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 1gfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTGMLPEFGG 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 0.000 177.718 177.584 0.223 0.000 1.274 1 A CA 0.000 52.196 52.037 0.264 0.000 0.836 1 A CB 0.000 19.231 19.000 0.385 0.000 0.831 2 E N 2.984 123.281 120.200 0.160 0.000 1.881 2 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 2 E C 0.906 177.595 176.600 0.148 0.000 1.243 2 E CA 0.008 56.496 56.400 0.146 0.000 0.965 2 E CB -0.143 29.617 29.700 0.101 0.000 1.055 2 E HN 0.644 nan 8.360 nan 0.000 0.412 3 I N 2.107 122.786 120.570 0.182 0.000 3.419 3 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 3 I C -0.185 176.067 176.117 0.225 0.000 1.268 3 I CA -0.031 61.375 61.300 0.176 0.000 1.414 3 I CB 0.050 38.154 38.000 0.174 0.000 1.074 3 I HN 0.325 nan 8.210 nan 0.000 0.457 4 Y N 1.745 122.080 120.300 0.058 0.000 2.513 4 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 4 Y C -1.526 174.398 175.900 0.040 0.000 1.055 4 Y CA -1.270 56.853 58.100 0.039 0.000 1.020 4 Y CB 1.517 39.992 38.460 0.025 0.000 1.301 4 Y HN 0.088 nan 8.280 nan 0.000 0.453 5 N N 4.618 122.967 118.700 -0.586 0.000 3.151 5 N HA 0.241 4.981 4.740 -0.000 0.000 0.219 5 N C -2.325 172.916 175.510 -0.448 0.000 1.434 5 N CA -0.403 52.439 53.050 -0.347 0.000 0.767 5 N CB 0.495 38.906 38.487 -0.128 0.000 1.564 5 N HN 0.540 nan 8.380 nan 0.000 0.612 6 K N 1.306 121.406 120.400 -0.499 0.000 2.523 6 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 6 K C -0.942 175.610 176.600 -0.081 0.000 0.932 6 K CA -0.418 55.696 56.287 -0.288 0.000 0.812 6 K CB 1.427 33.715 32.500 -0.354 0.000 1.326 6 K HN 0.397 nan 8.250 nan 0.000 0.433 7 D N 1.034 121.415 120.400 -0.031 0.000 2.723 7 D HA -0.168 4.472 4.640 -0.000 0.000 0.236 7 D C 0.719 177.040 176.300 0.034 0.000 1.138 7 D CA 1.758 55.768 54.000 0.017 0.000 0.676 7 D CB -1.103 39.724 40.800 0.046 0.000 1.069 7 D HN 1.011 nan 8.370 nan 0.000 0.430 8 G N -0.077 108.736 108.800 0.021 0.000 2.166 8 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.260 8 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.260 8 G C 0.143 175.083 174.900 0.066 0.000 0.986 8 G CA 0.572 45.696 45.100 0.040 0.000 0.683 8 G HN 0.629 nan 8.290 nan 0.000 0.527 9 N N 0.263 119.013 118.700 0.083 0.000 2.443 9 N HA 0.556 5.296 4.740 -0.000 0.000 0.269 9 N C -0.386 175.223 175.510 0.166 0.000 0.985 9 N CA -0.710 52.425 53.050 0.142 0.000 0.921 9 N CB 0.767 39.373 38.487 0.199 0.000 1.195 9 N HN 0.575 nan 8.380 nan 0.000 0.492 10 K N 1.179 121.672 120.400 0.155 0.000 2.345 10 K HA 0.635 4.955 4.320 -0.000 0.000 0.255 10 K C -1.327 175.394 176.600 0.203 0.000 0.934 10 K CA -0.886 55.500 56.287 0.165 0.000 0.801 10 K CB 1.638 34.193 32.500 0.093 0.000 1.137 10 K HN 0.054 nan 8.250 nan 0.000 0.424 11 V N 2.341 122.408 119.914 0.255 0.000 2.398 11 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 11 V C -0.795 175.428 176.094 0.215 0.000 1.026 11 V CA -0.592 61.834 62.300 0.210 0.000 0.868 11 V CB 1.397 33.304 31.823 0.139 0.000 0.982 11 V HN 0.893 nan 8.190 nan 0.000 0.443 12 D N 4.378 124.920 120.400 0.238 0.000 2.414 12 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 12 D C -0.981 175.509 176.300 0.317 0.000 1.070 12 D CA -0.427 53.725 54.000 0.253 0.000 0.839 12 D CB 1.792 42.729 40.800 0.228 0.000 1.079 12 D HN 0.366 nan 8.370 nan 0.000 0.521 13 L N 6.326 127.721 121.223 0.287 0.000 2.264 13 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 13 L C -1.312 175.709 176.870 0.252 0.000 1.044 13 L CA -0.469 54.528 54.840 0.262 0.000 0.807 13 L CB 0.413 42.639 42.059 0.278 0.000 1.192 13 L HN 0.344 nan 8.230 nan 0.000 0.425 14 Y N 2.949 123.243 120.300 -0.011 0.000 2.605 14 Y HA 1.018 5.568 4.550 -0.000 0.000 0.343 14 Y C -0.096 175.395 175.900 -0.681 0.000 1.036 14 Y CA -0.752 57.088 58.100 -0.433 0.000 1.065 14 Y CB 1.580 39.881 38.460 -0.265 0.000 1.288 14 Y HN 0.782 nan 8.280 nan 0.000 0.481 15 G N 0.906 109.130 108.800 -0.961 0.000 2.349 15 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 15 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 15 G C -2.305 172.393 174.900 -0.338 0.000 1.380 15 G CA -1.059 43.734 45.100 -0.511 0.000 0.811 15 G HN 1.054 nan 8.290 nan 0.000 0.519 16 K N -1.634 118.764 120.400 -0.003 0.000 2.568 16 K HA 0.782 5.102 4.320 -0.000 0.000 0.273 16 K C -1.197 175.466 176.600 0.105 0.000 0.951 16 K CA -0.819 55.511 56.287 0.072 0.000 0.854 16 K CB 2.060 34.561 32.500 0.002 0.000 1.424 16 K HN 1.539 nan 8.250 nan 0.000 0.427 17 A N 1.766 124.669 122.820 0.138 0.000 2.304 17 A HA 0.577 4.897 4.320 -0.000 0.000 0.314 17 A C -1.034 176.522 177.584 -0.046 0.000 1.187 17 A CA -0.771 51.296 52.037 0.051 0.000 0.810 17 A CB 1.264 20.341 19.000 0.129 0.000 1.183 17 A HN 0.377 nan 8.150 nan 0.000 0.487 18 V N 2.950 122.707 119.914 -0.262 0.000 2.304 18 V HA 0.507 4.627 4.120 -0.000 0.000 0.278 18 V C 0.925 176.902 176.094 -0.195 0.000 1.018 18 V CA -0.301 61.824 62.300 -0.293 0.000 0.814 18 V CB 1.260 32.675 31.823 -0.680 0.000 1.021 18 V HN 1.066 nan 8.190 nan 0.000 0.440 19 G N 4.622 113.377 108.800 -0.075 0.000 2.358 19 G HA2 0.506 4.466 3.960 -0.000 0.000 0.273 19 G HA3 0.506 4.466 3.960 -0.000 0.000 0.273 19 G C -1.006 173.881 174.900 -0.022 0.000 1.215 19 G CA 0.004 45.082 45.100 -0.037 0.000 0.910 19 G HN 0.537 nan 8.290 nan 0.000 0.467 20 L N 1.924 123.151 121.223 0.007 0.000 2.445 20 L HA 0.759 5.099 4.340 -0.000 0.000 0.262 20 L C -1.161 175.725 176.870 0.028 0.000 0.974 20 L CA -1.050 53.814 54.840 0.040 0.000 0.822 20 L CB 2.500 44.616 42.059 0.095 0.000 1.339 20 L HN 0.683 nan 8.230 nan 0.000 0.409 21 H N 2.643 121.696 119.070 -0.029 0.000 2.947 21 H HA 0.597 5.153 4.556 -0.000 0.000 0.354 21 H C -1.758 173.583 175.328 0.022 0.000 1.085 21 H CA -0.373 55.590 56.048 -0.142 0.000 1.253 21 H CB 1.156 30.765 29.762 -0.254 0.000 1.757 21 H HN 0.466 nan 8.280 nan 0.000 0.523 22 Y N 4.175 124.215 120.300 -0.433 0.000 2.342 22 Y HA 0.332 4.882 4.550 -0.000 0.000 0.334 22 Y C -0.751 175.019 175.900 -0.217 0.000 1.067 22 Y CA -1.194 56.837 58.100 -0.116 0.000 1.128 22 Y CB 0.692 39.150 38.460 -0.003 0.000 1.200 22 Y HN 0.504 nan 8.280 nan 0.000 0.464 23 F N 1.370 121.531 119.950 0.351 0.000 2.403 23 F HA 0.576 5.102 4.527 -0.000 0.000 0.355 23 F C -0.026 175.879 175.800 0.176 0.000 1.119 23 F CA -0.390 57.760 58.000 0.250 0.000 1.007 23 F CB 1.555 40.676 39.000 0.202 0.000 1.194 23 F HN 0.204 nan 8.300 nan 0.000 0.443 24 S N 1.851 117.728 115.700 0.295 0.000 2.564 24 S HA 0.491 4.961 4.470 -0.000 0.000 0.274 24 S C -0.911 173.789 174.600 0.166 0.000 1.124 24 S CA -1.379 56.942 58.200 0.202 0.000 0.869 24 S CB 2.216 65.509 63.200 0.155 0.000 1.105 24 S HN 0.565 nan 8.310 nan 0.000 0.472 25 K N 0.694 121.173 120.400 0.132 0.000 2.126 25 K HA 0.723 5.043 4.320 -0.000 0.000 0.257 25 K C 0.809 177.461 176.600 0.087 0.000 1.007 25 K CA -0.127 56.225 56.287 0.108 0.000 0.928 25 K CB 0.100 32.655 32.500 0.091 0.000 1.013 25 K HN 0.961 nan 8.250 nan 0.000 0.473 26 G N 1.522 110.368 108.800 0.076 0.000 2.525 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 26 G C -0.116 174.819 174.900 0.059 0.000 1.238 26 G CA 0.195 45.332 45.100 0.062 0.000 0.926 26 G HN 0.761 nan 8.290 nan 0.000 0.574 27 N N 2.272 121.001 118.700 0.047 0.000 2.322 27 N HA 0.330 5.069 4.740 -0.000 0.000 0.216 27 N C 1.787 177.320 175.510 0.039 0.000 1.144 27 N CA 1.439 54.513 53.050 0.039 0.000 0.830 27 N CB -0.863 37.641 38.487 0.029 0.000 1.034 27 N HN 2.067 nan 8.380 nan 0.000 0.484 28 G N 0.763 109.595 108.800 0.053 0.000 2.244 28 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.274 28 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.274 28 G C 0.818 175.738 174.900 0.033 0.000 1.002 28 G CA 0.880 46.013 45.100 0.055 0.000 0.740 28 G HN 0.566 nan 8.290 nan 0.000 0.516 29 E N -0.417 119.798 120.200 0.025 0.000 2.107 29 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 29 E C 2.009 178.611 176.600 0.004 0.000 0.982 29 E CA 0.724 57.129 56.400 0.009 0.000 0.809 29 E CB -0.114 29.593 29.700 0.011 0.000 0.756 29 E HN 0.586 nan 8.360 nan 0.000 0.459 30 N N 0.679 119.391 118.700 0.021 0.000 2.270 30 N HA -0.029 4.711 4.740 -0.000 0.000 0.198 30 N C -0.093 175.437 175.510 0.032 0.000 1.117 30 N CA 0.009 53.074 53.050 0.024 0.000 0.845 30 N CB 0.452 38.962 38.487 0.039 0.000 0.980 30 N HN 0.032 nan 8.380 nan 0.000 0.486 31 S N -0.946 114.774 115.700 0.033 0.000 2.707 31 S HA 0.085 4.555 4.470 -0.000 0.000 0.276 31 S C 1.037 175.652 174.600 0.025 0.000 1.179 31 S CA -0.714 57.516 58.200 0.049 0.000 0.992 31 S CB 0.689 63.930 63.200 0.068 0.000 1.030 31 S HN 0.255 nan 8.310 nan 0.000 0.554 32 Y N 1.106 121.342 120.300 -0.106 0.000 2.133 32 Y HA 0.186 4.736 4.550 -0.000 0.000 0.287 32 Y C 2.052 177.836 175.900 -0.192 0.000 1.134 32 Y CA 1.975 59.964 58.100 -0.186 0.000 1.133 32 Y CB -0.868 37.389 38.460 -0.338 0.000 0.987 32 Y HN 0.745 nan 8.280 nan 0.000 0.502 33 G N -0.949 107.686 108.800 -0.276 0.000 3.159 33 G HA2 0.444 4.404 3.960 -0.000 0.000 0.232 33 G HA3 0.444 4.404 3.960 -0.000 0.000 0.232 33 G C 0.505 175.476 174.900 0.117 0.000 1.116 33 G CA 0.336 45.291 45.100 -0.242 0.000 0.767 33 G HN 0.942 nan 8.290 nan 0.000 0.547 34 G N -0.077 108.778 108.800 0.092 0.000 2.512 34 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.210 34 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.210 34 G C -0.841 174.182 174.900 0.205 0.000 1.295 34 G CA -0.093 45.093 45.100 0.144 0.000 0.934 34 G HN 0.928 nan 8.290 nan 0.000 0.554 35 N N -0.026 118.758 118.700 0.140 0.000 2.636 35 N HA 0.608 5.348 4.740 -0.000 0.000 0.261 35 N C -0.056 175.387 175.510 -0.112 0.000 1.195 35 N CA 1.017 54.113 53.050 0.077 0.000 0.902 35 N CB 1.537 40.072 38.487 0.079 0.000 1.627 35 N HN 2.731 nan 8.380 nan 0.000 0.491 36 G N 1.886 110.464 108.800 -0.369 0.000 2.483 36 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.521 36 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.521 36 G C -1.216 173.124 174.900 -0.934 0.000 1.278 36 G CA -0.426 44.304 45.100 -0.618 0.000 0.965 36 G HN 0.751 nan 8.290 nan 0.000 0.504 37 D N 0.013 120.065 120.400 -0.581 0.000 2.493 37 D HA 0.438 5.078 4.640 -0.000 0.000 0.240 37 D C 1.300 177.412 176.300 -0.312 0.000 1.142 37 D CA 0.418 54.222 54.000 -0.327 0.000 0.872 37 D CB 0.292 41.036 40.800 -0.095 0.000 1.173 37 D HN 0.357 nan 8.370 nan 0.000 0.467 38 M N 2.202 121.634 119.600 -0.280 0.000 2.821 38 M HA 0.073 4.553 4.480 -0.000 0.000 0.432 38 M C -0.072 176.221 176.300 -0.012 0.000 1.291 38 M CA -0.352 54.793 55.300 -0.259 0.000 0.838 38 M CB -0.284 31.953 32.600 -0.605 0.000 1.505 38 M HN 0.209 nan 8.290 nan 0.000 0.523 39 T N 2.725 117.284 114.554 0.008 0.000 2.946 39 T HA 0.193 4.543 4.350 -0.000 0.000 0.312 39 T C -0.428 174.375 174.700 0.172 0.000 1.066 39 T CA 0.948 63.080 62.100 0.053 0.000 1.138 39 T CB 0.109 68.985 68.868 0.013 0.000 1.014 39 T HN 0.452 nan 8.240 nan 0.000 0.544 40 Y N -1.108 119.208 120.300 0.027 0.000 2.779 40 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 40 Y C -1.161 174.798 175.900 0.098 0.000 1.252 40 Y CA -1.689 56.445 58.100 0.056 0.000 1.072 40 Y CB 0.645 39.120 38.460 0.026 0.000 1.343 40 Y HN 0.779 nan 8.280 nan 0.000 0.450 41 A N 1.645 124.611 122.820 0.242 0.000 2.566 41 A HA 0.959 5.279 4.320 -0.000 0.000 0.292 41 A C -1.476 176.332 177.584 0.374 0.000 1.112 41 A CA -1.207 50.940 52.037 0.184 0.000 0.707 41 A CB 2.022 21.134 19.000 0.187 0.000 1.302 41 A HN 0.668 nan 8.150 nan 0.000 0.409 42 R N -0.241 120.423 120.500 0.273 0.000 2.744 42 R HA 0.741 5.081 4.340 -0.000 0.000 0.279 42 R C -2.062 174.330 176.300 0.154 0.000 0.977 42 R CA -0.703 55.521 56.100 0.207 0.000 0.906 42 R CB 1.804 32.196 30.300 0.154 0.000 1.197 42 R HN 0.645 nan 8.270 nan 0.000 0.463 43 L N 0.131 121.389 121.223 0.058 0.000 2.464 43 L HA 0.778 5.117 4.340 -0.000 0.000 0.266 43 L C -0.796 175.799 176.870 -0.458 0.000 0.965 43 L CA -0.046 54.769 54.840 -0.042 0.000 0.833 43 L CB 2.360 44.596 42.059 0.295 0.000 1.296 43 L HN 0.791 nan 8.230 