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 3huz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.027 176.300 -0.455 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 0.386 120.426 120.400 -0.600 0.000 2.526 2 K HA 0.174 4.494 4.320 0.000 0.000 0.267 2 K C 0.936 177.039 176.600 -0.828 0.000 1.009 2 K CA 1.242 56.934 56.287 -0.992 0.000 1.120 2 K CB 0.057 32.312 32.500 -0.408 0.000 0.797 2 K HN 0.646 nan 8.250 nan 0.000 0.476 3 G N 1.352 109.526 108.800 -1.044 0.000 3.222 3 G HA2 0.841 4.801 3.960 0.000 0.000 0.263 3 G HA3 0.841 4.801 3.960 0.000 0.000 0.263 3 G C -1.113 173.701 174.900 -0.144 0.000 1.312 3 G CA -0.506 44.377 45.100 -0.361 0.000 0.934 3 G HN 0.555 nan 8.290 nan 0.000 0.577 4 I N -2.262 118.292 120.570 -0.026 0.000 1.640 4 I HA 0.274 4.444 4.170 0.000 0.000 0.315 4 I C -1.944 174.120 176.117 -0.089 0.000 3.087 4 I CA -0.604 60.682 61.300 -0.024 0.000 1.019 4 I CB 0.701 38.706 38.000 0.009 0.000 2.438 4 I HN 0.597 nan 8.210 nan 0.000 0.692 5 L N 2.675 123.750 121.223 -0.246 0.000 2.409 5 L HA 1.028 5.368 4.340 0.000 0.000 0.262 5 L C 0.030 176.433 176.870 -0.778 0.000 0.992 5 L CA -0.221 54.360 54.840 -0.431 0.000 0.817 5 L CB 1.720 43.511 42.059 -0.447 0.000 1.350 5 L HN 0.902 nan 8.230 nan 0.000 0.411 6 G N 0.458 108.925 108.800 -0.555 0.000 2.619 6 G HA2 0.633 4.593 3.960 0.000 0.000 0.305 6 G HA3 0.633 4.593 3.960 0.000 0.000 0.305 6 G C -1.657 173.147 174.900 -0.159 0.000 1.330 6 G CA -0.259 44.584 45.100 -0.428 0.000 0.789 6 G HN 0.653 nan 8.290 nan 0.000 0.487 7 V N -2.290 117.610 119.914 -0.024 0.000 2.735 7 V HA 0.758 4.878 4.120 0.000 0.000 0.310 7 V C -0.157 175.940 176.094 0.004 0.000 1.061 7 V CA -1.267 61.041 62.300 0.013 0.000 0.913 7 V CB 1.899 33.766 31.823 0.073 0.000 1.005 7 V HN 0.777 nan 8.190 nan 0.000 0.428 8 K N 2.741 123.136 120.400 -0.008 0.000 2.294 8 K HA 0.232 4.552 4.320 0.000 0.000 0.288 8 K C 1.031 177.629 176.600 -0.003 0.000 1.072 8 K CA 0.455 56.734 56.287 -0.014 0.000 0.960 8 K CB 1.239 33.725 32.500 -0.024 0.000 1.043 8 K HN 1.001 nan 8.250 nan 0.000 0.455 9 V N 2.085 122.000 119.914 0.002 0.000 2.667 9 V HA 0.155 4.275 4.120 0.000 0.000 0.252 9 V C 0.679 176.771 176.094 -0.003 0.000 1.065 9 V CA 1.651 63.956 62.300 0.007 0.000 1.083 9 V CB -0.576 31.256 31.823 0.014 0.000 0.692 9 V HN 0.932 nan 8.190 nan 0.000 0.468 10 G N -0.105 108.688 108.800 -0.011 0.000 2.369 10 G HA2 0.347 4.307 3.960 0.000 0.000 0.293 10 G HA3 0.347 4.307 3.960 0.000 0.000 0.293 10 G C -1.023 173.863 174.900 -0.024 0.000 1.301 10 G CA -0.455 44.635 45.100 -0.017 0.000 0.913 10 G HN 1.208 nan 8.290 nan 0.000 0.540 11 M N -1.024 118.559 119.600 -0.028 0.000 2.631 11 M HA 0.943 5.423 4.480 0.000 0.000 0.288 11 M C -0.032 176.244 176.300 -0.039 0.000 1.260 11 M CA -0.313 54.966 55.300 -0.036 0.000 0.842 11 M CB 2.365 34.940 32.600 -0.042 0.000 1.743 11 M HN 1.496 nan 8.290 nan 0.000 0.461 12 T N -1.452 113.071 114.554 -0.052 0.000 2.630 12 T HA 0.750 5.100 4.350 0.000 0.000 0.300 12 T C -1.328 173.314 174.700 -0.097 0.000 1.261 12 T CA -1.275 60.787 62.100 -0.063 0.000 1.060 12 T CB 1.444 70.281 68.868 -0.052 0.000 1.670 12 T HN 1.071 nan 8.240 nan 0.000 0.473 13 R N 0.138 120.552 120.500 -0.142 0.000 2.673 13 R HA 0.850 5.190 4.340 0.000 0.000 0.281 13 R C -0.310 175.782 176.300 -0.346 0.000 0.991 13 R CA -1.129 54.834 56.100 -0.229 0.000 0.896 13 R CB 1.612 31.755 30.300 -0.261 0.000 1.201 13 R HN 0.905 nan 8.270 nan 0.000 0.457 14 I N -2.186 118.165 120.570 -0.366 0.000 3.861 14 I HA 0.703 4.873 4.170 0.000 0.000 0.262 14 I C -1.105 174.613 176.117 -0.664 0.000 1.269 14 I CA -1.318 59.758 61.300 -0.373 0.000 1.140 14 I CB 1.227 39.150 38.000 -0.128 0.000 1.424 14 I HN 0.402 nan 8.210 nan 0.000 0.527 15 F N 0.276 120.225 119.950 -0.003 0.000 2.557 15 F HA 0.643 5.170 4.527 0.000 0.000 0.316 15 F C -0.346 175.453 175.800 -0.002 0.000 1.141 15 F CA -0.444 57.555 58.000 -0.003 0.000 0.922 15 F CB 1.859 40.858 39.000 -0.002 0.000 1.194 15 F HN 0.294 nan 8.300 nan 0.000 0.443 16 R N 1.517 122.125 120.500 0.181 0.000 2.725 16 R HA 0.313 4.653 4.340 0.000 0.000 0.277 16 R C -1.146 175.210 176.300 0.093 0.000 0.987 16 R CA -1.091 55.071 56.100 0.103 0.000 0.901 16 R CB 1.931 32.262 30.300 0.051 0.000 1.207 16 R HN 0.592 nan 8.270 nan 0.000 0.463 17 D N 2.468 122.907 120.400 0.064 0.000 2.730 17 D HA -0.208 4.432 4.640 0.000 0.000 0.227 17 D C -0.686 175.645 176.300 0.053 0.000 1.196 17 D CA 1.511 55.538 54.000 0.046 0.000 0.620 17 D CB -0.865 39.955 40.800 0.033 0.000 1.012 17 D HN 0.707 nan 8.370 nan 0.000 0.411 18 D N -1.412 119.028 120.400 0.067 0.000 2.739 18 D HA -0.234 4.406 4.640 0.000 0.000 0.240 18 D C 0.416 176.779 176.300 0.105 0.000 1.114 18 D CA 1.357 55.393 54.000 0.061 0.000 0.695 18 D CB -0.993 39.821 40.800 0.024 0.000 1.078 18 D HN 0.781 nan 8.370 nan 0.000 0.434 19 R N -2.028 118.582 120.500 0.184 0.000 2.633 19 R HA 0.660 5.000 4.340 0.000 0.000 0.255 19 R C -1.183 175.220 176.300 0.171 0.000 1.106 19 R CA -0.585 55.615 56.100 0.167 0.000 0.959 19 R CB 0.729 31.077 30.300 0.080 0.000 1.259 19 R HN -0.015 nan 8.270 nan 0.000 0.453 20 A N 2.196 125.080 122.820 0.107 0.000 2.386 20 A HA 0.551 4.871 4.320 0.000 0.000 0.248 20 A C 0.213 177.722 177.584 -0.125 0.000 1.082 20 A CA -0.046 51.896 52.037 -0.158 0.000 0.789 20 A CB 0.748 19.636 19.000 -0.187 0.000 1.025 20 A HN 1.251 nan 8.150 nan 0.000 0.490 21 V N -0.243 119.555 119.914 -0.192 0.000 2.498 21 V HA 0.504 4.624 4.120 0.000 0.000 0.283 21 V C -2.884 173.126 176.094 -0.140 0.000 1.015 21 V CA -2.027 60.200 62.300 -0.121 0.000 0.867 21 V CB 1.388 33.161 31.823 -0.084 0.000 1.025 21 V HN 0.766 nan 8.190 nan 0.000 0.441 22 P HA 0.251 nan 4.420 nan 0.000 0.263 22 P C -0.259 176.989 177.300 -0.087 0.000 1.195 22 P CA 0.500 63.539 63.100 -0.101 0.000 0.762 22 P CB 1.522 33.177 31.700 -0.075 0.000 0.799 23 V N -0.073 119.789 119.914 -0.086 0.000 3.049 23 V HA 0.714 4.834 4.120 0.000 0.000 0.309 23 V C -0.512 175.545 176.094 -0.061 0.000 1.148 23 V CA -0.763 61.494 62.300 -0.072 0.000 0.990 23 V CB 1.864 33.643 31.823 -0.072 0.000 1.039 23 V HN 0.529 nan 8.190 nan 0.000 0.430 24 T N 1.896 116.417 114.554 -0.056 0.000 2.859 24 T HA 0.680 5.030 4.350 0.000 0.000 0.281 24 T C -0.757 173.918 174.700 -0.042 0.000 1.005 24 T CA -0.312 61.759 62.100 -0.048 0.000 1.025 24 T CB 1.375 70.214 68.868 -0.049 0.000 0.977 24 T HN 0.866 nan 8.240 nan 0.000 0.458 25 V N 6.595 126.490 119.914 -0.031 0.000 2.407 25 V HA 0.462 4.582 4.120 0.000 0.000 0.278 25 V C -0.159 175.927 176.094 -0.014 0.000 1.037 25 V CA -0.802 61.487 62.300 -0.020 0.000 0.900 25 V CB 1.043 32.860 31.823 -0.010 0.000 0.983 25 V HN 0.709 nan 8.190 nan 0.000 0.459 26 I N 5.545 126.108 120.570 -0.012 0.000 2.562 26 I HA 0.410 4.580 4.170 0.000 0.000 0.301 26 I C -0.270 175.859 176.117 0.020 0.000 1.003 26 I CA -1.004 60.291 61.300 -0.009 0.000 1.127 26 I CB 1.708 39.691 38.000 -0.028 0.000 1.304 26 I