 F HA 0.964 5.491 4.527 0.001 0.000 0.313 85 F C -0.344 175.484 175.800 0.046 0.000 1.153 85 F CA -0.780 57.231 58.000 0.019 0.000 0.931 85 F CB 1.014 40.003 39.000 -0.018 0.000 1.335 85 F HN 1.151 nan 8.300 nan 0.000 0.460 86 A N 0.200 123.181 122.820 0.268 0.000 2.539 86 A HA 1.001 5.321 4.320 0.001 0.000 0.296 86 A C -0.670 176.861 177.584 -0.088 0.000 1.073 86 A CA -0.304 51.765 52.037 0.053 0.000 0.700 86 A CB 1.424 20.446 19.000 0.036 0.000 1.296 86 A HN 2.118 nan 8.150 nan 0.000 0.405 87 G N -0.760 107.698 108.800 -0.571 0.000 2.554 87 G HA2 0.607 4.568 3.960 0.001 0.000 0.306 87 G HA3 0.607 4.568 3.960 0.001 0.000 0.306 87 G C -2.034 172.523 174.900 -0.573 0.000 1.320 87 G CA -0.598 44.166 45.100 -0.560 0.000 0.800 87 G HN 0.924 nan 8.290 nan 0.000 0.481 88 L N 0.003 121.243 121.223 0.029 0.000 2.408 88 L HA 0.553 4.893 4.340 0.001 0.000 0.268 88 L C -0.498 176.650 176.870 0.464 0.000 0.986 88 L CA -0.854 54.145 54.840 0.266 0.000 0.820 88 L CB 2.623 44.798 42.059 0.195 0.000 1.303 88 L HN 0.395 nan 8.230 nan 0.000 0.411 89 K N 2.131 122.802 120.400 0.450 0.000 2.182 89 K HA 0.537 4.857 4.320 0.001 0.000 0.262 89 K C -1.579 175.231 176.600 0.349 0.000 0.957 89 K CA -0.751 55.734 56.287 0.330 0.000 0.842 89 K CB 2.088 34.713 32.500 0.209 0.000 1.099 89 K HN 0.300 nan 8.250 nan 0.000 0.438 90 Y N 2.382 122.771 120.300 0.149 0.000 2.327 90 Y HA 0.392 4.942 4.550 0.001 0.000 0.325 90 Y C 0.440 176.407 175.900 0.112 0.000 0.999 90 Y CA -0.448 57.729 58.100 0.127 0.000 1.195 90 Y CB 0.507 39.047 38.460 0.134 0.000 1.132 90 Y HN 0.949 nan 8.280 nan 0.000 0.455 91 A N 3.880 126.582 122.820 -0.196 0.000 5.273 91 A HA -0.350 3.970 4.320 0.001 0.000 0.350 91 A C 0.945 178.452 177.584 -0.128 0.000 1.652 91 A CA 2.380 54.253 52.037 -0.273 0.000 0.709 91 A CB -1.555 17.087 19.000 -0.596 0.000 1.486 91 A HN 0.725 nan 8.150 nan 0.000 0.411 92 D N -0.923 119.404 120.400 -0.122 0.000 2.501 92 D HA 0.383 5.024 4.640 0.001 0.000 0.224 92 D C 1.330 177.699 176.300 0.116 0.000 1.202 92 D CA 0.714 54.720 54.000 0.010 0.000 0.829 92 D CB 0.364 41.200 40.800 0.060 0.000 1.023 92 D HN 0.270 nan 8.370 nan 0.000 0.499 93 V N -0.219 119.744 119.914 0.081 0.000 2.649 93 V HA 0.279 4.400 4.120 0.001 0.000 0.248 93 V C 1.414 177.681 176.094 0.289 0.000 1.054 93 V CA 1.026 63.491 62.300 0.275 0.000 1.073 93 V CB -0.290 31.695 31.823 0.270 0.000 0.699 93 V HN 0.368 nan 8.190 nan 0.000 0.463 94 G N 0.241 109.128 108.800 0.145 0.000 2.353 94 G HA2 0.186 4.147 3.960 0.001 0.000 0.615 94 G HA3 0.186 4.147 3.960 0.001 0.000 0.615 94 G C -0.497 174.482 174.900 0.131 0.000 1.280 94 G CA -0.222 44.880 45.100 0.003 0.000 1.000 94 G HN 0.915 nan 8.290 nan 0.000 0.516 95 S N -1.300 114.403 115.700 0.005 0.000 2.599 95 S HA 0.899 5.370 4.470 0.001 0.000 0.294 95 S C -1.067 173.735 174.600 0.337 0.000 1.094 95 S CA -0.408 57.913 58.200 0.202 0.000 0.931 95 S CB 2.525 65.804 63.200 0.132 0.000 1.093 95 S HN 2.059 nan 8.310 nan 0.000 0.488 96 F N 1.502 121.609 119.950 0.260 0.000 2.588 96 F HA 0.619 5.147 4.527 0.001 0.000 0.314 96 F C -2.119 173.804 175.800 0.204 0.000 1.134 96 F CA -0.412 57.739 58.000 0.252 0.000 0.961 96 F CB 1.588 40.748 39.000 0.267 0.000 1.239 96 F HN 0.938 nan 8.300 nan 0.000 0.448 97 D N 3.471 123.486 120.400 -0.643 0.000 2.602 97 D HA 0.421 5.061 4.640 0.001 0.000 0.236 97 D C -2.058 173.929 176.300 -0.522 0.000 1.209 97 D CA -0.561 53.182 54.000 -0.428 0.000 0.831 97 D CB 1.997 42.758 40.800 -0.065 0.000 1.478 97 D HN 0.500 nan 8.370 nan 0.000 0.438 98 Y N -0.000 120.128 120.300 -0.286 0.000 2.524 98 Y HA 0.672 5.223 4.550 0.001 0.000 0.347 98 Y C 0.174 176.103 175.900 0.048 0.000 1.005 98 Y CA 0.560 58.575 58.100 -0.143 0.000 1.025 98 Y CB 1.944 40.371 38.460 -0.053 0.000 1.275 98 Y HN 1.025 nan 8.280 nan 0.000 0.460 99 G N 3.698 112.014 108.800 -0.807 0.000 2.260 99 G HA2 0.001 3.961 3.960 0.001 0.000 0.250 99 G HA3 0.001 3.961 3.960 0.001 0.000 0.250 99 G C -1.668 173.049 174.900 -0.306 0.000 1.340 99 G CA -1.025 43.812 45.100 -0.438 0.000 1.056 99 G HN 0.748 nan 8.290 nan 0.000 0.471 100 R N 1.135 121.590 120.500 -0.075 0.000 2.205 100 R HA 0.528 4.868 4.340 0.001 0.000 0.342 100 R C -0.470 175.846 176.300 0.027 0.000 1.058 100 R CA -0.354 55.705 56.100 -0.068 0.000 0.904 100 R CB -0.024 30.243 30.300 -0.055 0.000 1.089 100 R HN 0.551 nan 8.270 nan 0.000 0.471 101 N N 2.452 121.090 118.700 -0.104 0.000 2.831 101 N HA 0.211 4.952 4.740 0.001 0.000 0.276 101 N C -1.477 173.941 175.510 -0.154 0.000 1.416 101 N CA -0.724 52.250 53.050 -0.126 0.000 0.799 101 N CB 0.738 38.975 38.487 -0.416 0.000 1.554 101 N HN 0.274 nan 8.380 nan 0.000 0.541 102 Y N 0.003 120.213 120.300 -0.150 0.000 2.397 102 Y HA 0.324 4.875 4.550 0.001 0.000 0.335 102 Y C 1.571 177.450 175.900 -0.036 0.000 1.213 102 Y CA 0.282 58.307 58.100 -0.126 0.000 1.391 102 Y CB 0.485 38.866 38.460 -0.131 0.000 1.293 102 Y HN 0.447 nan 8.280 nan 0.000 0.557 103 G N 0.814 109.714 108.800 0.166 0.000 2.467 103 G HA2 0.316 4.276 3.960 0.001 0.000 0.257 103 G HA3 0.316 4.276 3.960 0.001 0.000 0.257 103 G C 0.900 175.973 174.900 0.288 0.000 1.227 103 G CA -0.294 44.952 45.100 0.243 0.000 0.835 103 G HN 0.756 nan 8.290 nan 0.000 0.556 104 V N 1.313 121.382 119.914 0.260 0.000 2.324 104 V HA -0.198 3.923 4.120 0.001 0.000 0.250 104 V C 2.612 178.789 176.094 0.138 0.000 1.060 104 V CA 1.823 64.211 62.300 0.147 0.000 1.042 104 V CB -1.117 30.739 31.823 0.055 0.000 0.650 104 V HN 0.404 nan 8.190 nan 0.000 0.450 105 V N -0.608 119.406 119.914 0.166 0.000 3.241 105 V HA -0.184 3.936 4.120 0.001 0.000 0.269 105 V C 2.240 178.420 176.094 0.143 0.000 1.151 105 V CA 1.935 64.311 62.300 0.126 0.000 1.158 105 V CB -1.361 30.543 31.823 0.135 0.000 0.764 105 V HN 0.704 nan 8.190 nan 0.000 0.508 106 Y N 1.166 121.520 120.300 0.090 0.000 2.457 106 Y HA -0.109 4.442 4.550 0.001 0.000 0.292 106 Y C 2.143 178.048 175.900 0.007 0.000 1.125 106 Y CA 0.996 59.142 58.100 0.077 0.000 1.254 106 Y CB -0.088 38.479 38.460 0.179 0.000 1.012 106 Y HN 0.323 nan 8.280 nan 0.000 0.555 107 D N 0.255 120.662 120.400 0.011 0.000 2.172 107 D HA -0.252 4.389 4.640 0.001 0.000 0.196 107 D C 2.103 178.245 176.300 -0.264 0.000 0.999 107 D CA 1.571 55.515 54.000 -0.093 0.000 0.856 107 D CB -0.301 40.482 40.800 -0.028 0.000 0.934 107 D HN 0.517 nan 8.370 nan 0.000 0.453 108 A N 0.393 123.055 122.820 -0.264 0.000 1.844 108 A HA 0.026 4.347 4.320 0.001 0.000 0.212 108 A C 2.377 179.725 177.584 -0.393 0.000 1.221 108 A CA 0.316 52.113 52.037 -0.399 0.000 0.607 108 A CB -0.798 18.081 19.000 -0.202 0.000 0.878 108 A HN 0.159 nan 8.150 nan 0.000 0.451 109 L N 0.141 121.195 121.223 -0.282 0.000 2.189 109 L HA -0.191 4.149 4.340 0.001 0.000 0.214 109 L C 2.663 179.312 176.870 -0.368 0.000 1.097 109 L CA 0.912 55.607 54.840 -0.242 0.000 0.764 109 L CB -0.856 41.135 42.059 -0.114 0.000 0.900 109 L HN 0.530 nan 8.230 nan 0.000 0.436 110 G N -0.908 107.455 108.800 -0.729 0.000 2.475 110 G HA2 -0.311 3.649 3.960 0.001 0.000 0.220 110 G HA3 -0.311 3.649 3.960 0.001 0.000 0.220 110 G C 1.267 176.143 174.900 -0.041 0.000 1.125 110 G CA 0.523 45.235 45.100 -0.646 0.000 0.755 110 G HN 0.235 nan 8.290 nan 0.000 0.565 111 Y N 1.770 121.985 120.300 -0.143 0.000 2.114 111 Y HA -0.176 4.375 4.550 0.001 0.000 0.282 111 Y C 3.253 179.222 175.900 0.115 0.000 1.165 111 Y CA 1.522 59.639 58.100 0.027 0.000 1.148 111 Y CB -1.021 37.450 38.460 0.018 0.000 0.972 111 Y HN 0.358 nan 8.280 nan 0.000 0.504 112 T N -3.501 111.180 114.554 0.211 0.000 3.086 112 T HA 0.040 4.391 4.350 0.001 0.000 0.250 112 T C 0.683 175.440 174.700 0.094 0.000 1.074 112 T CA 0.312 62.511 62.100 0.164 0.000 0.988 112 T CB -0.150 68.792 68.868 0.124 0.000 0.988 112 T HN -0.029 nan 8.240 nan 0.000 0.530 113 D N 1.285 121.720 120.400 0.057 0.000 2.767 113 D HA 0.160 4.800 4.640 0.001 0.000 0.231 113 D C 0.760 177.067 176.300 0.012 0.000 1.105 113 D CA -0.064 53.971 54.000 0.057 0.000 1.024 113 D CB -0.175 40.687 40.800 0.103 0.000 1.123 113 D HN 0.269 nan 8.370 nan 0.000 0.470 114 M N 0.232 119.824 119.600 -0.013 0.000 2.279 114 M HA 0.133 4.613 4.480 0.001 0.000 0.299 114 M C 0.544 176.794 176.300 -0.083 0.000 0.970 114 M CA -0.119 55.118 55.300 -0.106 0.000 1.065 114 M CB 0.120 32.585 32.600 -0.225 0.000 1.669 114 M HN 0.074 nan 8.290 nan 0.000 0.582 115 L N 1.727 122.936 121.223 -0.024 0.000 2.492 115 L HA -0.031 4.310 4.340 0.001 0.000 0.280 115 L C -0.976 175.807 176.870 -0.145 0.000 1.240 115 L CA -0.828 53.992 54.840 -0.033 0.000 0.831 115 L CB -0.484 41.601 42.059 0.043 0.000 1.100 115 L HN -0.051 nan 8.230 nan 0.000 0.505 116 P HA -0.172 nan 4.420 nan 0.000 0.216 116 P C 0.837 177.699 177.300 -0.729 0.000 1.150 116 P CA 1.222 64.016 63.100 -0.509 0.000 0.837 116 P CB 0.382 31.820 31.700 -0.436 0.000 0.786 117 E N -2.890 117.003 120.200 -0.510 0.000 3.203 117 E HA 0.147 4.497 4.350 0.001 0.000 0.200 117 E C 0.791 177.133 176.600 -0.431 0.000 1.089 117 E CA 0.186 56.258 56.400 -0.546 0.000 1.430 117 E CB -0.409 28.840 29.700 -0.751 0.000 1.328 117 E HN -0.088 nan 8.360 nan 0.000 0.580 118 F N 0.783 120.735 119.950 0.004 0.000 2.415 118 F HA 0.655 5.183 4.527 0.001 0.000 0.220 118 F C 1.592 177.427 175.800 0.059 0.000 0.876 118 F CA 0.250 58.281 58.000 0.052 0.000 1.067 118 F CB -0.729 38.308 39.000 0.061 0.000 2.152 118 F HN 0.220 nan 8.300 nan 0.000 0.651 119 G N -0.942 108.080 108.800 0.371 0.000 2.796 119 G HA2 0.314 4.274 3.960 0.001 0.000 0.226 119 G HA3 0.314 4.274 3.960 0.001 0.000 0.226 119 G C 0.559 175.563 174.900 0.174 0.000 1.381 119 G CA -0.127 45.135 45.100 0.270 0.000 0.867 119 G HN 1.926 nan 8.290 nan 0.000 0.552 120 G N -1.157 107.709 108.800 0.112 0.000 2.305 120 G HA2 -0.158 3.802 3.960 0.001 0.000 0.287 120 G HA3 -0.158 3.802 3.960 0.001 0.000 0.287 120 G C 0.632 175.528 174.900 -0.006 0.000 1.036 120 G CA 1.336 46.477 45.100 0.069 0.000 0.887 120 G HN 1.320 nan 8.290 nan 0.000 0.505 121 D N -0.427 119.961 120.400 -0.019 0.000 2.178 121 D HA -0.010 4.630 4.640 0.001 0.000 0.201 121 D C 2.593 178.649 176.300 -0.407 0.000 0.980 121 D CA 1.871 55.800 54.000 -0.117 0.000 0.842 121 D CB -0.028 40.777 40.800 0.007 0.000 0.948 121 D HN 0.624 nan 8.370 nan 0.000 0.472 122 T N -2.470 111.914 114.554 -0.282 0.000 3.144 122 T HA 0.386 4.736 4.350 0.001 0.000 0.249 122 T C 0.882 175.451 174.700 -0.218 0.000 1.089 122 T CA -0.247 61.680 62.100 -0.289 0.000 0.989 122 T CB 0.206 69.031 68.868 -0.073 0.000 0.992 122 T HN 0.052 nan 8.240 nan 0.000 0.540 123 A N 1.261 123.949 122.820 -0.221 0.000 3.175 123 A HA 0.580 4.901 4.320 0.001 0.000 0.289 123 A C -0.503 177.026 177.584 -0.091 0.000 1.429 123 A CA -0.910 51.126 52.037 -0.002 0.000 1.155 123 A CB -0.796 18.333 19.000 0.216 0.000 1.169 123 A HN 0.552 nan 8.150 nan 0.000 0.574 124 Y N 0.417 120.735 120.300 0.028 0.000 2.457 124 Y HA 0.243 4.793 4.550 0.001 0.000 0.341 124 Y C 1.270 177.128 175.900 -0.070 0.000 1.240 124 Y CA 0.413 58.500 58.100 -0.022 0.000 1.437 124 Y CB 0.656 39.106 38.460 -0.017 0.000 1.328 124 Y HN 0.424 nan 8.280 nan 0.000 0.588 125 S N 1.395 117.125 115.700 0.049 0.000 2.601 125 S HA 0.054 4.525 4.470 0.001 0.000 0.271 125 S C -0.167 174.384 174.600 -0.082 0.000 1.305 125 S CA -0.684 57.470 58.200 -0.077 0.000 1.022 125 S CB 0.304 63.427 63.200 -0.128 0.000 0.940 125 S HN 0.772 nan 8.310 nan 0.000 0.525 126 D N 0.969 121.282 120.400 -0.145 0.000 2.737 126 D HA -0.168 4.472 4.640 0.001 0.000 0.233 126 D C -0.484 175.689 176.300 -0.212 0.000 1.155 126 D CA 0.929 54.819 54.000 -0.184 0.000 0.667 126 D CB -0.769 39.930 40.800 -0.169 0.000 1.060 126 D HN 0.585 nan 8.370 nan 0.000 0.427 127 D N -0.993 119.321 120.400 -0.143 0.000 3.018 127 D HA 0.281 4.921 4.640 0.001 0.000 0.331 127 D C 0.772 177.061 176.300 -0.019 0.000 1.334 127 D CA -0.604 53.335 54.000 -0.101 0.000 0.900 127 D CB -0.139 40.718 40.800 0.096 0.000 1.059 127 D HN 0.003 nan 8.370 nan 0.000 0.498 128 F N -0.645 119.197 119.950 -0.180 0.000 2.306 128 F HA -0.390 4.138 4.527 0.001 0.000 0.519 128 F C 1.112 176.647 175.800 -0.442 0.000 0.600 128 F CA 1.182 58.940 58.000 -0.404 0.000 0.893 128 F CB -1.366 37.446 39.000 -0.314 0.000 3.425 128 F HN 0.134 nan 8.300 nan 0.000 0.200 129 F N -0.044 120.046 119.950 0.232 0.000 2.721 129 F HA 0.280 4.808 4.527 0.001 0.000 0.301 129 F C 1.659 177.534 175.800 0.125 0.000 1.096 129 F CA 0.652 58.724 58.000 0.120 0.000 1.308 129 F CB -0.055 38.980 39.000 0.058 0.000 1.086 129 F HN 0.175 nan 8.300 nan 0.000 0.587 130 V N -2.675 117.406 119.914 0.279 0.000 3.649 130 V HA 0.635 4.755 4.120 0.001 0.000 0.275 130 V C 0.778 177.013 176.094 0.234 0.000 1.281 130 V CA 0.807 63.263 62.300 0.260 0.000 1.143 130 V CB -0.553 31.411 31.823 0.235 0.000 0.892 130 V HN 0.138 nan 8.190 nan 0.000 0.441 131 G N -0.270 108.596 108.800 0.110 0.000 2.706 131 G HA2 0.472 4.432 3.960 0.001 0.000 0.307 131 G HA3 0.472 4.432 3.960 0.001 0.000 0.307 131 G C -1.220 173.539 174.900 -0.234 0.000 1.307 131 G CA -1.385 43.672 45.100 -0.072 0.000 0.790 131 G HN 0.177 nan 8.290 nan 0.000 0.503 132 R N -0.115 120.109 120.500 -0.459 0.000 2.421 132 R HA 0.421 4.761 4.340 0.001 0.000 0.305 132 R C -0.092 176.031 176.300 -0.295 0.000 1.039 132 R CA 0.015 55.805 56.100 -0.517 0.000 1.003 132 R CB 0.734 30.652 30.300 -0.635 0.000 0.959 132 R HN 0.530 nan 8.270 nan 0.000 0.427 133 V N -0.580 119.190 119.914 -0.240 0.000 3.040 133 V HA 0.783 4.903 4.120 0.001 0.000 0.312 133 V C 0.244 176.232 176.094 -0.178 0.000 1.115 133 V CA -1.154 61.027 62.300 -0.199 0.000 0.998 133 V CB 1.981 33.687 31.823 -0.196 0.000 1.042 133 V HN 0.755 nan 8.190 nan 0.000 0.433 134 G N 0.164 108.867 108.800 -0.161 0.000 2.400 134 G HA2 0.584 4.545 3.960 0.001 0.000 0.301 134 G HA3 0.584 4.545 3.960 0.001 0.000 0.301 134 G C 0.774 175.585 174.900 -0.149 0.000 1.154 134 G CA -0.161 44.852 45.100 -0.146 0.000 0.852 134 G HN 2.441 nan 8.290 nan 0.000 0.511 135 G N -0.862 107.801 108.800 -0.228 0.000 2.351 135 G HA2 0.134 4.095 3.960 0.001 0.000 0.297 135 G HA3 0.134 4.095 3.960 0.001 0.000 0.297 135 G C 0.043 174.870 174.900 -0.122 0.000 1.054 135 G CA 0.283 45.238 45.100 -0.242 0.000 1.123 135 G HN 1.908 nan 8.290 nan 0.000 0.512 136 V N -2.072 117.696 119.914 -0.244 0.000 2.448 136 V HA 0.931 5.052 4.120 0.001 0.000 0.295 136 V C 0.402 176.523 176.094 0.046 0.000 1.025 136 V CA -0.790 61.502 62.300 -0.012 0.000 0.859 136 V CB 1.744 33.554 31.823 -0.021 0.000 0.988 136 V HN 1.723 nan 8.190 nan 0.000 0.431 137 A N 3.534 126.545 122.820 0.319 0.000 2.276 137 A HA 0.755 5.076 4.320 0.001 0.000 0.300 137 A C 0.364 178.075 177.584 0.211 0.000 1.235 137 A CA -0.320 51.898 52.037 0.302 0.000 0.867 137 A CB 0.295 19.602 19.000 0.512 0.000 1.137 137 A HN 0.984 nan 8.150 nan 0.000 0.527 138 T N 2.738 117.262 114.554 -0.050 0.000 2.791 138 T HA 0.414 4.764 4.350 0.001 0.000 0.288 138 T C -0.998 173.771 174.700 0.116 0.000 0.999 138 T CA -0.072 62.053 62.100 0.041 0.000 0.952 138 T CB 0.495 69.322 68.868 -0.069 0.000 0.938 138 T HN 0.507 nan 8.240 nan 0.000 0.444 139 Y N 3.698 124.106 120.300 0.181 0.000 2.330 139 Y HA 0.640 5.191 4.550 0.001 0.000 0.336 139 Y C -0.090 175.803 175.900 -0.012 0.000 1.036 139 Y CA -1.093 57.122 58.100 0.193 0.000 1.125 139 Y CB 0.804 39.438 38.460 0.290 0.000 1.194 139 Y HN 0.521 nan 8.280 nan 0.000 0.469 140 R N 4.668 124.655 120.500 -0.855 0.000 2.750 140 R HA 0.387 4.728 4.340 0.001 0.000 0.281 140 R C -1.433 174.168 176.300 -1.165 0.000 0.972 140 R CA -1.110 54.473 56.100 -0.861 0.000 0.912 140 R CB 1.987 32.038 30.300 -0.415 0.000 1.187 140 R HN 0.731 nan 8.270 nan 0.000 0.464 141 N N 0.634 118.669 118.700 -1.108 0.000 2.352 141 N HA 0.223 4.963 4.740 0.001 0.000 0.291 141 N C -1.503 173.699 175.510 -0.513 0.000 1.040 141 N CA -0.218 52.273 53.050 -0.932 0.000 0.864 141 N CB 2.144 39.820 38.487 -1.352 0.000 1.440 141 N HN 0.396 nan 8.380 nan 0.000 0.483 142 S N 2.155 117.667 115.700 -0.313 0.000 2.462 142 S HA 0.300 4.770 4.470 0.001 0.000 0.294 142 S C -0.097 174.475 174.600 -0.047 0.000 1.144 142 S CA -0.518 57.597 58.200 -0.143 0.000 1.088 142 S CB 0.497 63.632 63.200 -0.108 0.000 1.009 142 S HN 0.697 nan 8.310 nan 0.000 0.484 143 N N 1.924 120.653 118.700 0.047 0.000 2.714 143 N HA -0.218 4.523 4.740 0.001 0.000 0.253 143 N C -0.148 175.514 175.510 0.254 0.000 1.024 143 N CA 0.448 53.584 53.050 0.144 0.000 0.726 143 N CB -1.628 36.921 38.487 0.105 0.000 0.908 143 N HN 0.824 nan 8.380 nan 0.000 0.542 144 F N 0.164 120.180 119.950 0.110 0.000 2.667 144 F HA -0.348 4.180 4.527 0.001 0.000 0.195 144 F C 0.104 176.077 175.800 0.289 0.000 1.054 144 F CA 1.452 59.557 58.000 0.175 0.000 0.827 144 F CB -1.423 37.731 39.000 0.257 0.000 0.671 144 F HN 0.341 nan 8.300 nan 0.000 0.845 145 F N -0.667 119.318 119.950 0.059 0.000 2.844 145 F HA -0.176 4.352 4.527 0.001 0.000 0.288 145 F C 1.461 177.307 175.800 0.077 0.000 0.732 145 F CA 0.992 59.008 58.000 0.027 0.000 1.378 145 F CB -1.585 37.397 39.000 -0.030 0.000 1.597 145 F HN 0.833 nan 8.300 nan 0.000 0.376 146 G N -0.373 108.550 108.800 0.206 0.000 2.184 146 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 146 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 146 G C 0.889 175.907 174.900 0.198 0.000 0.975 146 G CA 0.388 45.586 45.100 0.162 0.000 0.642 146 G HN 0.536 nan 8.290 nan 0.000 0.536 147 L N -0.745 120.657 121.223 0.298 0.000 2.249 147 L HA 0.253 4.594 4.340 0.001 0.000 0.207 147 L C 0.791 177.797 176.870 0.228 0.000 1.090 147 L CA 0.807 55.813 54.840 0.277 0.000 0.802 147 L CB 0.095 42.386 42.059 0.387 0.000 0.947 147 L HN 0.149 nan 8.230 nan 0.000 0.453 148 V N -0.161 119.916 119.914 0.273 0.000 2.483 148 V HA 0.266 4.387 4.120 0.001 0.000 0.297 148 V C -0.906 175.318 176.094 0.217 0.000 1.027 148 V CA -0.980 61.449 62.300 0.216 0.000 0.855 148 V CB 1.835 33.773 31.823 0.190 0.000 0.995 148 V HN -0.027 nan 8.190 nan 0.000 0.424 149 D N 3.410 123.919 120.400 0.182 0.000 2.390 149 D HA 0.452 5.093 