nan 0.000 0.405 44 G N 2.591 110.907 108.800 -0.806 0.000 2.660 44 G HA2 0.658 4.618 3.960 -0.000 0.000 0.290 44 G HA3 0.658 4.618 3.960 -0.000 0.000 0.290 44 G C -2.008 172.427 174.900 -0.775 0.000 1.432 44 G CA -0.435 44.029 45.100 -1.059 0.000 0.807 44 G HN 0.709 nan 8.290 nan 0.000 0.485 45 F N -0.932 118.881 119.950 -0.229 0.000 2.588 45 F HA 0.867 5.394 4.527 -0.000 0.000 0.310 45 F C -0.886 175.038 175.800 0.207 0.000 1.082 45 F CA -1.763 56.259 58.000 0.037 0.000 0.929 45 F CB 2.075 41.153 39.000 0.129 0.000 1.254 45 F HN 0.369 nan 8.300 nan 0.000 0.455 46 K N 2.554 123.272 120.400 0.530 0.000 2.579 46 K HA 0.665 4.984 4.320 -0.000 0.000 0.250 46 K C -0.544 176.275 176.600 0.365 0.000 0.952 46 K CA -0.918 55.589 56.287 0.367 0.000 0.857 46 K CB 2.190 34.836 32.500 0.243 0.000 1.123 46 K HN 1.050 nan 8.250 nan 0.000 0.433 47 G N 1.623 110.647 108.800 0.374 0.000 2.453 47 G HA2 0.510 4.470 3.960 -0.000 0.000 0.323 47 G HA3 0.510 4.470 3.960 -0.000 0.000 0.323 47 G C -1.344 173.706 174.900 0.250 0.000 1.198 47 G CA -0.341 44.921 45.100 0.269 0.000 0.959 47 G HN 0.556 nan 8.290 nan 0.000 0.482 48 E N -0.338 119.985 120.200 0.206 0.000 2.291 48 E HA 0.476 4.826 4.350 -0.000 0.000 0.276 48 E C -1.605 175.093 176.600 0.164 0.000 0.896 48 E CA -0.592 55.934 56.400 0.210 0.000 0.774 48 E CB 2.251 32.054 29.700 0.172 0.000 1.227 48 E HN 0.451 nan 8.360 nan 0.000 0.413 49 T N 3.185 117.833 114.554 0.157 0.000 2.848 49 T HA 0.264 4.613 4.350 -0.000 0.000 0.285 49 T C -0.972 173.793 174.700 0.109 0.000 0.995 49 T CA -0.503 61.668 62.100 0.119 0.000 0.970 49 T CB 1.346 70.275 68.868 0.100 0.000 0.976 49 T HN 0.447 nan 8.240 nan 0.000 0.441 50 Q N 4.773 124.628 119.800 0.091 0.000 2.402 50 Q HA 0.291 4.631 4.340 -0.000 0.000 0.238 50 Q C 1.069 177.109 176.000 0.066 0.000 1.126 50 Q CA -0.206 55.646 55.803 0.082 0.000 0.904 50 Q CB 0.650 29.430 28.738 0.070 0.000 1.357 50 Q HN 0.733 nan 8.270 nan 0.000 0.491 51 I N 1.857 122.465 120.570 0.064 0.000 2.493 51 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 51 I C 0.542 176.681 176.117 0.037 0.000 1.160 51 I CA 0.722 62.048 61.300 0.043 0.000 1.445 51 I CB -0.138 37.880 38.000 0.030 0.000 1.086 51 I HN 0.662 nan 8.210 nan 0.000 0.433 52 N N -2.804 115.926 118.700 0.050 0.000 3.465 52 N HA 0.021 4.761 4.740 -0.000 0.000 0.244 52 N C 0.052 175.605 175.510 0.072 0.000 1.454 52 N CA -0.310 52.771 53.050 0.051 0.000 0.865 52 N CB 0.527 39.038 38.487 0.040 0.000 1.439 52 N HN -0.327 nan 8.380 nan 0.000 0.480 53 S N -0.618 115.127 115.700 0.075 0.000 2.402 53 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 53 S C 0.378 175.050 174.600 0.118 0.000 1.030 53 S CA 1.648 59.899 58.200 0.085 0.000 1.003 53 S CB -0.412 62.833 63.200 0.074 0.000 0.813 53 S HN 0.606 nan 8.310 nan 0.000 0.477 54 D N -0.381 120.120 120.400 0.169 0.000 2.355 54 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 54 D C 0.010 176.511 176.300 0.336 0.000 1.010 54 D CA 0.109 54.273 54.000 0.274 0.000 0.875 54 D CB 0.141 41.231 40.800 0.483 0.000 0.966 54 D HN 0.230 nan 8.370 nan 0.000 0.512 55 L N 1.047 122.390 121.223 0.199 0.000 2.296 55 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 55 L C -0.701 176.246 176.870 0.128 0.000 1.023 55 L CA 0.035 54.959 54.840 0.140 0.000 0.812 55 L CB 1.989 44.042 42.059 -0.009 0.000 1.223 55 L HN -0.322 nan 8.230 nan 0.000 0.421 56 T N 3.784 118.439 114.554 0.167 0.000 2.848 56 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 56 T C -0.121 174.702 174.700 0.205 0.000 0.995 56 T CA -0.450 61.762 62.100 0.187 0.000 0.970 56 T CB 1.504 70.506 68.868 0.224 0.000 0.976 56 T HN 0.791 nan 8.240 nan 0.000 0.441 57 G N 1.910 110.804 108.800 0.156 0.000 2.441 57 G HA2 0.747 4.707 3.960 -0.000 0.000 0.334 57 G HA3 0.747 4.707 3.960 -0.000 0.000 0.334 57 G C -1.581 173.426 174.900 0.179 0.000 1.161 57 G CA -0.684 44.455 45.100 0.065 0.000 0.935 57 G HN 0.731 nan 8.290 nan 0.000 0.488 58 Y N -1.889 118.487 120.300 0.126 0.000 2.641 58 Y HA 0.750 5.300 4.550 -0.000 0.000 0.333 58 Y C -0.226 175.746 175.900 0.120 0.000 1.174 58 Y CA -1.314 56.863 58.100 0.127 0.000 1.057 58 Y CB 0.979 39.519 38.460 0.133 0.000 1.322 58 Y HN 1.041 nan 8.280 nan 0.000 0.457 59 G N 0.805 109.799 108.800 0.323 0.000 2.692 59 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 59 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 59 G C -2.411 172.498 174.900 0.014 0.000 1.423 59 G CA -1.004 44.180 45.100 0.139 0.000 0.843 59 G HN 0.920 nan 8.290 nan 0.000 0.486 60 Q N -0.657 118.884 119.800 -0.432 0.000 2.353 60 Q HA 0.549 4.889 4.340 -0.000 0.000 0.275 60 Q C -2.379 173.227 176.000 -0.657 0.000 1.029 60 Q CA -0.916 54.547 55.803 -0.567 0.000 0.848 60 Q CB 2.789 31.205 28.738 -0.537 0.000 1.390 60 Q HN 0.716 nan 8.270 nan 0.000 0.401 61 W N 3.028 123.741 121.300 -0.977 0.000 3.138 61 W HA 0.627 5.287 4.660 -0.000 0.000 0.331 61 W C -1.913 174.336 176.519 -0.449 0.000 1.166 61 W CA -0.300 56.613 57.345 -0.720 0.000 1.212 61 W CB 1.722 30.649 29.460 -0.888 0.000 1.399 61 W HN 0.735 nan 8.180 nan 0.000 0.514 62 E N 4.723 124.264 120.200 -1.099 0.000 2.321 62 E HA 0.310 4.659 4.350 -0.000 0.000 0.278 62 E C -2.340 173.630 176.600 -1.051 0.000 0.902 62 E CA -0.713 55.112 56.400 -0.958 0.000 0.758 62 E CB 2.159 31.666 29.700 -0.321 0.000 1.213 62 E HN 0.516 nan 8.360 nan 0.000 0.426 63 Y N 2.707 122.315 120.300 -1.153 0.000 2.570 63 Y HA 0.486 5.036 4.550 -0.000 0.000 0.345 63 Y C -1.096 174.432 175.900 -0.620 0.000 1.014 63 Y CA -0.856 56.719 58.100 -0.876 0.000 1.063 63 Y CB 1.984 39.878 38.460 -0.944 0.000 1.272 63 Y HN 0.609 nan 8.280 nan 0.000 0.477 64 N N 2.621 120.824 118.700 -0.829 0.000 2.442 64 N HA 0.369 5.108 4.740 -0.000 0.000 0.274 64 N C -2.229 173.005 175.510 -0.459 0.000 1.002 64 N CA -0.325 52.439 53.050 -0.476 0.000 0.910 64 N CB 0.478 38.707 38.487 -0.430 0.000 1.244 64 N HN 0.372 nan 8.380 nan 0.000 0.492 65 F N 2.065 122.104 119.950 0.148 0.000 2.332 65 F HA 0.360 4.887 4.527 -0.000 0.000 0.368 65 F C 0.513 176.400 175.800 0.145 0.000 1.110 65 F CA -0.752 57.360 58.000 0.186 0.000 1.087 65 F CB 1.165 40.287 39.000 0.204 0.000 1.235 65 F HN 0.238 nan 8.300 nan 0.000 0.470 66 Q N 1.651 121.593 119.800 0.236 0.000 2.337 66 Q HA 0.193 4.533 4.340 -0.000 0.000 0.270 66 Q C 1.041 177.148 176.000 0.178 0.000 1.002 66 Q CA 0.241 56.148 55.803 0.174 0.000 0.888 66 Q CB 1.424 30.207 28.738 0.074 0.000 1.222 66 Q HN 0.929 nan 8.270 nan 0.000 0.400 67 G N 1.904 110.799 108.800 0.157 0.000 3.277 67 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.243 67 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.243 67 G C 0.450 175.383 174.900 0.055 0.000 1.107 67 G CA -0.211 44.949 45.100 0.100 0.000 0.771 67 G HN 0.602 nan 8.290 nan 0.000 0.544 68 N N 0.018 118.743 118.700 0.042 0.000 2.234 68 N HA 0.088 4.828 4.740 -0.000 0.000 0.227 68 N C -0.336 175.176 175.510 0.004 0.000 1.151 68 N CA -0.566 52.488 53.050 0.006 0.000 0.865 68 N CB 0.025 38.493 38.487 -0.031 0.000 1.066 68 N HN -0.035 nan 8.380 nan 0.000 0.515 69 N N 0.487 119.200 118.700 0.021 0.000 2.482 69 N HA 0.193 4.933 4.740 -0.000 0.000 0.279 69 N C 0.239 175.760 175.510 0.019 0.000 1.182 69 N CA -0.321 52.740 53.050 0.019 0.000 0.969 69 N CB 1.615 40.121 38.487 0.032 0.000 1.201 69 N HN 0.316 nan 8.380 nan 0.000 0.523 70 S N -0.484 115.225 115.700 0.015 0.000 2.652 70 S HA 0.210 4.679 4.470 -0.000 0.000 0.267 70 S C 0.584 175.195 174.600 0.019 0.000 1.201 70 S CA -0.340 57.868 58.200 0.013 0.000 0.996 70 S CB 0.742 63.947 63.200 0.009 0.000 1.054 70 S HN 0.523 nan 8.310 nan 0.000 0.561 71 E N -0.058 120.150 120.200 0.015 0.000 2.465 71 E HA 0.204 4.553 4.350 -0.000 0.000 0.191 71 E C 1.128 177.737 176.600 0.015 0.000 1.053 71 E CA -0.020 56.390 56.400 0.016 0.000 0.869 71 E CB -0.033 29.673 29.700 0.011 0.000 0.977 71 E HN 0.705 nan 8.360 nan 0.000 0.483 72 G N 0.788 109.596 108.800 0.014 0.000 2.546 72 G HA2 0.186 4.146 3.960 -0.000 0.000 0.239 72 G HA3 0.186 4.146 3.960 -0.000 0.000 0.239 72 G C 1.095 176.004 174.900 0.015 0.000 1.476 72 G CA 0.190 45.297 45.100 0.012 0.000 1.064 72 G HN 0.174 nan 8.290 nan 0.000 0.561 73 A N 0.008 122.835 122.820 0.012 0.000 1.978 73 A HA -0.074 4.245 4.320 -0.000 0.000 0.220 73 A C 1.893 179.486 177.584 0.015 0.000 1.170 73 A CA 2.281 54.326 52.037 0.013 0.000 0.636 73 A CB -0.499 18.506 19.000 0.009 0.000 0.810 73 A HN 0.640 nan 8.150 nan 0.000 0.448 74 D N -0.205 120.203 120.400 0.014 0.000 2.349 74 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 74 D C 1.570 177.885 176.300 0.023 0.000 1.029 74 D CA 0.798 54.806 54.000 0.014 0.000 0.879 74 D CB -0.375 40.429 40.800 0.007 0.000 0.906 74 D HN 0.354 nan 8.370 nan 0.000 0.528 75 A N 0.953 123.791 122.820 0.031 0.000 2.009 75 A HA -0.255 4.064 4.320 -0.000 0.000 0.222 75 A C 2.108 179.732 177.584 0.068 0.000 1.175 75 A CA 1.466 53.530 52.037 0.046 0.000 0.651 75 A CB -0.378 18.649 19.000 0.045 0.000 0.815 75 A HN 0.187 nan 8.150 nan 0.000 0.459 76 Q N -0.458 119.380 119.800 0.063 0.000 2.360 76 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 76 Q C -0.005 176.025 176.000 0.049 0.000 0.915 76 Q CA 0.231 56.082 55.803 0.080 0.000 0.943 76 Q CB -0.365 28.419 28.738 0.076 0.000 1.064 76 Q HN 0.541 nan 8.270 nan 0.000 0.511 77 T N 1.284 115.854 114.554 0.028 0.000 2.778 77 T HA 0.168 4.517 4.350 -0.000 0.000 0.282 77 T C 1.163 175.855 174.700 -0.014 0.000 0.983 77 T CA 1.275 63.376 62.100 0.001 0.000 1.193 77 T CB 0.122 68.986 68.868 -0.005 0.000 0.938 77 T HN 0.610 nan 8.240 nan 0.000 0.523 78 G N 3.768 112.540 108.800 -0.045 0.000 2.175 78 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.244 78 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.244 78 G C 0.114 174.936 174.900 -0.130 0.000 0.982 78 G CA -0.553 44.496 45.100 -0.085 0.000 0.641 78 G HN 0.646 nan 8.290 nan 0.000 0.527 79 N N 1.686 120.328 118.700 -0.097 0.000 2.529 79 N HA 0.591 5.331 4.740 -0.000 0.000 0.278 79 N C 0.265 175.549 175.510 -0.377 0.000 1.146 79 N CA 0.529 53.461 53.050 -0.196 0.000 0.980 79 N CB 1.147 39.666 38.487 0.053 0.000 1.124 79 N HN 0.831 nan 8.380 nan 0.000 0.458 80 K N -1.162 118.707 120.400 -0.885 0.000 2.685 80 K HA 0.280 4.599 4.320 -0.000 0.000 0.290 80 K C -1.457 174.443 176.600 -1.167 0.000 1.018 80 K CA -0.728 55.089 56.287 -0.784 0.000 0.860 80 K CB 0.315 32.566 32.500 -0.415 0.000 1.498 80 K HN 0.214 nan 8.250 nan 0.000 0.390 81 T N 1.808 116.046 114.554 -0.527 0.000 2.780 81 T HA 0.269 4.619 4.350 -0.000 0.000 0.294 81 T C 1.002 175.523 174.700 -0.299 0.000 0.949 81 T CA -0.362 61.581 62.100 -0.261 0.000 1.074 81 T CB 0.925 69.898 68.868 0.175 0.000 0.910 81 T HN 0.481 nan 8.240 nan 0.000 0.501 82 R N 2.298 122.586 120.500 -0.354 0.000 2.075 82 R HA 0.319 4.659 4.340 -0.000 0.000 0.220 82 R C 0.135 176.283 176.300 -0.253 0.000 1.118 82 R CA 0.666 56.582 56.100 -0.308 0.000 0.986 82 R CB 0.180 30.298 30.300 -0.303 0.000 0.884 82 R HN 0.437 nan 8.270 nan 0.000 0.439 83 L N -0.729 120.371 121.223 -0.205 0.000 2.388 83 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 83 L C -1.265 175.591 176.870 -0.022 0.000 0.998 83 L CA -1.097 53.700 54.840 -0.071 0.000 0.817 83 L CB 2.425 44.496 42.059 0.021 0.000 1.338 83 L HN -0.016 nan 8.230 nan 0.000 0.414 84 A N 3.098 125.969 122.820 0.085 0.000 2.626 84 A HA 0.695 5.015 4.320 -0.000 0.000 0.293 84 A C -1.249 176.400 177.584 0.108 0.000 1.111 84 A CA -0.350 51.726 52.037 0.065 0.000 0.874 84 A CB 0.401 19.491 19.000 0.150 0.000 1.451 84 A HN 0.625 nan 8.150 nan 0.000 0.396 85 F N -0.330 119.629 119.950 0.014 0.000 2.693 85 F HA 0.937 5.464 4.527 -0.000 0.000 0.309 85 F C -0.354 175.485 175.800 0.065 0.000 1.129 85 F CA -0.703 57.301 58.000 0.007 0.000 0.948 85 F CB 0.961 39.937 39.000 -0.040 0.000 1.315 85 F HN 0.955 nan 8.300 nan 0.000 0.447 86 A N 0.537 123.502 122.820 0.242 0.000 2.479 86 A HA 1.054 5.374 4.320 -0.000 0.000 0.296 86 A C -0.466 177.123 177.584 0.009 0.000 1.121 86 A CA -0.481 51.610 52.037 0.090 0.000 0.743 86 A CB 1.441 20.478 19.000 0.060 0.000 1.323 86 A HN 2.147 nan 8.150 