HN 0.422 nan 8.210 nan 0.000 0.446 27 L N 5.388 126.633 121.223 0.036 0.000 2.426 27 L HA 0.544 4.884 4.340 0.000 0.000 0.255 27 L C 0.446 177.373 176.870 0.095 0.000 1.080 27 L CA -0.361 54.533 54.840 0.090 0.000 0.960 27 L CB 0.351 42.491 42.059 0.135 0.000 1.326 27 L HN 0.657 nan 8.230 nan 0.000 0.441 28 A N 3.490 126.347 122.820 0.062 0.000 3.077 28 A HA 0.561 4.881 4.320 0.000 0.000 0.255 28 A C 1.154 178.835 177.584 0.161 0.000 1.728 28 A CA 0.204 52.252 52.037 0.018 0.000 1.383 28 A CB -1.325 17.717 19.000 0.069 0.000 1.097 28 A HN 0.745 nan 8.150 nan 0.000 0.634 29 G N 1.066 110.111 108.800 0.408 0.000 2.443 29 G HA2 0.297 4.257 3.960 0.000 0.000 0.286 29 G HA3 0.297 4.257 3.960 0.000 0.000 0.286 29 G C -2.530 172.659 174.900 0.483 0.000 1.393 29 G CA -0.814 44.584 45.100 0.497 0.000 1.080 29 G HN 0.393 nan 8.290 nan 0.000 0.566 30 P HA 0.259 nan 4.420 nan 0.000 0.271 30 P C -0.703 176.769 177.300 0.287 0.000 1.220 30 P CA 0.007 63.206 63.100 0.165 0.000 0.768 30 P CB 0.748 32.464 31.700 0.027 0.000 0.848 31 C N 6.825 126.272 119.300 0.244 0.000 2.521 31 C HA 0.302 4.762 4.460 0.000 0.000 0.291 31 C C -2.371 172.697 174.990 0.130 0.000 1.074 31 C CA -1.705 57.466 59.018 0.256 0.000 1.495 31 C CB 0.590 28.461 27.740 0.219 0.000 1.862 31 C HN 0.478 nan 8.230 nan 0.000 0.418 32 P HA 0.028 nan 4.420 nan 0.000 0.269 32 P C 0.208 177.522 177.300 0.023 0.000 1.263 32 P CA 0.387 63.519 63.100 0.052 0.000 0.813 32 P CB 0.472 32.197 31.700 0.042 0.000 0.868 33 V N 6.106 126.016 119.914 -0.006 0.000 2.540 33 V HA 0.086 4.206 4.120 0.000 0.000 0.297 33 V C 0.498 176.487 176.094 -0.174 0.000 1.024 33 V CA 0.432 62.682 62.300 -0.084 0.000 1.105 33 V CB 0.225 31.982 31.823 -0.109 0.000 0.938 33 V HN 0.409 nan 8.190 nan 0.000 0.482 34 V N 4.103 123.870 119.914 -0.244 0.000 2.562 34 V HA 0.654 4.774 4.120 0.000 0.000 0.274 34 V C -0.570 175.222 176.094 -0.505 0.000 1.075 34 V CA 0.288 62.390 62.300 -0.331 0.000 1.204 34 V CB -0.496 31.262 31.823 -0.108 0.000 1.478 34 V HN 1.495 nan 8.190 nan 0.000 0.622 35 Q N 0.265 119.513 119.800 -0.920 0.000 3.661 35 Q HA 0.006 4.346 4.340 0.000 0.000 0.114 35 Q C -1.137 174.614 176.000 -0.414 0.000 0.938 35 Q CA -0.173 55.193 55.803 -0.728 0.000 1.303 35 Q CB -0.004 28.529 28.738 -0.341 0.000 0.991 35 Q HN 0.854 nan 8.270 nan 0.000 0.587 36 R N 1.947 122.267 120.500 -0.300 0.000 2.543 36 R HA 0.536 4.876 4.340 0.000 0.000 0.268 36 R C -0.217 175.973 176.300 -0.182 0.000 1.067 36 R CA -0.507 55.478 56.100 -0.191 0.000 1.142 36 R CB 0.853 31.088 30.300 -0.108 0.000 1.110 36 R HN 0.544 nan 8.270 nan 0.000 0.549 37 R N 1.584 121.939 120.500 -0.242 0.000 3.194 37 R HA 0.135 4.475 4.340 0.000 0.000 0.306 37 R C -0.646 175.449 176.300 -0.342 0.000 1.347 37 R CA -0.259 55.613 56.100 -0.381 0.000 1.540 37 R CB 0.538 30.396 30.300 -0.735 0.000 1.352 37 R HN 0.827 nan 8.270 nan 0.000 0.621 38 T N -1.901 112.545 114.554 -0.180 0.000 2.932 38 T HA 0.120 4.470 4.350 0.000 0.000 0.312 38 T C -1.618 173.023 174.700 -0.098 0.000 1.071 38 T CA -1.005 61.026 62.100 -0.114 0.000 1.128 38 T CB 1.192 70.028 68.868 -0.053 0.000 0.984 38 T HN -0.001 nan 8.240 nan 0.000 0.549 39 P HA -0.103 nan 4.420 nan 0.000 0.219 39 P C 1.342 178.646 177.300 0.007 0.000 1.146 39 P CA 0.899 63.996 63.100 -0.005 0.000 0.808 39 P CB 0.043 31.748 31.700 0.009 0.000 0.779 40 E N 0.300 120.499 120.200 -0.002 0.000 2.479 40 E HA -0.031 4.319 4.350 0.000 0.000 0.193 40 E C 1.065 177.669 176.600 0.007 0.000 1.049 40 E CA 0.508 56.911 56.400 0.006 0.000 0.870 40 E CB -0.194 29.509 29.700 0.005 0.000 0.944 40 E HN 0.435 nan 8.360 nan 0.000 0.492 41 K N -0.750 119.650 120.400 -0.001 0.000 2.558 41 K HA 0.215 4.535 4.320 0.000 0.000 0.215 41 K C 0.391 176.992 176.600 0.003 0.000 1.298 41 K CA -0.174 56.114 56.287 0.002 0.000 1.008 41 K CB 0.794 33.293 32.500 -0.002 0.000 1.073 41 K HN -0.184 nan 8.250 nan 0.000 0.606 42 D N -0.039 120.359 120.400 -0.003 0.000 2.123 42 D HA 0.097 4.737 4.640 0.000 0.000 0.323 42 D C 0.996 177.384 176.300 0.147 0.000 1.075 42 D CA 1.129 55.152 54.000 0.039 0.000 0.892 42 D CB 1.484 42.205 40.800 -0.132 0.000 1.716 42 D HN 0.291 nan 8.370 nan 0.000 0.531 43 G N 1.255 110.102 108.800 0.079 0.000 2.195 43 G HA2 -0.363 3.597 3.960 0.000 0.000 0.246 43 G HA3 -0.363 3.597 3.960 0.000 0.000 0.246 43 G C 0.788 175.812 174.900 0.206 0.000 0.984 43 G CA 1.005 46.183 45.100 0.130 0.000 0.633 43 G HN 0.441 nan 8.290 nan 0.000 0.525 44 Y N -2.240 118.064 120.300 0.006 0.000 2.512 44 Y HA 0.575 5.125 4.550 0.000 0.000 0.268 44 Y C 0.807 176.714 175.900 0.011 0.000 1.102 44 Y CA 0.400 58.506 58.100 0.009 0.000 1.261 44 Y CB 0.113 38.578 38.460 0.009 0.000 1.250 44 Y HN 0.729 nan 8.280 nan 0.000 0.506 45 T N 0.868 115.283 114.554 -0.231 0.000 0.551 45 T HA 0.348 4.698 4.350 0.000 0.000 0.773 45 T C -0.521 174.105 174.700 -0.125 0.000 0.992 45 T CA 0.259 62.266 62.100 -0.155 0.000 4.071 45 T CB -1.179 67.678 68.868 -0.019 0.000 2.299 45 T HN 1.605 nan 8.240 nan 0.000 0.397 46 A N 2.793 125.521 122.820 -0.153 0.000 2.645 46 A HA 0.719 5.039 4.320 0.000 0.000 0.291 46 A C -1.865 175.656 177.584 -0.104 0.000 1.030 46 A CA -0.099 51.906 52.037 -0.054 0.000 0.566 46 A CB 0.811 19.819 19.000 0.013 0.000 1.527 46 A HN 1.731 nan 8.150 nan 0.000 0.684 47 V N 0.990 120.876 119.914 -0.047 0.000 2.737 47 V HA 0.466 4.586 4.120 0.000 0.000 0.298 47 V C -0.498 175.573 176.094 -0.038 0.000 1.163 47 V CA -0.138 62.107 62.300 -0.092 0.000 0.925 47 V CB 1.581 33.323 31.823 -0.134 0.000 1.037 47 V HN 1.022 nan 8.190 nan 0.000 0.433 48 Q N 4.465 124.215 119.800 -0.084 0.000 2.337 48 Q HA 0.575 4.915 4.340 0.000 0.000 0.255 48 Q C -1.640 174.330 176.000 -0.049 0.000 0.997 48 Q CA -0.498 55.277 55.803 -0.048 0.000 0.925 48 Q CB 0.999 29.695 28.738 -0.070 0.000 1.212 48 Q HN 0.604 nan 8.270 nan 0.000 0.436 49 L N 3.873 125.100 121.223 0.007 0.000 2.317 49 L HA 0.632 4.972 4.340 0.000 0.000 0.281 49 L C 0.682 177.588 176.870 0.061 0.000 1.024 49 L CA -0.094 54.767 54.840 0.034 0.000 0.810 49 L CB 1.619 43.721 42.059 0.071 0.000 1.240 49 L HN 0.750 nan 8.230 nan 0.000 0.427 50 G N 0.881 109.728 108.800 0.078 0.000 2.583 50 G HA2 0.713 4.673 3.960 0.000 0.000 0.280 50 G HA3 0.713 4.673 3.960 0.000 0.000 0.280 50 G C -1.501 173.543 174.900 0.240 0.000 1.376 50 G CA -0.249 44.917 45.100 0.111 0.000 1.043 50 G HN 0.480 nan 8.290 nan 0.000 0.538 51 F N -2.960 116.996 119.950 0.010 0.000 2.885 51 F HA 0.367 4.894 4.527 -0.000 0.000 0.331 51 F C -1.077 174.730 175.800 0.012 0.000 1.135 51 F CA -0.713 57.295 58.000 0.013 0.000 0.911 51 F CB 0.458 39.469 39.000 0.018 0.000 1.316 51 F HN 0.904 nan 8.300 nan 0.000 0.454 52 L N 3.091 123.806 121.223 -0.848 0.000 2.813 52 L HA -0.055 4.285 4.340 0.000 0.000 0.698 52 L C -2.411 174.291 176.870 -0.281 0.000 1.303 52 L CA -0.024 54.505 54.840 -0.519 0.000 1.282 52 L CB -1.405 40.629 42.059 -0.043 0.000 2.019 52 L HN 0.507 nan 8.230 nan 0.000 0.903 