4.640 0.001 0.000 0.249 149 D C 1.221 177.587 176.300 0.111 0.000 1.144 149 D CA 1.768 55.850 54.000 0.137 0.000 0.880 149 D CB 1.477 42.348 40.800 0.118 0.000 1.182 149 D HN 0.997 nan 8.370 nan 0.000 0.451 150 G N 1.993 110.798 108.800 0.008 0.000 2.179 150 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 150 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 150 G C 0.175 175.005 174.900 -0.118 0.000 0.977 150 G CA 0.183 45.175 45.100 -0.179 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 2.010 123.334 121.223 0.169 0.000 2.264 151 L HA 0.647 4.988 4.340 0.001 0.000 0.287 151 L C -0.542 176.487 176.870 0.264 0.000 1.039 151 L CA -1.070 53.972 54.840 0.336 0.000 0.829 151 L CB 0.591 42.901 42.059 0.418 0.000 1.211 151 L HN 0.185 nan 8.230 nan 0.000 0.427 152 N N 5.232 124.060 118.700 0.215 0.000 2.269 152 N HA 0.587 5.327 4.740 0.001 0.000 0.304 152 N C -1.033 174.621 175.510 0.240 0.000 1.072 152 N CA -0.248 52.887 53.050 0.142 0.000 0.802 152 N CB 2.188 40.683 38.487 0.013 0.000 1.348 152 N HN 0.475 nan 8.380 nan 0.000 0.484 153 F N -0.895 119.050 119.950 -0.009 0.000 2.650 153 F HA 0.938 5.466 4.527 0.001 0.000 0.320 153 F C -1.345 174.424 175.800 -0.051 0.000 1.091 153 F CA -1.345 56.661 58.000 0.009 0.000 0.962 153 F CB 1.337 40.380 39.000 0.072 0.000 1.363 153 F HN 0.508 nan 8.300 nan 0.000 0.482 154 A N 1.409 124.231 122.820 0.003 0.000 2.513 154 A HA 0.639 4.959 4.320 0.001 0.000 0.296 154 A C -2.161 175.495 177.584 0.121 0.000 1.052 154 A CA -0.522 51.455 52.037 -0.100 0.000 0.714 154 A CB 1.244 20.176 19.000 -0.113 0.000 1.279 154 A HN 1.641 nan 8.150 nan 0.000 0.397 155 V N 2.085 122.119 119.914 0.199 0.000 2.581 155 V HA 0.822 4.943 4.120 0.001 0.000 0.303 155 V C -0.462 175.709 176.094 0.128 0.000 1.041 155 V CA -0.265 62.135 62.300 0.166 0.000 0.907 155 V CB 1.609 33.572 31.823 0.234 0.000 0.994 155 V HN 1.028 nan 8.190 nan 0.000 0.442 156 Q N 4.409 124.193 119.800 -0.027 0.000 2.289 156 Q HA 0.472 4.812 4.340 0.001 0.000 0.270 156 Q C -2.242 173.743 176.000 -0.025 0.000 1.038 156 Q CA -0.636 55.215 55.803 0.080 0.000 0.812 156 Q CB 2.318 31.144 28.738 0.147 0.000 1.300 156 Q HN 0.824 nan 8.270 nan 0.000 0.427 157 Y N 2.535 122.990 120.300 0.257 0.000 2.331 157 Y HA 0.427 4.978 4.550 0.001 0.000 0.338 157 Y C -0.433 175.615 175.900 0.247 0.000 0.992 157 Y CA -0.954 57.300 58.100 0.256 0.000 1.121 157 Y CB 1.435 40.029 38.460 0.223 0.000 1.184 157 Y HN 0.484 nan 8.280 nan 0.000 0.469 158 L N 4.071 125.508 121.223 0.356 0.000 2.276 158 L HA 0.660 5.001 4.340 0.001 0.000 0.286 158 L C 0.439 177.407 176.870 0.164 0.000 1.024 158 L CA -0.215 54.737 54.840 0.187 0.000 0.826 158 L CB 0.407 42.458 42.059 -0.013 0.000 1.211 158 L HN 0.744 nan 8.230 nan 0.000 0.422 159 G N 3.666 112.563 108.800 0.162 0.000 2.491 159 G HA2 0.079 4.039 3.960 0.001 0.000 0.238 159 G HA3 0.079 4.039 3.960 0.001 0.000 0.238 159 G C -0.395 174.551 174.900 0.076 0.000 1.277 159 G CA -0.575 44.611 45.100 0.142 0.000 0.851 159 G HN 0.860 nan 8.290 nan 0.000 0.573 160 K N 1.136 121.579 120.400 0.072 0.000 2.447 160 K HA 0.025 4.345 4.320 0.001 0.000 0.281 160 K C -0.584 176.025 176.600 0.015 0.000 1.031 160 K CA 0.035 56.346 56.287 0.041 0.000 1.019 160 K CB 0.198 32.725 32.500 0.046 0.000 0.918 160 K HN 0.380 nan 8.250 nan 0.000 0.476 161 N N 4.689 123.377 118.700 -0.020 0.000 2.682 161 N HA 0.093 4.833 4.740 0.001 0.000 0.252 161 N C -1.479 174.003 175.510 -0.047 0.000 1.081 161 N CA -0.418 52.608 53.050 -0.040 0.000 0.844 161 N CB 1.567 40.006 38.487 -0.080 0.000 1.167 161 N HN 0.612 nan 8.380 nan 0.000 0.523 162 E N 2.037 122.222 120.200 -0.024 0.000 1.998 162 E HA 0.193 4.543 4.350 0.001 0.000 0.257 162 E C 0.192 176.778 176.600 -0.023 0.000 1.038 162 E CA -0.200 56.188 56.400 -0.020 0.000 0.869 162 E CB 1.093 30.790 29.700 -0.005 0.000 1.135 162 E HN 0.253 nan 8.360 nan 0.000 0.430 163 R N 1.046 121.524 120.500 -0.036 0.000 2.519 163 R HA 0.186 4.527 4.340 0.001 0.000 0.244 163 R C 0.684 176.967 176.300 -0.027 0.000 1.241 163 R CA -0.789 55.290 56.100 -0.035 0.000 1.120 163 R CB 0.524 30.793 30.300 -0.052 0.000 1.333 163 R HN 0.271 nan 8.270 nan 0.000 0.587 164 D N 0.385 120.768 120.400 -0.028 0.000 2.183 164 D HA -0.051 4.590 4.640 0.001 0.000 0.203 164 D C 0.228 176.513 176.300 -0.025 0.000 0.969 164 D CA 1.379 55.365 54.000 -0.024 0.000 0.842 164 D CB 0.023 40.808 40.800 -0.025 0.000 0.957 164 D HN 0.361 nan 8.370 nan 0.000 0.484 165 T N 0.045 114.578 114.554 -0.035 0.000 2.922 165 T HA 0.434 4.785 4.350 0.001 0.000 0.285 165 T C 1.202 175.890 174.700 -0.020 0.000 1.005 165 T CA -0.288 61.789 62.100 -0.037 0.000 1.061 165 T CB 2.071 70.904 68.868 -0.058 0.000 1.007 165 T HN -0.047 nan 8.240 nan 0.000 0.502 166 A N 2.044 124.862 122.820 -0.004 0.000 1.929 166 A HA -0.000 4.320 4.320 0.001 0.000 0.216 166 A C 2.208 179.852 177.584 0.100 0.000 1.176 166 A CA 1.137 53.214 52.037 0.067 0.000 0.628 166 A CB -0.445 18.607 19.000 0.088 0.000 0.816 166 A HN 0.666 nan 8.150 nan 0.000 0.444 167 R N 0.034 120.513 120.500 -0.035 0.000 2.120 167 R HA -0.029 4.312 4.340 0.001 0.000 0.234 167 R C 1.320 177.577 176.300 -0.070 0.000 1.123 167 R CA 1.440 57.480 56.100 -0.100 0.000 0.975 167 R CB -0.211 29.981 30.300 -0.180 0.000 0.866 167 R HN 0.308 nan 8.270 nan 0.000 0.446 168 R N 0.001 120.450 120.500 -0.084 0.000 2.427 168 R HA 0.324 4.665 4.340 0.001 0.000 0.262 168 R C -0.142 176.067 176.300 -0.151 0.000 0.943 168 R CA 0.006 56.032 56.100 -0.124 0.000 1.081 168 R CB 0.544 30.780 30.300 -0.106 0.000 1.166 168 R HN 0.063 nan 8.270 nan 0.000 0.534 169 S N 1.847 117.463 115.700 -0.140 0.000 2.758 169 S HA 0.504 4.974 4.470 0.001 0.000 0.292 169 S C -0.055 174.356 174.600 -0.315 0.000 1.131 169 S CA -0.670 57.435 58.200 -0.157 0.000 0.997 169 S CB 1.621 64.781 63.200 -0.068 0.000 1.111 169 S HN 0.466 nan 8.310 nan 0.000 0.552 170 N N -0.588 117.978 118.700 -0.223 0.000 3.997 170 N HA 0.160 4.900 4.740 0.001 0.000 0.209 170 N C -0.578 174.928 175.510 -0.005 0.000 1.108 170 N CA -0.738 52.183 53.050 -0.215 0.000 1.020 170 N CB 0.446 38.630 38.487 -0.505 0.000 1.628 170 N HN 0.655 nan 8.380 nan 0.000 0.588 171 G N 0.310 109.184 108.800 0.123 0.000 2.509 171 G HA2 0.289 4.249 3.960 0.001 0.000 0.269 171 G HA3 0.289 4.249 3.960 0.001 0.000 0.269 171 G C -0.514 174.449 174.900 0.103 0.000 1.416 171 G CA -0.358 44.796 45.100 0.091 0.000 1.052 171 G HN 0.669 nan 8.290 nan 0.000 0.542 172 D N -0.145 120.315 120.400 0.100 0.000 2.345 172 D HA 0.502 5.143 4.640 0.001 0.000 0.247 172 D C 0.367 176.760 176.300 0.155 0.000 1.108 172 D CA 0.649 54.726 54.000 0.128 0.000 0.894 172 D CB 1.484 42.358 40.800 0.123 0.000 1.203 172 D HN 0.585 nan 8.370 nan 0.000 0.430 173 G N -0.221 108.708 108.800 0.215 0.000 2.673 173 G HA2 0.490 4.451 3.960 0.001 0.000 0.292 173 G HA3 0.490 4.451 3.960 0.001 0.000 0.292 173 G C -1.240 173.883 174.900 0.371 0.000 1.450 173 G CA -0.449 44.828 45.100 0.295 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.553 119.498 119.914 0.229 0.000 3.019 174 V HA 1.032 5.153 4.120 0.001 0.000 0.317 174 V C 0.754 176.699 176.094 -0.249 0.000 1.094 174 V CA 0.271 62.571 62.300 -0.001 0.000 1.000 174 V CB 1.896 33.650 31.823 -0.115 0.000 1.060 174 V HN 1.579 nan 8.190 nan 0.000 0.443 175 G N -0.433 108.153 108.800 -0.356 0.000 2.576 175 G HA2 0.730 4.690 3.960 0.001 0.000 0.290 175 G HA3 0.730 4.690 3.960 0.001 0.000 0.290 175 G C -0.841 173.929 174.900 -0.217 0.000 1.442 175 G CA 0.083 44.874 45.100 -0.516 0.000 0.792 175 G HN 1.193 nan 8.290 nan 0.000 0.491 176 G N -1.233 107.498 108.800 -0.115 0.000 2.645 176 G HA2 0.902 4.862 3.960 0.001 0.000 0.292 176 G HA3 0.902 4.862 3.960 0.001 0.000 0.292 176 G C -0.825 174.107 174.900 0.054 0.000 1.415 176 G CA 0.422 45.532 45.100 0.017 0.000 0.785 176 G HN 1.963 nan 8.290 nan 0.000 0.483 177 S N -1.070 114.691 115.700 0.103 0.000 2.543 177 S HA 0.673 5.143 4.470 0.001 0.000 0.273 177 S C -1.271 173.421 174.600 0.154 0.000 1.152 177 S CA -0.730 57.529 58.200 0.099 0.000 0.910 177 S CB 1.337 64.570 63.200 0.056 0.000 1.105 177 S HN 0.751 nan 8.310 nan 0.000 0.465 178 I N 3.035 123.689 120.570 0.141 0.000 2.418 178 I HA 0.564 4.735 4.170 0.001 0.000 0.287 178 I C -0.165 176.040 176.117 0.147 0.000 1.008 178 I CA -0.522 60.885 61.300 0.179 0.000 1.104 178 I CB 2.079 40.170 38.000 0.151 0.000 1.264 178 I HN 0.859 nan 8.210 nan 0.000 0.438 179 S N 6.182 121.982 115.700 0.166 0.000 2.532 179 S HA 0.567 5.038 4.470 0.001 0.000 0.299 179 S C -1.297 173.443 174.600 0.233 0.000 1.105 179 S CA -0.631 57.670 58.200 0.167 0.000 1.018 179 S CB 1.631 64.900 63.200 0.115 0.000 1.021 179 S HN 0.517 nan 8.310 nan 0.000 0.483 180 Y N 1.939 122.317 120.300 0.130 0.000 2.341 180 Y HA 0.573 5.123 4.550 0.001 0.000 0.338 180 Y C -0.661 175.337 175.900 0.164 0.000 0.965 180 Y CA -0.526 57.654 58.100 0.133 0.000 1.108 180 Y CB 1.556 40.079 38.460 0.105 0.000 1.180 180 Y HN 0.830 nan 8.280 nan 0.000 0.458 181 E N 5.955 