nan 0.000 0.415 87 G N -1.043 107.513 108.800 -0.407 0.000 2.495 87 G HA2 0.575 4.535 3.960 -0.000 0.000 0.294 87 G HA3 0.575 4.535 3.960 -0.000 0.000 0.294 87 G C -2.024 172.412 174.900 -0.773 0.000 1.397 87 G CA -0.599 44.177 45.100 -0.540 0.000 0.790 87 G HN 0.881 nan 8.290 nan 0.000 0.486 88 L N -0.311 120.761 121.223 -0.253 0.000 2.388 88 L HA 0.645 4.985 4.340 -0.000 0.000 0.264 88 L C -0.581 176.464 176.870 0.291 0.000 0.998 88 L CA -0.906 53.944 54.840 0.017 0.000 0.817 88 L CB 2.743 44.863 42.059 0.101 0.000 1.338 88 L HN 0.454 nan 8.230 nan 0.000 0.414 89 K N 1.963 122.575 120.400 0.352 0.000 2.426 89 K HA 0.503 4.823 4.320 -0.000 0.000 0.254 89 K C -1.741 175.056 176.600 0.329 0.000 0.936 89 K CA -0.793 55.693 56.287 0.333 0.000 0.801 89 K CB 2.484 35.156 32.500 0.287 0.000 1.139 89 K HN 0.284 nan 8.250 nan 0.000 0.424 90 Y N 2.875 123.255 120.300 0.133 0.000 2.331 90 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 90 Y C 0.546 176.501 175.900 0.091 0.000 0.960 90 Y CA -0.714 57.452 58.100 0.111 0.000 1.130 90 Y CB 0.522 39.052 38.460 0.117 0.000 1.164 90 Y HN 0.984 nan 8.280 nan 0.000 0.458 91 A N 4.286 127.190 122.820 0.140 0.000 5.389 91 A HA -0.344 3.976 4.320 -0.000 0.000 0.356 91 A C 1.072 178.587 177.584 -0.114 0.000 1.646 91 A CA 2.227 54.191 52.037 -0.123 0.000 0.770 91 A CB -1.489 17.238 19.000 -0.455 0.000 1.478 91 A HN 0.757 nan 8.150 nan 0.000 0.424 92 D N -0.754 119.553 120.400 -0.155 0.000 2.368 92 D HA 0.309 4.948 4.640 -0.000 0.000 0.218 92 D C 1.441 177.694 176.300 -0.078 0.000 1.112 92 D CA 0.764 54.714 54.000 -0.083 0.000 0.834 92 D CB 0.144 40.932 40.800 -0.019 0.000 0.953 92 D HN 0.259 nan 8.370 nan 0.000 0.505 93 V N 0.223 120.078 119.914 -0.100 0.000 2.871 93 V HA 0.179 4.299 4.120 -0.000 0.000 0.256 93 V C 1.369 177.501 176.094 0.063 0.000 1.082 93 V CA 1.102 63.437 62.300 0.058 0.000 1.105 93 V CB -0.378 31.460 31.823 0.026 0.000 0.713 93 V HN 0.397 nan 8.190 nan 0.000 0.473 94 G N 0.129 108.914 108.800 -0.026 0.000 2.408 94 G HA2 0.110 4.070 3.960 -0.000 0.000 0.682 94 G HA3 0.110 4.070 3.960 -0.000 0.000 0.682 94 G C -0.444 174.465 174.900 0.016 0.000 1.303 94 G CA -0.301 44.706 45.100 -0.156 0.000 0.966 94 G HN 0.776 nan 8.290 nan 0.000 0.560 95 S N -1.205 114.436 115.700 -0.097 0.000 2.607 95 S HA 0.897 5.367 4.470 -0.000 0.000 0.303 95 S C -0.970 173.783 174.600 0.256 0.000 1.086 95 S CA -0.526 57.761 58.200 0.146 0.000 0.995 95 S CB 2.503 65.789 63.200 0.144 0.000 1.084 95 S HN 2.000 nan 8.310 nan 0.000 0.507 96 F N 1.318 121.397 119.950 0.215 0.000 2.581 96 F HA 0.640 5.167 4.527 -0.000 0.000 0.311 96 F C -2.040 173.882 175.800 0.203 0.000 1.113 96 F CA -0.500 57.639 58.000 0.232 0.000 0.935 96 F CB 1.677 40.833 39.000 0.261 0.000 1.232 96 F HN 0.950 nan 8.300 nan 0.000 0.445 97 D N 3.212 123.134 120.400 -0.797 0.000 2.602 97 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 97 D C -2.121 173.843 176.300 -0.560 0.000 1.209 97 D CA -0.572 53.147 54.000 -0.467 0.000 0.831 97 D CB 1.946 42.747 40.800 0.002 0.000 1.478 97 D HN 0.488 nan 8.370 nan 0.000 0.438 98 Y N 0.179 120.310 120.300 -0.281 0.000 2.457 98 Y HA 0.681 5.231 4.550 -0.000 0.000 0.343 98 Y C -0.066 175.868 175.900 0.057 0.000 0.994 98 Y CA 0.368 58.392 58.100 -0.127 0.000 1.031 98 Y CB 1.920 40.367 38.460 -0.022 0.000 1.246 98 Y HN 1.024 nan 8.280 nan 0.000 0.449 99 G N 4.199 112.537 108.800 -0.769 0.000 2.350 99 G HA2 0.090 4.049 3.960 -0.000 0.000 0.276 99 G HA3 0.090 4.049 3.960 -0.000 0.000 0.276 99 G C -1.859 172.855 174.900 -0.310 0.000 1.313 99 G CA -1.278 43.573 45.100 -0.415 0.000 0.903 99 G HN 0.735 nan 8.290 nan 0.000 0.490 100 R N 0.866 121.299 120.500 -0.112 0.000 2.267 100 R HA 0.526 4.865 4.340 -0.000 0.000 0.319 100 R C -0.444 175.814 176.300 -0.070 0.000 1.067 100 R CA -0.167 55.861 56.100 -0.121 0.000 0.936 100 R CB 0.224 30.469 30.300 -0.092 0.000 1.006 100 R HN 0.602 nan 8.270 nan 0.000 0.452 101 N N 2.503 121.078 118.700 -0.208 0.000 3.344 101 N HA 0.178 4.918 4.740 -0.000 0.000 0.296 101 N C -1.793 173.519 175.510 -0.330 0.000 1.571 101 N CA -0.673 52.213 53.050 -0.273 0.000 0.844 101 N CB 0.600 38.817 38.487 -0.451 0.000 1.718 101 N HN 0.304 nan 8.380 nan 0.000 0.589 102 Y N 0.653 120.824 120.300 -0.214 0.000 2.377 102 Y HA 0.386 4.936 4.550 0.000 0.000 0.330 102 Y C 1.541 177.399 175.900 -0.070 0.000 1.108 102 Y CA 0.237 58.227 58.100 -0.183 0.000 1.308 102 Y CB 0.514 38.823 38.460 -0.251 0.000 1.216 102 Y HN 0.467 nan 8.280 nan 0.000 0.518 103 G N 1.487 110.383 108.800 0.160 0.000 2.554 103 G HA2 0.238 4.198 3.960 -0.000 0.000 0.238 103 G HA3 0.238 4.198 3.960 -0.000 0.000 0.238 103 G C 0.965 176.030 174.900 0.276 0.000 1.259 103 G CA -0.184 45.058 45.100 0.236 0.000 0.843 103 G HN 0.773 nan 8.290 nan 0.000 0.582 104 V N 0.901 120.966 119.914 0.253 0.000 2.594 104 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 104 V C 2.574 178.742 176.094 0.124 0.000 1.069 104 V CA 1.492 63.879 62.300 0.145 0.000 1.082 104 V CB -0.883 30.977 31.823 0.062 0.000 0.680 104 V HN 0.402 nan 8.190 nan 0.000 0.469 105 V N -0.448 119.558 119.914 0.153 0.000 2.913 105 V HA -0.175 3.944 4.120 -0.000 0.000 0.260 105 V C 2.255 178.400 176.094 0.085 0.000 1.098 105 V CA 1.912 64.271 62.300 0.097 0.000 1.121 105 V CB -1.044 30.845 31.823 0.110 0.000 0.714 105 V HN 0.723 nan 8.190 nan 0.000 0.487 106 Y N 1.020 121.353 120.300 0.056 0.000 2.583 106 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 106 Y C 1.915 177.786 175.900 -0.049 0.000 1.157 106 Y CA 0.660 58.769 58.100 0.015 0.000 1.315 106 Y CB -0.200 38.309 38.460 0.082 0.000 1.021 106 Y HN 0.330 nan 8.280 nan 0.000 0.536 107 D N -0.137 120.290 120.400 0.045 0.000 2.264 107 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 107 D C 2.002 178.193 176.300 -0.181 0.000 0.966 107 D CA 1.219 55.208 54.000 -0.019 0.000 0.864 107 D CB -0.026 40.776 40.800 0.004 0.000 0.933 107 D HN 0.498 nan 8.370 nan 0.000 0.499 108 A N -0.003 122.683 122.820 -0.223 0.000 1.909 108 A HA 0.101 4.421 4.320 -0.000 0.000 0.210 108 A C 2.143 179.488 177.584 -0.397 0.000 1.273 108 A CA 0.033 51.847 52.037 -0.372 0.000 0.654 108 A CB -0.616 18.255 19.000 -0.217 0.000 0.945 108 A HN 0.135 nan 8.150 nan 0.000 0.471 109 L N 0.379 121.384 121.223 -0.363 0.000 2.349 109 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 109 L C 2.581 179.140 176.870 -0.518 0.000 1.130 109 L CA 0.754 55.356 54.840 -0.397 0.000 0.791 109 L CB -0.760 41.074 42.059 -0.375 0.000 0.918 109 L HN 0.519 nan 8.230 nan 0.000 0.444 110 G N -0.808 107.564 108.800 -0.714 0.000 2.450 110 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 110 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 110 G C 1.261 176.152 174.900 -0.015 0.000 1.130 110 G CA 0.420 45.219 45.100 -0.501 0.000 0.760 110 G HN 0.233 nan 8.290 nan 0.000 0.557 111 Y N 1.760 121.979 120.300 -0.135 0.000 2.139 111 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 111 Y C 3.166 179.129 175.900 0.106 0.000 1.179 111 Y CA 1.534 59.648 58.100 0.024 0.000 1.161 111 Y CB -0.874 37.590 38.460 0.007 0.000 0.970 111 Y HN 0.368 nan 8.280 nan 0.000 0.511 112 T N -3.979 110.679 114.554 0.173 0.000 3.092 112 T HA 0.319 4.669 4.350 -0.000 0.000 0.258 112 T C 1.309 176.032 174.700 0.039 0.000 1.031 112 T CA 0.310 62.482 62.100 0.120 0.000 0.925 112 T CB -0.155 68.763 68.868 0.083 0.000 1.036 112 T HN 0.237 nan 8.240 nan 0.000 0.544 113 G N 1.643 110.437 108.800 -0.010 0.000 3.458 113 G HA2 0.442 4.402 3.960 -0.000 0.000 0.256 113 G HA3 0.442 4.402 3.960 -0.000 0.000 0.256 113 G C 0.557 175.438 174.900 -0.032 0.000 0.938 113 G CA -0.485 44.610 45.100 -0.008 0.000 1.890 113 G HN 0.352 nan 8.290 nan 0.000 0.639 114 M N 0.784 120.355 119.600 -0.048 0.000 2.347 114 M HA 0.280 4.759 4.480 -0.000 0.000 0.324 114 M C 0.557 176.806 176.300 -0.085 0.000 1.028 114 M CA -0.018 55.208 55.300 -0.123 0.000 0.988 114 M CB 0.102 32.545 32.600 -0.262 0.000 1.528 114 M HN 0.166 nan 8.290 nan 0.000 0.550 115 L N 1.206 122.412 121.223 -0.028 0.000 2.467 115 L HA 0.090 4.430 4.340 -0.000 0.000 0.270 115 L C -0.968 175.831 176.870 -0.119 0.000 1.205 115 L CA -1.188 53.641 54.840 -0.018 0.000 0.828 115 L CB -0.249 41.852 42.059 0.069 0.000 1.101 115 L HN -0.063 nan 8.230 nan 0.000 0.479 116 P HA -0.207 nan 4.420 nan 0.000 0.215 116 P C 0.969 177.858 177.300 -0.685 0.000 1.157 116 P CA 1.280 64.115 63.100 -0.441 0.000 0.874 116 P CB 0.381 31.893 31.700 -0.313 0.000 0.790 117 E N -3.229 116.699 120.200 -0.453 0.000 2.441 117 E HA 0.152 4.502 4.350 -0.000 0.000 0.207 117 E C 0.675 176.964 176.600 -0.519 0.000 0.803 117 E CA 0.189 56.295 56.400 -0.489 0.000 1.240 117 E CB -0.174 29.253 29.700 -0.454 0.000 1.233 117 E HN -0.033 nan 8.360 nan 0.000 0.590 118 F N 0.440 120.402 119.950 0.018 0.000 2.616 118 F HA 0.712 5.239 4.527 -0.000 0.000 0.278 118 F C 1.442 177.270 175.800 0.047 0.000 1.125 118 F CA 0.164 58.191 58.000 0.045 0.000 1.056 118 F CB -0.373 38.628 39.000 0.002 0.000 1.992 118 F HN 0.114 nan 8.300 nan 0.000 0.571 119 G N -0.942 108.061 108.800 0.338 0.000 2.760 119 G HA2 0.350 4.310 3.960 -0.000 0.000 0.246 119 G HA3 0.350 4.310 3.960 -0.000 0.000 0.246 119 G C 0.461 175.453 174.900 0.154 0.000 1.359 119 G CA -0.197 45.047 45.100 0.240 0.000 0.861 119 G HN 1.880 nan 8.290 nan 0.000 0.541 120 G N -1.043 107.804 108.800 0.078 0.000 2.341 120 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.292 120 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.292 120 G C 0.642 175.522 174.900 -0.034 0.000 1.021 120 G CA 1.410 46.521 45.100 0.018 0.000 0.905 120 G HN 1.359 nan 8.290 nan 0.000 0.508 121 D N -0.554 119.831 120.400 -0.026 0.000 2.218 121 D HA -0.012 4.627 4.640 -0.000 0.000 0.204 121 D C 2.619 178.672 176.300 -0.411 0.000 0.976 121 D CA 1.835 55.769 54.000 -0.111 0.000 0.853 121 D CB 0.013 40.839 40.800 0.044 0.000 0.939 121 D HN 0.611 nan 8.370 nan 0.000 0.481 122 T N -2.376 111.988 114.554 -0.317 0.000 3.100 122 T HA 0.256 4.606 4.350 -0.000 0.000 0.253 122 T C 1.227 175.705 174.700 -0.370 0.000 1.118 122 T CA -0.012 61.872 62.100 -0.360 0.000 1.058 122 T CB 0.157 68.949 68.868 -0.127 0.000 0.953 122 T HN 0.059 nan 8.240 nan 0.000 0.515 123 A N 1.375 124.029 122.820 -0.277 0.000 3.118 123 A HA 0.519 4.839 4.320 -0.000 0.000 0.256 123 A C -0.522 177.031 177.584 -0.052 0.000 1.667 123 A CA -0.849 51.178 52.037 -0.016 0.000 1.338 123 A CB -1.217 17.916 19.000 0.221 0.000 1.127 123 A HN 0.556 nan 8.150 nan 0.000 0.634 124 Y N 0.431 120.785 120.300 0.091 0.000 2.480 124 Y HA 0.195 4.744 4.550 -0.000 0.000 0.338 124 Y C 1.286 177.195 175.900 0.016 0.000 1.220 124 Y CA 0.404 58.530 58.100 0.043 0.000 1.430 124 Y CB 0.552 39.034 38.460 0.037 0.000 1.311 124 Y HN 0.415 nan 8.280 nan 0.000 0.575 125 S N 1.821 117.598 115.700 0.128 0.000 2.592 125 S HA 0.022 4.492 4.470 -0.000 0.000 0.271 125 S C -0.188 174.403 174.600 -0.014 0.000 1.326 125 S CA -0.719 57.481 58.200 -0.000 0.000 1.024 125 S CB 0.194 63.358 63.200 -0.060 0.000 0.921 125 S HN 0.760 nan 8.310 nan 0.000 0.527 126 D N 1.114 121.460 120.400 -0.091 0.000 2.706 126 D HA -0.188 4.451 4.640 -0.000 0.000 0.230 126 D C -0.512 175.707 176.300 -0.134 0.000 1.184 126 D CA 0.969 54.886 54.000 -0.138 0.000 0.628 126 D CB -0.873 39.848 40.800 -0.131 0.000 1.019 126 D HN 0.615 nan 8.370 nan 0.000 0.415 127 D N -0.964 119.394 120.400 -0.070 0.000 2.513 127 D HA 0.313 4.952 4.640 -0.000 0.000 0.295 127 D C 0.670 177.027 176.300 0.094 0.000 1.202 127 D CA -0.573 53.446 54.000 0.031 0.000 0.849 127 D CB 0.034 40.951 40.800 0.195 0.000 1.116 127 D HN -0.010 nan 8.370 nan 0.000 0.502 128 F N -0.114 119.759 119.950 -0.128 0.000 2.426 128 F HA -0.413 4.114 4.527 -0.000 0.000 0.283 128 F C 1.080 176.656 175.800 -0.373 0.000 1.467 128 F CA 1.426 59.229 58.000 -0.329 0.000 1.793 128 F CB -1.147 37.729 39.000 -0.207 0.000 1.994 128 F HN 0.211 nan 8.300 nan 0.000 0.187 129 F N 0.109 120.194 119.950 0.225 0.000 2.727 129 F HA 0.245 4.772 4.527 -0.000 0.000 0.302 129 F C 1.646 177.530 175.800 0.139 0.000 1.097 129 F CA 0.492 58.566 58.000 0.124 