53 P HA -0.048 nan 4.420 nan 0.000 0.276 53 P C -0.447 176.792 177.300 -0.102 0.000 1.248 53 P CA 1.190 64.188 63.100 -0.170 0.000 0.834 53 P CB 0.218 31.816 31.700 -0.169 0.000 0.888 54 Q N -1.324 118.435 119.800 -0.068 0.000 0.926 54 Q HA -0.325 4.015 4.340 0.000 0.000 0.166 54 Q C -0.773 175.208 176.000 -0.031 0.000 1.146 54 Q CA 0.604 56.382 55.803 -0.042 0.000 0.199 54 Q CB -1.342 27.372 28.738 -0.040 0.000 5.460 54 Q HN 0.691 nan 8.270 nan 0.000 0.304 55 N N -0.299 118.390 118.700 -0.020 0.000 8.359 55 N HA 0.033 4.773 4.740 0.000 0.000 0.061 55 N C -3.037 172.468 175.510 -0.007 0.000 0.799 55 N CA -0.476 52.568 53.050 -0.011 0.000 1.351 55 N CB 0.544 39.026 38.487 -0.008 0.000 1.086 55 N HN 0.431 nan 8.380 nan 0.000 1.447 56 P HA 0.015 nan 4.420 nan 0.000 0.248 56 P C -0.578 176.722 177.300 -0.001 0.000 1.550 56 P CA 0.568 63.666 63.100 -0.003 0.000 1.252 56 P CB -0.322 31.377 31.700 -0.003 0.000 1.869 57 K N 0.825 121.225 120.400 0.000 0.000 2.945 57 K HA -0.266 4.054 4.320 0.000 0.000 0.248 57 K C 0.518 177.120 176.600 0.004 0.000 0.911 57 K CA 0.531 56.820 56.287 0.003 0.000 0.672 57 K CB -1.016 31.486 32.500 0.003 0.000 1.291 57 K HN 0.473 nan 8.250 nan 0.000 0.483 58 R N 0.500 121.002 120.500 0.003 0.000 2.391 58 R HA 0.048 4.388 4.340 0.000 0.000 0.225 58 R C 1.442 177.746 176.300 0.007 0.000 1.079 58 R CA -0.011 56.091 56.100 0.004 0.000 1.147 58 R CB 0.078 30.380 30.300 0.003 0.000 1.103 58 R HN 0.192 nan 8.270 nan 0.000 0.499 59 V N 0.964 120.883 119.914 0.008 0.000 5.164 59 V HA 0.101 4.221 4.120 0.000 0.000 0.266 59 V C 0.105 176.205 176.094 0.010 0.000 1.222 59 V CA 0.548 62.854 62.300 0.010 0.000 0.667 59 V CB 0.740 32.571 31.823 0.013 0.000 1.200 59 V HN 0.658 nan 8.190 nan 0.000 0.347 60 N N -1.882 116.825 118.700 0.012 0.000 3.283 60 N HA 0.088 4.828 4.740 0.000 0.000 0.337 60 N C 0.523 176.041 175.510 0.013 0.000 1.335 60 N CA 0.013 53.070 53.050 0.011 0.000 0.838 60 N CB 0.006 38.499 38.487 0.010 0.000 1.878 60 N HN 0.576 nan 8.380 nan 0.000 0.394 61 R N 0.599 121.106 120.500 0.012 0.000 2.344 61 R HA -0.171 4.169 4.340 0.000 0.000 0.216 61 R C -1.356 174.954 176.300 0.017 0.000 1.089 61 R CA 2.578 58.686 56.100 0.013 0.000 0.804 61 R CB -2.045 28.262 30.300 0.012 0.000 0.929 61 R HN 0.749 nan 8.270 nan 0.000 0.393 62 P HA 0.068 nan 4.420 nan 0.000 0.281 62 P C -0.329 176.986 177.300 0.025 0.000 1.252 62 P CA 0.214 63.326 63.100 0.021 0.000 0.778 62 P CB 1.388 33.097 31.700 0.016 0.000 0.895 63 L N 2.703 123.947 121.223 0.034 0.000 2.749 63 L HA 0.234 4.574 4.340 0.000 0.000 0.242 63 L C 1.285 178.189 176.870 0.057 0.000 1.103 63 L CA 0.263 55.128 54.840 0.041 0.000 0.906 63 L CB -0.377 41.707 42.059 0.040 0.000 1.228 63 L HN 0.434 nan 8.230 nan 0.000 0.517 64 K N 0.549 120.989 120.400 0.067 0.000 3.415 64 K HA -0.238 4.082 4.320 0.000 0.000 0.271 64 K C 1.022 177.707 176.600 0.142 0.000 0.876 64 K CA 0.404 56.749 56.287 0.097 0.000 0.670 64 K CB -1.211 31.319 32.500 0.051 0.000 1.510 64 K HN 0.512 nan 8.250 nan 0.000 0.455 65 G N -0.468 108.416 108.800 0.140 0.000 2.744 65 G HA2 -0.185 3.775 3.960 0.000 0.000 0.211 65 G HA3 -0.185 3.775 3.960 0.000 0.000 0.211 65 G C 0.822 175.835 174.900 0.188 0.000 1.143 65 G CA 0.692 45.870 45.100 0.129 0.000 0.788 65 G HN 0.696 nan 8.290 nan 0.000 0.534 66 H N 0.209 119.354 119.070 0.126 0.000 2.297 66 H HA -0.217 4.339 4.556 0.000 0.000 0.277 66 H C 0.147 175.558 175.328 0.139 0.000 1.141 66 H CA 1.798 57.939 56.048 0.155 0.000 1.159 66 H CB -0.303 29.636 29.762 0.295 0.000 1.378 66 H HN 0.295 nan 8.280 nan 0.000 0.482 67 F N -1.699 118.320 119.950 0.116 0.000 2.397 67 F HA 0.417 4.944 4.527 0.000 0.000 0.331 67 F C 1.471 177.282 175.800 0.018 0.000 1.090 67 F CA -0.245 57.779 58.000 0.039 0.000 1.065 67 F CB 0.800 39.833 39.000 0.054 0.000 1.184 67 F HN 0.219 nan 8.300 nan 0.000 0.499 68 A N 2.788 125.693 122.820 0.141 0.000 1.852 68 A HA -0.285 4.035 4.320 0.000 0.000 0.217 68 A C 2.072 179.712 177.584 0.093 0.000 1.215 68 A CA 2.254 54.338 52.037 0.079 0.000 0.641 68 A CB -0.912 18.114 19.000 0.044 0.000 0.838 68 A HN 0.851 nan 8.150 nan 0.000 0.450 69 K N -0.060 120.406 120.400 0.109 0.000 2.397 69 K HA -0.222 4.098 4.320 0.000 0.000 0.202 69 K C 1.817 178.455 176.600 0.064 0.000 1.043 69 K CA 1.013 57.347 56.287 0.078 0.000 0.934 69 K CB -0.559 31.989 32.500 0.080 0.000 0.743 69 K HN 0.559 nan 8.250 nan 0.000 0.485 70 A N 1.660 124.530 122.820 0.085 0.000 2.093 70 A HA -0.111 4.209 4.320 0.000 0.000 0.222 70 A C 1.454 179.061 177.584 0.040 0.000 1.162 70 A CA 1.111 53.188 52.037 0.067 0.000 0.655 70 A CB -1.203 17.849 19.000 0.086 0.000 0.805 70 A HN 0.425 nan 8.150 nan 0.000 0.461 71 G N -0.562 108.258 108.800 0.034 0.000 2.866 71 G HA2 0.081 4.041 3.960 0.000 0.000 0.339 71 G HA3 0.081 4.041 3.960 0.000 0.000 0.339 71 G C 0.773 175.678 174.900 0.008 0.000 0.181 71 G CA 0.490 45.600 45.100 0.017 0.000 1.226 71 G HN 1.354 nan 8.290 nan 0.000 0.395 72 V N 0.374 120.293 119.914 0.009 0.000 1.760 72 V HA -0.371 3.749 4.120 0.000 0.000 0.061 72 V C 0.959 177.055 176.094 0.003 0.000 0.458 72 V CA 2.643 64.945 62.300 0.003 0.000 1.448 72 V CB -2.328 29.492 31.823 -0.005 0.000 1.714 72 V HN 1.905 nan 8.190 nan 0.000 0.815 73 E N -1.025 119.179 120.200 0.007 0.000 8.052 73 E HA -0.153 4.197 4.350 0.000 0.000 0.466 73 E C -1.849 174.748 176.600 -0.005 0.000 0.765 73 E CA 0.919 57.324 56.400 0.008 0.000 1.332 73 E CB -0.053 29.656 29.700 0.015 0.000 0.986 73 E HN 0.549 nan 8.360 nan 0.000 0.275 74 P HA 0.096 nan 4.420 nan 0.000 0.282 74 P C 0.448 177.752 177.300 0.007 0.000 1.249 74 P CA -0.475 62.617 63.100 -0.013 0.000 0.806 74 P CB 1.325 33.028 31.700 0.006 0.000 0.984 75 V N 4.163 124.076 119.914 -0.001 0.000 2.245 75 V HA -0.179 3.941 4.120 0.000 0.000 0.233 75 V C 1.757 177.876 176.094 0.041 0.000 1.028 75 V CA 1.600 63.909 62.300 0.016 0.000 0.991 75 V CB -1.192 30.638 31.823 0.011 0.000 0.640 75 V HN 0.575 nan 8.190 nan 0.000 0.461 76 R N 0.405 120.947 120.500 0.070 0.000 5.010 76 R HA 0.102 4.442 4.340 0.000 0.000 0.175 76 R C 0.718 177.075 176.300 0.095 0.000 2.216 76 R CA -0.053 56.101 56.100 0.089 0.000 1.778 76 R CB -1.297 29.079 30.300 0.126 0.000 1.310 76 R HN 0.407 nan 8.270 nan 0.000 0.814 77 I N -0.609 120.000 120.570 0.066 0.000 4.906 77 I HA -0.467 3.703 4.170 0.000 0.000 0.038 77 I C 0.623 176.784 176.117 0.072 0.000 0.636 77 I CA 1.386 62.719 61.300 0.056 0.000 0.319 77 I CB -0.675 37.348 38.000 0.038 0.000 0.383 77 I HN 0.211 nan 8.210 nan 0.000 0.178 78 L N -0.968 120.287 121.223 0.052 0.000 2.309 78 L HA 0.844 5.184 4.340 0.000 0.000 0.261 78 L C -0.645 176.249 176.870 0.039 0.000 1.021 78 L CA -0.840 54.030 54.840 0.050 0.000 0.823 78 L CB 1.660 43.735 42.059 0.028 0.000 1.366 78 L HN 0.275 nan 8.230 nan 0.000 0.423 79 R N -0.331 120.192 120.500 0.037 0.000 2.626 79 R HA 0.462 4.802 4.340 0.000 0.000 0.274 79 R C -1.249 175.076 176.300 0.042 0.000 1.031 79 R CA -0.633 