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 2q0q_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.491 177.584 -0.155 0.000 1.274 2 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 2 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 3 K N 1.311 121.557 120.400 -0.257 0.000 2.322 3 K HA 0.392 4.712 4.320 -0.000 0.000 0.283 3 K C -0.356 176.265 176.600 0.034 0.000 1.042 3 K CA -0.023 56.190 56.287 -0.124 0.000 0.958 3 K CB 0.988 33.391 32.500 -0.162 0.000 0.984 3 K HN 0.622 nan 8.250 nan 0.000 0.473 4 R N 2.476 122.999 120.500 0.038 0.000 2.387 4 R HA 0.426 4.766 4.340 -0.000 0.000 0.314 4 R C -0.320 176.019 176.300 0.065 0.000 0.958 4 R CA -0.666 55.460 56.100 0.043 0.000 0.846 4 R CB 1.009 31.304 30.300 -0.008 0.000 1.147 4 R HN 0.376 nan 8.270 nan 0.000 0.447 5 I N 4.814 125.428 120.570 0.074 0.000 2.411 5 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 5 I C -0.657 175.485 176.117 0.042 0.000 1.012 5 I CA -0.995 60.349 61.300 0.072 0.000 1.119 5 I CB 1.221 39.275 38.000 0.090 0.000 1.261 5 I HN 0.434 nan 8.210 nan 0.000 0.448 6 L N 7.244 128.493 121.223 0.044 0.000 2.265 6 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 6 L C -0.424 176.518 176.870 0.120 0.000 1.058 6 L CA 0.210 55.073 54.840 0.038 0.000 0.809 6 L CB 0.831 42.912 42.059 0.036 0.000 1.179 6 L HN 0.637 nan 8.230 nan 0.000 0.429 7 C N 6.035 125.407 119.300 0.120 0.000 2.223 7 C HA 0.360 4.820 4.460 -0.000 0.000 0.324 7 C C -0.192 174.948 174.990 0.250 0.000 1.196 7 C CA -0.707 58.428 59.018 0.195 0.000 1.628 7 C CB -1.159 26.625 27.740 0.072 0.000 2.229 7 C HN 0.666 nan 8.230 nan 0.000 0.486 8 F N 3.315 123.352 119.950 0.146 0.000 2.385 8 F HA 0.730 5.257 4.527 -0.000 0.000 0.360 8 F C 0.534 176.433 175.800 0.165 0.000 1.122 8 F CA 0.223 58.307 58.000 0.140 0.000 1.090 8 F CB 0.598 39.678 39.000 0.135 0.000 1.150 8 F HN 0.691 nan 8.300 nan 0.000 0.472 9 G N 4.227 112.829 108.800 -0.330 0.000 2.570 9 G HA2 0.398 4.358 3.960 -0.000 0.000 0.310 9 G HA3 0.398 4.358 3.960 -0.000 0.000 0.310 9 G C -1.683 173.094 174.900 -0.205 0.000 1.266 9 G CA -0.426 44.575 45.100 -0.165 0.000 0.825 9 G HN 0.544 nan 8.290 nan 0.000 0.483 10 D N -1.708 118.668 120.400 -0.040 0.000 2.535 10 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 10 D C 2.021 178.382 176.300 0.102 0.000 1.200 10 D CA 0.785 54.774 54.000 -0.019 0.000 1.088 10 D CB -0.166 40.623 40.800 -0.018 0.000 1.197 10 D HN 0.559 nan 8.370 nan 0.000 0.620 11 S N -0.764 115.016 115.700 0.134 0.000 2.419 11 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 11 S C 2.054 176.855 174.600 0.335 0.000 1.019 11 S CA 0.844 59.227 58.200 0.305 0.000 0.982 11 S CB -0.987 62.373 63.200 0.267 0.000 0.789 11 S HN 0.470 nan 8.310 nan 0.000 0.490 12 L N 1.006 122.323 