0.000 1.330 129 F CB -0.227 38.814 39.000 0.070 0.000 1.084 129 F HN 0.187 nan 8.300 nan 0.000 0.578 130 V N -2.680 117.418 119.914 0.307 0.000 2.951 130 V HA 0.428 4.548 4.120 -0.000 0.000 0.255 130 V C 1.098 177.394 176.094 0.337 0.000 1.088 130 V CA 1.122 63.595 62.300 0.288 0.000 1.109 130 V CB -0.838 31.132 31.823 0.245 0.000 0.724 130 V HN 0.157 nan 8.190 nan 0.000 0.471 131 G N -0.279 108.656 108.800 0.224 0.000 3.247 131 G HA2 0.515 4.474 3.960 -0.000 0.000 0.226 131 G HA3 0.515 4.474 3.960 -0.000 0.000 0.226 131 G C -0.864 173.986 174.900 -0.083 0.000 1.220 131 G CA -1.339 43.846 45.100 0.141 0.000 0.875 131 G HN 0.251 nan 8.290 nan 0.000 0.606 132 R N -0.357 119.939 120.500 -0.340 0.000 2.389 132 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 132 R C -0.486 175.643 176.300 -0.285 0.000 1.075 132 R CA -0.100 55.690 56.100 -0.516 0.000 1.005 132 R CB 1.186 31.091 30.300 -0.658 0.000 0.987 132 R HN 0.413 nan 8.270 nan 0.000 0.452 133 V N -0.751 119.008 119.914 -0.259 0.000 3.078 133 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 133 V C 0.219 176.189 176.094 -0.206 0.000 1.138 133 V CA -1.263 60.907 62.300 -0.217 0.000 1.007 133 V CB 1.920 33.611 31.823 -0.221 0.000 1.045 133 V HN 0.821 nan 8.190 nan 0.000 0.432 134 G N -0.337 108.354 108.800 -0.183 0.000 2.425 134 G HA2 0.594 4.554 3.960 -0.000 0.000 0.302 134 G HA3 0.594 4.554 3.960 -0.000 0.000 0.302 134 G C 0.816 175.618 174.900 -0.163 0.000 1.159 134 G CA -0.175 44.826 45.100 -0.165 0.000 0.865 134 G HN 2.392 nan 8.290 nan 0.000 0.515 135 G N -1.244 107.423 108.800 -0.222 0.000 2.246 135 G HA2 0.071 4.030 3.960 -0.000 0.000 0.273 135 G HA3 0.071 4.030 3.960 -0.000 0.000 0.273 135 G C 0.173 175.024 174.900 -0.081 0.000 1.055 135 G CA 0.394 45.392 45.100 -0.169 0.000 0.851 135 G HN 1.910 nan 8.290 nan 0.000 0.500 136 V N -2.556 117.224 119.914 -0.224 0.000 2.398 136 V HA 0.920 5.040 4.120 -0.000 0.000 0.286 136 V C 0.420 176.519 176.094 0.008 0.000 1.026 136 V CA -0.662 61.615 62.300 -0.039 0.000 0.868 136 V CB 1.666 33.452 31.823 -0.061 0.000 0.982 136 V HN 1.657 nan 8.190 nan 0.000 0.443 137 A N 3.665 126.664 122.820 0.298 0.000 2.260 137 A HA 0.790 5.110 4.320 -0.000 0.000 0.314 137 A C 0.256 177.994 177.584 0.258 0.000 1.257 137 A CA -0.400 51.848 52.037 0.351 0.000 0.871 137 A CB 0.654 20.041 19.000 0.645 0.000 1.166 137 A HN 0.958 nan 8.150 nan 0.000 0.522 138 T N 2.365 116.921 114.554 0.003 0.000 2.812 138 T HA 0.455 4.804 4.350 -0.000 0.000 0.282 138 T C -1.210 173.594 174.700 0.173 0.000 0.990 138 T CA -0.086 62.062 62.100 0.079 0.000 0.960 138 T CB 0.743 69.577 68.868 -0.056 0.000 0.948 138 T HN 0.512 nan 8.240 nan 0.000 0.438 139 Y N 3.360 123.782 120.300 0.203 0.000 2.335 139 Y HA 0.655 5.205 4.550 -0.000 0.000 0.338 139 Y C -0.239 175.671 175.900 0.017 0.000 0.977 139 Y CA -1.121 57.110 58.100 0.218 0.000 1.114 139 Y CB 0.876 39.511 38.460 0.291 0.000 1.182 139 Y HN 0.522 nan 8.280 nan 0.000 0.463 140 R N 4.735 124.734 120.500 -0.834 0.000 2.621 140 R HA 0.362 4.702 4.340 -0.000 0.000 0.292 140 R C -1.348 174.304 176.300 -1.080 0.000 0.969 140 R CA -1.055 54.584 56.100 -0.768 0.000 0.887 140 R CB 1.820 31.895 30.300 -0.374 0.000 1.180 140 R HN 0.698 nan 8.270 nan 0.000 0.450 141 N N 0.788 118.863 118.700 -1.041 0.000 2.284 141 N HA 0.295 5.034 4.740 -0.000 0.000 0.300 141 N C -1.469 173.729 175.510 -0.520 0.000 1.047 141 N CA -0.258 52.232 53.050 -0.934 0.000 0.821 141 N CB 2.121 39.799 38.487 -1.348 0.000 1.337 141 N HN 0.430 nan 8.380 nan 0.000 0.482 142 S N 2.124 117.615 115.700 -0.348 0.000 2.472 142 S HA 0.363 4.833 4.470 -0.000 0.000 0.303 142 S C -0.079 174.482 174.600 -0.065 0.000 1.099 142 S CA -0.585 57.523 58.200 -0.153 0.000 1.077 142 S CB 0.797 63.926 63.200 -0.118 0.000 1.031 142 S HN 0.712 nan 8.310 nan 0.000 0.487 143 N N 1.291 120.026 118.700 0.059 0.000 2.754 143 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 143 N C -0.234 175.419 175.510 0.239 0.000 1.093 143 N CA 0.536 53.675 53.050 0.149 0.000 0.699 143 N CB -1.750 36.796 38.487 0.098 0.000 1.016 143 N HN 0.821 nan 8.380 nan 0.000 0.552 144 F N 0.216 120.229 119.950 0.103 0.000 2.489 144 F HA -0.332 4.195 4.527 0.000 0.000 0.203 144 F C 0.207 176.180 175.800 0.288 0.000 1.030 144 F CA 1.047 59.175 58.000 0.214 0.000 0.877 144 F CB -1.532 37.636 39.000 0.281 0.000 0.855 144 F HN 0.261 nan 8.300 nan 0.000 0.832 145 F N 0.788 120.664 119.950 -0.125 0.000 3.069 145 F HA -0.257 4.269 4.527 -0.001 0.000 0.285 145 F C 1.612 177.410 175.800 -0.003 0.000 0.827 145 F CA 1.497 59.431 58.000 -0.109 0.000 1.108 145 F CB -1.538 37.337 39.000 -0.207 0.000 1.252 145 F HN 1.107 nan 8.300 nan 0.000 0.483 146 G N -0.623 108.260 108.800 0.138 0.000 2.159 146 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.256 146 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.256 146 G C 0.768 175.778 174.900 0.182 0.000 0.977 146 G CA 0.308 45.486 45.100 0.131 0.000 0.652 146 G HN 0.537 nan 8.290 nan 0.000 0.531 147 L N -0.706 120.686 121.223 0.282 0.000 2.416 147 L HA 0.328 4.668 4.340 -0.000 0.000 0.216 147 L C 0.620 177.644 176.870 0.257 0.000 1.098 147 L CA 0.463 55.472 54.840 0.282 0.000 0.840 147 L CB 0.539 42.831 42.059 0.388 0.000 0.981 147 L HN 0.122 nan 8.230 nan 0.000 0.462 148 V N 0.188 120.282 119.914 0.301 0.000 2.385 148 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 148 V C -0.854 175.386 176.094 0.243 0.000 1.012 148 V CA -0.971 61.470 62.300 0.235 0.000 0.832 148 V CB 1.325 33.262 31.823 0.190 0.000 1.028 148 V HN 0.021 nan 8.190 nan 0.000 0.436 149 D N 3.673 124.193 120.400 0.202 0.000 2.531 149 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 149 D C 1.325 177.766 176.300 0.235 0.000 1.144 149 D CA 2.096 56.205 54.000 0.182 0.000 0.869 149 D CB 1.303 42.192 40.800 0.148 0.000 1.160 149 D HN 0.964 nan 8.370 nan 0.000 0.484 150 G N 1.803 110.709 108.800 0.177 0.000 2.195 150 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 150 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 150 G C 0.163 175.257 174.900 0.323 0.000 0.984 150 G CA 0.135 45.314 45.100 0.132 0.000 0.633 150 G HN 0.495 nan 8.290 nan 0.000 0.525 151 L N 2.236 123.708 121.223 0.414 0.000 2.265 151 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 151 L C -0.523 176.546 176.870 0.332 0.000 1.033 151 L CA -1.109 53.987 54.840 0.427 0.000 0.814 151 L CB 0.695 42.949 42.059 0.326 0.000 1.203 151 L HN 0.223 nan 8.230 nan 0.000 0.423 152 N N 5.145 124.020 118.700 0.291 0.000 2.265 152 N HA 0.634 5.374 4.740 -0.000 0.000 0.300 152 N C -1.179 174.518 175.510 0.311 0.000 1.148 152 N CA -0.241 52.932 53.050 0.205 0.000 0.772 152 N CB 2.330 40.863 38.487 0.076 0.000 1.434 152 N HN 0.508 nan 8.380 nan 0.000 0.481 153 F N -1.361 118.616 119.950 0.046 0.000 2.685 153 F HA 0.923 5.450 4.527 -0.000 0.000 0.315 153 F C -1.579 174.229 175.800 0.013 0.000 1.126 153 F CA -1.147 56.888 58.000 0.060 0.000 0.950 153 F CB 1.285 40.359 39.000 0.123 0.000 1.360 153 F HN 0.559 nan 8.300 nan 0.000 0.469 154 A N 1.105 124.047 122.820 0.205 0.000 2.589 154 A HA 0.741 5.061 4.320 -0.000 0.000 0.296 154 A C -2.209 175.512 177.584 0.227 0.000 1.062 154 A CA -0.498 51.579 52.037 0.067 0.000 0.686 154 A CB 1.564 20.560 19.000 -0.006 0.000 1.282 154 A HN 1.863 nan 8.150 nan 0.000 0.404 155 V N 1.250 121.305 119.914 0.234 0.000 2.789 155 V HA 0.850 4.969 4.120 -0.000 0.000 0.311 155 V C -0.885 175.235 176.094 0.045 0.000 1.073 155 V CA -0.278 62.104 62.300 0.136 0.000 0.921 155 V CB 1.785 33.736 31.823 0.213 0.000 1.009 155 V HN 1.134 nan 8.190 nan 0.000 0.426 156 Q N 4.243 123.954 119.800 -0.149 0.000 2.289 156 Q HA 0.490 4.830 4.340 -0.000 0.000 0.270 156 Q C -2.350 173.539 176.000 -0.186 0.000 1.038 156 Q CA -0.644 55.133 55.803 -0.044 0.000 0.812 156 Q CB 2.357 31.156 28.738 0.102 0.000 1.300 156 Q HN 0.805 nan 8.270 nan 0.000 0.427 157 Y N 2.649 123.118 120.300 0.280 0.000 2.331 157 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 157 Y C -0.443 175.607 175.900 0.251 0.000 0.976 157 Y CA -0.822 57.441 58.100 0.271 0.000 1.137 157 Y CB 1.427 40.032 38.460 0.241 0.000 1.172 157 Y HN 0.525 nan 8.280 nan 0.000 0.478 158 L N 3.876 125.303 121.223 0.340 0.000 2.287 158 L HA 0.777 5.117 4.340 -0.000 0.000 0.287 158 L C 0.251 177.215 176.870 0.158 0.000 1.022 158 L CA -0.169 54.767 54.840 0.160 0.000 0.814 158 L CB 0.823 42.840 42.059 -0.070 0.000 1.217 158 L HN 0.697 nan 8.230 nan 0.000 0.420 159 G N 3.746 112.630 108.800 0.140 0.000 2.420 159 G HA2 0.224 4.184 3.960 -0.000 0.000 0.284 159 G HA3 0.224 4.184 3.960 -0.000 0.000 0.284 159 G C -0.684 174.247 174.900 0.052 0.000 1.177 159 G CA -0.725 44.450 45.100 0.125 0.000 0.841 159 G HN 0.859 nan 8.290 nan 0.000 0.527 160 K N 1.028 121.458 120.400 0.050 0.000 2.527 160 K HA -0.001 4.319 4.320 -0.000 0.000 0.278 160 K C -0.690 175.904 176.600 -0.010 0.000 0.981 160 K CA 0.196 56.491 56.287 0.014 0.000 1.009 160 K CB 0.201 32.718 32.500 0.028 0.000 0.895 160 K HN 0.414 nan 8.250 nan 0.000 0.493 161 N N 3.918 122.587 118.700 -0.051 0.000 2.609 161 N HA 0.103 4.843 4.740 -0.000 0.000 0.268 161 N C -1.629 173.845 175.510 -0.060 0.000 1.106 161 N CA -0.429 52.585 53.050 -0.060 0.000 0.823 161 N CB 1.632 40.056 38.487 -0.106 0.000 1.263 161 N HN 0.561 nan 8.380 nan 0.000 0.533 162 E N 2.139 122.320 120.200 -0.032 0.000 1.963 162 E HA 0.214 4.564 4.350 -0.000 0.000 0.274 162 E C 0.081 176.667 176.600 -0.025 0.000 1.061 162 E CA -0.214 56.171 56.400 -0.025 0.000 0.847 162 E CB 1.353 31.048 29.700 -0.009 0.000 1.083 162 E HN 0.208 nan 8.360 nan 0.000 0.402 163 R N 1.451 121.931 120.500 -0.034 0.000 2.549 163 R HA 0.181 4.521 4.340 -0.000 0.000 0.259 163 R C 0.480 176.769 176.300 -0.018 0.000 1.095 163 R CA -0.784 55.298 56.100 -0.030 0.000 1.148 163 R CB 0.657 30.929 30.300 -0.046 0.000 1.181 163 R HN 0.372 nan 8.270 nan 0.000 0.571 164 D N 0.157 120.547 120.400 -0.016 0.000 2.348 164 D HA -0.045 4.594 4.640 -0.000 0.000 0.216 164 D C 0.078 176.373 176.300 -0.008 0.000 0.970 164 D CA 1.337 55.331 54.000 -0.010 0.000 0.889 164 D CB 0.234 41.027 40.800 -0.011 0.000 0.912 164 D HN 0.270 nan 8.370 nan 0.000 0.524 165 T N -0.506 114.040 114.554 -0.012 0.000 2.829 165 T HA 0.456 4.806 4.350 -0.000 0.000 0.280 165 T C 0.969 175.679 174.700 0.016 0.000 0.999 165 T CA -0.517 61.579 62.100 -0.007 0.000 0.983 165 T CB 2.184 71.038 68.868 -0.024 0.000 0.968 165 T HN -0.094 nan 8.240 nan 0.000 0.446 166 A N 3.354 126.203 122.820 0.048 0.000 1.972 166 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 166 A C 2.140 179.854 177.584 0.215 0.000 1.169 166 A CA 1.640 53.757 52.037 0.133 0.000 0.635 166 A CB -0.391 18.722 19.000 0.189 0.000 0.810 166 A HN 0.750 nan 8.150 nan 0.000 0.446 167 R N -0.196 120.352 120.500 0.080 0.000 2.096 167 R HA -0.041 4.298 4.340 -0.000 0.000 0.235 167 R C 1.453 177.769 176.300 0.027 0.000 1.127 167 R CA 1.408 57.526 56.100 0.029 0.000 0.968 167 R CB -0.150 30.083 30.300 -0.111 0.000 0.861 167 R HN 0.290 nan 8.270 nan 0.000 0.440 168 R N 0.288 120.774 120.500 -0.024 0.000 2.388 168 R HA 0.288 4.628 4.340 -0.000 0.000 0.247 168 R C -0.191 176.039 176.300 -0.117 0.000 0.931 168 R CA 0.055 56.109 56.100 -0.077 0.000 1.082 168 R CB 0.518 30.775 30.300 -0.072 0.000 1.135 168 R HN 0.097 nan 8.270 nan 0.000 0.525 169 S N 1.752 117.388 115.700 -0.108 0.000 2.718 169 S HA 0.506 4.976 4.470 -0.000 0.000 0.300 169 S C 0.025 174.422 174.600 -0.339 0.000 1.117 169 S CA -0.762 57.344 58.200 -0.156 0.000 1.002 169 S CB 1.832 64.991 63.200 -0.068 0.000 1.092 169 S HN 0.422 nan 8.310 nan 0.000 0.542 170 N N -0.659 117.865 118.700 -0.292 0.000 2.935 170 N HA 0.305 5.045 4.740 -0.000 0.000 0.248 170 N C -0.693 174.757 175.510 -0.100 0.000 1.276 170 N CA -0.864 51.961 53.050 -0.375 0.000 0.906 170 N CB 0.965 39.040 38.487 -0.687 0.000 1.564 170 N HN 0.655 nan 8.380 nan 0.000 0.500 171 G N -0.186 108.645 108.800 0.053 0.000 2.568 171 G HA2 0.341 4.301 3.960 -0.000 0.000 0.293 171 G HA3 0.341 4.301 3.960 -0.000 0.000 0.293 171 G C -0.631 174.321 174.900 0.087 0.000 1.347 171 G CA -0.448 