55.487 56.100 0.034 0.000 0.898 79 R CB 2.057 32.372 30.300 0.024 0.000 1.222 79 R HN 0.673 nan 8.270 nan 0.000 0.455 80 E N 2.344 122.576 120.200 0.055 0.000 2.342 80 E HA 0.267 4.617 4.350 0.000 0.000 0.257 80 E C 0.330 176.983 176.600 0.089 0.000 1.150 80 E CA -0.397 56.049 56.400 0.076 0.000 0.926 80 E CB 0.857 30.630 29.700 0.121 0.000 1.074 80 E HN 0.320 nan 8.360 nan 0.000 0.449 81 I N 0.872 121.514 120.570 0.120 0.000 4.225 81 I HA 0.114 4.284 4.170 0.000 0.000 0.327 81 I C -0.162 176.047 176.117 0.153 0.000 1.422 81 I CA -0.106 61.273 61.300 0.132 0.000 1.150 81 I CB -0.379 37.732 38.000 0.185 0.000 1.192 81 I HN 0.481 nan 8.210 nan 0.000 0.440 82 R N 2.304 122.905 120.500 0.169 0.000 1.711 82 R HA -0.245 4.095 4.340 0.000 0.000 0.305 82 R C -0.154 176.251 176.300 0.176 0.000 1.357 82 R CA 1.060 57.269 56.100 0.182 0.000 1.372 82 R CB -0.826 29.568 30.300 0.157 0.000 3.682 82 R HN 0.458 nan 8.270 nan 0.000 0.359 83 D N -0.393 120.101 120.400 0.156 0.000 2.702 83 D HA -0.248 4.392 4.640 0.000 0.000 0.233 83 D C -0.206 176.223 176.300 0.216 0.000 1.164 83 D CA 1.765 55.849 54.000 0.140 0.000 0.638 83 D CB -1.052 39.817 40.800 0.115 0.000 1.041 83 D HN 0.440 nan 8.370 nan 0.000 0.422 84 F N 0.683 120.637 119.950 0.006 0.000 2.573 84 F HA 0.402 4.929 4.527 0.000 0.000 0.316 84 F C -1.296 174.492 175.800 -0.020 0.000 1.148 84 F CA -1.085 56.912 58.000 -0.005 0.000 0.940 84 F CB 1.491 40.489 39.000 -0.003 0.000 1.214 84 F HN -0.148 nan 8.300 nan 0.000 0.448 85 N N 8.057 126.456 118.700 -0.503 0.000 2.577 85 N HA 0.367 5.107 4.740 0.000 0.000 0.275 85 N C -3.062 172.111 175.510 -0.562 0.000 1.091 85 N CA -1.179 51.569 53.050 -0.503 0.000 0.843 85 N CB 2.225 40.585 38.487 -0.212 0.000 1.295 85 N HN 0.442 nan 8.380 nan 0.000 0.530 86 P HA 0.296 nan 4.420 nan 0.000 0.284 86 P C -0.631 176.552 177.300 -0.194 0.000 1.292 86 P CA -0.321 62.531 63.100 -0.414 0.000 0.800 86 P CB 0.949 32.386 31.700 -0.437 0.000 1.188 87 E N -0.199 119.938 120.200 -0.105 0.000 1.999 87 E HA 0.198 4.548 4.350 0.000 0.000 0.296 87 E C 0.648 177.224 176.600 -0.040 0.000 1.187 87 E CA -0.550 55.818 56.400 -0.054 0.000 1.229 87 E CB -1.366 28.317 29.700 -0.028 0.000 1.131 87 E HN 0.587 nan 8.360 nan 0.000 0.478 88 G N 3.187 111.958 108.800 -0.049 0.000 2.859 88 G HA2 -0.208 3.752 3.960 0.000 0.000 0.327 88 G HA3 -0.208 3.752 3.960 0.000 0.000 0.327 88 G C -0.145 174.775 174.900 0.033 0.000 0.283 88 G CA 0.850 45.943 45.100 -0.011 0.000 1.236 88 G HN 0.658 nan 8.290 nan 0.000 0.291 89 D N 0.563 120.974 120.400 0.018 0.000 3.595 89 D HA 0.274 4.914 4.640 0.000 0.000 0.253 89 D C 0.195 176.512 176.300 0.029 0.000 1.395 89 D CA 0.415 54.436 54.000 0.035 0.000 0.820 89 D CB -0.557 40.259 40.800 0.027 0.000 1.431 89 D HN 0.430 nan 8.370 nan 0.000 0.690 90 T N -0.931 113.641 114.554 0.030 0.000 0.541 90 T HA -0.074 4.276 4.350 0.000 0.000 0.774 90 T C -0.472 174.253 174.700 0.041 0.000 0.992 90 T CA 0.107 62.231 62.100 0.040 0.000 4.077 90 T CB -0.358 68.535 68.868 0.042 0.000 2.303 90 T HN 0.248 nan 8.240 nan 0.000 0.398 91 V N 3.489 123.442 119.914 0.064 0.000 2.656 91 V HA 0.877 4.997 4.120 0.000 0.000 0.307 91 V C 0.398 176.532 176.094 0.066 0.000 1.051 91 V CA 0.016 62.356 62.300 0.066 0.000 0.893 91 V CB 2.377 34.262 31.823 0.104 0.000 0.999 91 V HN 1.354 nan 8.190 nan 0.000 0.426 92 T N 0.239 114.812 114.554 0.032 0.000 2.883 92 T HA 0.439 4.789 4.350 0.000 0.000 0.301 92 T C 0.835 175.527 174.700 -0.013 0.000 1.158 92 T CA -0.520 61.602 62.100 0.036 0.000 1.007 92 T CB 1.553 70.451 68.868 0.049 0.000 1.186 92 T HN 0.163 nan 8.240 nan 0.000 0.499 93 V N 1.222 121.146 119.914 0.018 0.000 2.549 93 V HA -0.305 3.815 4.120 0.000 0.000 0.268 93 V C 2.602 178.685 176.094 -0.018 0.000 1.138 93 V CA 2.429 64.745 62.300 0.027 0.000 1.133 93 V CB -1.254 30.620 31.823 0.085 0.000 0.704 93 V HN 0.987 nan 8.190 nan 0.000 0.474 94 E N -0.645 119.542 120.200 -0.021 0.000 2.208 94 E HA -0.290 4.060 4.350 0.000 0.000 0.202 94 E C 2.060 178.616 176.600 -0.073 0.000 1.014 94 E CA 1.704 58.091 56.400 -0.023 0.000 0.819 94 E CB -0.331 29.361 29.700 -0.014 0.000 0.735 94 E HN 0.558 nan 8.360 nan 0.000 0.469 95 I N 0.525 120.980 120.570 -0.192 0.000 2.087 95 I HA -0.271 3.899 4.170 0.000 0.000 0.240 95 I C 0.914 176.810 176.117 -0.369 0.000 1.054 95 I CA 1.453 62.518 61.300 -0.391 0.000 1.311 95 I CB -0.389 37.143 38.000 -0.779 0.000 1.024 95 I HN -0.071 nan 8.210 nan 0.000 0.402 96 F N 1.240 121.183 119.950 -0.013 0.000 2.394 96 F HA 0.389 4.916 4.527 0.000 0.000 0.340 96 F C 0.601 176.396 175.800 -0.008 0.000 1.105 96 F CA -0.899 57.089 58.000 -0.020 0.000 1.124 96 F CB 0.285 39.266 39.000 -0.032 0.000 1.145 96 F HN -0.221 nan 8.300 nan 0.000 0.505 97 K N 3.426 123.937 120.400 0.186 0.000 2.235 97 K HA 0.366 4.686 4.320 0.000 0.000 0.266 97 K C -2.688 173.959 176.600 0.079 0.000 0.980 97 K CA -2.029 54.318 56.287 0.101 0.000 0.849 97 K CB 1.405 33.946 32.500 0.068 0.000 1.098 97 K HN 0.219 nan 8.250 nan 0.000 0.445 98 P HA -0.098 nan 4.420 nan 0.000 0.259 98 P C 0.706 178.017 177.300 0.019 0.000 1.163 98 P CA 1.170 64.288 63.100 0.030 0.000 0.760 98 P CB 0.317 32.032 31.700 0.025 0.000 0.762 99 G N 1.835 110.637 108.800 0.002 0.000 2.229 99 G HA2 -0.165 3.795 3.960 0.000 0.000 0.189 99 G HA3 -0.165 3.795 3.960 0.000 0.000 0.189 99 G C 0.291 175.187 174.900 -0.008 0.000 1.000 99 G CA -0.351 44.748 45.100 -0.002 0.000 0.663 99 G HN 0.506 nan 8.290 nan 0.000 0.493 100 E N 0.067 120.263 120.200 -0.007 0.000 3.196 100 E HA 0.683 5.033 4.350 0.000 0.000 0.268 100 E C 0.517 177.083 176.600 -0.057 0.000 1.430 100 E CA -0.286 56.106 56.400 -0.013 0.000 1.176 100 E CB 0.361 30.074 29.700 0.022 0.000 1.228 100 E HN 0.237 nan 8.360 nan 0.000 0.730 101 R N 0.137 120.593 120.500 -0.073 0.000 2.604 101 R HA 0.434 4.774 4.340 0.000 0.000 0.281 101 R C -1.141 175.074 176.300 -0.143 0.000 1.020 101 R CA -0.577 55.464 56.100 -0.099 0.000 0.899 101 R CB 1.564 31.829 30.300 -0.059 0.000 1.205 101 R HN 0.411 nan 8.270 nan 0.000 0.450 102 V N -2.020 117.781 119.914 -0.188 0.000 3.130 102 V HA 0.618 4.738 4.120 0.000 0.000 0.310 102 V C -1.033 174.971 176.094 -0.151 0.000 1.158 102 V CA -1.044 61.124 62.300 -0.221 0.000 1.029 102 V CB 2.902 34.467 31.823 -0.430 0.000 1.057 102 V HN 0.548 nan 8.190 nan 0.000 0.436 103 D N 1.574 121.900 120.400 -0.124 0.000 2.381 103 D HA 0.569 5.209 4.640 0.000 0.000 0.235 103 D C -0.667 175.579 176.300 -0.090 0.000 1.068 103 D CA -0.028 53.920 54.000 -0.086 0.000 0.832 103 D CB 2.008 42.774 40.800 -0.056 0.000 1.101 103 D HN 0.526 nan 8.370 nan 0.000 0.515 104 V N 2.420 122.282 119.914 -0.086 0.000 2.394 104 V HA 0.324 4.444 4.120 0.000 0.000 0.282 104 V C 0.651 176.711 176.094 -0.057 0.000 1.031 104 V CA -0.337 61.915 62.300 -0.080 0.000 0.881 104 V CB 1.734 33.504 31.823 -0.088 0.000 0.982 104 V HN 0.438 nan 8.190 nan 0.000 0.451 105 T N 4.190 118.715 114.554 -0.049 0.000 2.829 105 T