125.876 120.200 -0.466 0.000 2.224 181 E HA 0.200 4.550 4.350 0.001 0.000 0.265 181 E C -2.139 174.240 176.600 -0.368 0.000 0.878 181 E CA -0.991 55.265 56.400 -0.241 0.000 0.759 181 E CB 2.577 32.210 29.700 -0.110 0.000 1.164 181 E HN 0.611 nan 8.360 nan 0.000 0.414 182 Y N 2.741 122.937 120.300 -0.174 0.000 2.445 182 Y HA 0.145 4.695 4.550 0.001 0.000 0.332 182 Y C -0.641 175.336 175.900 0.129 0.000 1.037 182 Y CA -0.583 57.492 58.100 -0.042 0.000 1.296 182 Y CB 0.621 39.172 38.460 0.151 0.000 1.099 182 Y HN 0.756 nan 8.280 nan 0.000 0.496 183 E N 4.771 124.761 120.200 -0.351 0.000 2.689 183 E HA -0.198 4.153 4.350 0.001 0.000 0.165 183 E C 0.939 177.540 176.600 0.001 0.000 1.609 183 E CA 1.107 57.323 56.400 -0.305 0.000 0.674 183 E CB -1.083 28.238 29.700 -0.631 0.000 1.103 183 E HN 1.489 nan 8.360 nan 0.000 0.373 184 G N 1.578 110.296 108.800 -0.137 0.000 2.304 184 G HA2 -0.350 3.610 3.960 0.001 0.000 0.252 184 G HA3 -0.350 3.610 3.960 0.001 0.000 0.252 184 G C 0.069 174.702 174.900 -0.446 0.000 1.014 184 G CA 0.472 45.341 45.100 -0.386 0.000 0.619 184 G HN 0.406 nan 8.290 nan 0.000 0.525 185 F N 0.915 120.864 119.950 -0.001 0.000 2.470 185 F HA 0.661 5.189 4.527 0.001 0.000 0.329 185 F C 0.841 176.659 175.800 0.029 0.000 1.072 185 F CA 0.045 58.092 58.000 0.079 0.000 0.989 185 F CB 2.320 41.438 39.000 0.197 0.000 1.193 185 F HN 0.327 nan 8.300 nan 0.000 0.481 186 G N 2.574 111.506 108.800 0.220 0.000 2.753 186 G HA2 0.590 4.551 3.960 0.001 0.000 0.295 186 G HA3 0.590 4.551 3.960 0.001 0.000 0.295 186 G C -2.139 172.978 174.900 0.362 0.000 1.437 186 G CA -0.459 44.769 45.100 0.214 0.000 1.094 186 G HN 0.682 nan 8.290 nan 0.000 0.540 187 I N 2.183 122.971 120.570 0.364 0.000 2.509 187 I HA 0.720 4.891 4.170 0.001 0.000 0.293 187 I C -0.958 175.295 176.117 0.227 0.000 1.020 187 I CA -1.025 60.461 61.300 0.311 0.000 1.088 187 I CB 2.120 40.267 38.000 0.246 0.000 1.267 187 I HN 0.271 nan 8.210 nan 0.000 0.430 188 V N 5.444 125.414 119.914 0.093 0.000 2.841 188 V HA 0.777 4.898 4.120 0.001 0.000 0.310 188 V C 0.001 176.096 176.094 0.001 0.000 1.090 188 V CA -0.569 61.715 62.300 -0.027 0.000 0.930 188 V CB 1.689 33.317 31.823 -0.325 0.000 1.014 188 V HN 0.863 nan 8.190 nan 0.000 0.425 189 G N 1.709 110.535 108.800 0.043 0.000 2.643 189 G HA2 0.836 4.797 3.960 0.001 0.000 0.305 189 G HA3 0.836 4.797 3.960 0.001 0.000 0.305 189 G C -0.941 174.015 174.900 0.093 0.000 1.387 189 G CA -0.227 44.926 45.100 0.088 0.000 0.982 189 G HN 1.241 nan 8.290 nan 0.000 0.501 190 A N 1.468 124.373 122.820 0.141 0.000 2.449 190 A HA 0.869 5.190 4.320 0.001 0.000 0.302 190 A C -1.875 175.851 177.584 0.238 0.000 1.048 190 A CA -0.733 51.383 52.037 0.132 0.000 0.708 190 A CB 1.892 20.931 19.000 0.066 0.000 1.274 190 A HN 1.445 nan 8.150 nan 0.000 0.410 191 Y N 0.311 120.613 120.300 0.003 0.000 2.581 191 Y HA 0.639 5.189 4.550 0.001 0.000 0.337 191 Y C -0.172 175.589 175.900 -0.232 0.000 1.108 191 Y CA 0.167 58.261 58.100 -0.010 0.000 1.033 191 Y CB 2.029 40.491 38.460 0.004 0.000 1.318 191 Y HN 1.361 nan 8.280 nan 0.000 0.459 192 G N 1.871 109.955 108.800 -1.193 0.000 2.732 192 G HA2 0.724 4.685 3.960 0.001 0.000 0.296 192 G HA3 0.724 4.685 3.960 0.001 0.000 0.296 192 G C -2.296 172.058 174.900 -0.910 0.000 1.448 192 G CA -0.268 44.070 45.100 -1.270 0.000 0.911 192 G HN 1.096 nan 8.290 nan 0.000 0.528 193 A N -0.258 122.324 122.820 -0.397 0.000 2.475 193 A HA 1.090 5.410 4.320 0.001 0.000 0.301 193 A C -0.245 177.417 177.584 0.131 0.000 1.059 193 A CA -0.016 51.961 52.037 -0.100 0.000 0.710 193 A CB 1.839 20.807 19.000 -0.054 0.000 1.288 193 A HN 2.476 nan 8.150 nan 0.000 0.408 194 A N 1.069 123.884 122.820 -0.009 0.000 2.587 194 A HA 0.706 5.027 4.320 0.001 0.000 0.293 194 A C -1.464 176.084 177.584 -0.061 0.000 1.087 194 A CA -0.688 51.361 52.037 0.020 0.000 0.692 194 A CB 0.930 19.964 19.000 0.057 0.000 1.291 194 A HN 0.703 nan 8.150 nan 0.000 0.407 195 D N 1.267 121.683 120.400 0.028 0.000 2.414 195 D HA 0.309 4.949 4.640 0.001 0.000 0.242 195 D C 0.075 176.403 176.300 0.047 0.000 1.129 195 D CA 0.473 54.486 54.000 0.021 0.000 0.885 195 D CB 0.647 41.474 40.800 0.045 0.000 1.198 195 D HN 0.416 nan 8.370 nan 0.000 0.437 196 R N 0.559 121.062 120.500 0.005 0.000 2.404 196 R HA 0.330 4.670 4.340 0.001 0.000 0.291 196 R C 0.573 176.889 176.300 0.026 0.000 1.025 196 R CA -0.655 55.461 56.100 0.027 0.000 0.991 196 R CB 0.766 31.028 30.300 -0.064 0.000 1.053 196 R HN 0.428 nan 8.270 nan 0.000 0.479 197 T N -0.536 114.036 114.554 0.030 0.000 2.813 197 T HA 0.040 4.390 4.350 0.001 0.000 0.297 197 T C 1.118 175.830 174.700 0.020 0.000 1.036 197 T CA -0.780 61.333 62.100 0.022 0.000 1.044 197 T CB 0.590 69.466 68.868 0.014 0.000 0.993 197 T HN 0.415 nan 8.240 nan 0.000 0.535 198 N N 0.122 118.833 118.700 0.020 0.000 2.069 198 N HA -0.100 4.641 4.740 0.001 0.000 0.191 198 N C 1.684 177.211 175.510 0.028 0.000 1.031 198 N CA 0.754 53.816 53.050 0.021 0.000 0.852 198 N CB -0.828 37.669 38.487 0.018 0.000 1.018 198 N HN 0.521 nan 8.380 nan 0.000 0.423 199 L N 1.797 123.038 121.223 0.029 0.000 2.127 199 L HA -0.149 4.191 4.340 0.001 0.000 0.211 199 L C 2.051 178.962 176.870 0.069 0.000 1.089 199 L CA 1.600 56.462 54.840 0.038 0.000 0.757 199 L CB -0.671 41.404 42.059 0.028 0.000 0.899 199 L HN 0.191 nan 8.230 nan 0.000 0.434 200 Q N -0.889 118.959 119.800 0.080 0.000 2.123 200 Q HA -0.160 4.181 4.340 0.001 0.000 0.199 200 Q C 1.988 178.058 176.000 0.116 0.000 0.966 200 Q CA 1.621 57.510 55.803 0.143 0.000 0.845 200 Q CB -0.024 28.744 28.738 0.049 0.000 0.907 200 Q HN 0.641 nan 8.270 nan 0.000 0.439 201 E N 0.342 120.576 120.200 0.056 0.000 2.208 201 E HA -0.070 4.281 4.350 0.001 0.000 0.193 201 E C 1.587 178.219 176.600 0.053 0.000 0.988 201 E CA 0.648 57.075 56.400 0.045 0.000 0.828 201 E CB 0.030 29.744 29.700 0.023 0.000 0.763 201 E HN 0.251 nan 8.360 nan 0.000 0.478 202 A N 1.310 124.160 122.820 0.051 0.000 2.239 202 A HA -0.072 4.248 4.320 0.001 0.000 0.209 202 A C 0.966 178.578 177.584 0.046 0.000 1.171 202 A CA 0.411 52.472 52.037 0.041 0.000 0.768 202 A CB -0.007 19.012 19.000 0.032 0.000 0.790 202 A HN 0.057 nan 8.150 nan 0.000 0.478 203 Q N -0.498 119.345 119.800 0.070 0.000 2.354 203 Q HA 0.210 4.550 4.340 0.001 0.000 0.244 203 Q C -1.692 174.340 176.000 0.053 0.000 0.969 203 Q CA -1.734 54.108 55.803 0.065 0.000 0.885 203 Q CB 0.260 29.063 28.738 0.108 0.000 1.241 203 Q HN 0.146 nan 8.270 nan 0.000 0.461 204 P HA -0.009 nan 4.420 nan 0.000 0.218 204 P C -0.017 177.303 177.300 0.032 0.000 1.152 204 P CA 1.008 64.124 63.100 0.025 0.000 0.826 204 P CB 0.333 32.040 31.700 0.012 0.000 0.790 205 L N -0.489 120.753 121.223 0.031 0.000 2.289 205 L HA 0.616 4.957 4.340 0.001 0.000 0.285 205 L C 0.497 177.423 176.870 0.094 0.000 1.049 205 L CA -0.367 54.495 54.840 0.038 0.000 0.804 205 L CB 0.740 42.798 42.059 -0.003 0.000 1.195 205 L HN 0.123 nan 8.230 nan 0.000 0.428 206 G N 2.302 111.158 108.800 0.093 0.000 2.907 206 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 206 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 206 G C -1.416 173.534 174.900 0.083 0.000 1.115 206 G CA -0.895 44.279 45.100 0.123 0.000 0.760 206 G HN 0.639 nan 8.290 nan 0.000 0.620 207 N N 0.697 119.429 118.700 0.053 0.000 2.454 207 N HA 0.855 5.595 4.740 0.001 0.000 0.291 207 N C 0.160 175.678 175.510 0.014 0.000 1.079 207 N CA 1.093 54.163 53.050 0.033 0.000 0.893 207 N CB 1.810 40.315 38.487 0.030 0.000 1.512 207 N HN 2.169 nan 8.380 nan 0.000 0.497 208 G N 1.648 110.449 108.800 0.002 0.000 2.352 208 G HA2 0.114 4.075 3.960 0.001 0.000 0.302 208 G HA3 0.114 4.075 3.960 0.001 0.000 0.302 208 G C -0.589 174.296 174.900 -0.025 0.000 1.370 208 G CA -0.585 44.508 45.100 -0.012 0.000 0.918 208 G HN 0.411 nan 8.290 nan 0.000 0.610 209 K N -0.802 119.583 120.400 -0.026 0.000 2.373 209 K HA 0.261 4.582 4.320 0.001 0.000 0.200 209 K C 0.296 176.868 176.600 -0.047 0.000 1.054 209 K CA 0.129 56.401 56.287 -0.026 0.000 1.065 209 K CB 0.889 33.384 32.500 -0.008 0.000 0.886 209 K HN 0.199 nan 8.250 nan 0.000 0.546 210 K N 1.214 121.575 120.400 -0.066 0.000 2.397 210 K HA 0.484 4.804 4.320 0.001 0.000 0.253 210 K C -1.661 174.838 176.600 -0.169 0.000 0.932 210 K CA -0.439 55.793 56.287 -0.092 0.000 0.795 210 K CB 1.949 34.425 32.500 -0.041 0.000 1.159 210 K HN 0.053 nan 8.250 nan 0.000 0.424 211 A N 3.479 126.119 122.820 -0.300 0.000 2.317 211 A HA 0.632 4.953 4.320 0.001 0.000 0.327 211 A C -1.092 176.285 177.584 -0.345 0.000 1.178 211 A CA -0.512 51.245 52.037 -0.466 0.000 0.817 211 A CB 0.632 18.969 19.000 -1.105 0.000 1.189 211 A HN 0.769 nan 8.150 nan 0.000 0.489 212 E N 0.997 121.057 120.200 -0.233 0.000 2.272 212 E HA 0.497 4.847 4.350 0.001 0.000 0.269 212 E C -1.478 175.051 176.600 -0.117 0.000 0.877 212 E CA -0.527 55.776 56.400 -0.162 0.000 0.755 212 E CB 2.322 32.031 29.700 0.014 0.000 1.192 212 E HN 0.687 nan 8.360 nan 0.000 0.422 213 Q N 2.996 122.697 119.800 -0.164 