121.223 0.156 0.000 2.201 12 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 12 L C 2.740 179.805 176.870 0.326 0.000 1.105 12 L CA 1.332 56.190 54.840 0.030 0.000 0.775 12 L CB -1.115 40.769 42.059 -0.292 0.000 0.913 12 L HN 0.352 nan 8.230 nan 0.000 0.440 13 T N -1.614 113.121 114.554 0.301 0.000 2.894 13 T HA -0.162 4.188 4.350 -0.000 0.000 0.258 13 T C 1.383 176.079 174.700 -0.006 0.000 1.043 13 T CA 0.729 62.899 62.100 0.118 0.000 1.141 13 T CB -0.270 68.692 68.868 0.157 0.000 0.873 13 T HN 0.450 nan 8.240 nan 0.000 0.449 14 W N 2.040 123.324 121.300 -0.025 0.000 2.338 14 W HA 0.053 4.713 4.660 -0.000 0.000 0.304 14 W C 1.247 177.786 176.519 0.033 0.000 1.212 14 W CA 1.590 58.931 57.345 -0.007 0.000 1.264 14 W CB -0.279 29.210 29.460 0.048 0.000 1.142 14 W HN 0.380 nan 8.180 nan 0.000 0.512 15 G N -0.806 108.116 108.800 0.203 0.000 2.580 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.204 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.204 15 G C -0.478 174.558 174.900 0.226 0.000 1.107 15 G CA -0.442 44.774 45.100 0.194 0.000 0.881 15 G HN 0.300 nan 8.290 nan 0.000 0.497 16 W N 1.818 123.277 121.300 0.266 0.000 2.381 16 W HA 0.463 5.123 4.660 -0.000 0.000 0.321 16 W C -0.121 176.313 176.519 -0.141 0.000 1.407 16 W CA -0.270 57.150 57.345 0.125 0.000 1.274 16 W CB 1.000 30.345 29.460 -0.193 0.000 1.310 16 W HN 0.221 nan 8.180 nan 0.000 0.551 17 V N 10.396 130.022 119.914 -0.480 0.000 2.427 17 V HA 0.056 4.176 4.120 -0.000 0.000 0.268 17 V C -1.488 174.537 176.094 -0.115 0.000 1.046 17 V CA -1.445 60.472 62.300 -0.638 0.000 0.970 17 V CB 0.642 31.971 31.823 -0.823 0.000 1.001 17 V HN 0.379 nan 8.190 nan 0.000 0.476 18 P HA 0.196 nan 4.420 nan 0.000 0.268 18 P C -0.646 176.798 177.300 0.239 0.000 1.204 18 P CA 0.190 63.523 63.100 0.388 0.000 0.768 18 P CB 1.008 32.947 31.700 0.398 0.000 0.842 19 V N 0.003 120.100 119.914 0.304 0.000 2.823 19 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 19 V C 1.253 177.506 176.094 0.264 0.000 1.072 19 V CA -0.686 61.740 62.300 0.209 0.000 0.937 19 V CB 2.156 34.057 31.823 0.129 0.000 1.013 19 V HN 0.349 nan 8.190 nan 0.000 0.430 20 E N 2.019 122.340 120.200 0.202 0.000 2.110 20 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 20 E C 1.161 177.926 176.600 0.276 0.000 0.988 20 E CA 2.017 58.546 56.400 0.215 0.000 0.804 20 E CB 0.079 29.867 29.700 0.147 0.000 0.745 20 E HN 1.082 nan 8.360 nan 0.000 0.458 21 D N -1.121 119.423 120.400 0.240 0.000 2.319 21 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 21 D C 1.267 177.705 176.300 0.230 0.000 1.094 21 D CA 0.754 54.921 54.000 0.277 0.000 0.856 21 D CB 0.288 41.185 40.800 0.161 0.000 0.915 21 D HN 0.190 nan 8.370 nan 0.000 0.517 22 G N -0.045 108.907 108.800 0.253 0.000 3.909 22 