HA 0.704 5.054 4.350 0.000 0.000 0.282 105 T C 0.492 175.169 174.700 -0.038 0.000 0.990 105 T CA 0.171 62.250 62.100 -0.036 0.000 1.028 105 T CB 1.615 70.467 68.868 -0.027 0.000 0.951 105 T HN 0.977 nan 8.240 nan 0.000 0.460 106 G N 1.069 109.849 108.800 -0.032 0.000 3.247 106 G HA2 0.641 4.601 3.960 0.000 0.000 0.199 106 G HA3 0.641 4.601 3.960 0.000 0.000 0.199 106 G C -1.081 173.803 174.900 -0.026 0.000 1.172 106 G CA -0.661 44.419 45.100 -0.033 0.000 0.844 106 G HN 0.572 nan 8.290 nan 0.000 0.619 107 T N 1.165 115.701 114.554 -0.030 0.000 3.318 107 T HA 0.424 4.774 4.350 0.000 0.000 0.304 107 T C 0.075 174.747 174.700 -0.046 0.000 1.051 107 T CA 0.037 62.120 62.100 -0.028 0.000 1.546 107 T CB 0.230 69.087 68.868 -0.019 0.000 0.875 107 T HN 1.214 nan 8.240 nan 0.000 0.578 108 S N 2.346 118.012 115.700 -0.056 0.000 2.952 108 S HA -0.104 4.366 4.470 0.000 0.000 0.351 108 S C 0.303 174.829 174.600 -0.123 0.000 1.211 108 S CA -0.055 58.089 58.200 -0.094 0.000 1.002 108 S CB -0.028 63.107 63.200 -0.110 0.000 0.702 108 S HN 0.585 nan 8.310 nan 0.000 0.495 109 K N 2.560 122.877 120.400 -0.140 0.000 2.511 109 K HA 0.143 4.463 4.320 0.000 0.000 0.280 109 K C 0.949 177.420 176.600 -0.216 0.000 1.008 109 K CA 0.624 56.822 56.287 -0.149 0.000 1.050 109 K CB -0.008 32.406 32.500 -0.144 0.000 0.889 109 K HN 0.798 nan 8.250 nan 0.000 0.484 110 G N 2.692 111.376 108.800 -0.194 0.000 2.360 110 G HA2 0.034 3.994 3.960 0.000 0.000 0.279 110 G HA3 0.034 3.994 3.960 0.000 0.000 0.279 110 G C 0.333 175.068 174.900 -0.274 0.000 1.189 110 G CA -0.501 44.441 45.100 -0.265 0.000 0.941 110 G HN 0.555 nan 8.290 nan 0.000 0.445 111 R N 1.633 121.913 120.500 -0.365 0.000 2.313 111 R HA 0.327 4.667 4.340 0.000 0.000 0.199 111 R C 1.680 177.891 176.300 -0.149 0.000 0.958 111 R CA 0.835 56.763 56.100 -0.287 0.000 1.047 111 R CB -0.037 29.996 30.300 -0.446 0.000 0.955 111 R HN 0.988 nan 8.270 nan 0.000 0.481 112 G N 0.692 109.392 108.800 -0.168 0.000 2.660 112 G HA2 -0.320 3.640 3.960 0.000 0.000 0.215 112 G HA3 -0.320 3.640 3.960 0.000 0.000 0.215 112 G C -0.457 174.488 174.900 0.074 0.000 1.345 112 G CA -0.387 44.677 45.100 -0.059 0.000 0.877 112 G HN 0.308 nan 8.290 nan 0.000 0.549 113 F N 2.483 122.415 119.950 -0.030 0.000 2.662 113 F HA 0.483 5.010 4.527 0.000 0.000 0.365 113 F C 1.290 177.092 175.800 0.004 0.000 1.222 113 F CA -0.166 57.843 58.000 0.016 0.000 1.315 113 F CB -0.710 38.305 39.000 0.025 0.000 1.711 113 F HN 0.843 nan 8.300 nan 0.000 0.651 114 A N 3.410 126.416 122.820 0.309 0.000 2.488 114 A HA 0.431 4.751 4.320 0.000 0.000 0.249 114 A C 0.749 178.391 177.584 0.098 0.000 1.083 114 A CA 0.232 52.362 52.037 0.154 0.000 0.768 114 A CB 0.075 19.215 19.000 0.233 0.000 1.017 114 A HN 0.754 nan 8.150 nan 0.000 0.496 115 G N 0.348 109.122 108.800 -0.042 0.000 2.621 115 G HA2 0.432 4.392 3.960 0.000 0.000 0.271 115 G HA3 0.432 4.392 3.960 0.000 0.000 0.271 115 G C 0.278 175.109 174.900 -0.115 0.000 1.236 115 G CA -0.037 45.012 45.100 -0.085 0.000 0.958 115 G HN 1.241 nan 8.290 nan 0.000 0.512 116 V N 1.199 121.033 119.914 -0.133 0.000 2.963 116 V HA 0.423 4.543 4.120 0.000 0.000 0.306 116 V C 0.698 176.669 176.094 -0.206 0.000 1.077 116 V CA 0.747 62.894 62.300 -0.257 0.000 1.124 116 V CB 0.746 32.289 31.823 -0.466 0.000 0.987 116 V HN 1.261 nan 8.190 nan 0.000 0.487 117 M N 5.039 124.516 119.600 -0.204 0.000 3.592 117 M HA -0.141 4.339 4.480 0.000 0.000 0.168 117 M C -0.010 176.248 176.300 -0.070 0.000 1.409 117 M CA 1.570 56.840 55.300 -0.050 0.000 0.949 117 M CB -1.281 31.330 32.600 0.018 0.000 1.330 117 M HN 1.114 nan 8.290 nan 0.000 0.531 118 K N -0.397 119.939 120.400 -0.106 0.000 1.590 118 K HA -0.072 4.248 4.320 0.000 0.000 0.192 118 K C 0.749 177.199 176.600 -0.249 0.000 2.413 118 K CA 0.171 56.420 56.287 -0.063 0.000 1.241 118 K CB -0.508 31.984 32.500 -0.014 0.000 2.675 118 K HN 0.481 nan 8.250 nan 0.000 0.314 119 R N 0.663 120.862 120.500 -0.501 0.000 2.151 119 R HA -0.060 4.280 4.340 0.000 0.000 0.220 119 R C 1.309 176.927 176.300 -1.137 0.000 1.120 119 R CA 2.532 57.915 56.100 -1.194 0.000 0.882 119 R CB -0.665 29.004 30.300 -1.051 0.000 0.806 119 R HN 0.487 nan 8.270 nan 0.000 0.440 120 W N 0.148 121.209 121.300 -0.398 0.000 3.239 120 W HA 0.214 4.874 4.660 -0.000 0.000 0.348 120 W C 0.083 176.589 176.519 -0.022 0.000 1.183 120 W CA -0.228 56.980 57.345 -0.227 0.000 1.819 120 W CB -0.196 29.116 29.460 -0.246 0.000 1.091 120 W HN 0.441 nan 8.180 nan 0.000 0.629 121 N N -1.800 116.945 118.700 0.074 0.000 2.909 121 N HA -0.231 4.509 4.740 0.000 0.000 0.242 121 N C -0.197 175.500 175.510 0.312 0.000 0.975 121 N CA 0.702 53.846 53.050 0.157 0.000 0.921 121 N CB -2.027 36.551 38.487 0.151 0.000 1.112 121 N HN -0.080 nan 8.380 nan 0.000 0.581 122 F N 0.656 120.674 119.950 0.113 0.000 2.657 122 F HA 0.033 4.560 4.527 0.000 0.000 0.354 122 F C 1.999 177.840 175.800 0.068 0.000 1.148 122 F CA 0.115 58.170 58.000 0.091 0.000 1.368 122 F CB -0.092 38.967 39.000 0.098 0.000 1.036 122 F HN 0.186 nan 8.300 nan 0.000 0.619 123 A N 2.197 125.157 122.820 0.234 0.000 2.206 123 A HA 0.376 4.696 4.320 0.000 0.000 0.211 123 A C 1.650 179.322 177.584 0.146 0.000 1.158 123 A CA 0.786 52.911 52.037 0.147 0.000 0.761 123 A CB -1.190 17.865 19.000 0.091 0.000 0.801 123 A HN 1.384 nan 8.150 nan 0.000 0.473 124 G N -1.304 107.610 108.800 0.192 0.000 2.566 124 G HA2 0.191 4.151 3.960 0.000 0.000 0.280 124 G HA3 0.191 4.151 3.960 0.000 0.000 0.280 124 G C 0.506 175.495 174.900 0.149 0.000 1.225 124 G CA -0.060 45.145 45.100 0.174 0.000 0.966 124 G HN 1.763 nan 8.290 nan 0.000 0.560 125 G N -1.545 107.351 108.800 0.160 0.000 2.725 125 G HA2 0.729 4.689 3.960 0.000 0.000 0.288 125 G HA3 0.729 4.689 3.960 0.000 0.000 0.288 125 G C -3.112 171.896 174.900 0.181 0.000 1.399 125 G CA -0.334 44.859 45.100 0.156 0.000 0.859 125 G HN 0.660 nan 8.290 nan 0.000 0.479 126 P HA 0.035 nan 4.420 nan 0.000 0.245 126 P C 0.020 177.401 177.300 0.135 0.000 1.123 126 P CA 0.389 63.586 63.100 0.162 0.000 0.853 126 P CB 0.372 32.183 31.700 0.185 0.000 0.786 127 D N 0.574 120.974 120.400 0.000 0.000 2.315 127 D HA -0.111 4.529 4.640 0.000 0.000 0.211 127 D C 1.061 177.228 176.300 -0.221 0.000 0.977 127 D CA 1.314 55.189 54.000 -0.208 0.000 0.894 127 D CB 0.163 40.878 40.800 -0.141 0.000 0.910 127 D HN 0.445 nan 8.370 nan 0.000 0.490 128 S N -3.255 112.406 115.700 -0.065 0.000 2.819 128 S HA 0.489 4.959 4.470 0.000 0.000 0.299 128 S C 0.333 174.972 174.600 0.064 0.000 1.192 128 S CA -0.086 58.073 58.200 -0.068 0.000 0.847 128 S CB 1.585 64.652 63.200 -0.221 0.000 1.224 128 S HN 0.250 nan 8.310 nan 0.000 0.537 129 H N -0.328 118.769 119.070 0.047 0.000 4.793 129 H HA -0.200 4.356 4.556 0.000 0.000 0.067 129 H C 0.938 176.306 175.328 0.066 0.000 0.575 129 H CA 1.634 57.710 56.048 0.047 0.000 1.074 129 H CB -1.673 28.112 29.762 0.038 0.000 0.820 129 H HN 1.115 nan 8.280 nan 0.000 0.816 130 G N 1.852 110.800 108.800 