0.000 2.263 213 Q HA 0.358 4.698 4.340 0.001 0.000 0.266 213 Q C -1.456 174.531 176.000 -0.021 0.000 1.002 213 Q CA -0.807 54.953 55.803 -0.072 0.000 0.790 213 Q CB 2.052 30.808 28.738 0.030 0.000 1.272 213 Q HN 0.556 nan 8.270 nan 0.000 0.435 214 W N 1.476 122.766 121.300 -0.018 0.000 2.915 214 W HA 0.907 5.568 4.660 0.001 0.000 0.337 214 W C -1.862 174.679 176.519 0.038 0.000 1.102 214 W CA -1.095 56.294 57.345 0.074 0.000 1.224 214 W CB 1.075 30.712 29.460 0.295 0.000 1.416 214 W HN 0.686 nan 8.180 nan 0.000 0.503 215 A N 2.455 125.407 122.820 0.220 0.000 2.517 215 A HA 0.723 5.044 4.320 0.001 0.000 0.297 215 A C -0.696 177.002 177.584 0.189 0.000 1.050 215 A CA -0.546 51.504 52.037 0.020 0.000 0.694 215 A CB 1.475 20.411 19.000 -0.107 0.000 1.277 215 A HN 0.745 nan 8.150 nan 0.000 0.400 216 T N -0.505 114.182 114.554 0.221 0.000 2.856 216 T HA 0.833 5.184 4.350 0.001 0.000 0.283 216 T C 0.092 174.843 174.700 0.085 0.000 1.008 216 T CA -0.148 62.065 62.100 0.187 0.000 0.997 216 T CB 1.849 70.897 68.868 0.301 0.000 0.992 216 T HN 1.728 nan 8.240 nan 0.000 0.454 217 G N 1.211 110.004 108.800 -0.012 0.000 2.571 217 G HA2 0.682 4.642 3.960 0.001 0.000 0.304 217 G HA3 0.682 4.642 3.960 0.001 0.000 0.304 217 G C -1.844 173.187 174.900 0.218 0.000 1.314 217 G CA -0.915 44.179 45.100 -0.010 0.000 0.975 217 G HN 0.903 nan 8.290 nan 0.000 0.485 218 L N 1.186 122.629 121.223 0.366 0.000 2.438 218 L HA 0.697 5.038 4.340 0.001 0.000 0.270 218 L C -0.692 176.316 176.870 0.230 0.000 0.972 218 L CA -0.830 54.206 54.840 0.326 0.000 0.831 218 L CB 2.207 44.395 42.059 0.215 0.000 1.273 218 L HN 0.781 nan 8.230 nan 0.000 0.405 219 K N 2.870 123.319 120.400 0.082 0.000 2.502 219 K HA 0.442 4.763 4.320 0.001 0.000 0.257 219 K C -1.981 174.469 176.600 -0.249 0.000 0.938 219 K CA -0.864 55.273 56.287 -0.250 0.000 0.819 219 K CB 2.193 34.244 32.500 -0.749 0.000 1.333 219 K HN 0.343 nan 8.250 nan 0.000 0.434 220 Y N 1.933 121.922 120.300 -0.519 0.000 2.345 220 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 220 Y C -1.562 173.962 175.900 -0.626 0.000 0.959 220 Y CA -0.805 56.888 58.100 -0.678 0.000 1.204 220 Y CB 1.598 39.638 38.460 -0.700 0.000 1.135 220 Y HN 0.838 nan 8.280 nan 0.000 0.477 221 D N 5.295 125.038 120.400 -1.094 0.000 2.454 221 D HA 0.704 5.345 4.640 0.001 0.000 0.247 221 D C -1.481 174.338 176.300 -0.801 0.000 1.129 221 D CA 0.042 53.571 54.000 -0.784 0.000 0.877 221 D CB 0.753 41.283 40.800 -0.450 0.000 1.082 221 D HN 0.836 nan 8.370 nan 0.000 0.537 222 A N 3.340 125.701 122.820 -0.765 0.000 2.574 222 A HA 0.461 4.781 4.320 0.001 0.000 0.298 222 A C -0.093 177.322 177.584 -0.281 0.000 0.987 222 A CA -0.506 51.229 52.037 -0.502 0.000 0.678 222 A CB 0.045 18.726 19.000 -0.531 0.000 1.296 222 A HN 0.570 nan 8.150 nan 0.000 0.420 223 N N 0.933 119.543 118.700 -0.150 0.000 2.815 223 N HA -0.206 4.534 4.740 0.001 0.000 0.249 223 N C 0.322 175.783 175.510 -0.082 0.000 1.114 223 N CA 0.611 53.630 53.050 -0.052 0.000 0.717 223 N CB -0.793 37.731 38.487 0.062 0.000 1.074 223 N HN 0.932 nan 8.380 nan 0.000 0.555 224 N N -1.688 116.891 118.700 -0.202 0.000 2.936 224 N HA -0.182 4.559 4.740 0.001 0.000 0.236 224 N C -0.628 174.673 175.510 -0.349 0.000 0.930 224 N CA 1.575 54.385 53.050 -0.401 0.000 0.966 224 N CB -0.992 37.082 38.487 -0.689 0.000 1.090 224 N HN 0.581 nan 8.380 nan 0.000 0.592 225 I N 0.381 120.902 120.570 -0.081 0.000 2.359 225 I HA 0.270 4.441 4.170 0.001 0.000 0.294 225 I C -0.352 175.769 176.117 0.006 0.000 0.987 225 I CA -0.804 60.548 61.300 0.086 0.000 1.225 225 I CB 1.225 39.360 38.000 0.225 0.000 1.366 225 I HN -0.032 nan 8.210 nan 0.000 0.466 226 Y N 7.305 127.571 120.300 -0.056 0.000 2.363 226 Y HA 0.588 5.139 4.550 0.001 0.000 0.325 226 Y C -1.314 174.574 175.900 -0.019 0.000 0.984 226 Y CA -0.593 57.449 58.100 -0.098 0.000 1.248 226 Y CB 1.044 39.432 38.460 -0.121 0.000 1.116 226 Y HN 0.373 nan 8.280 nan 0.000 0.470 227 L N 5.879 126.919 121.223 -0.304 0.000 2.356 227 L HA 0.945 5.286 4.340 0.001 0.000 0.277 227 L C -0.704 175.986 176.870 -0.301 0.000 0.996 227 L CA -0.949 53.804 54.840 -0.145 0.000 0.822 227 L CB 1.735 43.783 42.059 -0.019 0.000 1.256 227 L HN 0.717 nan 8.230 nan 0.000 0.413 228 A N 2.855 125.612 122.820 -0.105 0.000 2.520 228 A HA 0.952 5.272 4.320 0.001 0.000 0.298 228 A C -1.335 176.311 177.584 0.103 0.000 1.051 228 A CA -0.410 51.605 52.037 -0.038 0.000 0.690 228 A CB 2.043 21.040 19.000 -0.006 0.000 1.281 228 A HN 0.764 nan 8.150 nan 0.000 0.402 229 A N 1.665 124.570 122.820 0.143 0.000 2.422 229 A HA 0.795 5.116 4.320 0.001 0.000 0.302 229 A C -0.880 176.806 177.584 0.170 0.000 1.041 229 A CA -0.591 51.536 52.037 0.150 0.000 0.708 229 A CB 1.187 20.266 19.000 0.131 0.000 1.257 229 A HN 0.839 nan 8.150 nan 0.000 0.414 230 N N 0.070 118.853 118.700 0.139 0.000 2.284 230 N HA 0.601 5.342 4.740 0.001 0.000 0.300 230 N C -1.776 173.811 175.510 0.128 0.000 1.047 230 N CA -0.287 52.826 53.050 0.105 0.000 0.821 230 N CB 2.032 40.540 38.487 0.035 0.000 1.337 230 N HN 0.667 nan 8.380 nan 0.000 0.482 231 Y N 1.030 121.326 120.300 -0.007 0.000 2.373 231 Y HA 0.703 5.253 4.550 0.001 0.000 0.336 231 Y C -0.484 175.297 175.900 -0.198 0.000 0.979 231 Y CA -0.433 57.634 58.100 -0.055 0.000 1.080 231 Y CB 1.467 39.938 38.460 0.018 0.000 1.190 231 Y HN 0.563 nan 8.280 nan 0.000 0.446 232 G N 4.153 112.314 108.800 -1.065 0.000 2.684 232 G HA2 0.627 4.587 3.960 0.001 0.000 0.290 232 G HA3 0.627 4.587 3.960 0.001 0.000 0.290 232 G C -1.867 172.274 174.900 -1.264 0.000 1.425 232 G CA -0.952 43.443 45.100 -1.175 0.000 0.822 232 G HN 0.573 nan 8.290 nan 0.000 0.482 233 E N -1.134 118.273 120.200 -1.323 0.000 2.433 233 E HA 0.719 5.070 4.350 0.001 0.000 0.273 233 E C -1.008 175.311 176.600 -0.467 0.000 0.950 233 E CA -0.971 54.990 56.400 -0.732 0.000 0.796 233 E CB 2.698 32.128 29.700 -0.450 0.000 1.330 233 E HN 0.698 nan 8.360 nan 0.000 0.455 234 T N -0.962 113.475 114.554 -0.195 0.000 2.923 234 T HA 0.576 4.927 4.350 0.001 0.000 0.311 234 T C -0.985 173.705 174.700 -0.017 0.000 1.183 234 T CA -1.177 60.872 62.100 -0.085 0.000 1.020 234 T CB 1.422 70.256 68.868 -0.056 0.000 1.165 234 T HN 0.184 nan 8.240 nan 0.000 0.482 235 R N 2.781 123.274 120.500 -0.012 0.000 2.337 235 R HA 0.442 4.783 4.340 0.001 0.000 0.319 235 R C -0.212 176.052 176.300 -0.059 0.000 0.954 235 R CA -0.739 55.356 56.100 -0.008 0.000 0.840 235 R CB 0.486 30.795 30.300 0.015 0.000 1.164 235 R HN 0.895 nan 8.270 nan 0.000 0.472 236 N N 1.430 120.118 118.700 -0.021 0.000 2.714 236 N HA -0.246 4.495 4.740 0.001 0.000 0.252 236 N C 0.116 175.550 175.510 -0.126 0.000 1.014 236 N CA 1.207 54.234 53.050 -0.038 0.000 0.735 236 N CB -0.831 37.598 38.487 -0.095 0.000 0.924 236 N HN 0.767 nan 8.380 nan 0.000 0.540 237 A N -1.566 121.269 122.820 0.026 0.000 1.937 237 A HA 0.169 4.489 4.320 0.001 0.000 0.198 237 A C 0.772 178.565 177.584 0.348 0.000 1.635 237 A CA 0.471 52.575 52.037 0.112 0.000 1.111 237 A CB 0.304 19.299 19.000 -0.008 0.000 1.165 237 A HN 0.189 nan 8.150 nan 0.000 0.460 238 T N 4.517 119.184 114.554 0.189 0.000 2.752 238 T HA 0.390 4.741 4.350 0.001 0.000 0.295 238 T C -2.690 171.969 174.700 -0.069 0.000 0.923 238 T CA -0.706 61.396 62.100 0.002 0.000 1.112 238 T CB 0.834 69.696 68.868 -0.009 0.000 0.884 238 T HN 0.238 nan 8.240 nan 0.000 0.525 239 P HA 0.323 nan 4.420 nan 0.000 0.276 239 P C -0.504 176.546 177.300 -0.417 0.000 1.243 239 P CA -0.330 62.429 63.100 -0.568 0.000 0.768 239 P CB 0.376 31.711 31.700 -0.608 0.000 0.856 240 I N -0.566 119.796 120.570 -0.347 0.000 2.934 240 I HA 0.701 4.871 4.170 0.001 0.000 0.306 240 I C -0.986 175.009 176.117 -0.203 0.000 1.110 240 I CA -0.886 60.284 61.300 -0.216 0.000 1.019 240 I CB 2.651 40.573 38.000 -0.130 0.000 1.227 240 I HN 0.044 nan 8.210 nan 0.000 0.434 241 T N 2.441 116.901 114.554 -0.158 0.000 2.881 241 T HA 0.284 4.634 4.350 0.001 0.000 0.290 241 T C -0.593 174.026 174.700 -0.135 0.000 1.000 241 T CA -0.439 61.573 62.100 -0.146 0.000 0.978 241 T CB 1.150 69.930 68.868 -0.148 0.000 0.997 241 T HN 0.657 nan 8.240 nan 0.000 0.443 242 N N 2.401 121.034 118.700 -0.112 0.000 2.521 242 N HA 0.150 4.891 4.740 0.001 0.000 0.236 242 N C 0.917 176.332 175.510 -0.159 0.000 1.067 242 N CA -0.361 52.621 53.050 -0.114 0.000 0.939 242 N CB 0.546 39.016 38.487 -0.029 0.000 1.201 242 N HN 0.483 nan 8.380 nan 0.000 0.511 243 K N 1.943 122.157 120.400 -0.311 0.000 2.360 243 K HA -0.083 4.237 4.320 0.001 0.000 0.201 243 K C 0.583 177.042 176.600 -0.235 0.000 1.046 243 K CA 1.112 57.210 56.287 -0.314 0.000 0.945 243 K CB 0.025 32.282 32.500 -0.404 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.299 120.240 119.950 -0.015 0.000 2.147 244 F HA -0.089 4.439 4.527 0.001 0.000 0.291 244 F C 2.716 178.509 175.800 -0.011 0.000 1.093 244 F CA 1.200 59.194 58.000 -0.011 0.000 1.263 244 F CB -1.071 37.925 39.000 -0.007 0.000 1.036 244 F HN 0.012 nan 8.300 nan 0.000 0.481 245 T N -3.206 111.450 114.554 