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 22 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 22 G C 0.416 175.486 174.900 0.283 0.000 1.404 22 G CA 0.462 45.626 45.100 0.107 0.000 0.905 22 G HN 1.296 nan 8.290 nan 0.000 0.589 23 A N 0.161 123.048 122.820 0.111 0.000 2.586 23 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 23 A C -2.796 174.800 177.584 0.020 0.000 1.062 23 A CA 0.181 52.311 52.037 0.155 0.000 0.666 23 A CB 0.879 20.036 19.000 0.261 0.000 1.281 23 A HN 0.841 nan 8.150 nan 0.000 0.421 24 P HA 0.667 nan 4.420 nan 0.000 0.278 24 P C -0.284 176.901 177.300 -0.191 0.000 1.266 24 P CA 0.011 63.057 63.100 -0.091 0.000 0.807 24 P CB 1.657 33.303 31.700 -0.090 0.000 1.094 25 T N -1.267 113.046 114.554 -0.401 0.000 2.654 25 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 25 T C -1.203 173.278 174.700 -0.366 0.000 1.062 25 T CA -0.381 61.436 62.100 -0.471 0.000 1.041 25 T CB 1.274 69.648 68.868 -0.825 0.000 1.417 25 T HN 0.388 nan 8.240 nan 0.000 0.510 26 E N 0.267 120.265 120.200 -0.336 0.000 2.370 26 E HA 0.621 4.971 4.350 -0.000 0.000 0.259 26 E C -0.921 175.483 176.600 -0.326 0.000 0.947 26 E CA -0.782 55.492 56.400 -0.209 0.000 0.809 26 E CB 0.956 30.538 29.700 -0.198 0.000 1.300 26 E HN 0.446 nan 8.360 nan 0.000 0.419 27 R N 0.463 120.699 120.500 -0.440 0.000 2.404 27 R HA 0.339 4.679 4.340 -0.000 0.000 0.291 27 R C -0.679 175.334 176.300 -0.479 0.000 1.025 27 R CA -0.504 55.106 56.100 -0.816 0.000 0.991 27 R CB 0.370 30.049 30.300 -1.034 0.000 1.053 27 R HN 0.338 nan 8.270 nan 0.000 0.479 28 F N 1.924 121.666 119.950 -0.346 0.000 2.553 28 F HA 0.096 4.623 4.527 -0.000 0.000 0.356 28 F C 1.130 176.804 175.800 -0.210 0.000 1.142 28 F CA 0.573 58.457 58.000 -0.193 0.000 1.322 28 F CB 0.423 39.359 39.000 -0.107 0.000 1.126 28 F HN 0.590 nan 8.300 nan 0.000 0.599 29 A N 5.216 128.094 122.820 0.098 0.000 2.507 29 A HA 0.168 4.488 4.320 -0.000 0.000 0.235 29 A C -1.335 176.234 177.584 -0.024 0.000 1.070 29 A CA -0.966 51.073 52.037 0.003 0.000 0.768 29 A CB -0.438 18.575 19.000 0.020 0.000 1.011 29 A HN 0.598 nan 8.150 nan 0.000 0.502 30 P HA -0.184 nan 4.420 nan 0.000 0.219 30 P C 0.535 177.801 177.300 -0.057 0.000 1.146 30 P CA 1.701 64.758 63.100 -0.072 0.000 0.808 30 P CB -0.068 31.594 31.700 -0.062 0.000 0.779 31 D N -1.084 119.295 120.400 -0.034 0.000 2.349 31 D HA 0.001 4.641 4.640 -0.000 0.000 0.215 31 D C 1.508 177.790 176.300 -0.030 0.000 1.016 31 D CA 0.271 54.254 54.000 -0.027 0.000 0.870 31 D CB -0.088 40.703 40.800 -0.016 0.000 0.917 31 D HN 0.103 nan 8.370 nan 0.000 0.524 32 V N 0.842 120.736 119.914 -0.034 0.000 2.806 32 V HA 0.002 4.122 4.120 -0.000 0.000 0.239 32 V C 1.294 177.304 176.094 -0.141 0.000 1.113 32 V CA 0.035 62.294 62.300 -0.069 0.000 1.137 32 V CB -0.066 31.749 31.823 -0.013 0.000 0.865 32 V HN 0.206 nan 8.190 nan 0.000 0.482 33 R N 1.975 122.413 120.500 -0.102 0.000 2.698 33 R HA -0.090 4.250 4.340 -0.000 0.000 0.266 33 R C 1.370 177.624 176.300 -0.076 0.000 1.026 33 R CA 0.368 56.399 56.100 -0.115 0.000 1.102 33 R CB 0.166 30.402 30.300 -0.106 0.000 0.978 33 R HN 0.675 nan 8.270 nan 0.000 0.436 34 W N 2.588 123.882 121.300 -0.010 0.000 2.392 34 W HA -0.177 4.483 4.660 0.000 0.000 0.279 34 W C 1.048 177.566 176.519 -0.002 0.000 1.225 34 W CA 1.160 58.503 57.345 -0.003 0.000 1.233 34 W CB -1.113 28.378 29.460 0.052 0.000 1.122 34 W HN 0.733 nan 8.180 nan 0.000 0.561 35 T N -0.806 113.365 114.554 -0.639 0.000 2.788 35 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 35 T C 2.147 176.742 174.700 -0.175 0.000 1.044 35 T CA 1.781 63.557 62.100 -0.540 0.000 1.139 35 T CB -1.193 67.249 68.868 -0.710 0.000 0.867 35 T HN 0.210 nan 8.240 nan 0.000 0.454 36 G N 0.956 109.668 108.800 -0.147 0.000 2.403 36 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 36 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 36 G C 1.632 176.519 174.900 -0.022 0.000 1.154 36 G CA 0.758 45.814 45.100 -0.073 0.000 0.784 36 G HN 0.491 nan 8.290 nan 0.000 0.538 37 V N 0.805 120.726 119.914 0.011 0.000 2.407 37 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 37 V C 2.653 178.769 176.094 0.038 0.000 1.055 37 V CA 1.493 63.812 62.300 0.031 0.000 1.049 37 V CB -0.468 31.387 31.823 0.054 0.000 0.662 37 V HN 0.346 nan 8.190 nan 0.000 0.455 38 L N 1.100 122.373 121.223 0.084 0.000 2.012 38 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 38 L C 2.468 179.340 176.870 0.003 0.000 1.073 38 L CA 2.431 57.307 54.840 0.061 0.000 0.748 38 L CB -0.949 41.205 42.059 0.159 0.000 0.891 38 L HN 0.217 nan 8.230 nan 0.000 0.431 39 A N -1.082 121.743 122.820 0.008 0.000 1.902 39 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 39 A C 2.323 179.916 177.584 0.015 0.000 1.181 39 A CA 1.838 53.882 52.037 0.012 0.000 0.623 39 A CB -0.741 18.260 19.000 0.002 0.000 0.818 39 A HN 0.672 nan 8.150 nan 0.000 0.443 40 Q N -1.066 118.737 119.800 0.005 0.000 2.050 40 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 40 Q C 2.220 178.221 176.000 0.002 0.000 0.980 40 Q CA 1.670 57.476 55.803 0.005 0.000 0.840 40 Q CB -0.173 28.564 28.738 -0.001 0.000 0.898 40 Q HN 0.627 nan 8.270 nan 0.000 0.424 41 Q N 0.143 119.935 119.800 -0.014 0.000 2.124 41 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 41 Q C 2.232 178.208 176.000 -0.039 0.000 0.977 41 Q CA 1.128 56.913 55.803 -0.031 0.000 0.850 41 Q CB -0.145 28.562 28.738 -0.052 0.000 0.901 41 Q HN 0.472 nan 8.270 nan 0.000 0.429 42 L N -0.569 120.620 121.223 -0.057 0.000 2.109 42 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 42 