0.247 0.000 2.363 130 G HA2 0.392 4.352 3.960 0.000 0.000 0.285 130 G HA3 0.392 4.352 3.960 0.000 0.000 0.285 130 G C 0.504 175.514 174.900 0.184 0.000 1.084 130 G CA 0.469 45.676 45.100 0.178 0.000 1.216 130 G HN 0.717 nan 8.290 nan 0.000 0.429 131 A N 3.038 125.938 122.820 0.133 0.000 2.662 131 A HA 0.407 4.727 4.320 0.000 0.000 0.234 131 A C 1.614 179.262 177.584 0.106 0.000 1.851 131 A CA 1.099 53.212 52.037 0.127 0.000 0.877 131 A CB -0.498 18.565 19.000 0.105 0.000 1.697 131 A HN 0.976 nan 8.150 nan 0.000 0.700 132 H N -1.292 117.770 119.070 -0.014 0.000 1.586 132 H HA -0.246 4.310 4.556 0.000 0.000 0.090 132 H C 0.051 175.326 175.328 -0.089 0.000 0.625 132 H CA 2.628 58.650 56.048 -0.043 0.000 1.891 132 H CB -0.434 29.300 29.762 -0.047 0.000 2.243 132 H HN 0.623 nan 8.280 nan 0.000 0.959 133 K N -1.122 119.175 120.400 -0.172 0.000 2.360 133 K HA 0.103 4.423 4.320 0.000 0.000 0.199 133 K C -1.082 175.359 176.600 -0.264 0.000 1.755 133 K CA 0.672 56.785 56.287 -0.291 0.000 0.668 133 K CB -0.272 32.061 32.500 -0.278 0.000 1.379 133 K HN 0.334 nan 8.250 nan 0.000 0.358 134 I N -1.322 119.045 120.570 -0.338 0.000 2.798 134 I HA 0.235 4.405 4.170 0.000 0.000 0.323 134 I C 0.376 176.504 176.117 0.018 0.000 1.468 134 I CA -0.303 60.970 61.300 -0.044 0.000 0.800 134 I CB -0.839 37.109 38.000 -0.086 0.000 2.090 134 I HN 0.249 nan 8.210 nan 0.000 0.584 135 H N 2.255 121.414 119.070 0.147 0.000 2.395 135 H HA 0.210 4.766 4.556 0.000 0.000 0.299 135 H C 0.838 176.218 175.328 0.086 0.000 1.070 135 H CA 1.148 57.253 56.048 0.096 0.000 1.356 135 H CB 0.387 30.184 29.762 0.059 0.000 1.401 135 H HN 0.514 nan 8.280 nan 0.000 0.524 136 R N 0.430 121.028 120.500 0.163 0.000 2.613 136 R HA 0.126 4.466 4.340 0.000 0.000 0.361 136 R C -0.024 176.273 176.300 -0.004 0.000 1.072 136 R CA -0.189 55.952 56.100 0.067 0.000 1.089 136 R CB 0.742 31.044 30.300 0.005 0.000 1.343 136 R HN 0.259 nan 8.270 nan 0.000 0.571 137 H N 1.276 120.388 119.070 0.069 0.000 2.597 137 H HA 0.096 4.652 4.556 0.000 0.000 0.370 137 H C -1.287 174.126 175.328 0.141 0.000 1.281 137 H CA -1.114 54.977 56.048 0.072 0.000 1.422 137 H CB 1.307 31.090 29.762 0.035 0.000 1.524 137 H HN -0.043 nan 8.280 nan 0.000 0.607 138 P HA 0.079 nan 4.420 nan 0.000 0.234 138 P C 0.802 178.253 177.300 0.251 0.000 1.175 138 P CA 1.180 64.507 63.100 0.379 0.000 0.801 138 P CB 1.200 33.113 31.700 0.354 0.000 0.891 139 G N 0.631 109.543 108.800 0.187 0.000 2.523 139 G HA2 -0.249 3.711 3.960 0.000 0.000 0.271 139 G HA3 -0.249 3.711 3.960 0.000 0.000 0.271 139 G C -0.112 174.826 174.900 0.064 0.000 1.146 139 G CA 0.147 45.301 45.100 0.090 0.000 0.961 139 G HN 0.578 nan 8.290 nan 0.000 0.549 140 S N 0.355 116.073 115.700 0.030 0.000 2.586 140 S HA 0.612 5.082 4.470 0.000 0.000 0.274 140 S C 1.578 176.188 174.600 0.015 0.000 1.281 140 S CA 0.323 58.531 58.200 0.012 0.000 1.035 140 S CB 0.860 64.055 63.200 -0.008 0.000 0.962 140 S HN 1.513 nan 8.310 nan 0.000 0.512 141 I N 1.693 122.265 120.570 0.004 0.000 4.124 141 I HA 0.516 4.686 4.170 0.000 0.000 0.311 141 I C 0.877 176.956 176.117 -0.064 0.000 1.259 141 I CA -0.219 61.079 61.300 -0.004 0.000 1.315 141 I CB -0.166 37.839 38.000 0.008 0.000 1.223 141 I HN 0.639 nan 8.210 nan 0.000 0.441 142 G N 0.773 109.523 108.800 -0.083 0.000 3.302 142 G HA2 0.491 4.452 3.960 0.000 0.000 0.170 142 G HA3 0.491 4.452 3.960 0.000 0.000 0.170 142 G C -0.720 174.125 174.900 -0.090 0.000 1.119 142 G CA -0.289 44.721 45.100 -0.150 0.000 0.826 142 G HN 0.319 nan 8.290 nan 0.000 0.646 143 N N -2.204 116.441 118.700 -0.091 0.000 2.431 143 N HA 0.414 5.154 4.740 0.000 0.000 0.137 143 N C 0.287 175.772 175.510 -0.043 0.000 1.797 143 N CA -0.834 52.188 53.050 -0.047 0.000 1.247 143 N CB 0.895 39.364 38.487 -0.029 0.000 1.489 143 N HN 0.075 nan 8.380 nan 0.000 0.312 144 R N 0.784 121.263 120.500 -0.035 0.000 3.096 144 R HA 0.386 4.726 4.340 0.000 0.000 0.138 144 R C 1.009 177.291 176.300 -0.031 0.000 1.088 144 R CA -0.474 55.608 56.100 -0.030 0.000 0.652 144 R CB -0.686 29.602 30.300 -0.019 0.000 1.179 144 R HN 0.104 nan 8.270 nan 0.000 0.404 145 K N 1.165 121.552 120.400 -0.022 0.000 2.034 145 K HA -0.101 4.219 4.320 0.000 0.000 0.214 145 K C 0.499 177.087 176.600 -0.020 0.000 1.051 145 K CA 1.928 58.204 56.287 -0.020 0.000 0.931 145 K CB -0.577 31.915 32.500 -0.013 0.000 0.715 145 K HN 0.720 nan 8.250 nan 0.000 0.446 146 T N -0.799 113.746 114.554 -0.015 0.000 2.797 146 T HA 0.339 4.689 4.350 0.000 0.000 0.279 146 T C -1.551 173.144 174.700 -0.009 0.000 0.991 146 T CA -1.646 60.448 62.100 -0.009 0.000 0.979 146 T CB 2.164 71.032 68.868 0.001 0.000 0.943 146 T HN -0.045 nan 8.240 nan 0.000 0.444 147 P HA 0.111 nan 4.420 nan 0.000 0.226 147 P C 1.174 178.448 177.300 -0.043 0.000 1.153 147 P CA 0.872 63.961 63.100 -0.017 0.000 0.777 147 P CB -0.471 31.224 31.700 -0.008 0.000 0.794 148 G N 1.544 110.306 108.800 -0.064 0.000 2.273 148 G HA2 -0.254 3.706 3.960 0.000 0.000 0.280 148 G HA3 -0.254 3.706 3.960 0.000 0.000 0.280 148 G C 0.093 174.948 174.900 -0.075 0.000 1.047 148 G CA 0.457 45.520 45.100 -0.062 0.000 0.869 148 G HN 0.769 nan 8.290 nan 0.000 0.502 149 R N -2.635 117.792 120.500 -0.121 0.000 2.733 149 R HA 0.723 5.063 4.340 0.000 0.000 0.272 149 R C -1.126 175.031 176.300 -0.238 0.000 1.029 149 R CA -0.973 55.051 56.100 -0.127 0.000 0.888 149 R CB 1.117 31.366 30.300 -0.085 0.000 1.251 149 R HN 0.342 nan 8.270 nan 0.000 0.464 150 V N 1.787 121.578 119.914 -0.204 0.000 2.483 150 V HA 0.357 4.477 4.120 0.000 0.000 0.295 150 V C -0.248 175.718 176.094 -0.213 0.000 1.035 150 V CA -0.858 61.272 62.300 -0.285 0.000 0.896 150 V CB 0.823 32.563 31.823 -0.138 0.000 0.986 150 V HN 0.535 nan 8.190 nan 0.000 0.447 151 Y N 2.273 122.562 120.300 -0.020 0.000 2.341 151 Y HA 0.036 4.586 4.550 0.000 0.000 0.357 151 Y C 1.475 177.358 175.900 -0.027 0.000 1.261 151 Y CA 0.156 58.241 58.100 -0.026 0.000 1.547 151 Y CB 0.101 38.539 38.460 -0.036 0.000 1.363 151 Y HN 0.564 nan 8.280 nan 0.000 0.692 152 K N 0.070 120.571 120.400 0.169 0.000 2.190 152 K HA 0.149 4.469 4.320 0.000 0.000 0.202 152 K C 2.072 178.692 176.600 0.033 0.000 1.045 152 K CA 0.980 57.309 56.287 0.070 0.000 0.976 152 K CB -0.569 31.959 32.500 0.047 0.000 0.849 152 K HN 0.809 nan 8.250 nan 0.000 0.468 153 G N 0.910 109.718 108.800 0.013 0.000 2.559 153 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 153 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 153 G C 0.148 174.992 174.900 -0.093 0.000 1.126 153 G CA -0.010 45.063 45.100 -0.045 0.000 0.778 153 G HN 0.204 nan 8.290 nan 0.000 0.543 154 K N 0.984 121.370 120.400 -0.023 0.000 2.526 154 K HA -0.151 4.169 4.320 0.000 0.000 0.267 154 K C 0.094 176.589 176.600 -0.175 0.000 1.009 154 K CA 0.754 57.018 56.287 -0.037 0.000 1.120 154 K CB 0.092 32.608 32.500 0.027 0.000 0.797 154 K HN 0.193 nan 8.250 nan 0.000 0.476 155 K N 4.969 125.214 120.400 -0.258 0.000 2.248 155 K HA 0.336 4.656 