0.170 0.000 3.107 245 T HA 0.115 4.465 4.350 0.001 0.000 0.249 245 T C 0.365 175.088 174.700 0.037 0.000 1.096 245 T CA 0.164 62.316 62.100 0.088 0.000 1.012 245 T CB -1.156 67.754 68.868 0.071 0.000 0.977 245 T HN 0.333 nan 8.240 nan 0.000 0.527 246 N N 1.094 119.802 118.700 0.014 0.000 2.725 246 N HA -0.130 4.610 4.740 0.001 0.000 0.251 246 N C -0.984 174.510 175.510 -0.025 0.000 1.031 246 N CA 0.672 53.711 53.050 -0.019 0.000 0.720 246 N CB -1.216 37.264 38.487 -0.011 0.000 0.930 246 N HN 0.459 nan 8.380 nan 0.000 0.543 247 T N 0.093 114.629 114.554 -0.030 0.000 2.902 247 T HA 0.603 4.953 4.350 0.001 0.000 0.283 247 T C 0.133 174.794 174.700 -0.066 0.000 1.009 247 T CA -0.407 61.673 62.100 -0.034 0.000 1.051 247 T CB 1.738 70.597 68.868 -0.016 0.000 0.999 247 T HN 0.045 nan 8.240 nan 0.000 0.474 248 S N 0.286 115.942 115.700 -0.075 0.000 2.570 248 S HA 0.946 5.416 4.470 0.001 0.000 0.286 248 S C 0.255 174.774 174.600 -0.135 0.000 1.099 248 S CA -0.435 57.689 58.200 -0.127 0.000 0.913 248 S CB 2.103 65.221 63.200 -0.137 0.000 1.085 248 S HN 1.163 nan 8.310 nan 0.000 0.480 249 G N 0.844 109.493 108.800 -0.252 0.000 2.513 249 G HA2 0.423 4.384 3.960 0.001 0.000 0.182 249 G HA3 0.423 4.384 3.960 0.001 0.000 0.182 249 G C -2.273 172.290 174.900 -0.562 0.000 1.190 249 G CA -0.597 44.349 45.100 -0.258 0.000 0.987 249 G HN 0.479 nan 8.290 nan 0.000 0.479 250 F N 0.884 120.814 119.950 -0.035 0.000 2.576 250 F HA 0.760 5.287 4.527 0.001 0.000 0.313 250 F C 0.579 176.359 175.800 -0.032 0.000 1.078 250 F CA -0.368 57.608 58.000 -0.039 0.000 0.921 250 F CB 2.445 41.440 39.000 -0.008 0.000 1.232 250 F HN 0.701 nan 8.300 nan 0.000 0.459 251 A N 2.234 125.132 122.820 0.130 0.000 2.347 251 A HA 0.245 4.565 4.320 0.001 0.000 0.287 251 A C 1.108 178.737 177.584 0.076 0.000 1.199 251 A CA -0.456 51.623 52.037 0.068 0.000 0.851 251 A CB -0.136 18.880 19.000 0.027 0.000 1.118 251 A HN 0.863 nan 8.150 nan 0.000 0.525 252 N N 0.873 119.610 118.700 0.062 0.000 2.096 252 N HA -0.149 4.592 4.740 0.001 0.000 0.195 252 N C 0.421 175.952 175.510 0.036 0.000 1.017 252 N CA 1.449 54.527 53.050 0.047 0.000 0.870 252 N CB 0.007 38.518 38.487 0.040 0.000 1.024 252 N HN 0.604 nan 8.380 nan 0.000 0.434 253 K N 0.290 120.709 120.400 0.032 0.000 2.543 253 K HA 0.214 4.534 4.320 0.001 0.000 0.255 253 K C -1.360 175.245 176.600 0.008 0.000 0.934 253 K CA -0.247 56.055 56.287 0.025 0.000 0.810 253 K CB 1.697 34.219 32.500 0.038 0.000 1.315 253 K HN 0.140 nan 8.250 nan 0.000 0.433 254 T N 0.185 114.726 114.554 -0.020 0.000 2.909 254 T HA 0.606 4.957 4.350 0.001 0.000 0.299 254 T C -0.901 173.731 174.700 -0.114 0.000 1.073 254 T CA -0.775 61.295 62.100 -0.049 0.000 0.999 254 T CB 1.813 70.654 68.868 -0.045 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.614 121.343 119.800 -0.118 0.000 2.330 255 Q HA 0.513 4.854 4.340 0.001 0.000 0.269 255 Q C -1.523 174.329 176.000 -0.247 0.000 1.022 255 Q CA -0.947 54.728 55.803 -0.212 0.000 0.796 255 Q CB 1.895 30.610 28.738 -0.038 0.000 1.271 255 Q HN 0.638 nan 8.270 nan 0.000 0.450 256 D N 1.841 121.971 120.400 -0.449 0.000 2.505 256 D HA 0.460 5.100 4.640 0.001 0.000 0.249 256 D C -1.013 175.115 176.300 -0.287 0.000 1.082 256 D CA -0.430 53.379 54.000 -0.318 0.000 0.839 256 D CB 2.417 43.047 40.800 -0.284 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.852 122.695 119.914 -0.119 0.000 2.482 257 V HA 0.339 4.459 4.120 0.001 0.000 0.295 257 V C -0.851 175.222 176.094 -0.035 0.000 1.026 257 V CA -0.750 61.564 62.300 0.023 0.000 0.856 257 V CB 1.790 33.713 31.823 0.166 0.000 1.001 257 V HN 0.357 nan 8.190 nan 0.000 0.424 258 L N 6.215 127.442 121.223 0.006 0.000 2.341 258 L HA 0.680 5.020 4.340 0.001 0.000 0.278 258 L C -0.536 176.389 176.870 0.091 0.000 1.005 258 L CA -0.363 54.476 54.840 -0.002 0.000 0.818 258 L CB 1.714 43.767 42.059 -0.011 0.000 1.259 258 L HN 0.500 nan 8.230 nan 0.000 0.418 259 L N 3.917 125.212 121.223 0.120 0.000 2.409 259 L HA 0.743 5.084 4.340 0.001 0.000 0.272 259 L C -0.739 176.229 176.870 0.164 0.000 0.980 259 L CA -0.683 54.254 54.840 0.161 0.000 0.826 259 L CB 2.577 44.757 42.059 0.202 0.000 1.268 259 L HN 0.206 nan 8.230 nan 0.000 0.407 260 V N 1.900 121.913 119.914 0.164 0.000 2.709 260 V HA 0.823 4.944 4.120 0.001 0.000 0.308 260 V C -0.463 175.741 176.094 0.184 0.000 1.062 260 V CA -0.522 61.888 62.300 0.183 0.000 0.901 260 V CB 1.978 33.926 31.823 0.208 0.000 1.003 260 V HN 0.816 nan 8.190 nan 0.000 0.425 261 A N 4.410 127.337 122.820 0.177 0.000 2.411 261 A HA 0.842 5.162 4.320 0.001 0.000 0.285 261 A C -0.811 176.876 177.584 0.171 0.000 1.129 261 A CA -0.507 51.629 52.037 0.164 0.000 0.736 261 A CB 1.292 20.369 19.000 0.129 0.000 1.186 261 A HN 0.788 nan 8.150 nan 0.000 0.445 262 Q N 0.334 120.250 119.800 0.194 0.000 2.423 262 Q HA 0.617 4.958 4.340 0.001 0.000 0.278 262 Q C -1.909 174.203 176.000 0.186 0.000 1.097 262 Q CA -0.703 55.199 55.803 0.166 0.000 0.809 262 Q CB 3.050 31.851 28.738 0.105 0.000 1.391 262 Q HN 0.731 nan 8.270 nan 0.000 0.428 263 Y N 0.811 121.106 120.300 -0.008 0.000 2.421 263 Y HA 0.313 4.863 4.550 0.001 0.000 0.339 263 Y C -1.308 174.500 175.900 -0.152 0.000 0.996 263 Y CA -0.744 57.285 58.100 -0.119 0.000 1.046 263 Y CB 2.038 40.361 38.460 -0.228 0.000 1.226 263 Y HN 0.520 nan 8.280 nan 0.000 0.445 264 Q N 5.607 124.914 119.800 -0.821 0.000 2.465 264 Q HA 0.372 4.713 4.340 0.001 0.000 0.237 264 Q C -1.700 173.896 176.000 -0.673 0.000 1.051 264 Q CA -0.213 55.257 55.803 -0.555 0.000 0.874 264 Q CB -0.091 28.398 28.738 -0.415 0.000 1.207 264 Q HN 0.558 nan 8.270 nan 0.000 0.508 265 F N 1.505 121.302 119.950 -0.255 0.000 2.490 265 F HA 0.031 4.559 4.527 0.001 0.000 0.336 265 F C 1.387 177.117 175.800 -0.117 0.000 1.178 265 F CA 0.350 58.330 58.000 -0.034 0.000 1.301 265 F CB 0.714 39.786 39.000 0.120 0.000 1.175 265 F HN 0.568 nan 8.300 nan 0.000 0.593 266 D N 1.125 121.718 120.400 0.323 0.000 2.183 266 D HA -0.149 4.492 4.640 0.001 0.000 0.203 266 D C 1.885 178.297 176.300 0.187 0.000 0.969 266 D CA 1.254 55.364 54.000 0.184 0.000 0.842 266 D CB -0.237 40.687 40.800 0.207 0.000 0.957 266 D HN 0.459 nan 8.370 nan 0.000 0.484 267 F N -0.929 119.097 119.950 0.126 0.000 2.802 267 F HA 0.354 4.882 4.527 0.001 0.000 0.300 267 F C 1.451 177.282 175.800 0.051 0.000 1.168 267 F CA 0.440 58.501 58.000 0.102 0.000 1.433 267 F CB -0.339 38.737 39.000 0.126 0.000 1.115 267 F HN -0.019 nan 8.300 nan 0.000 0.582 268 G N 0.361 108.860 108.800 -0.501 0.000 2.192 268 G HA2 -0.172 3.788 3.960 0.001 0.000 0.193 268 G HA3 -0.172 3.788 3.960 0.001 0.000 0.193 268 G C -0.477 174.057 174.900 -0.611 0.000 0.999 268 G CA -0.178 44.582 45.100 -0.566 0.000 0.659 268 G HN 0.497 nan 8.290 nan 0.000 0.503 269 L N 1.291 122.099 121.223 -0.690 0.000 2.312 269 L HA 0.831 5.171 4.340 0.001 0.000 0.281 269 L C 0.545 177.438 176.870 0.038 0.000 1.070 269 L CA -0.769 53.931 54.840 -0.234 0.000 0.805 269 L CB 1.080 42.988 42.059 -0.251 0.000 1.174 269 L HN 0.226 nan 8.230 nan 0.000 0.434 270 R N 6.802 127.368 120.500 0.111 0.000 2.513 270 R HA 0.449 4.789 4.340 0.001 0.000 0.283 270 R C -2.776 173.619 176.300 0.158 0.000 1.535 270 R CA -1.595 54.590 56.100 0.142 0.000 1.315 270 R CB 0.980 31.370 30.300 0.149 0.000 1.163 270 R HN 0.441 nan 8.270 nan 0.000 0.573 271 P HA 0.016 nan 4.420 nan 0.000 0.269 271 P C -0.856 176.544 177.300 0.167 0.000 1.209 271 P CA -0.000 63.226 63.100 0.210 0.000 0.776 271 P CB 1.586 33.457 31.700 0.285 0.000 0.876 272 S N 2.571 118.357 115.700 0.143 0.000 2.594 272 S HA 0.584 5.055 4.470 0.001 0.000 0.296 272 S C -0.998 173.689 174.600 0.144 0.000 1.124 272 S CA -0.683 57.594 58.200 0.128 0.000 1.011 272 S CB 0.210 63.464 63.200 0.090 0.000 1.016 272 S HN 0.156 nan 8.310 nan 0.000 0.485 273 I N 3.750 124.412 120.570 0.154 0.000 2.436 273 I HA 0.751 4.922 4.170 0.001 0.000 0.289 273 I C 0.090 176.322 176.117 0.192 0.000 1.010 273 I CA -0.512 60.891 61.300 0.172 0.000 1.098 273 I CB 1.081 39.176 38.000 0.158 0.000 1.266 273 I HN 0.821 nan 8.210 nan 0.000 0.434 274 A N 6.299 129.257 122.820 0.230 0.000 2.549 274 A HA 0.742 5.062 4.320 0.001 0.000 0.297 274 A C -2.111 175.646 177.584 0.288 0.000 1.061 274 A CA -0.530 51.649 52.037 0.236 0.000 0.690 274 A CB 1.972 21.096 19.000 0.205 0.000 1.287 274 A HN 0.583 nan 8.150 nan 0.000 0.402 275 Y N 0.676 120.997 120.300 0.035 0.000 2.406 275 Y HA 0.695 5.245 4.550 0.001 0.000 0.340 275 Y C -0.670 175.036 175.900 -0.323 0.000 0.975 275 Y CA -0.161 57.824 58.100 -0.193 0.000 1.056 275 Y CB 2.314 40.676 38.460 -0.163 0.000 1.210 275 Y HN 0.623 nan 8.280 nan 0.000 0.448 276 T N 7.055 120.808 114.554 -1.336 0.000 2.928 276 T HA 0.382 4.733 4.350 0.001 0.000 0.296 276 T C -1.591 172.346 174.700 -1.270 0.000 1.000 276 T CA -0.908 60.504 62.100 -1.148 0.000 0.989 276 T CB 1.047 69.251 68.868 -1.106 0.000 1.005 276 T HN 0.574 nan 8.240 nan 0.000 0.442 277 K N 1.998 121.915 120.400 -0.804 0.000 2.565 277 K HA 0.566 4.886 4.320 0.001 