44.694 45.100 0.070 0.000 1.039 171 G HN 0.636 nan 8.290 nan 0.000 0.523 172 D N -0.388 120.072 120.400 0.099 0.000 2.372 172 D HA 0.498 5.138 4.640 -0.000 0.000 0.243 172 D C 0.468 176.878 176.300 0.183 0.000 1.121 172 D CA 0.747 54.826 54.000 0.131 0.000 0.898 172 D CB 1.536 42.414 40.800 0.130 0.000 1.202 172 D HN 0.621 nan 8.370 nan 0.000 0.428 173 G N -0.694 108.254 108.800 0.248 0.000 2.559 173 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 173 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 173 G C -1.585 173.574 174.900 0.432 0.000 1.424 173 G CA -0.481 44.830 45.100 0.352 0.000 0.786 173 G HN 0.342 nan 8.290 nan 0.000 0.485 174 V N -0.710 119.396 119.914 0.320 0.000 2.962 174 V HA 0.977 5.097 4.120 -0.000 0.000 0.313 174 V C 0.538 176.467 176.094 -0.275 0.000 1.099 174 V CA 0.134 62.468 62.300 0.057 0.000 0.971 174 V CB 1.970 33.794 31.823 0.001 0.000 1.028 174 V HN 1.502 nan 8.190 nan 0.000 0.430 175 G N 0.527 109.085 108.800 -0.404 0.000 2.690 175 G HA2 0.823 4.783 3.960 -0.000 0.000 0.291 175 G HA3 0.823 4.783 3.960 -0.000 0.000 0.291 175 G C -0.771 173.979 174.900 -0.250 0.000 1.403 175 G CA -0.157 44.573 45.100 -0.617 0.000 0.864 175 G HN 1.171 nan 8.290 nan 0.000 0.480 176 G N -1.077 107.641 108.800 -0.136 0.000 2.684 176 G HA2 0.848 4.808 3.960 -0.000 0.000 0.290 176 G HA3 0.848 4.808 3.960 -0.000 0.000 0.290 176 G C -0.805 174.130 174.900 0.058 0.000 1.425 176 G CA 0.257 45.366 45.100 0.016 0.000 0.822 176 G HN 1.772 nan 8.290 nan 0.000 0.482 177 S N -1.131 114.638 115.700 0.115 0.000 2.537 177 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 177 S C -1.316 173.382 174.600 0.163 0.000 1.148 177 S CA -0.774 57.491 58.200 0.109 0.000 0.868 177 S CB 1.625 64.870 63.200 0.074 0.000 1.115 177 S HN 0.775 nan 8.310 nan 0.000 0.461 178 I N 2.291 122.943 120.570 0.136 0.000 2.569 178 I HA 0.656 4.826 4.170 -0.000 0.000 0.290 178 I C -0.333 175.872 176.117 0.145 0.000 1.088 178 I CA -0.502 60.899 61.300 0.169 0.000 1.047 178 I CB 2.406 40.475 38.000 0.116 0.000 1.237 178 I HN 0.960 nan 8.210 nan 0.000 0.421 179 S N 4.943 120.754 115.700 0.185 0.000 2.627 179 S HA 0.743 5.213 4.470 -0.000 0.000 0.283 179 S C -1.591 173.190 174.600 0.302 0.000 1.127 179 S CA -0.679 57.638 58.200 0.195 0.000 0.863 179 S CB 2.599 65.889 63.200 0.150 0.000 1.121 179 S HN 0.559 nan 8.310 nan 0.000 0.479 180 Y N 0.293 120.673 120.300 0.133 0.000 2.441 180 Y HA 0.551 5.100 4.550 -0.001 0.000 0.334 180 Y C -1.504 174.497 175.900 0.169 0.000 1.061 180 Y CA -0.662 57.520 58.100 0.136 0.000 1.032 180 Y CB 1.828 40.354 38.460 0.110 0.000 1.266 180 Y HN 0.909 nan 8.280 nan 0.000 0.441 181 E N 5.831 125.776 120.200 -0.425 0.000 2.216 181 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 181 E C -2.133 174.227 176.600 -0.399 0.000 0.880 181 E CA -0.872 55.347 56.400 -0.302 0.000 0.765 181 E CB 2.198 31.837 29.700 -0.103 0.000 1.174 181 E HN 0.522 nan 8.360 nan 0.000 0.417 182 Y N 3.057 123.142 120.300 -0.358 0.000 2.447 182 Y HA 0.121 4.671 4.550 -0.001 0.000 0.325 182 Y C -0.199 175.743 175.900 0.070 0.000 0.976 182 Y CA -1.013 56.974 58.100 -0.188 0.000 1.280 182 Y CB 0.596 38.967 38.460 -0.149 0.000 1.104 182 Y HN 0.699 nan 8.280 nan 0.000 0.486 183 E N 4.880 124.749 120.200 -0.552 0.000 2.369 183 E HA -0.253 4.096 4.350 -0.000 0.000 0.165 183 E C 0.996 177.502 176.600 -0.158 0.000 1.622 183 E CA 1.168 57.301 56.400 -0.446 0.000 0.660 183 E CB -1.093 28.135 29.700 -0.787 0.000 1.085 183 E HN 1.350 nan 8.360 nan 0.000 0.346 184 G N 1.483 110.132 108.800 -0.252 0.000 2.304 184 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 184 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 184 G C 0.066 174.642 174.900 -0.540 0.000 1.014 184 G CA 0.355 45.167 45.100 -0.479 0.000 0.619 184 G HN 0.407 nan 8.290 nan 0.000 0.525 185 F N 1.180 121.094 119.950 -0.060 0.000 2.397 185 F HA 0.657 5.184 4.527 -0.000 0.000 0.331 185 F C 0.896 176.679 175.800 -0.029 0.000 1.090 185 F CA 0.108 58.123 58.000 0.024 0.000 1.065 185 F CB 2.165 41.240 39.000 0.124 0.000 1.184 185 F HN 0.341 nan 8.300 nan 0.000 0.499 186 G N 2.594 111.510 108.800 0.192 0.000 2.753 186 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 186 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 186 G C -2.152 172.949 174.900 0.334 0.000 1.430 186 G CA -0.520 44.692 45.100 0.186 0.000 1.040 186 G HN 0.710 nan 8.290 nan 0.000 0.530 187 I N 1.583 122.355 120.570 0.337 0.000 2.686 187 I HA 0.758 4.928 4.170 -0.000 0.000 0.295 187 I C -1.008 175.240 176.117 0.217 0.000 1.114 187 I CA -0.999 60.482 61.300 0.303 0.000 1.038 187 I CB 2.316 40.467 38.000 0.252 0.000 1.238 187 I HN 0.379 nan 8.210 nan 0.000 0.420 188 V N 4.264 124.229 119.914 0.084 0.000 3.078 188 V HA 0.898 5.018 4.120 -0.000 0.000 0.311 188 V C -0.154 175.950 176.094 0.015 0.000 1.138 188 V CA -0.614 61.682 62.300 -0.007 0.000 1.007 188 V CB 1.692 33.371 31.823 -0.240 0.000 1.045 188 V HN 0.889 nan 8.190 nan 0.000 0.432 189 G N 0.455 109.281 108.800 0.043 0.000 2.719 189 G HA2 0.870 4.830 3.960 -0.000 0.000 0.298 189 G HA3 0.870 4.830 3.960 -0.000 0.000 0.298 189 G C -1.090 173.865 174.900 0.092 0.000 1.433 189 G CA -0.126 45.025 45.100 0.085 0.000 1.034 189 G HN 1.323 nan 8.290 nan 0.000 0.517 190 A N 1.184 124.091 122.820 0.144 0.000 2.515 190 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 190 A C -1.956 175.775 177.584 0.244 0.000 1.059 190 A CA -0.757 51.360 52.037 0.134 0.000 0.698 190 A CB 1.984 21.020 19.000 0.060 0.000 1.289 190 A HN 1.610 nan 8.150 nan 0.000 0.404 191 Y N 0.261 120.564 120.300 0.005 0.000 2.519 191 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 191 Y C -0.158 175.609 175.900 -0.222 0.000 1.089 191 Y CA 0.168 58.260 58.100 -0.015 0.000 1.025 191 Y CB 1.872 40.334 38.460 0.003 0.000 1.318 191 Y HN 1.289 nan 8.280 nan 0.000 0.452 192 G N 2.134 110.193 108.800 -1.235 0.000 2.718 192 G HA2 0.801 4.761 3.960 -0.000 0.000 0.295 192 G HA3 0.801 4.761 3.960 -0.000 0.000 0.295 192 G C -2.187 172.138 174.900 -0.958 0.000 1.421 192 G CA -0.418 43.893 45.100 -1.314 0.000 0.902 192 G HN 1.113 nan 8.290 nan 0.000 0.501 193 A N -0.558 122.011 122.820 -0.419 0.000 2.486 193 A HA 1.057 5.377 4.320 -0.000 0.000 0.300 193 A C -0.310 177.383 177.584 0.182 0.000 1.048 193 A CA 0.058 52.044 52.037 -0.085 0.000 0.696 193 A CB 1.708 20.702 19.000 -0.010 0.000 1.278 193 A HN 2.408 nan 8.150 nan 0.000 0.405 194 A N 1.070 123.956 122.820 0.109 0.000 2.593 194 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 194 A C -1.496 176.128 177.584 0.068 0.000 1.126 194 A CA -0.637 51.504 52.037 0.173 0.000 0.695 194 A CB 0.968 20.165 19.000 0.327 0.000 1.290 194 A HN 0.679 nan 8.150 nan 0.000 0.414 195 D N 0.881 121.356 120.400 0.125 0.000 2.304 195 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 195 D C 0.010 176.385 176.300 0.125 0.000 1.089 195 D CA 0.269 54.319 54.000 0.083 0.000 0.910 195 D CB 0.775 41.623 40.800 0.080 0.000 1.199 195 D HN 0.408 nan 8.370 nan 0.000 0.426 196 R N 0.176 120.706 120.500 0.051 0.000 2.486 196 R HA 0.406 4.746 4.340 -0.000 0.000 0.286 196 R C 0.394 176.718 176.300 0.041 0.000 0.999 196 R CA -0.664 55.472 56.100 0.060 0.000 0.993 196 R CB 1.041 31.309 30.300 -0.054 0.000 1.084 196 R HN 0.442 nan 8.270 nan 0.000 0.487 197 T N -0.956 113.618 114.554 0.033 0.000 2.849 197 T HA 0.096 4.445 4.350 -0.000 0.000 0.284 197 T C 1.130 175.841 174.700 0.018 0.000 1.004 197 T CA -0.893 61.219 62.100 0.020 0.000 1.021 197 T CB 0.751 69.625 68.868 0.009 0.000 1.013 197 T HN 0.372 nan 8.240 nan 0.000 0.527 198 N N -0.014 118.697 118.700 0.019 0.000 2.037 198 N HA -0.122 4.618 4.740 -0.000 0.000 0.196 198 N C 1.673 177.199 175.510 0.026 0.000 1.034 198 N CA 1.023 54.085 53.050 0.020 0.000 0.861 198 N CB -0.800 37.697 38.487 0.018 0.000 1.039 198 N HN 0.559 nan 8.380 nan 0.000 0.427 199 L N 1.852 123.093 121.223 0.029 0.000 2.079 199 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 199 L C 2.119 179.030 176.870 0.069 0.000 1.081 199 L CA 1.593 56.458 54.840 0.042 0.000 0.752 199 L CB -0.640 41.440 42.059 0.036 0.000 0.896 199 L HN 0.213 nan 8.230 nan 0.000 0.433 200 Q N -0.830 119.010 119.800 0.067 0.000 2.119 200 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 200 Q C 2.002 178.048 176.000 0.077 0.000 0.972 200 Q CA 1.694 57.556 55.803 0.098 0.000 0.847 200 Q CB -0.074 28.647 28.738 -0.029 0.000 0.903 200 Q HN 0.633 nan 8.270 nan 0.000 0.433 201 E N 0.216 120.438 120.200 0.037 0.000 2.274 201 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 201 E C 1.473 178.101 176.600 0.046 0.000 0.996 201 E CA 0.638 57.057 56.400 0.032 0.000 0.840 201 E CB 0.051 29.761 29.700 0.016 0.000 0.772 201 E HN 0.257 nan 8.360 nan 0.000 0.491 202 A N 1.155 124.004 122.820 0.049 0.000 2.235 202 A HA -0.046 4.273 4.320 -0.000 0.000 0.208 202 A C 0.845 178.461 177.584 0.053 0.000 1.172 202 A CA 0.267 52.330 52.037 0.044 0.000 0.786 202 A CB 0.056 19.078 19.000 0.036 0.000 0.804 202 A HN 0.029 nan 8.150 nan 0.000 0.479 203 Q N -0.361 119.486 119.800 0.079 0.000 2.354 203 Q HA 0.224 4.564 4.340 -0.000 0.000 0.244 203 Q C -1.624 174.416 176.000 0.067 0.000 0.969 203 Q CA -1.922 53.932 55.803 0.086 0.000 0.885 203 Q CB 0.268 29.097 28.738 0.152 0.000 1.241 203 Q HN 0.142 nan 8.270 nan 0.000 0.461 204 P HA -0.064 nan 4.420 nan 0.000 0.216 204 P C -0.077 177.248 177.300 0.041 0.000 1.153 204 P CA 1.107 64.228 63.100 0.035 0.000 0.848 204 P CB 0.294 32.007 31.700 0.021 0.000 0.787 205 L N -1.026 120.225 121.223 0.046 0.000 2.322 205 L HA 0.604 4.944 4.340 -0.000 0.000 0.279 205 L C 0.578 177.508 176.870 0.101 0.000 1.036 205 L CA -0.392 54.480 54.840 0.052 0.000 0.807 205 L CB 0.856 42.926 42.059 0.018 0.000 1.226 205 L HN 0.121 nan 8.230 nan 0.000 0.433 206 G N 2.038 110.889 108.800 0.085 0.000 2.777 206 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 206 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 206 G C -1.256 173.683 174.900 0.065 0.000 1.177 206 G CA -0.808 44.350 45.100 0.095 0.000 0.775 206 G HN 0.721 nan 8.290 nan 0.000 0.613 207 N N 0.723 119.446 118.700 0.038 0.000 2.500 207 N HA 0.818 5.558 4.740 -0.000 0.000 0.291 207 N C 0.143 175.655 175.510 0.004 0.000 1.092 207 N CA 1.105 54.168 53.050 0.022 0.000 0.890 207 N CB 1.593 40.094 38.487 0.024 0.000 1.466 207 N HN 2.046 nan 8.380 nan 0.000 0.507 208 G N 1.561 110.356 108.800 -0.009 0.000 2.313 208 G HA2 0.225 4.184 3.960 -0.000 0.000 0.296 208 G HA3 0.225 4.184 3.960 -0.000 0.000 0.296 208 G C -0.977 173.904 174.900 -0.032 0.000 1.356 208 G CA -0.645 44.443 45.100 -0.021 0.000 0.833 208 G HN 0.364 nan 8.290 nan 0.000 0.552 209 K N -0.631 119.752 120.400 -0.029 0.000 2.469 209 K HA 0.347 4.667 4.320 -0.000 0.000 0.204 209 K C -0.127 176.451 176.600 -0.036 0.000 1.047 209 K CA -0.131 56.141 56.287 -0.025 0.000 1.072 209 K CB 1.105 33.602 32.500 -0.005 0.000 0.863 209 K HN 0.239 nan 8.250 nan 0.000 0.530 210 K N 1.017 121.377 120.400 -0.068 0.000 2.550 210 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 210 K C -1.873 174.618 176.600 -0.182 0.000 0.943 210 K CA -0.350 55.884 56.287 -0.088 0.000 0.806 210 K CB 1.974 34.455 32.500 -0.033 0.000 1.289 210 K HN 0.063 nan 8.250 nan 0.000 0.435 211 A N 3.206 125.828 122.820 -0.330 0.000 2.324 211 A HA 0.727 5.046 4.320 -0.000 0.000 0.330 211 A C -1.048 176.329 177.584 -0.346 0.000 1.165 211 A CA -0.474 51.251 52.037 -0.520 0.000 0.813 211 A CB 0.739 18.971 19.000 -1.280 0.000 1.197 211 A HN 0.747 nan 8.150 nan 0.000 0.484 212 E N 0.492 120.554 120.200 -0.229 0.000 2.343 212 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 212 E C -1.491 175.057 176.600 -0.086 0.000 0.895 212 E CA -0.671 55.655 56.400 -0.123 0.000 0.767 212 E CB 2.366 32.092 29.700 0.044 0.000 1.248 212 E HN 0.671 nan 8.360 nan 0.000 0.440 213 Q N 2.050 121.790 119.800 -0.100 0.000 2.364 213 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 213 Q C -1.617 174.391 176.000 0.013 0.000 0.956 213 Q CA -0.806 54.969 55.803 -0.047 0.000 0.924 213 Q CB 2.053 30.802 28.738 0.018 0.000 1.413 213 Q HN 0.597 nan 8.270 nan 