4.320 0.000 0.000 0.281 155 K C -0.164 176.318 176.600 -0.197 0.000 1.054 155 K CA -0.148 55.766 56.287 -0.622 0.000 0.903 155 K CB 0.874 32.788 32.500 -0.977 0.000 1.077 155 K HN 0.515 nan 8.250 nan 0.000 0.474 156 M N 0.895 120.485 119.600 -0.016 0.000 3.223 156 M HA 0.422 4.902 4.480 0.000 0.000 0.282 156 M C -0.169 176.293 176.300 0.269 0.000 1.346 156 M CA -1.017 54.360 55.300 0.127 0.000 0.789 156 M CB 1.066 33.739 32.600 0.120 0.000 1.724 156 M HN 0.603 nan 8.290 nan 0.000 0.447 157 A N 0.407 123.357 122.820 0.216 0.000 2.264 157 A HA 0.595 4.915 4.320 0.000 0.000 0.291 157 A C 0.520 178.305 177.584 0.336 0.000 1.253 157 A CA 0.714 52.928 52.037 0.294 0.000 0.865 157 A CB -0.879 18.367 19.000 0.410 0.000 1.129 157 A HN 1.476 nan 8.150 nan 0.000 0.513 158 G N -3.079 105.996 108.800 0.459 0.000 2.528 158 G HA2 0.270 4.230 3.960 0.000 0.000 0.681 158 G HA3 0.270 4.230 3.960 0.000 0.000 0.681 158 G C -0.407 174.553 174.900 0.101 0.000 1.340 158 G CA -0.079 45.050 45.100 0.048 0.000 0.855 158 G HN 1.655 nan 8.290 nan 0.000 0.649 159 H N 1.005 119.977 119.070 -0.164 0.000 3.221 159 H HA -0.006 4.550 4.556 0.000 0.000 0.272 159 H C -0.702 174.670 175.328 0.073 0.000 0.865 159 H CA 1.628 57.651 56.048 -0.041 0.000 1.419 159 H CB 0.031 29.735 29.762 -0.097 0.000 1.377 159 H HN 0.617 nan 8.280 nan 0.000 0.535 160 Y N 5.410 125.629 120.300 -0.135 0.000 2.331 160 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 160 Y C 0.421 176.200 175.900 -0.202 0.000 0.960 160 Y CA 0.201 58.209 58.100 -0.153 0.000 1.130 160 Y CB 0.780 39.130 38.460 -0.184 0.000 1.164 160 Y HN 0.998 nan 8.280 nan 0.000 0.458 161 G N 2.929 111.688 108.800 -0.068 0.000 2.464 161 G HA2 0.045 4.005 3.960 0.000 0.000 0.216 161 G HA3 0.045 4.005 3.960 0.000 0.000 0.216 161 G C 0.316 175.153 174.900 -0.105 0.000 1.186 161 G CA -0.240 44.714 45.100 -0.245 0.000 1.010 161 G HN 1.914 nan 8.290 nan 0.000 0.585 162 A N -0.284 122.455 122.820 -0.134 0.000 2.681 162 A HA 0.082 4.402 4.320 0.000 0.000 0.304 162 A C 0.701 178.319 177.584 0.057 0.000 1.516 162 A CA 3.487 55.505 52.037 -0.032 0.000 0.837 162 A CB -1.941 17.046 19.000 -0.021 0.000 0.998 162 A HN 2.168 nan 8.150 nan 0.000 0.466 163 E N -1.302 118.913 120.200 0.024 0.000 2.359 163 E HA 0.647 4.997 4.350 0.000 0.000 0.266 163 E C 0.020 176.629 176.600 0.015 0.000 0.920 163 E CA -1.372 55.053 56.400 0.042 0.000 0.788 163 E CB 1.006 30.743 29.700 0.063 0.000 1.279 163 E HN 0.430 nan 8.360 nan 0.000 0.438 164 R N 1.046 121.557 120.500 0.018 0.000 2.570 164 R HA 0.247 4.587 4.340 0.000 0.000 0.277 164 R C -1.102 175.202 176.300 0.007 0.000 1.039 164 R CA -0.003 56.102 56.100 0.007 0.000 1.065 164 R CB 0.463 30.768 30.300 0.009 0.000 0.964 164 R HN 0.414 nan 8.270 nan 0.000 0.428 165 V N 2.837 122.749 119.914 -0.004 0.000 2.932 165 V HA 0.335 4.455 4.120 0.000 0.000 0.307 165 V C -0.892 175.195 176.094 -0.012 0.000 1.147 165 V CA -0.866 61.431 62.300 -0.004 0.000 0.951 165 V CB 2.577 34.392 31.823 -0.013 0.000 1.031 165 V HN 0.885 nan 8.190 nan 0.000 0.426 166 T N 2.793 117.342 114.554 -0.009 0.000 2.930 166 T HA 0.448 4.798 4.350 0.000 0.000 0.313 166 T C -0.581 174.108 174.700 -0.019 0.000 1.019 166 T CA -0.347 61.743 62.100 -0.016 0.000 1.004 166 T CB 1.549 70.409 68.868 -0.013 0.000 0.987 166 T HN 0.630 nan 8.240 nan 0.000 0.456 167 V N 5.499 125.396 119.914 -0.029 0.000 2.607 167 V HA 0.656 4.776 4.120 0.000 0.000 0.289 167 V C -0.402 175.669 176.094 -0.038 0.000 1.053 167 V CA -0.517 61.764 62.300 -0.031 0.000 0.996 167 V CB 1.022 32.823 31.823 -0.038 0.000 0.995 167 V HN 0.868 nan 8.190 nan 0.000 0.476 168 M N 4.493 124.072 119.600 -0.034 0.000 2.724 168 M HA 0.406 4.886 4.480 0.000 0.000 0.310 168 M C 0.558 176.831 176.300 -0.046 0.000 1.217 168 M CA -0.559 54.718 55.300 -0.039 0.000 0.894 168 M CB 1.420 34.004 32.600 -0.027 0.000 1.719 168 M HN 0.863 nan 8.290 nan 0.000 0.479 169 N N 1.270 119.939 118.700 -0.052 0.000 2.686 169 N HA -0.188 4.552 4.740 0.000 0.000 0.261 169 N C -1.730 173.742 175.510 -0.063 0.000 1.001 169 N CA -0.226 52.791 53.050 -0.055 0.000 0.764 169 N CB -0.357 38.107 38.487 -0.038 0.000 0.898 169 N HN 0.299 nan 8.380 nan 0.000 0.544 170 L N 1.224 122.396 121.223 -0.084 0.000 2.357 170 L HA 0.328 4.668 4.340 0.000 0.000 0.273 170 L C 0.771 177.581 176.870 -0.099 0.000 1.080 170 L CA 0.105 54.893 54.840 -0.088 0.000 0.803 170 L CB 1.379 43.378 42.059 -0.100 0.000 1.174 170 L HN 0.213 nan 8.230 nan 0.000 0.443 171 E N 1.250 121.401 120.200 -0.082 0.000 2.343 171 E HA 0.368 4.718 4.350 0.000 0.000 0.269 171 E C -1.409 175.137 176.600 -0.091 0.000 1.047 171 E CA -0.587 55.767 56.400 -0.076 0.000 0.874 171 E CB 1.179 30.847 29.700 -0.053 0.000 1.033 171 E HN 0.361 nan 8.360 nan 0.000 0.409 172 V N 5.159 125.019 119.914 -0.089 0.000 2.311 172 V HA 0.215 4.335 4.120 0.000 0.000 0.275 172 V C 0.331 176.397 176.094 -0.046 0.000 1.022 172 V CA -0.780 61.467 62.300 -0.089 0.000 0.830 172 V CB 0.448 32.202 31.823 -0.115 0.000 1.012 172 V HN 0.465 nan 8.190 nan 0.000 0.452 173 V N 0.737 120.627 119.914 -0.040 0.000 3.134 173 V HA 0.549 4.669 4.120 0.000 0.000 0.313 173 V C 0.455 176.543 176.094 -0.010 0.000 1.069 173 V CA -0.961 61.326 62.300 -0.022 0.000 1.048 173 V CB 0.903 32.710 31.823 -0.027 0.000 1.119 173 V HN 0.754 nan 8.190 nan 0.000 0.461 174 D N 0.612 121.013 120.400 0.002 0.000 3.340 174 D HA -0.078 4.562 4.640 0.000 0.000 0.137 174 D C -0.330 175.981 176.300 0.019 0.000 0.958 174 D CA 1.472 55.480 54.000 0.013 0.000 0.564 174 D CB 0.208 41.016 40.800 0.014 0.000 1.014 174 D HN 1.215 nan 8.370 nan 0.000 0.466 175 V N 1.220 121.154 119.914 0.033 0.000 2.487 175 V HA 0.563 4.683 4.120 0.000 0.000 0.298 175 V C 0.044 176.162 176.094 0.041 0.000 1.028 175 V CA -1.046 61.282 62.300 0.046 0.000 0.860 175 V CB 1.747 33.613 31.823 0.072 0.000 0.991 175 V HN 0.334 nan 8.190 nan 0.000 0.427 176 I N 8.243 128.836 120.570 0.039 0.000 2.241 176 I HA 0.365 4.535 4.170 0.000 0.000 0.294 176 I C -1.042 175.098 176.117 0.040 0.000 1.145 176 I CA -2.169 59.152 61.300 0.035 0.000 1.261 176 I CB 1.082 39.101 38.000 0.031 0.000 1.475 176 I HN 0.536 nan 8.210 nan 0.000 0.533 177 P HA -0.196 nan 4.420 nan 0.000 0.226 177 P C 1.131 178.451 177.300 0.034 0.000 1.146 177 P CA 1.050 64.172 63.100 0.038 0.000 0.773 177 P CB 0.668 32.387 31.700 0.032 0.000 0.772 178 E N 1.412 121.630 120.200 0.031 0.000 2.021 178 E HA -0.131 4.219 4.350 0.000 0.000 0.189 178 E C 0.967 177.586 176.600 0.030 0.000 0.980 178 E CA 1.289 57.706 56.400 0.027 0.000 0.803 178 E CB -0.564 29.149 29.700 0.023 0.000 0.766 178 E HN 0.012 nan 8.360 nan 0.000 0.449 179 E N 1.047 121.268 120.200 0.034 0.000 2.349 179 E HA 0.184 4.534 4.350 0.000 0.000 0.201 179 E C -0.871 175.761 176.600 0.053 0.000 1.087 179 E CA -0.069 56.354 56.400 0.038 0.000 1.128 179 E CB -0.376 29.344 29.700 0.033 0.000 1.188 179 E HN 0.227 nan 8.360 nan 0.000 0.445 180 N N 0.437 119.173 118.700 