0.000 0.249 277 K C -1.314 175.127 176.600 -0.265 0.000 0.958 277 K CA -0.509 55.470 56.287 -0.513 0.000 0.806 277 K CB 1.513 33.790 32.500 -0.371 0.000 1.194 277 K HN 0.542 nan 8.250 nan 0.000 0.434 278 S N 4.641 120.221 115.700 -0.200 0.000 2.640 278 S HA 0.347 4.817 4.470 0.001 0.000 0.320 278 S C -1.322 173.235 174.600 -0.070 0.000 1.097 278 S CA -0.855 57.274 58.200 -0.120 0.000 1.092 278 S CB 0.355 63.504 63.200 -0.085 0.000 0.988 278 S HN 0.616 nan 8.310 nan 0.000 0.470 279 K N 3.008 123.376 120.400 -0.053 0.000 2.221 279 K HA 0.827 5.148 4.320 0.001 0.000 0.258 279 K C -0.485 176.106 176.600 -0.015 0.000 0.944 279 K CA -0.901 55.372 56.287 -0.023 0.000 0.823 279 K CB 1.749 34.246 32.500 -0.006 0.000 1.113 279 K HN 0.424 nan 8.250 nan 0.000 0.431 280 A N 3.331 126.148 122.820 -0.004 0.000 2.306 280 A HA 0.427 4.747 4.320 0.001 0.000 0.314 280 A C -0.833 176.759 177.584 0.013 0.000 1.164 280 A CA -0.800 51.239 52.037 0.002 0.000 0.822 280 A CB 0.602 19.603 19.000 0.002 0.000 1.130 280 A HN 0.784 nan 8.150 nan 0.000 0.496 281 K N 1.219 121.630 120.400 0.019 0.000 2.324 281 K HA 0.455 4.775 4.320 0.001 0.000 0.253 281 K C -1.259 175.359 176.600 0.029 0.000 0.932 281 K CA -0.698 55.605 56.287 0.027 0.000 0.799 281 K CB 1.439 33.959 32.500 0.033 0.000 1.154 281 K HN 0.677 nan 8.250 nan 0.000 0.425 282 D N 0.100 120.517 120.400 0.029 0.000 3.091 282 D HA -0.129 4.512 4.640 0.001 0.000 0.216 282 D C -0.366 175.952 176.300 0.029 0.000 1.129 282 D CA 0.580 54.598 54.000 0.030 0.000 0.913 282 D CB -1.579 39.240 40.800 0.032 0.000 1.101 282 D HN 0.192 nan 8.370 nan 0.000 0.426 283 V N 2.453 122.383 119.914 0.027 0.000 2.441 283 V HA -0.096 4.024 4.120 0.001 0.000 0.279 283 V C 1.257 177.367 176.094 0.027 0.000 0.990 283 V CA 0.092 62.408 62.300 0.026 0.000 1.116 283 V CB 0.021 31.856 31.823 0.020 0.000 0.977 283 V HN 0.125 nan 8.190 nan 0.000 0.470 284 E N 5.079 125.296 120.200 0.028 0.000 3.288 284 E HA -0.078 4.273 4.350 0.001 0.000 0.237 284 E C 1.244 177.860 176.600 0.027 0.000 0.958 284 E CA 0.914 57.331 56.400 0.027 0.000 0.947 284 E CB -0.629 29.088 29.700 0.028 0.000 0.896 284 E HN 1.034 nan 8.360 nan 0.000 0.566 285 G N 3.205 112.021 108.800 0.027 0.000 2.659 285 G HA2 -0.349 3.612 3.960 0.001 0.000 0.212 285 G HA3 -0.349 3.612 3.960 0.001 0.000 0.212 285 G C 0.803 175.722 174.900 0.031 0.000 1.226 285 G CA 0.072 45.188 45.100 0.028 0.000 0.739 285 G HN 0.433 nan 8.290 nan 0.000 0.528 286 I N 2.249 122.840 120.570 0.036 0.000 2.333 286 I HA 0.407 4.578 4.170 0.001 0.000 0.246 286 I C 2.485 178.622 176.117 0.034 0.000 1.106 286 I CA 2.517 63.841 61.300 0.041 0.000 1.411 286 I CB -0.755 37.272 38.000 0.046 0.000 1.082 286 I HN 1.644 nan 8.210 nan 0.000 0.420 287 G N -0.116 108.702 108.800 0.030 0.000 3.298 287 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 287 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 287 G C -0.575 174.341 174.900 0.028 0.000 1.681 287 G CA 0.009 45.127 45.100 0.029 0.000 1.094 287 G HN 0.272 nan 8.290 nan 0.000 0.575 288 D N 0.898 121.315 120.400 0.029 0.000 2.344 288 D HA 0.625 5.266 4.640 0.001 0.000 0.239 288 D C -0.169 176.147 176.300 0.027 0.000 1.064 288 D CA 0.051 54.067 54.000 0.027 0.000 0.829 288 D CB 1.910 42.728 40.800 0.029 0.000 1.129 288 D HN 0.613 nan 8.370 nan 0.000 0.506 289 V N 1.571 121.498 119.914 0.021 0.000 2.760 289 V HA 0.349 4.469 4.120 0.001 0.000 0.309 289 V C -0.601 175.498 176.094 0.009 0.000 1.077 289 V CA -1.106 61.206 62.300 0.020 0.000 0.910 289 V CB 2.341 34.176 31.823 0.020 0.000 1.008 289 V HN 0.306 nan 8.190 nan 0.000 0.424 290 D N 2.854 123.259 120.400 0.008 0.000 2.312 290 D HA 0.419 5.060 4.640 0.001 0.000 0.252 290 D C 0.870 177.166 176.300 -0.007 0.000 1.150 290 D CA -0.051 53.945 54.000 -0.006 0.000 0.870 290 D CB 1.851 42.645 40.800 -0.010 0.000 1.153 290 D HN 0.413 nan 8.370 nan 0.000 0.457 291 L N 1.157 122.374 121.223 -0.011 0.000 2.168 291 L HA 0.148 4.489 4.340 0.001 0.000 0.203 291 L C 0.444 177.324 176.870 0.016 0.000 1.078 291 L CA 0.525 55.367 54.840 0.004 0.000 0.780 291 L CB 0.134 42.206 42.059 0.021 0.000 0.939 291 L HN 0.128 nan 8.230 nan 0.000 0.451 292 V N 0.053 119.956 119.914 -0.018 0.000 2.760 292 V HA 0.496 4.616 4.120 0.001 0.000 0.309 292 V C -1.185 174.805 176.094 -0.174 0.000 1.077 292 V CA -0.694 61.589 62.300 -0.029 0.000 0.910 292 V CB 1.985 33.791 31.823 -0.028 0.000 1.008 292 V HN 0.237 nan 8.190 nan 0.000 0.424 293 N N 3.420 122.004 118.700 -0.194 0.000 2.839 293 N HA 0.467 5.207 4.740 0.001 0.000 0.258 293 N C -1.694 173.644 175.510 -0.287 0.000 1.150 293 N CA -0.394 52.445 53.050 -0.352 0.000 0.957 293 N CB 1.712 40.090 38.487 -0.181 0.000 1.560 293 N HN 0.739 nan 8.380 nan 0.000 0.588 294 Y N 0.858 120.856 120.300 -0.504 0.000 2.662 294 Y HA 0.650 5.200 4.550 0.001 0.000 0.334 294 Y C -2.078 173.499 175.900 -0.539 0.000 1.185 294 Y CA -1.476 56.364 58.100 -0.433 0.000 1.074 294 Y CB 0.450 38.631 38.460 -0.465 0.000 1.330 294 Y HN 0.120 nan 8.280 nan 0.000 0.458 295 F N 1.857 121.935 119.950 0.213 0.000 2.443 295 F HA 0.542 5.069 4.527 0.001 0.000 0.335 295 F C 0.166 176.048 175.800 0.136 0.000 1.104 295 F CA -0.597 57.533 58.000 0.217 0.000 1.013 295 F CB 1.846 40.936 39.000 0.150 0.000 1.136 295 F HN 0.555 nan 8.300 nan 0.000 0.470 296 E N 3.022 123.422 120.200 0.333 0.000 2.191 296 E HA 0.475 4.826 4.350 0.001 0.000 0.263 296 E C -1.841 174.861 176.600 0.169 0.000 0.881 296 E CA -0.447 56.041 56.400 0.147 0.000 0.757 296 E CB 2.037 31.826 29.700 0.149 0.000 1.147 296 E HN 0.431 nan 8.360 nan 0.000 0.414 297 V N 3.501 123.500 119.914 0.143 0.000 2.444 297 V HA 0.807 4.928 4.120 0.001 0.000 0.294 297 V C 0.335 176.550 176.094 0.201 0.000 1.022 297 V CA -0.242 62.167 62.300 0.182 0.000 0.850 297 V CB 1.482 33.429 31.823 0.206 0.000 0.992 297 V HN 0.747 nan 8.190 nan 0.000 0.426 298 G N 3.062 111.962 108.800 0.167 0.000 2.608 298 G HA2 0.866 4.827 3.960 0.001 0.000 0.291 298 G HA3 0.866 4.827 3.960 0.001 0.000 0.291 298 G C -1.582 173.395 174.900 0.129 0.000 1.425 298 G CA -0.065 45.129 45.100 0.155 0.000 0.787 298 G HN 1.156 nan 8.290 nan 0.000 0.484 299 A N -0.314 122.578 122.820 0.120 0.000 2.517 299 A HA 0.836 5.156 4.320 0.001 0.000 0.297 299 A C -0.502 177.131 177.584 0.081 0.000 1.050 299 A CA -0.464 51.635 52.037 0.104 0.000 0.694 299 A CB 1.671 20.743 19.000 0.119 0.000 1.277 299 A HN 0.957 nan 8.150 nan 0.000 0.400 300 T N 1.614 116.174 114.554 0.010 0.000 2.824 300 T HA 0.519 4.869 4.350 0.001 0.000 0.280 300 T C -1.168 173.396 174.700 -0.225 0.000 0.995 300 T CA 0.079 62.101 62.100 -0.131 0.000 1.009 300 T CB 0.726 69.387 68.868 -0.345 0.000 0.955 300 T HN 0.519 nan 8.240 nan 0.000 0.452 301 Y N 3.020 123.074 120.300 -0.411 0.000 2.334 301 Y HA 0.476 5.026 4.550 0.001 0.000 0.336 301 Y C -1.426 174.106 175.900 -0.615 0.000 0.960 301 Y CA -1.292 56.538 58.100 -0.450 0.000 1.164 301 Y CB 0.631 38.848 38.460 -0.405 0.000 1.155 301 Y HN 0.621 nan 8.280 nan 0.000 0.478 302 Y N 7.200 126.993 120.300 -0.845 0.000 2.454 302 Y HA 0.200 4.751 4.550 0.001 0.000 0.345 302 Y C 0.323 175.784 175.900 -0.731 0.000 0.970 302 Y CA -0.573 57.180 58.100 -0.577 0.000 1.204 302 Y CB 0.212 38.462 38.460 -0.349 0.000 1.122 302 Y HN 0.684 nan 8.280 nan 0.000 0.514 303 F N 1.388 121.274 119.950 -0.107 0.000 2.171 303 F HA -0.196 4.332 4.527 0.001 0.000 0.300 303 F C 0.829 176.638 175.800 0.014 0.000 1.090 303 F CA 1.152 59.167 58.000 0.026 0.000 1.293 303 F CB -0.248 38.839 39.000 0.145 0.000 1.013 303 F HN 0.607 nan 8.300 nan 0.000 0.486 304 N N -1.458 117.366 118.700 0.207 0.000 3.593 304 N HA 0.062 4.803 4.740 0.001 0.000 0.357 304 N C -0.028 175.532 175.510 0.083 0.000 1.518 304 N CA -0.389 52.724 53.050 0.106 0.000 0.823 304 N CB -0.027 38.525 38.487 0.109 0.000 2.346 304 N HN -0.067 nan 8.380 nan 0.000 0.521 305 K N -0.888 119.531 120.400 0.032 0.000 2.418 305 K HA 0.268 4.589 4.320 0.001 0.000 0.195 305 K C 0.134 176.736 176.600 0.004 0.000 1.035 305 K CA 1.005 57.289 56.287 -0.005 0.000 1.003 305 K CB -0.260 32.219 32.500 -0.035 0.000 0.793 305 K HN 0.439 nan 8.250 nan 0.000 0.494 306 N N -0.605 118.107 118.700 0.020 0.000 2.510 306 N HA 0.103 4.843 4.740 0.001 0.000 0.186 306 N C -0.123 175.357 175.510 -0.050 0.000 1.051 306 N CA -0.151 52.851 53.050 -0.081 0.000 0.877 306 N CB 0.335 38.778 38.487 -0.073 0.000 1.183 306 N HN 0.028 nan 8.380 nan 0.000 0.443 307 M N 0.531 120.212 119.600 0.135 0.000 2.705 307 M HA 0.492 4.973 4.480 0.001 0.000 0.311 307 M C -1.327 175.183 176.300 0.350 0.000 1.214 307 M CA -0.580 54.876 55.300 0.260 0.000 0.920 307 M CB 1.769 34.545 32.600 0.294 0.000 1.687 307 M HN 0.107 nan 8.290 nan 0.000 0.481 308 S N 0.011 115.946 115.700 0.392 0.000 2.712 308 S HA 0.667 5.138 4.470 0.001 0.000 0.279 308 S C -1.066 173.641 174.600 0.177 0.000 1.025 308 S CA -0.462 57.855 58.200 0.194 0.000 0.861 308 S CB 0.290 63.437 63.200 -0.089 0.000 1.091 308 S HN 1.151 nan 8.310 nan 0.000 0.457 309 T N -0.740 113.852 114.554 0.064 0.000 2.865 309 T HA 0.909 5.259 4.350 0.001 0.000 0.294 309 T C -1.202 173.499 174.700 0.001 0.000 1.119 309 T CA -0.705 61.393 62.100 -0.003 0.000 1.007 309 T CB 1.443 70.347 68.868 0.060 0.000 1.225 309 T HN 2.083 nan 8.240 nan 0.000 0.515 310 Y N -1.928 118.359 120.300 -0.022 0.000 2.592 310 Y HA 0.736 5.286 4.550 0.001 0.000 0.334 310 Y C -2.002 173.906 175.900 0.012 0.000 1.136 310 Y CA -1.646 56.431 58.100 -0.038 0.000 1.042 310 Y CB 0.786 39.198 38.460 -0.081 0.000 1.325 310 Y HN 0.558 nan 8.280 nan 0.000 0.457 311 V N 2.554 122.608 119.914 0.234 0.000 2.444 311 V HA 0.404 4.525 4.120 0.001 0.000 0.294 311 V C -1.245 174.995 176.094 0.244 0.000 1.022 311 V CA -0.386 62.036 62.300 0.202 0.000 0.850 311 V CB 1.406 33.296 31.823 0.112 0.000 0.992 311 V HN 0.799 nan 8.190 nan 0.000 0.426 312 D N 3.195 123.755 120.400 0.267 0.000 2.408 312 D HA 0.378 5.019 4.640 0.001 0.000 0.243 312 D C -1.529 174.985 176.300 0.356 0.000 1.075 312 D CA -0.236 53.900 54.000 0.227 0.000 0.832 312 D CB 1.450 42.278 40.800 0.047 0.000 1.162 312 D HN 0.434 nan 8.370 nan 0.000 0.515 313 Y N 5.323 125.710 120.300 0.145 0.000 2.326 313 Y HA 0.415 4.965 4.550 0.001 0.000 0.331 313 Y C -1.254 174.648 175.900 0.003 0.000 0.962 313 Y CA -1.267 56.891 58.100 0.097 0.000 1.167 313 Y CB 0.657 39.163 38.460 0.077 0.000 1.148 313 Y HN 0.235 nan 8.280 nan 0.000 0.463 314 I N 8.307 128.608 120.570 -0.448 0.000 2.312 314 I HA 0.261 4.431 4.170 0.001 0.000 0.290 314 I C -0.135 175.510 176.117 -0.787 0.000 1.008 314 I CA -0.656 60.199 61.300 -0.743 0.000 1.226 314 I CB 0.996 38.297 38.000 -1.166 0.000 1.371 314 I HN 0.601 nan 8.210 nan 0.000 0.468 315 I N 6.001 126.226 120.570 -0.575 0.000 2.256 315 I HA 0.118 4.288 4.170 0.001 0.000 0.294 315 I C 0.668 176.721 176.117 -0.107 0.000 1.127 315 I CA -0.342 60.760 61.300 -0.329 0.000 1.247 315 I CB -0.168 37.752 38.000 -0.132 0.000 1.460 315 I HN 0.428 nan 8.210 nan 0.000 0.511 316 N N 5.217 123.836 118.700 -0.135 0.000 2.427 316 N HA -0.014 4.727 4.740 0.001 0.000 0.269 316 N C 0.828 176.360 175.510 0.035 0.000 1.235 316 N CA 0.272 53.290 53.050 -0.053 0.000 0.934 316 N CB 0.856 39.319 38.487 -0.039 0.000 1.121 316 N HN 0.403 nan 8.380 nan 0.000 0.480 317 Q N 2.348 122.180 119.800 0.053 0.000 2.403 317 Q HA 0.170 4.511 4.340 0.001 0.000 0.203 317 Q C 0.117 176.146 176.000 0.048 0.000 0.932 317 Q CA 0.037 55.886 55.803 0.076 0.000 0.945 317 Q CB 0.403 29.183 28.738 0.071 0.000 1.045 317 Q HN 0.584 nan 8.270 nan 0.000 0.511 318 I N 3.034 123.626 120.570 0.037 0.000 2.529 318 I HA -0.018 4.153 4.170 0.001 0.000 0.284 318 I C 0.803 176.949 176.117 0.049 0.000 1.082 318 I CA -0.099 61.225 61.300 0.039 0.000 1.406 318 I CB 0.464 38.490 38.000 0.044 0.000 1.405 318 I HN 0.136 nan 8.210 nan 0.000 0.548 319 D N 3.611 124.041 120.400 0.050 0.000 2.437 319 D HA 0.123 4.763 4.640 0.001 0.000 0.259 319 D C 0.686 177.021 176.300 0.058 0.000 1.118 319 D CA -0.432 53.600 54.000 0.054 0.000 1.017 319 D CB 1.130 41.961 40.800 0.053 0.000 1.120 319 D HN 0.460 nan 8.370 nan 0.000 0.541 320 S N -0.977 114.759 115.700 0.060 0.000 2.603 320 S HA -0.090 4.380 4.470 0.001 0.000 0.229 320 S C 0.479 175.131 174.600 0.086 0.000 0.972 320 S CA 0.256 58.498 58.200 0.070 0.000 0.935 320 S CB -0.158 63.079 63.200 0.062 0.000 0.769 320 S HN 0.392 nan 8.310 nan 0.000 0.536 321 D N 1.950 122.397 120.400 0.077 0.000 2.342 321 D HA 0.135 4.775 4.640 0.001 0.000 0.221 321 D C 0.076 176.439 176.300 0.105 0.000 1.101 321 D CA -0.093 53.956 54.000 0.083 0.000 0.837 321 D CB -0.422 40.412 40.800 0.057 0.000 0.938 321 D HN 0.400 nan 8.370 nan 0.000 0.508 322 N N 1.823 120.587 118.700 0.106 0.000 2.411 322 N HA -0.101 4.640 4.740 0.001 0.000 0.265 322 N C 1.071 176.675 175.510 0.158 0.000 1.266 322 N CA 0.197 53.304 53.050 0.095 0.000 0.889 322 N CB 0.712 39.231 38.487 0.053 0.000 1.069 322 N HN -0.135 nan 8.380 nan 0.000 0.476 323 K N 3.760 124.241 120.400 0.136 0.000 2.362 323 K HA -0.035 4.286 4.320 0.001 0.000 0.200 323 K C 1.329 178.046 176.600 0.195 0.000 1.046 323 K CA 0.725 57.130 56.287 0.196 0.000 0.952 323 K CB 0.181 32.750 32.500 0.115 0.000 0.753 323 K HN 0.631 nan 8.250 nan 0.000 0.466 324 L N -1.035 120.207 121.223 0.033 0.000 2.590 324 L HA 0.142 4.483 4.340 0.001 0.000 0.227 324 L C 0.965 177.621 176.870 -0.356 0.000 1.099 324 L CA 0.439 55.212 54.840 -0.112 0.000 0.872 324 L CB 0.217 42.229 42.059 -0.078 0.000 1.088 324 L HN 0.325 nan 8.230 nan 0.000 0.479 325 G N 0.526 109.134 108.800 -0.319 0.000 2.141 325 G HA2 -0.231 3.729 3.960 0.001 0.000 0.231 325 G HA3 -0.231 3.729 3.960 0.001 0.000 0.231 325 G C 0.236 175.017 174.900 -0.198 0.000 0.984 325 G CA -0.061 44.785 45.100 -0.424 0.000 0.660 325 G HN 0.043 nan 8.290 nan 0.000 0.525 326 V N 1.406 121.252 119.914 -0.114 0.000 2.557 326 V HA 0.403 4.524 4.120 0.001 0.000 0.301 326 V C 1.818 177.895 176.094 -0.028 0.000 1.026 326 V CA 0.574 62.836 62.300 -0.062 0.000 1.137 326 V CB 0.538 32.346 31.823 -0.024 0.000 0.917 326 V HN 1.004 nan 8.190 nan 0.000 0.484 327 G N 3.992 112.775 108.800 -0.027 0.000 2.368 327 G HA2 0.186 4.147 3.960 0.001 0.000 0.233 327 G HA3 0.186 4.147 3.960 0.001 0.000 0.233 327 G C 0.866 175.788 174.900 0.037 0.000 1.267 327 G CA 0.289 45.389 45.100 0.001 0.000 0.873 327 G HN 1.146 nan 8.290 nan 0.000 0.539 328 S N 0.085 115.811 115.700 0.043 0.000 2.603 328 S HA 0.177 4.648 4.470 0.001 0.000 0.232 328 S C 0.160 174.791 174.600 0.052 0.000 1.016 328 S CA -0.344 57.887 58.200 0.052 0.000 0.976 328 S CB 0.578 63.809 63.200 0.051 0.000 0.921 328 S HN 0.471 nan 8.310 nan 0.000 0.516 329 D N 2.545 122.977 120.400 0.054 0.000 2.348 329 D HA 0.455 5.096 4.640 0.001 0.000 0.249 329 D C -0.629 175.699 176.300 0.046 0.000 1.110 329 D CA -0.137 53.897 54.000 0.056 0.000 0.967 329 D CB 0.804 41.642 40.800 0.064 0.000 1.139 329 D HN 0.137 nan 8.370 nan 0.000 0.466 330 D N -0.448 119.981 120.400 0.048 0.000 2.312 330 D HA 0.425 5.066 4.640 0.001 0.000 0.248 330 D C -0.349 175.990 176.300 0.066 0.000 1.086 330 D CA 0.154 54.160 54.000 0.009 0.000 0.948 330 D CB 0.908 41.746 40.800 0.063 0.000 1.162 330 D HN 0.026 nan 8.370 nan 0.000 0.446 331 T N 0.149 114.710 114.554 0.011 0.000 2.991 331 T HA 0.413 4.764 4.350 0.001 0.000 0.303 331 T C -0.644 174.180 174.700 0.206 0.000 1.015 331 T CA -0.613 61.534 62.100 0.079 0.000 1.007 331 T CB 1.373 70.206 68.868 -0.059 0.000 1.034 331 T HN -0.012 nan 8.240 nan 0.000 0.446 332 V N 2.440 122.564 119.914 0.350 0.000 2.483 332 V HA 0.842 4.962 4.120 0.001 0.000 0.295 332 V C 0.072 176.390 176.094 0.374 0.000 1.035 332 V CA -0.790 61.764 62.300 0.425 0.000 0.896 332 V CB 1.526 33.548 31.823 0.331 0.000 0.986 332 V HN 1.087 nan 8.190 nan 0.000 0.447 333 A N 4.556 127.565 122.820 0.314 0.000 2.331 333 A HA 0.850 5.171 4.320 0.001 0.000 0.320 333 A C -0.906 176.831 177.584 0.254 0.000 1.138 333 A CA -0.526 51.633 52.037 0.204 0.000 0.790 333 A CB 1.525 20.457 19.000 -0.113 0.000 1.206 333 A HN 0.648 nan 8.150 nan 0.000 0.470 334 V N 1.987 122.062 119.914 0.268 0.000 2.409 334 V HA 0.758 4.879 4.120 0.001 0.000 0.291 334 V C 0.591 176.636 176.094 -0.081 0.000 1.020 334 V CA 0.015 62.387 62.300 0.120 0.000 0.848 334 V CB 1.640 33.616 31.823 0.255 0.000 0.990 334 V HN 1.207 nan 8.190 nan 0.000 0.430 335 G N 3.752 112.241 108.800 -0.517 0.000 2.571 335 G HA2 0.768 4.728 3.960 0.001 0.000 0.304 335 G HA3 0.768 4.728 3.960 0.001 0.000 0.304 335 G C -1.496 173.084 174.900 -0.533 0.000 1.314 335 G CA -0.548 44.124 45.100 -0.714 0.000 0.975 335 G HN 0.725 nan 8.290 nan 0.000 0.485 336 I N 2.105 122.536 120.570 -0.233 0.000 2.476 336 I HA 0.515 4.685 4.170 0.001 0.000 0.281 336 I C -1.287 174.833 176.117 0.004 0.000 1.040 336 I CA -0.771 60.489 61.300 -0.067 0.000 1.094 336 I CB 1.484 39.483 38.000 -0.001 0.000 1.219 336 I HN 0.186 nan 8.210 nan 0.000 0.450 337 V N 8.251 128.206 119.914 0.067 0.000 2.378 337 V HA 0.317 4.437 4.120 0.001 0.000 0.288 337 V C -0.682 175.509 176.094 0.161 0.000 1.016 337 V CA -0.557 61.803 62.300 0.100 0.000 0.840 337 V CB 1.430 33.331 31.823 0.129 0.000 0.994 337 V HN 0.617 nan 8.190 nan 0.000 0.431 338 Y N 5.307 125.640 120.300 0.054 0.000 2.376 338 Y HA 0.720 5.271 4.550 0.001 0.000 0.325 338 Y C 0.033 175.991 175.900 0.097 0.000 1.199 338 Y CA -0.292 57.859 58.100 0.086 0.000 1.206 338 Y CB 1.449 39.955 38.460 0.076 0.000 1.229 338 Y HN 0.736 nan 8.280 nan 0.000 0.480 339 Q N 4.965 124.245 119.800 -0.866 0.000 2.527 339 Q HA 0.459 4.799 4.340 0.001 0.000 0.280 339 Q C -2.096 173.602 176.000 -0.504 0.000 0.977 339 Q CA -0.913 54.603 55.803 -0.478 0.000 0.837 339 Q CB 2.086 30.693 28.738 -0.218 0.000 1.454 339 Q HN 0.687 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.826 119.950 -0.206 0.000 2.286 340 F HA 0.000 4.527 4.527 0.001 0.000 0.279 340 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 340 F CB 0.000 39.043 39.000 0.072 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574