L C 1.278 178.231 176.870 0.139 0.000 1.086 42 L CA 0.796 55.588 54.840 -0.080 0.000 0.760 42 L CB -0.599 41.325 42.059 -0.225 0.000 0.910 42 L HN 0.349 nan 8.230 nan 0.000 0.437 43 G N -1.062 107.808 108.800 0.117 0.000 2.725 43 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 43 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 43 G C 0.497 175.489 174.900 0.153 0.000 1.357 43 G CA -0.144 45.028 45.100 0.120 0.000 0.866 43 G HN 0.279 nan 8.290 nan 0.000 0.548 44 A N -1.216 121.657 122.820 0.088 0.000 2.119 44 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 44 A C 1.816 179.401 177.584 0.001 0.000 1.153 44 A CA 2.155 54.220 52.037 0.046 0.000 0.692 44 A CB -0.270 18.741 19.000 0.018 0.000 0.799 44 A HN 0.631 nan 8.150 nan 0.000 0.458 45 D N -1.063 119.324 120.400 -0.021 0.000 2.350 45 D HA 0.085 4.725 4.640 -0.000 0.000 0.216 45 D C -0.188 175.753 176.300 -0.599 0.000 0.968 45 D CA 0.769 54.603 54.000 -0.276 0.000 0.894 45 D CB -0.062 40.526 40.800 -0.353 0.000 0.909 45 D HN 0.466 nan 8.370 nan 0.000 0.520 46 F N -0.223 119.723 119.950 -0.007 0.000 2.579 46 F HA 0.416 4.943 4.527 -0.000 0.000 0.324 46 F C 0.330 176.124 175.800 -0.010 0.000 1.058 46 F CA -1.170 56.825 58.000 -0.008 0.000 0.944 46 F CB 1.908 40.904 39.000 -0.006 0.000 1.245 46 F HN -0.435 nan 8.300 nan 0.000 0.477 47 E N 0.975 121.280 120.200 0.174 0.000 2.256 47 E HA 0.626 4.976 4.350 -0.000 0.000 0.268 47 E C -1.915 174.732 176.600 0.078 0.000 0.877 47 E CA -0.614 55.840 56.400 0.089 0.000 0.757 47 E CB 2.112 31.835 29.700 0.038 0.000 1.183 47 E HN 0.414 nan 8.360 nan 0.000 0.418 48 V N 5.639 125.579 119.914 0.043 0.000 2.435 48 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 48 V C -0.170 175.907 176.094 -0.029 0.000 1.030 48 V CA -0.575 61.733 62.300 0.012 0.000 0.881 48 V CB 1.416 33.238 31.823 -0.002 0.000 0.983 48 V HN 0.617 nan 8.190 nan 0.000 0.445 49 I N 3.946 124.483 120.570 -0.056 0.000 2.389 49 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 49 I C 0.007 176.066 176.117 -0.096 0.000 0.999 49 I CA -0.304 60.927 61.300 -0.115 0.000 1.129 49 I CB 1.687 39.538 38.000 -0.248 0.000 1.288 49 I HN 0.600 nan 8.210 nan 0.000 0.444 50 E N 6.594 126.747 120.200 -0.078 0.000 2.081 50 E HA 0.265 4.615 4.350 -0.000 0.000 0.281 50 E C -0.694 175.923 176.600 0.030 0.000 0.986 50 E CA -0.339 56.025 56.400 -0.061 0.000 0.796 50 E CB 1.074 30.719 29.700 -0.092 0.000 1.085 50 E HN 0.376 nan 8.360 nan 0.000 0.398 51 E N 2.446 122.696 120.200 0.084 0.000 3.568 51 E HA 0.215 4.565 4.350 -0.000 0.000 0.213 51 E C -0.607 176.035 176.600 0.069 0.000 1.197 51 E CA -0.328 56.185 56.400 0.189 0.000 1.126 51 E CB 1.320 31.265 29.700 0.408 0.000 1.285 51 E HN 0.581 nan 8.360 nan 0.000 0.418 52 G N 1.247 110.083 108.800 0.060 0.000 