0.059 0.000 2.701 180 N HA -0.238 4.502 4.740 0.000 0.000 0.252 180 N C -0.632 174.927 175.510 0.082 0.000 1.002 180 N CA 0.512 53.610 53.050 0.080 0.000 0.758 180 N CB -0.944 37.608 38.487 0.109 0.000 0.937 180 N HN 0.184 nan 8.380 nan 0.000 0.538 181 L N 0.274 121.534 121.223 0.063 0.000 2.357 181 L HA 0.552 4.892 4.340 0.000 0.000 0.273 181 L C 0.132 177.033 176.870 0.051 0.000 1.080 181 L CA -0.503 54.369 54.840 0.052 0.000 0.803 181 L CB 1.206 43.287 42.059 0.038 0.000 1.174 181 L HN 0.169 nan 8.230 nan 0.000 0.443 182 L N 3.532 124.778 121.223 0.037 0.000 2.408 182 L HA 0.590 4.930 4.340 0.000 0.000 0.268 182 L C -1.493 175.373 176.870 -0.007 0.000 0.986 182 L CA -0.607 54.249 54.840 0.027 0.000 0.820 182 L CB 1.857 43.938 42.059 0.036 0.000 1.303 182 L HN 0.284 nan 8.230 nan 0.000 0.411 183 L N 5.569 126.781 121.223 -0.019 0.000 2.316 183 L HA 0.734 5.074 4.340 0.000 0.000 0.280 183 L C -0.273 176.561 176.870 -0.060 0.000 1.006 183 L CA -0.377 54.442 54.840 -0.036 0.000 0.836 183 L CB 1.600 43.643 42.059 -0.026 0.000 1.221 183 L HN 0.447 nan 8.230 nan 0.000 0.418 184 V N 0.148 120.020 119.914 -0.071 0.000 3.155 184 V HA 0.604 4.724 4.120 0.000 0.000 0.313 184 V C 0.598 176.648 176.094 -0.073 0.000 1.162 184 V CA -1.182 61.067 62.300 -0.085 0.000 1.048 184 V CB 1.681 33.438 31.823 -0.109 0.000 1.092 184 V HN 0.396 nan 8.190 nan 0.000 0.447 185 K N 1.500 121.857 120.400 -0.072 0.000 3.414 185 K HA 0.136 4.456 4.320 0.000 0.000 0.297 185 K C 1.603 178.167 176.600 -0.060 0.000 0.885 185 K CA 0.826 57.074 56.287 -0.064 0.000 1.051 185 K CB -0.900 31.566 32.500 -0.058 0.000 1.158 185 K HN 1.338 nan 8.250 nan 0.000 0.365 186 G N 1.036 109.800 108.800 -0.060 0.000 2.418 186 G HA2 -0.434 3.526 3.960 0.000 0.000 0.259 186 G HA3 -0.434 3.526 3.960 0.000 0.000 0.259 186 G C 1.077 175.947 174.900 -0.050 0.000 0.989 186 G CA 1.093 46.160 45.100 -0.055 0.000 0.646 186 G HN 0.549 nan 8.290 nan 0.000 0.570 187 A N -0.414 122.377 122.820 -0.050 0.000 2.239 187 A HA 0.502 4.822 4.320 0.000 0.000 0.209 187 A C 1.355 178.911 177.584 -0.046 0.000 1.171 187 A CA 1.044 53.054 52.037 -0.045 0.000 0.768 187 A CB -0.017 18.959 19.000 -0.041 0.000 0.790 187 A HN 1.344 nan 8.150 nan 0.000 0.478 188 V N 2.130 122.013 119.914 -0.052 0.000 2.655 188 V HA 0.142 4.262 4.120 0.000 0.000 0.300 188 V C -1.119 174.946 176.094 -0.048 0.000 1.044 188 V CA -1.763 60.505 62.300 -0.053 0.000 1.095 188 V CB 0.968 32.756 31.823 -0.059 0.000 0.952 188 V HN 0.429 nan 8.190 nan 0.000 0.485 189 P HA 0.212 nan 4.420 nan 0.000 0.330 189 P C 0.485 177.756 177.300 -0.049 0.000 1.377 189 P CA 0.905 63.977 63.100 -0.048 0.000 0.793 189 P CB -0.207 31.467 31.700 -0.044 0.000 1.813 190 G N -0.716 108.054 108.800 -0.051 0.000 3.032 190 G HA2 -0.146 3.814 3.960 0.000 0.000 0.348 190 G HA3 -0.146 3.814 3.960 0.000 0.000 0.348 190 G C -2.774 172.097 174.900 -0.047 0.000 1.541 190 G CA -0.433 44.638 45.100 -0.048 0.000 1.020 190 G HN 0.461 nan 8.290 nan 0.000 0.562 191 P HA 0.203 nan 4.420 nan 0.000 0.277 191 P C 0.077 177.361 177.300 -0.027 0.000 1.271 191 P CA -0.676 62.401 63.100 -0.038 0.000 0.795 191 P CB 0.500 32.179 31.700 -0.035 0.000 1.101 192 N N 0.306 118.992 118.700 -0.023 0.000 2.420 192 N HA 0.333 5.073 4.740 0.000 0.000 0.262 192 N C 0.412 175.918 175.510 -0.007 0.000 1.144 192 N CA 0.264 53.305 53.050 -0.015 0.000 0.952 192 N CB -0.201 38.278 38.487 -0.014 0.000 1.081 192 N HN 0.739 nan 8.380 nan 0.000 0.480 193 G N 1.843 110.643 108.800 0.000 0.000 2.215 193 G HA2 -0.141 3.819 3.960 0.000 0.000 0.198 193 G HA3 -0.141 3.819 3.960 0.000 0.000 0.198 193 G C 0.028 174.935 174.900 0.012 0.000 1.047 193 G CA -0.364 44.743 45.100 0.012 0.000 0.747 193 G HN 0.769 nan 8.290 nan 0.000 0.495 194 G N -0.592 108.210 108.800 0.003 0.000 2.513 194 G HA2 0.715 4.675 3.960 0.000 0.000 0.317 194 G HA3 0.715 4.675 3.960 0.000 0.000 0.317 194 G C 0.024 174.923 174.900 -0.002 0.000 1.277 194 G CA -0.646 44.454 45.100 -0.000 0.000 0.955 194 G HN 1.271 nan 8.290 nan 0.000 0.484 195 L N 3.329 124.555 121.223 0.004 0.000 2.628 195 L HA 0.328 4.668 4.340 0.000 0.000 0.274 195 L C 0.718 177.567 176.870 -0.035 0.000 1.209 195 L CA 0.270 55.104 54.840 -0.009 0.000 0.930 195 L CB 0.059 42.121 42.059 0.005 0.000 1.183 195 L HN 0.557 nan 8.230 nan 0.000 0.492 196 V N 3.938 123.814 119.914 -0.064 0.000 3.770 196 V HA 0.669 4.789 4.120 0.000 0.000 0.288 196 V C -0.068 175.973 176.094 -0.088 0.000 1.291 196 V CA -0.332 61.926 62.300 -0.069 0.000 0.948 196 V CB 1.521 33.302 31.823 -0.071 0.000 1.269 196 V HN 0.907 nan 8.190 nan 0.000 0.469 197 I N 0.383 120.903 120.570 -0.083 0.000 2.365 197 I HA 0.265 4.435 4.170 0.000 0.000 0.230 197 I C -1.113 174.970 176.117 -0.056 0.000 1.392 197 I CA -0.345 60.908 61.300 -0.077 0.000 1.262 197 I CB 0.742 38.708 38.000 -0.056 0.000 1.681 197 I HN 0.559 nan 8.210 nan 0.000 0.426 198 V N 6.476 126.361 119.914 -0.048 0.000 2.585 198 V HA 0.377 4.497 4.120 0.000 0.000 0.296 198 V C 0.593 176.708 176.094 0.034 0.000 1.035 198 V CA 0.403 62.667 62.300 -0.060 0.000 1.084 198 V CB 0.769 32.525 31.823 -0.111 0.000 0.953 198 V HN 0.596 nan 8.190 nan 0.000 0.483 199 R N 2.575 123.059 120.500 -0.028 0.000 2.808 199 R HA 0.417 4.757 4.340 0.000 0.000 0.272 199 R C -0.507 175.780 176.300 -0.022 0.000 0.995 199 R CA -0.932 55.179 56.100 0.018 0.000 0.917 199 R CB 2.174 32.459 30.300 -0.024 0.000 1.217 199 R HN 0.791 nan 8.270 nan 0.000 0.471 200 E N 1.596 121.817 120.200 0.036 0.000 2.390 200 E HA 0.047 4.397 4.350 0.000 0.000 0.261 200 E C -0.770 175.814 176.600 -0.025 0.000 1.076 200 E CA 0.307 56.718 56.400 0.018 0.000 0.905 200 E CB 1.430 31.167 29.700 0.061 0.000 0.984 200 E HN 0.448 nan 8.360 nan 0.000 0.427 201 T N 1.806 116.339 114.554 -0.035 0.000 2.849 201 T HA 0.380 4.730 4.350 0.000 0.000 0.276 201 T C -0.833 173.858 174.700 -0.015 0.000 0.971 201 T CA -0.555 61.526 62.100 -0.032 0.000 0.949 201 T CB 0.470 69.312 68.868 -0.044 0.000 1.093 201 T HN 0.292 nan 8.240 nan 0.000 0.545 202 K N 1.326 121.717 120.400 -0.014 0.000 2.521 202 K HA 0.408 4.728 4.320 0.000 0.000 0.248 202 K C 0.031 176.627 176.600 -0.007 0.000 0.978 202 K CA -0.553 55.731 56.287 -0.006 0.000 0.947 202 K CB 1.357 33.855 32.500 -0.003 0.000 1.165 202 K HN 0.566 nan 8.250 nan 0.000 0.445 203 K N 0.084 120.481 120.400 -0.005 0.000 2.929 203 K HA 0.299 4.619 4.320 0.000 0.000 0.188 203 K C 0.806 177.405 176.600 -0.001 0.000 1.654 203 K CA 0.224 56.508 56.287 -0.005 0.000 1.349 203 K CB 0.194 32.689 32.500 -0.009 0.000 1.879 203 K HN 0.203 nan 8.250 nan 0.000 0.626 204 A N 0.546 123.367 122.820 0.001 0.000 2.456 204 A HA 0.833 5.153 4.320 0.000 0.000 0.237 204 A C 0.495 178.084 177.584 0.008 0.000 1.217 204 A CA 0.410 52.450 52.037 0.004 0.000 0.962 204 A CB 0.628 19.631 19.000 0.005 0.000 1.079 204 A HN 0.608 nan 8.150 nan 0.000 0.536 205 A N 0.000 122.825 122.820 0.008 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486