0.000 0.418 214 W N 1.116 122.418 121.300 0.003 0.000 3.107 214 W HA 0.921 5.581 4.660 -0.001 0.000 0.331 214 W C -1.954 174.571 176.519 0.011 0.000 1.204 214 W CA -0.996 56.393 57.345 0.072 0.000 1.184 214 W CB 1.072 30.695 29.460 0.271 0.000 1.421 214 W HN 0.764 nan 8.180 nan 0.000 0.544 215 A N 2.001 124.940 122.820 0.198 0.000 2.589 215 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 215 A C -0.761 176.943 177.584 0.200 0.000 1.062 215 A CA -0.455 51.561 52.037 -0.035 0.000 0.686 215 A CB 1.499 20.413 19.000 -0.144 0.000 1.282 215 A HN 0.892 nan 8.150 nan 0.000 0.404 216 T N -0.972 113.697 114.554 0.192 0.000 2.908 216 T HA 0.888 5.238 4.350 -0.000 0.000 0.290 216 T C 0.006 174.744 174.700 0.063 0.000 1.034 216 T CA -0.198 62.014 62.100 0.186 0.000 1.010 216 T CB 1.924 70.986 68.868 0.324 0.000 1.068 216 T HN 1.999 nan 8.240 nan 0.000 0.481 217 G N 0.581 109.375 108.800 -0.011 0.000 2.659 217 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 217 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 217 G C -2.067 172.964 174.900 0.218 0.000 1.369 217 G CA -0.893 44.204 45.100 -0.005 0.000 0.937 217 G HN 0.890 nan 8.290 nan 0.000 0.485 218 L N 0.637 122.095 121.223 0.393 0.000 2.431 218 L HA 0.732 5.072 4.340 -0.000 0.000 0.266 218 L C -0.582 176.422 176.870 0.223 0.000 0.978 218 L CA -0.776 54.272 54.840 0.346 0.000 0.822 218 L CB 2.505 44.693 42.059 0.214 0.000 1.310 218 L HN 0.833 nan 8.230 nan 0.000 0.409 219 K N 2.190 122.624 120.400 0.056 0.000 2.536 219 K HA 0.515 4.835 4.320 -0.000 0.000 0.269 219 K C -1.914 174.560 176.600 -0.210 0.000 0.965 219 K CA -0.921 55.202 56.287 -0.274 0.000 0.860 219 K CB 2.188 34.215 32.500 -0.787 0.000 1.423 219 K HN 0.311 nan 8.250 nan 0.000 0.438 220 Y N 1.650 121.658 120.300 -0.487 0.000 2.332 220 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 220 Y C -1.677 173.882 175.900 -0.569 0.000 0.978 220 Y CA -1.062 56.695 58.100 -0.573 0.000 1.205 220 Y CB 1.688 39.855 38.460 -0.488 0.000 1.131 220 Y HN 0.839 nan 8.280 nan 0.000 0.462 221 D N 5.400 125.078 120.400 -1.203 0.000 2.404 221 D HA 0.672 5.312 4.640 -0.000 0.000 0.267 221 D C -1.419 174.368 176.300 -0.855 0.000 1.194 221 D CA 0.103 53.607 54.000 -0.827 0.000 0.910 221 D CB 0.386 40.918 40.800 -0.446 0.000 1.090 221 D HN 0.779 nan 8.370 nan 0.000 0.511 222 A N 2.640 124.898 122.820 -0.936 0.000 2.583 222 A HA 0.556 4.876 4.320 -0.000 0.000 0.292 222 A C -0.218 177.184 177.584 -0.303 0.000 1.045 222 A CA -0.693 51.008 52.037 -0.560 0.000 0.672 222 A CB 0.383 19.057 19.000 -0.543 0.000 1.283 222 A HN 0.420 nan 8.150 nan 0.000 0.419 223 N N 1.280 119.871 118.700 -0.181 0.000 2.758 223 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 223 N C 0.301 175.715 175.510 -0.161 0.000 1.076 223 N CA 0.641 53.632 53.050 -0.099 0.000 0.696 223 N CB -0.904 37.597 38.487 0.023 0.000 0.979 223 N HN 0.805 nan 8.380 nan 0.000 0.550 224 N N -2.298 116.234 118.700 -0.280 0.000 2.900 224 N HA -0.203 4.537 4.740 -0.000 0.000 0.240 224 N C -0.418 174.809 175.510 -0.472 0.000 0.953 224 N CA 1.719 54.470 53.050 -0.498 0.000 0.950 224 N CB -0.924 37.065 38.487 -0.831 0.000 1.102 224 N HN 0.613 nan 8.380 nan 0.000 0.593 225 I N 0.125 120.580 120.570 -0.192 0.000 2.392 225 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 225 I C -0.299 175.796 176.117 -0.038 0.000 0.985 225 I CA -0.827 60.468 61.300 -0.010 0.000 1.221 225 I CB 1.308 39.406 38.000 0.162 0.000 1.366 225 I HN -0.032 nan 8.210 nan 0.000 0.467 226 Y N 6.815 127.062 120.300 -0.088 0.000 2.331 226 Y HA 0.633 5.183 4.550 0.000 0.000 0.326 226 Y C -1.609 174.267 175.900 -0.039 0.000 1.020 226 Y CA -0.620 57.404 58.100 -0.126 0.000 1.136 226 Y CB 1.188 39.559 38.460 -0.148 0.000 1.157 226 Y HN 0.376 nan 8.280 nan 0.000 0.444 227 L N 5.923 126.879 121.223 -0.445 0.000 2.410 227 L HA 0.973 5.312 4.340 -0.000 0.000 0.270 227 L C -0.849 175.767 176.870 -0.424 0.000 0.983 227 L CA -0.994 53.713 54.840 -0.222 0.000 0.822 227 L CB 1.951 43.976 42.059 -0.057 0.000 1.285 227 L HN 0.749 nan 8.230 nan 0.000 0.409 228 A N 2.618 125.317 122.820 -0.202 0.000 2.572 228 A HA 0.984 5.304 4.320 -0.000 0.000 0.295 228 A C -1.464 176.151 177.584 0.052 0.000 1.072 228 A CA -0.367 51.591 52.037 -0.132 0.000 0.691 228 A CB 2.140 21.084 19.000 -0.093 0.000 1.291 228 A HN 0.795 nan 8.150 nan 0.000 0.404 229 A N 1.227 124.117 122.820 0.116 0.000 2.486 229 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 229 A C -0.918 176.756 177.584 0.150 0.000 1.048 229 A CA -0.593 51.519 52.037 0.126 0.000 0.696 229 A CB 1.256 20.323 19.000 0.112 0.000 1.278 229 A HN 0.866 nan 8.150 nan 0.000 0.405 230 N N -0.323 118.438 118.700 0.102 0.000 2.229 230 N HA 0.671 5.411 4.740 -0.000 0.000 0.298 230 N C -1.848 173.707 175.510 0.074 0.000 1.114 230 N CA -0.362 52.725 53.050 0.061 0.000 0.776 230 N CB 2.255 40.730 38.487 -0.020 0.000 1.501 230 N HN 0.663 nan 8.380 nan 0.000 0.474 231 Y N 0.402 120.673 120.300 -0.048 0.000 2.401 231 Y HA 0.658 5.208 4.550 -0.000 0.000 0.330 231 Y C -0.747 175.003 175.900 -0.249 0.000 1.071 231 Y CA -0.403 57.640 58.100 -0.094 0.000 1.049 231 Y CB 1.341 39.797 38.460 -0.006 0.000 1.239 231 Y HN 0.603 nan 8.280 nan 0.000 0.437 232 G N 3.836 111.884 108.800 -1.254 0.000 2.687 232 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 232 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 232 G C -1.812 172.270 174.900 -1.363 0.000 1.420 232 G CA -0.937 43.379 45.100 -1.306 0.000 0.796 232 G HN 0.551 nan 8.290 nan 0.000 0.485 233 E N -1.493 117.917 120.200 -1.317 0.000 2.449 233 E HA 0.702 5.052 4.350 -0.000 0.000 0.278 233 E C -1.059 175.273 176.600 -0.446 0.000 0.992 233 E CA -0.897 55.070 56.400 -0.721 0.000 0.807 233 E CB 2.731 32.166 29.700 -0.442 0.000 1.350 233 E HN 0.764 nan 8.360 nan 0.000 0.462 234 T N -1.099 113.340 114.554 -0.192 0.000 2.853 234 T HA 0.629 4.979 4.350 -0.000 0.000 0.311 234 T C -1.224 173.461 174.700 -0.024 0.000 1.307 234 T CA -1.166 60.881 62.100 -0.088 0.000 1.019 234 T CB 1.480 70.309 68.868 -0.064 0.000 1.264 234 T HN 0.206 nan 8.240 nan 0.000 0.497 235 R N 2.092 122.581 120.500 -0.019 0.000 2.480 235 R HA 0.489 4.829 4.340 -0.000 0.000 0.306 235 R C -0.022 176.238 176.300 -0.066 0.000 0.958 235 R CA -0.827 55.265 56.100 -0.014 0.000 0.861 235 R CB 0.837 31.142 30.300 0.008 0.000 1.171 235 R HN 0.918 nan 8.270 nan 0.000 0.445 236 N N 1.076 119.757 118.700 -0.031 0.000 2.686 236 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 236 N C 0.230 175.659 175.510 -0.136 0.000 1.082 236 N CA 1.318 54.339 53.050 -0.048 0.000 0.725 236 N CB -0.437 37.978 38.487 -0.120 0.000 1.009 236 N HN 0.769 nan 8.380 nan 0.000 0.545 237 A N -1.244 121.558 122.820 -0.030 0.000 2.026 237 A HA 0.140 4.460 4.320 -0.000 0.000 0.198 237 A C 0.919 178.689 177.584 0.310 0.000 1.390 237 A CA 0.462 52.505 52.037 0.010 0.000 0.915 237 A CB 0.306 19.249 19.000 -0.095 0.000 0.974 237 A HN 0.195 nan 8.150 nan 0.000 0.477 238 T N 4.269 118.927 114.554 0.173 0.000 2.779 238 T HA 0.375 4.724 4.350 -0.000 0.000 0.296 238 T C -2.661 171.989 174.700 -0.083 0.000 0.938 238 T CA -0.700 61.401 62.100 0.002 0.000 1.119 238 T CB 0.902 69.764 68.868 -0.009 0.000 0.891 238 T HN 0.238 nan 8.240 nan 0.000 0.526 239 P HA 0.372 nan 4.420 nan 0.000 0.281 239 P C -0.572 176.471 177.300 -0.428 0.000 1.252 239 P CA -0.410 62.319 63.100 -0.618 0.000 0.778 239 P CB 0.531 31.828 31.700 -0.671 0.000 0.895 240 I N -0.757 119.602 120.570 -0.351 0.000 2.969 240 I HA 0.708 4.878 4.170 -0.000 0.000 0.307 240 I C -1.091 174.906 176.117 -0.199 0.000 1.149 240 I CA -0.853 60.319 61.300 -0.214 0.000 1.008 240 I CB 2.678 40.599 38.000 -0.131 0.000 1.232 240 I HN 0.059 nan 8.210 nan 0.000 0.435 241 T N 2.570 117.032 114.554 -0.154 0.000 2.921 241 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 241 T C -0.725 173.896 174.700 -0.131 0.000 1.013 241 T CA -0.465 61.551 62.100 -0.139 0.000 0.990 241 T CB 1.202 69.986 68.868 -0.140 0.000 1.023 241 T HN 0.648 nan 8.240 nan 0.000 0.447 242 N N 2.335 120.970 118.700 -0.108 0.000 2.415 242 N HA 0.168 4.908 4.740 -0.000 0.000 0.246 242 N C 0.993 176.399 175.510 -0.173 0.000 1.078 242 N CA -0.266 52.712 53.050 -0.121 0.000 0.942 242 N CB 0.811 39.281 38.487 -0.027 0.000 1.140 242 N HN 0.502 nan 8.380 nan 0.000 0.501 243 K N 2.520 122.717 120.400 -0.337 0.000 2.209 243 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 243 K C 0.904 177.359 176.600 -0.242 0.000 1.048 243 K CA 1.173 57.262 56.287 -0.330 0.000 0.940 243 K CB 0.003 32.250 32.500 -0.422 0.000 0.729 243 K HN 0.405 nan 8.250 nan 0.000 0.451 244 F N 0.965 120.910 119.950 -0.008 0.000 2.039 244 F HA -0.167 4.359 4.527 -0.000 0.000 0.294 244 F C 2.906 178.703 175.800 -0.005 0.000 1.130 244 F CA 1.568 59.566 58.000 -0.004 0.000 1.189 244 F CB -1.472 37.527 39.000 -0.001 0.000 0.983 244 F HN 0.074 nan 8.300 nan 0.000 0.471 245 T N -3.039 111.627 114.554 0.186 0.000 3.055 245 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 245 T C 0.710 175.435 174.700 0.042 0.000 1.111 245 T CA 0.782 62.940 62.100 0.096 0.000 1.118 245 T CB -0.922 67.993 68.868 0.079 0.000 0.909 245 T HN 0.438 nan 8.240 nan 0.000 0.501 246 N N 0.529 119.236 118.700 0.012 0.000 2.776 246 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 246 N C -0.796 174.700 175.510 -0.023 0.000 1.111 246 N CA 0.592 53.631 53.050 -0.018 0.000 0.711 246 N CB -1.597 36.887 38.487 -0.006 0.000 1.065 246 N HN 0.429 nan 8.380 nan 0.000 0.556 247 T N -0.030 114.511 114.554 -0.022 0.000 2.899 247 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 247 T C 0.199 174.866 174.700 -0.055 0.000 1.004 247 T CA -0.147 61.939 62.100 -0.024 0.000 1.043 247 T CB 1.587 70.453 68.868 -0.003 0.000 1.013 247 T HN 0.086 nan 8.240 nan 0.000 0.518 248 S N -0.488 115.177 115.700 -0.059 0.000 2.607 248 S HA 0.913 5.383 4.470 -0.000 0.000 0.273 248 S C 0.028 174.567 174.600 -0.103 0.000 1.148 248 S CA -0.425 57.711 58.200 -0.107 0.000 0.833 248 S CB 2.175 65.298 63.200 -0.129 0.000 1.130 248 S HN 1.189 nan 8.310 nan 0.000 0.470 249 G N 0.416 109.091 108.800 -0.207 0.000 2.404 249 G HA2 0.435 4.395 3.960 -0.000 0.000 0.253 249 G HA3 0.435 4.395 3.960 -0.000 0.000 0.253 249 G C -2.377 172.277 174.900 -0.410 0.000 1.253 249 G CA -0.669 44.335 45.100 -0.161 0.000 0.917 249 G HN 0.458 nan 8.290 nan 0.000 0.480 250 F N 1.114 121.046 119.950 -0.030 0.000 2.546 250 F HA 0.766 5.293 4.527 -0.000 0.000 0.320 250 F C 0.804 176.582 175.800 -0.038 0.000 1.076 250 F CA -0.310 57.665 58.000 -0.042 0.000 0.928 250 F CB 2.204 41.191 39.000 -0.020 0.000 1.189 250 F HN 0.729 nan 8.300 nan 0.000 0.465 251 A N 2.306 125.193 122.820 0.111 0.000 2.488 251 A HA 0.158 4.478 4.320 -0.000 0.000 0.249 251 A C 1.136 178.760 177.584 0.066 0.000 1.083 251 A CA -0.351 51.720 52.037 0.057 0.000 0.768 251 A CB -0.047 18.967 19.000 0.023 0.000 1.017 251 A HN 0.860 nan 8.150 nan 0.000 0.496 252 N N 0.697 119.427 118.700 0.050 0.000 2.104 252 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 252 N C 0.451 175.979 175.510 0.029 0.000 1.024 252 N CA 1.293 54.366 53.050 0.039 0.000 0.853 252 N CB 0.001 38.509 38.487 0.034 0.000 1.008 252 N HN 0.605 nan 8.380 nan 0.000 0.424 253 K N 0.438 120.854 120.400 0.027 0.000 2.523 253 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 253 K C -1.225 175.379 176.600 0.007 0.000 0.932 253 K CA -0.275 56.024 56.287 0.020 0.000 0.812 253 K CB 1.812 34.332 32.500 0.034 0.000 1.326 253 K HN 0.163 nan 8.250 nan 0.000 0.433 254 T N -0.282 114.261 114.554 -0.019 0.000 2.883 254 T HA 0.612 4.962 4.350 -0.000 0.000 0.301 254 T C -1.111 173.531 174.700 -0.095 0.000 1.158 254 T CA -0.751 61.324 62.100 -0.043 0.000 1.007 254 T CB 1.819 70.659 68.868 -0.047 0.000 1.186 254 T HN 0.421 nan 8.240 nan 0.000 0.499 255 Q N 1.347 121.085 119.800 -0.103 0.000 2.292 255 Q HA 0.429 4.769 4.340 -0.000 0.000 0.270 255 Q C -1.625 174.243 176.000 -0.219 0.000 1.024 255 Q CA -0.881 54.820 55.803 -0.169 0.000 0.768 255 Q CB 2.039 30.799 28.738 0.037 0.000 1.250 255 Q HN 0.671 nan 8.270 nan 0.000 0.447 256 D N 2.247 122.377 120.400 -0.450 0.000 2.375 256 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 256 D C -0.718 175.376 176.300 -0.344 0.000 1.061 256 D CA -0.430 53.362 54.000 -0.345 0.000 0.834 256 D CB 2.561 43.175 40.800 -0.311 0.000 1.247 256 D HN 0.131 nan 8.370 nan 0.000 0.489 257 V N 2.050 121.865 119.914 -0.164 0.000 2.656 257 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 257 V C -0.691 175.318 176.094 -0.142 0.000 1.051 257 V CA -0.827 61.445 62.300 -0.047 0.000 0.893 257 V CB 2.302 34.166 31.823 0.068 0.000 0.999 257 V HN 0.369 nan 8.190 nan 0.000 0.426 258 L N 5.613 126.791 121.223 -0.074 0.000 2.470 258 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 258 L C -0.809 176.068 176.870 0.012 0.000 0.964 258 L CA -0.220 54.564 54.840 -0.093 0.000 0.839 258 L CB 1.807 43.816 42.059 -0.083 0.000 1.276 258 L HN 0.573 nan 8.230 nan 0.000 0.403 259 L N 3.355 124.598 121.223 0.033 0.000 2.401 259 L HA 0.893 5.233 4.340 -0.000 0.000 0.266 259 L C -0.674 176.255 176.870 0.100 0.000 0.991 259 L CA -0.921 53.973 54.840 0.091 0.000 0.818 259 L CB 2.705 44.844 42.059 0.133 0.000 1.321 259 L HN 0.191 nan 8.230 nan 0.000 0.413 260 V N 1.234 121.219 119.914 0.118 0.000 2.808 260 V HA 0.830 4.949 4.120 -0.000 0.000 0.308 260 V C -0.771 175.416 176.094 0.156 0.000 1.099 260 V CA -0.481 61.909 62.300 0.150 0.000 0.920 260 V CB 2.051 33.989 31.823 0.191 0.000 1.014 260 V HN 0.863 nan 8.190 nan 0.000 0.425 261 A N 4.440 127.354 122.820 0.157 0.000 2.375 261 A HA 0.899 5.219 4.320 -0.000 0.000 0.295 261 A C -0.878 176.803 177.584 0.162 0.000 1.066 261 A CA -0.505 51.620 52.037 0.146 0.000 0.722 261 A CB 1.563 20.631 19.000 0.114 0.000 1.206 261 A HN 0.781 nan 8.150 nan 0.000 0.435 262 Q N 0.249 120.159 119.800 0.183 0.000 2.501 262 Q HA 0.608 4.948 4.340 -0.000 0.000 0.288 262 Q C -1.979 174.121 176.000 0.167 0.000 1.051 262 Q CA -0.732 55.166 55.803 0.158 0.000 0.788 262 Q CB 2.916 31.719 28.738 0.109 0.000 1.469 262 Q HN 0.745 nan 8.270 nan 0.000 0.416 263 Y N 0.621 120.898 120.300 -0.037 0.000 2.504 263 Y HA 0.345 4.895 4.550 -0.001 0.000 0.344 263 Y C -1.503 174.267 175.900 -0.216 0.000 1.023 263 Y CA -0.666 57.338 58.100 -0.160 0.000 1.020 263 Y CB 2.265 40.571 38.460 -0.257 0.000 1.282 263 Y HN 0.568 nan 8.280 nan 0.000 0.454 264 Q N 5.088 124.400 119.800 -0.814 0.000 2.394 264 Q HA 0.408 4.748 4.340 -0.000 0.000 0.259 264 Q C -1.819 173.740 176.000 -0.735 0.000 1.021 264 Q CA -0.300 55.172 55.803 -0.551 0.000 0.805 264 Q CB 0.282 28.761 28.738 -0.431 0.000 1.226 264 Q HN 0.570 nan 8.270 nan 0.000 0.476 265 F N 1.639 121.383 119.950 -0.342 0.000 2.444 265 F HA 0.070 4.596 4.527 -0.000 0.000 0.331 265 F C 1.368 176.925 175.800 -0.406 0.000 1.167 265 F CA 0.248 58.032 58.000 -0.359 0.000 1.262 265 F CB 0.752 39.244 39.000 -0.846 0.000 1.196 265 F HN 0.611 nan 8.300 nan 0.000 0.583 266 D N 0.993 121.392 120.400 -0.001 0.000 2.219 266 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 266 D C 1.779 178.114 176.300 0.058 0.000 0.970 266 D CA 1.264 55.277 54.000 0.022 0.000 0.851 266 D CB -0.225 40.651 40.800 0.126 0.000 0.943 266 D HN 0.468 nan 8.370 nan 0.000 0.488 267 F N -1.861 118.172 119.950 0.138 0.000 2.811 267 F HA 0.406 4.933 4.527 -0.001 0.000 0.301 267 F C 1.564 177.342 175.800 -0.036 0.000 1.151 267 F CA 0.406 58.459 58.000 0.087 0.000 1.412 267 F CB 0.020 39.094 39.000 0.124 0.000 1.113 267 F HN -0.037 nan 8.300 nan 0.000 0.579 268 G N 0.563 109.164 108.800 -0.332 0.000 2.380 268 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.197 268 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.197 268 G C -0.397 174.160 174.900 -0.572 0.000 1.001 268 G CA -0.211 44.550 45.100 -0.566 0.000 0.668 268 G HN 0.373 nan 8.290 nan 0.000 0.483 269 L N 2.034 123.011 121.223 -0.410 0.000 2.319 269 L HA 0.759 5.098 4.340 -0.000 0.000 0.280 269 L C 0.605 177.516 176.870 0.069 0.000 1.099 269 L CA -0.476 54.327 54.840 -0.062 0.000 0.828 269 L CB 0.841 42.959 42.059 0.098 0.000 1.150 269 L HN 0.260 nan 8.230 nan 0.000 0.442 270 R N 7.465 128.019 120.500 0.091 0.000 2.363 270 R HA 0.473 4.813 4.340 -0.000 0.000 0.297 270 R C -2.701 173.683 176.300 0.140 0.000 1.208 270 R CA -1.699 54.470 56.100 0.114 0.000 1.121 270 R CB 0.899 31.271 30.300 0.119 0.000 1.124 270 R HN 0.449 nan 8.270 nan 0.000 0.561 271 P HA 0.040 nan 4.420 nan 0.000 0.272 271 P C -0.930 176.463 177.300 0.156 0.000 1.223 271 P CA -0.125 63.093 63.100 0.197 0.000 0.784 271 P CB 1.715 33.570 31.700 0.258 0.000 0.923 272 S N 2.321 118.107 115.700 0.142 0.000 2.538 272 S HA 0.659 5.129 4.470 -0.000 0.000 0.288 272 S C -1.190 173.497 174.600 0.145 0.000 1.108 272 S CA -0.678 57.600 58.200 0.130 0.000 0.971 272 S CB 0.427 63.689 63.200 0.103 0.000 1.041 272 S HN 0.185 nan 8.310 nan 0.000 0.483 273 I N 3.191 123.850 120.570 0.149 0.000 2.534 273 I HA 0.770 4.940 4.170 -0.000 0.000 0.288 273 I C -0.021 176.200 176.117 0.173 0.000 1.077 273 I CA -0.417 60.981 61.300 0.164 0.000 1.051 273 I CB 1.186 39.276 38.000 0.150 0.000 1.234 273 I HN 0.898 nan 8.210 nan 0.000 0.425 274 A N 5.682 128.623 122.820 0.201 0.000 2.594 274 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 274 A C -2.279 175.411 177.584 0.175 0.000 1.105 274 A CA -0.507 51.636 52.037 0.177 0.000 0.694 274 A CB 2.315 21.410 19.000 0.158 0.000 1.291 274 A HN 0.550 nan 8.150 nan 0.000 0.410 275 Y N 0.169 120.398 120.300 -0.118 0.000 2.421 275 Y HA 0.685 5.235 4.550 -0.000 0.000 0.339 275 Y C -0.682 174.943 175.900 -0.458 0.000 0.996 275 Y CA -0.294 57.578 58.100 -0.380 0.000 1.046 275 Y CB 2.264 40.510 38.460 -0.357 0.000 1.226 275 Y HN 0.714 nan 8.280 nan 0.000 0.445 276 T N 6.563 120.187 114.554 -1.551 0.000 2.912 276 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 276 T C -1.701 172.232 174.700 -1.278 0.000 1.052 276 T CA -1.011 60.336 62.100 -1.255 0.000 0.996 276 T CB 1.646 69.865 68.868 -1.082 0.000 1.070 276 T HN 0.556 nan 8.240 nan 0.000 0.465 277 K N 1.587 121.522 120.400 -0.776 0.000 2.616 277 K HA 0.496 4.815 4.320 -0.000 0.000 0.255 277 K C -1.671 174.771 176.600 -0.263 0.000 0.995 277 K CA -0.446 55.545 56.287 -0.493 0.000 0.860 277 K CB 1.563 33.807 32.500 -0.427 0.000 1.264 277 K HN 0.596 nan 8.250 nan 0.000 0.451 278 S N 4.306 119.902 115.700 -0.173 0.000 2.659 278 S HA 0.473 4.943 4.470 -0.000 0.000 0.312 278 S C -1.495 173.072 174.600 -0.054 0.000 1.114 278 S CA -0.794 57.344 58.200 -0.103 0.000 1.063 278 S CB 0.531 63.692 63.200 -0.065 0.000 0.996 278 S HN 0.601 nan 8.310 nan 0.000 0.478 279 K N 2.922 123.298 120.400 -0.040 0.000 2.345 279 K HA 0.833 5.153 4.320 -0.000 0.000 0.255 279 K C -0.548 176.048 176.600 -0.006 0.000 0.934 279 K CA -0.945 55.335 56.287 -0.012 0.000 0.801 279 K CB 1.812 34.313 32.500 0.002 0.000 1.137 279 K HN 0.462 nan 8.250 nan 0.000 0.424 280 A N 3.405 126.226 122.820 0.003 0.000 2.327 280 A HA 0.389 4.709 4.320 -0.000 0.000 0.283 280 A C -0.790 176.804 177.584 0.016 0.000 1.127 280 A CA -0.676 51.365 52.037 0.007 0.000 0.810 280 A CB 0.415 19.419 19.000 0.006 0.000 1.066 280 A HN 0.788 nan 8.150 nan 0.000 0.492 281 K N 1.205 121.617 120.400 0.021 0.000 2.259 281 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 281 K C -0.994 175.623 176.600 0.028 0.000 0.936 281 K CA -0.777 55.526 56.287 0.027 0.000 0.810 281 K CB 1.411 33.931 32.500 0.033 0.000 1.143 281 K HN 0.671 nan 8.250 nan 0.000 0.427 282 D N -0.308 120.110 120.400 0.029 0.000 3.012 282 D HA -0.145 4.494 4.640 -0.000 0.000 0.222 282 D C -0.228 176.089 176.300 0.029 0.000 1.167 282 D CA 0.592 54.610 54.000 0.029 0.000 0.854 282 D CB -1.812 39.006 40.800 0.030 0.000 1.107 282 D HN 0.181 nan 8.370 nan 0.000 0.421 283 V N 2.017 121.947 119.914 0.027 0.000 2.584 283 V HA -0.136 3.984 4.120 -0.000 0.000 0.303 283 V C 1.280 177.391 176.094 0.029 0.000 1.035 283 V CA 0.379 62.695 62.300 0.026 0.000 1.172 283 V CB 0.403 32.240 31.823 0.022 0.000 0.896 283 V HN 0.093 nan 8.190 nan 0.000 0.486 284 E N 5.209 125.427 120.200 0.030 0.000 2.406 284 E HA 0.236 4.586 4.350 -0.000 0.000 0.247 284 E C 1.145 177.764 176.600 0.030 0.000 1.160 284 E CA 0.697 57.114 56.400 0.029 0.000 0.950 284 E CB -0.205 29.513 29.700 0.030 0.000 0.993 284 E HN 1.013 nan 8.360 nan 0.000 0.472 285 G N 2.875 111.693 108.800 0.030 0.000 2.561 285 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.203 285 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.203 285 G C 0.771 175.693 174.900 0.037 0.000 1.101 285 G CA 0.022 45.142 45.100 0.033 0.000 0.711 285 G HN 0.413 nan 8.290 nan 0.000 0.511 286 I N 2.092 122.687 120.570 0.041 0.000 2.703 286 I HA 0.502 4.672 4.170 -0.000 0.000 0.259 286 I C 2.139 178.279 176.117 0.038 0.000 1.151 286 I CA 2.151 63.479 61.300 0.046 0.000 1.470 286 I CB -0.273 37.759 38.000 0.053 0.000 1.112 286 I HN 1.478 nan 8.210 nan 0.000 0.437 287 G N 0.180 109.000 108.800 0.033 0.000 2.709 287 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.228 287 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.228 287 G C -0.896 174.022 174.900 0.030 0.000 1.215 287 G CA -0.231 44.888 45.100 0.030 0.000 1.003 287 G HN 0.199 nan 8.290 nan 0.000 0.584 288 D N 0.869 121.287 120.400 0.031 0.000 2.177 288 D HA 0.614 5.254 4.640 -0.000 0.000 0.247 288 D C 0.121 176.440 176.300 0.031 0.000 1.063 288 D CA 0.120 54.138 54.000 0.030 0.000 0.867 288 D CB 1.856 42.674 40.800 0.031 0.000 1.168 288 D HN 0.762 nan 8.370 nan 0.000 0.445 289 V N 0.923 120.852 119.914 0.026 0.000 2.888 289 V HA 0.322 4.442 4.120 -0.000 0.000 0.309 289 V C -0.537 175.568 176.094 0.019 0.000 1.114 289 V CA -1.130 61.186 62.300 0.027 0.000 0.940 289 V CB 2.307 34.145 31.823 0.025 0.000 1.021 289 V HN 0.291 nan 8.190 nan 0.000 0.426 290 D N 2.055 122.467 120.400 0.021 0.000 2.345 290 D HA 0.472 5.112 4.640 -0.000 0.000 0.247 290 D C 0.752 177.060 176.300 0.012 0.000 1.108 290 D CA -0.039 53.968 54.000 0.012 0.000 0.894 290 D CB 1.843 42.652 40.800 0.015 0.000 1.203 290 D HN 0.453 nan 8.370 nan 0.000 0.430 291 L N 0.744 121.971 121.223 0.008 0.000 2.467 291 L HA 0.224 4.564 4.340 -0.000 0.000 0.213 291 L C 0.052 176.948 176.870 0.044 0.000 1.053 291 L CA 0.296 55.149 54.840 0.021 0.000 0.847 291 L CB 0.417 42.494 42.059 0.030 0.000 1.075 291 L HN 0.123 nan 8.230 nan 0.000 0.479 292 V N 0.241 120.170 119.914 0.025 0.000 2.808 292 V HA 0.486 4.606 4.120 -0.000 0.000 0.308 292 V C -1.303 174.747 176.094 -0.074 0.000 1.099 292 V CA -0.683 61.647 62.300 0.049 0.000 0.920 292 V CB 2.039 33.892 31.823 0.050 0.000 1.014 292 V HN 0.216 nan 8.190 nan 0.000 0.425 293 N N 3.550 122.216 118.700 -0.055 0.000 2.905 293 N HA 0.461 5.201 4.740 -0.000 0.000 0.255 293 N C -1.530 173.911 175.510 -0.115 0.000 1.199 293 N CA -0.389 52.543 53.050 -0.196 0.000 0.911 293 N CB 1.564 40.011 38.487 -0.066 0.000 1.550 293 N HN 0.762 nan 8.380 nan 0.000 0.599 294 Y N 0.781 120.886 120.300 -0.325 0.000 2.779 294 Y HA 0.708 5.258 4.550 -0.000 0.000 0.340 294 Y C -2.009 173.675 175.900 -0.360 0.000 1.252 294 Y CA -1.349 56.590 58.100 -0.268 0.000 1.072 294 Y CB 0.611 38.861 38.460 -0.350 0.000 1.343 294 Y HN 0.072 nan 8.280 nan 0.000 0.450 295 F N 1.356 121.447 119.950 0.236 0.000 2.522 295 F HA 0.606 5.133 4.527 -0.001 0.000 0.324 295 F C -0.049 175.850 175.800 0.165 0.000 1.077 295 F CA -0.692 57.429 58.000 0.203 0.000 0.944 295 F CB 2.056 41.111 39.000 0.092 0.000 1.175 295 F HN 0.598 nan 8.300 nan 0.000 0.468 296 E N 2.075 122.472 120.200 0.329 0.000 2.248 296 E HA 0.633 4.982 4.350 -0.000 0.000 0.267 296 E C -2.052 174.648 176.600 0.167 0.000 0.877 296 E CA -0.514 55.984 56.400 0.163 0.000 0.759 296 E CB 2.396 32.215 29.700 0.198 0.000 1.182 296 E HN 0.448 nan 8.360 nan 0.000 0.418 297 V N 2.517 122.512 119.914 0.135 0.000 2.686 297 V HA 0.839 4.958 4.120 -0.000 0.000 0.306 297 V C 0.183 176.405 176.094 0.215 0.000 1.065 297 V CA -0.183 62.223 62.300 0.177 0.000 0.894 297 V CB 1.698 33.638 31.823 0.194 0.000 1.004 297 V HN 0.809 nan 8.190 nan 0.000 0.424 298 G N 2.443 111.357 108.800 0.190 0.000 2.550 298 G HA2 0.910 4.870 3.960 -0.000 0.000 0.293 298 G HA3 0.910 4.870 3.960 -0.000 0.000 0.293 298 G C -1.606 173.391 174.900 0.162 0.000 1.402 298 G CA -0.020 45.197 45.100 0.195 0.000 0.784 298 G HN 1.321 nan 8.290 nan 0.000 0.482 299 A N -0.602 122.316 122.820 0.162 0.000 2.566 299 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 299 A C -0.599 177.061 177.584 0.126 0.000 1.059 299 A CA -0.390 51.729 52.037 0.138 0.000 0.691 299 A CB 1.692 20.780 19.000 0.146 0.000 1.282 299 A HN 1.028 nan 8.150 nan 0.000 0.401 300 T N 1.284 115.861 114.554 0.039 0.000 2.856 300 T HA 0.596 4.945 4.350 -0.000 0.000 0.283 300 T C -1.483 173.106 174.700 -0.185 0.000 1.008 300 T CA -0.063 61.986 62.100 -0.085 0.000 0.997 300 T CB 1.032 69.724 68.868 -0.294 0.000 0.992 300 T HN 0.584 nan 8.240 nan 0.000 0.454 301 Y N 2.473 122.563 120.300 -0.350 0.000 2.338 301 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 301 Y C -1.630 173.967 175.900 -0.506 0.000 0.968 301 Y CA -1.318 56.565 58.100 -0.363 0.000 1.123 301 Y CB 0.779 39.052 38.460 -0.312 0.000 1.165 301 Y HN 0.611 nan 8.280 nan 0.000 0.452 302 Y N 6.961 126.874 120.300 -0.645 0.000 2.383 302 Y HA 0.212 4.762 4.550 -0.000 0.000 0.344 302 Y C 0.326 175.978 175.900 -0.413 0.000 0.986 302 Y CA -0.333 57.556 58.100 -0.352 0.000 1.175 302 Y CB 0.346 38.655 38.460 -0.252 0.000 1.152 302 Y HN 0.699 nan 8.280 nan 0.000 0.511 303 F N 1.313 121.400 119.950 0.229 0.000 2.163 303 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 303 F C 0.857 176.761 175.800 0.174 0.000 1.094 303 F CA 1.058 59.235 58.000 0.294 0.000 1.290 303 F CB -0.019 39.145 39.000 0.274 0.000 1.017 303 F HN 0.607 nan 8.300 nan 0.000 0.483 304 N N -1.168 117.723 118.700 0.320 0.000 3.496 304 N HA 0.052 4.791 4.740 -0.000 0.000 0.331 304 N C -0.187 175.408 175.510 0.141 0.000 1.532 304 N CA -0.488 52.671 53.050 0.181 0.000 0.863 304 N CB 0.113 38.702 38.487 0.171 0.000 1.927 304 N HN -0.027 nan 8.380 nan 0.000 0.529 305 K N -0.984 119.456 120.400 0.067 0.000 2.486 305 K HA 0.207 4.526 4.320 -0.000 0.000 0.194 305 K C -0.022 176.602 176.600 0.041 0.000 1.033 305 K CA 1.156 57.454 56.287 0.019 0.000 1.004 305 K CB -0.381 32.104 32.500 -0.026 0.000 0.798 305 K HN 0.433 nan 8.250 nan 0.000 0.495 306 N N -0.495 118.249 118.700 0.073 0.000 2.250 306 N HA 0.138 4.878 4.740 -0.000 0.000 0.190 306 N C -0.669 174.869 175.510 0.046 0.000 1.116 306 N CA -0.101 52.944 53.050 -0.008 0.000 0.881 306 N CB 0.593 39.079 38.487 -0.001 0.000 1.006 306 N HN 0.045 nan 8.380 nan 0.000 0.491 307 M N 0.746 120.473 119.600 0.211 0.000 2.326 307 M HA 0.453 4.933 4.480 -0.000 0.000 0.292 307 M C -1.540 175.039 176.300 0.466 0.000 1.081 307 M CA -0.513 54.972 55.300 0.308 0.000 0.919 307 M CB 1.843 34.614 32.600 0.286 0.000 1.634 307 M HN 0.064 nan 8.290 nan 0.000 0.451 308 S N 1.512 117.472 115.700 0.433 0.000 2.615 308 S HA 1.003 5.472 4.470 -0.000 0.000 0.269 308 S C -1.021 173.787 174.600 0.348 0.000 1.161 308 S CA -0.312 58.115 58.200 0.379 0.000 0.817 308 S CB 1.830 65.095 63.200 0.108 0.000 1.131 308 S HN 0.943 nan 8.310 nan 0.000 0.467 309 T N -0.891 113.820 114.554 0.261 0.000 2.868 309 T HA 0.833 5.182 4.350 -0.000 0.000 0.306 309 T C -1.321 173.454 174.700 0.125 0.000 1.224 309 T CA -0.758 61.429 62.100 0.145 0.000 1.012 309 T CB 1.218 70.200 68.868 0.190 0.000 1.221 309 T HN 1.778 nan 8.240 nan 0.000 0.499 310 Y N -1.575 118.760 120.300 0.058 0.000 2.656 310 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 310 Y C -2.025 173.921 175.900 0.077 0.000 1.179 310 Y CA -1.659 56.462 58.100 0.036 0.000 1.050 310 Y CB 0.784 39.241 38.460 -0.004 0.000 1.308 310 Y HN 0.584 nan 8.280 nan 0.000 0.456 311 V N 1.777 121.873 119.914 0.302 0.000 2.577 311 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 311 V C -1.429 174.863 176.094 0.330 0.000 1.042 311 V CA -0.470 61.983 62.300 0.254 0.000 0.872 311 V CB 1.561 33.474 31.823 0.150 0.000 0.998 311 V HN 0.809 nan 8.190 nan 0.000 0.423 312 D N 2.501 123.126 120.400 0.374 0.000 2.375 312 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 312 D C -1.698 174.876 176.300 0.457 0.000 1.061 312 D CA -0.254 53.963 54.000 0.361 0.000 0.834 312 D CB 1.807 42.772 40.800 0.275 0.000 1.247 312 D HN 0.443 nan 8.370 nan 0.000 0.489 313 Y N 5.040 125.456 120.300 0.195 0.000 2.326 313 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 313 Y C -1.275 174.612 175.900 -0.022 0.000 0.973 313 Y CA -1.369 56.792 58.100 0.102 0.000 1.162 313 Y CB 0.619 39.129 38.460 0.084 0.000 1.147 313 Y HN 0.258 nan 8.280 nan 0.000 0.456 314 I N 8.268 128.671 120.570 -0.279 0.000 2.304 314 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 314 I C -0.040 175.694 176.117 -0.638 0.000 1.018 314 I CA -0.407 60.482 61.300 -0.685 0.000 1.260 314 I CB 1.060 38.303 38.000 -1.263 0.000 1.390 314 I HN 0.612 nan 8.210 nan 0.000 0.475 315 I N 6.200 126.473 120.570 -0.495 0.000 2.316 315 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 315 I C 0.572 176.666 176.117 -0.038 0.000 1.107 315 I CA -0.445 60.678 61.300 -0.294 0.000 1.219 315 I CB -0.063 37.813 38.000 -0.208 0.000 1.455 315 I HN 0.455 nan 8.210 nan 0.000 0.498 316 N N 4.507 123.159 118.700 -0.079 0.000 2.411 316 N HA -0.034 4.706 4.740 -0.000 0.000 0.265 316 N C 0.788 176.354 175.510 0.093 0.000 1.266 316 N CA 0.468 53.525 53.050 0.012 0.000 0.889 316 N CB 0.911 39.402 38.487 0.006 0.000 1.069 316 N HN 0.409 nan 8.380 nan 0.000 0.476 317 Q N 2.420 122.298 119.800 0.129 0.000 2.282 317 Q HA 0.200 4.540 4.340 -0.000 0.000 0.206 317 Q C 0.277 176.335 176.000 0.097 0.000 0.878 317 Q CA -0.186 55.701 55.803 0.139 0.000 0.944 317 Q CB 0.601 29.449 28.738 0.182 0.000 1.100 317 Q HN 0.576 nan 8.270 nan 0.000 0.509 318 I N 3.324 123.945 120.570 0.085 0.000 2.813 318 I HA -0.075 4.094 4.170 -0.000 0.000 0.287 318 I C 0.748 176.908 176.117 0.071 0.000 1.196 318 I CA 0.467 61.811 61.300 0.073 0.000 1.421 318 I CB 0.215 38.261 38.000 0.077 0.000 1.365 318 I HN 0.178 nan 8.210 nan 0.000 0.591 319 D N 2.991 123.430 120.400 0.066 0.000 2.252 319 D HA 0.142 4.781 4.640 -0.000 0.000 0.245 319 D C 0.702 177.043 176.300 0.068 0.000 1.009 319 D CA -0.429 53.610 54.000 0.065 0.000 0.870 319 D CB 1.577 42.413 40.800 0.060 0.000 1.251 319 D HN 0.505 nan 8.370 nan 0.000 0.460 320 S N 1.341 117.081 115.700 0.067 0.000 2.441 320 S HA -0.226 4.244 4.470 -0.000 0.000 0.242 320 S C 0.612 175.266 174.600 0.091 0.000 1.018 320 S CA 0.994 59.239 58.200 0.075 0.000 0.988 320 S CB -0.267 62.972 63.200 0.065 0.000 0.778 320 S HN 0.523 nan 8.310 nan 0.000 0.498 321 D N 1.762 122.212 120.400 0.082 0.000 2.395 321 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 321 D C 0.013 176.379 176.300 0.111 0.000 1.146 321 D CA -0.116 53.938 54.000 0.091 0.000 0.830 321 D CB -0.568 40.269 40.800 0.061 0.000 0.958 321 D HN 0.390 nan 8.370 nan 0.000 0.501 322 N N 1.977 120.744 118.700 0.112 0.000 2.440 322 N HA -0.090 4.650 4.740 -0.000 0.000 0.265 322 N C 1.161 176.765 175.510 0.156 0.000 1.239 322 N CA 0.014 53.124 53.050 0.100 0.000 0.909 322 N CB 0.808 39.334 38.487 0.064 0.000 1.066 322 N HN -0.179 nan 8.380 nan 0.000 0.474 323 K N 3.823 124.312 120.400 0.149 0.000 2.218 323 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 323 K C 1.483 178.212 176.600 0.214 0.000 1.046 323 K CA 1.021 57.440 56.287 0.221 0.000 0.933 323 K CB -0.037 32.544 32.500 0.135 0.000 0.728 323 K HN 0.629 nan 8.250 nan 0.000 0.454 324 L N -0.867 120.371 121.223 0.025 0.000 2.446 324 L HA 0.075 4.415 4.340 -0.000 0.000 0.219 324 L C 1.187 177.807 176.870 -0.417 0.000 1.116 324 L CA 0.586 55.346 54.840 -0.134 0.000 0.844 324 L CB -0.067 41.937 42.059 -0.091 0.000 0.970 324 L HN 0.398 nan 8.230 nan 0.000 0.457 325 G N -0.091 108.485 108.800 -0.372 0.000 2.159 325 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 325 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 325 G C 0.248 175.026 174.900 -0.204 0.000 0.986 325 G CA -0.111 44.702 45.100 -0.478 0.000 0.651 325 G HN 0.036 nan 8.290 nan 0.000 0.523 326 V N 1.431 121.274 119.914 -0.118 0.000 2.617 326 V HA 0.423 4.542 4.120 -0.000 0.000 0.304 326 V C 1.730 177.812 176.094 -0.020 0.000 1.040 326 V CA 0.676 62.941 62.300 -0.059 0.000 1.149 326 V CB 0.825 32.636 31.823 -0.020 0.000 0.914 326 V HN 0.856 nan 8.190 nan 0.000 0.487 327 G N 3.395 112.186 108.800 -0.015 0.000 2.491 327 G HA2 0.298 4.258 3.960 -0.000 0.000 0.238 327 G HA3 0.298 4.258 3.960 -0.000 0.000 0.238 327 G C 0.865 175.795 174.900 0.050 0.000 1.277 327 G CA 0.238 45.347 45.100 0.014 0.000 0.851 327 G HN 1.055 nan 8.290 nan 0.000 0.573 328 S N 0.070 115.804 115.700 0.057 0.000 2.540 328 S HA 0.143 4.613 4.470 -0.000 0.000 0.222 328 S C 0.260 174.900 174.600 0.067 0.000 1.008 328 S CA -0.313 57.927 58.200 0.067 0.000 0.939 328 S CB 0.366 63.605 63.200 0.064 0.000 0.865 328 S HN 0.476 nan 8.310 nan 0.000 0.499 329 D N 2.763 123.204 120.400 0.067 0.000 2.358 329 D HA 0.356 4.996 4.640 -0.000 0.000 0.244 329 D C -0.459 175.882 176.300 0.068 0.000 1.163 329 D CA 0.019 54.061 54.000 0.070 0.000 0.945 329 D CB 0.500 41.344 40.800 0.074 0.000 1.152 329 D HN 0.180 nan 8.370 nan 0.000 0.451 330 D N -0.379 120.066 120.400 0.075 0.000 2.354 330 D HA 0.408 5.048 4.640 -0.000 0.000 0.247 330 D C -0.219 176.139 176.300 0.096 0.000 1.138 330 D CA 0.231 54.270 54.000 0.066 0.000 0.958 330 D CB 0.839 41.739 40.800 0.167 0.000 1.144 330 D HN 0.060 nan 8.370 nan 0.000 0.458 331 T N -0.177 114.413 114.554 0.060 0.000 2.933 331 T HA 0.489 4.839 4.350 -0.000 0.000 0.305 331 T C -0.907 173.920 174.700 0.212 0.000 1.092 331 T CA -0.626 61.530 62.100 0.093 0.000 1.008 331 T CB 1.597 70.428 68.868 -0.062 0.000 1.102 331 T HN 0.009 nan 8.240 nan 0.000 0.469 332 V N 2.012 122.117 119.914 0.319 0.000 2.483 332 V HA 0.817 4.937 4.120 -0.000 0.000 0.297 332 V C -0.185 176.202 176.094 0.488 0.000 1.027 332 V CA -0.852 61.679 62.300 0.386 0.000 0.855 332 V CB 1.512 33.456 31.823 0.201 0.000 0.995 332 V HN 1.119 nan 8.190 nan 0.000 0.424 333 A N 4.791 127.888 122.820 0.461 0.000 2.318 333 A HA 0.916 5.236 4.320 -0.000 0.000 0.324 333 A C -0.823 176.982 177.584 0.368 0.000 1.170 333 A CA -0.534 51.767 52.037 0.439 0.000 0.810 333 A CB 1.518 20.645 19.000 0.210 0.000 1.198 333 A HN 0.685 nan 8.150 nan 0.000 0.484 334 V N 1.232 121.346 119.914 0.333 0.000 2.735 334 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 334 V C 0.492 176.537 176.094 -0.082 0.000 1.061 334 V CA 0.103 62.476 62.300 0.122 0.000 0.913 334 V CB 1.998 33.977 31.823 0.260 0.000 1.005 334 V HN 1.399 nan 8.190 nan 0.000 0.428 335 G N 2.672 111.188 108.800 -0.475 0.000 2.720 335 G HA2 0.716 4.676 3.960 -0.000 0.000 0.295 335 G HA3 0.716 4.676 3.960 -0.000 0.000 0.295 335 G C -2.019 172.627 174.900 -0.423 0.000 1.437 335 G CA -0.530 44.273 45.100 -0.496 0.000 0.886 335 G HN 0.791 nan 8.290 nan 0.000 0.509 336 I N 1.358 121.831 120.570 -0.162 0.000 2.468 336 I HA 0.617 4.787 4.170 -0.000 0.000 0.285 336 I C -1.145 174.992 176.117 0.034 0.000 1.039 336 I CA -0.860 60.422 61.300 -0.030 0.000 1.074 336 I CB 1.721 39.721 38.000 0.000 0.000 1.228 336 I HN 0.269 nan 8.210 nan 0.000 0.436 337 V N 8.020 128.001 119.914 0.111 0.000 2.398 337 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 337 V C -0.863 175.340 176.094 0.181 0.000 1.026 337 V CA -0.584 61.797 62.300 0.134 0.000 0.868 337 V CB 1.366 33.296 31.823 0.178 0.000 0.982 337 V HN 0.629 nan 8.190 nan 0.000 0.443 338 Y N 5.201 125.546 120.300 0.075 0.000 2.429 338 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 338 Y C -0.197 175.790 175.900 0.145 0.000 1.004 338 Y CA -0.555 57.608 58.100 0.106 0.000 1.075 338 Y CB 1.761 40.271 38.460 0.083 0.000 1.214 338 Y HN 0.784 nan 8.280 nan 0.000 0.455 339 Q N 5.035 124.355 119.800 -0.800 0.000 2.575 339 Q HA 0.648 4.988 4.340 -0.000 0.000 0.290 339 Q C -1.963 173.788 176.000 -0.416 0.000 0.963 339 Q CA -0.959 54.578 55.803 -0.443 0.000 0.783 339 Q CB 2.777 31.407 28.738 -0.179 0.000 1.467 339 Q HN 0.684 nan 8.270 nan 0.000 0.402 340 F N 0.000 119.803 119.950 -0.245 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 340 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574