2.417 52 G HA2 0.505 4.465 3.960 -0.000 0.000 0.320 52 G HA3 0.505 4.465 3.960 -0.000 0.000 0.320 52 G C -1.028 173.905 174.900 0.055 0.000 1.204 52 G CA -0.475 44.648 45.100 0.038 0.000 0.923 52 G HN 0.160 nan 8.290 nan 0.000 0.466 53 L N 2.429 123.591 121.223 -0.103 0.000 2.343 53 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 53 L C 0.347 177.135 176.870 -0.137 0.000 0.996 53 L CA -0.507 54.231 54.840 -0.171 0.000 0.831 53 L CB 1.614 43.520 42.059 -0.255 0.000 1.232 53 L HN 0.411 nan 8.230 nan 0.000 0.413 54 S N 4.212 119.801 115.700 -0.185 0.000 2.558 54 S HA 0.384 4.854 4.470 -0.000 0.000 0.293 54 S C 1.195 175.763 174.600 -0.053 0.000 1.292 54 S CA 0.486 58.641 58.200 -0.075 0.000 1.063 54 S CB 0.523 63.690 63.200 -0.054 0.000 0.831 54 S HN 1.592 nan 8.310 nan 0.000 0.499 55 A N 1.702 124.516 122.820 -0.010 0.000 3.396 55 A HA -0.229 4.091 4.320 -0.000 0.000 0.267 55 A C 0.697 178.294 177.584 0.022 0.000 1.139 55 A CA 1.266 53.320 52.037 0.028 0.000 1.115 55 A CB -1.805 17.230 19.000 0.058 0.000 1.133 55 A HN 0.800 nan 8.150 nan 0.000 0.920 56 R N 0.984 121.463 120.500 -0.036 0.000 2.590 56 R HA 0.402 4.742 4.340 -0.000 0.000 0.274 56 R C 0.757 177.028 176.300 -0.048 0.000 1.061 56 R CA 0.894 56.955 56.100 -0.066 0.000 1.081 56 R CB 0.328 30.529 30.300 -0.166 0.000 0.984 56 R HN 0.743 nan 8.270 nan 0.000 0.448 57 T N -0.167 114.353 114.554 -0.057 0.000 2.948 57 T HA 0.176 4.526 4.350 -0.000 0.000 0.285 57 T C 1.489 176.156 174.700 -0.056 0.000 1.019 57 T CA -0.208 61.827 62.100 -0.109 0.000 1.013 57 T CB 1.586 70.288 68.868 -0.278 0.000 1.117 57 T HN 0.725 nan 8.240 nan 0.000 0.533 58 T N -0.039 114.484 114.554 -0.050 0.000 2.595 58 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 58 T C 1.090 175.806 174.700 0.026 0.000 1.058 58 T CA 1.627 63.737 62.100 0.018 0.000 1.166 58 T CB -0.627 68.252 68.868 0.018 0.000 0.863 58 T HN 0.913 nan 8.240 nan 0.000 0.415 59 N N 0.322 119.004 118.700 -0.031 0.000 2.453 59 N HA 0.228 4.968 4.740 -0.000 0.000 0.267 59 N C -0.946 174.538 175.510 -0.043 0.000 1.482 59 N CA -0.530 52.516 53.050 -0.007 0.000 0.841 59 N CB -0.495 37.998 38.487 0.010 0.000 1.408 59 N HN 0.674 nan 8.380 nan 0.000 0.490 60 I N 0.335 120.837 120.570 -0.112 0.000 2.498 60 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 60 I C -1.122 174.965 176.117 -0.049 0.000 1.032 60 I CA -0.497 60.728 61.300 -0.125 0.000 1.073 60 I CB 1.576 39.405 38.000 -0.284 0.000 1.251 60 I HN -0.138 nan 8.210 nan 0.000 0.426 61 D N 6.300 126.738 120.400 0.063 0.000 2.425 61 D HA 0.038 4.678 4.640 -0.000 0.000 0.247 61 D C -0.467 176.008 176.300 0.293 0.000 1.147 61 D CA 0.427 54.508 54.000 0.135 0.000 0.879 61 D CB 0.803 41.673 40.800 0.118 0.000 1.179 61 D HN 0.419 nan 8.370 nan 0.000 0.456 62 D N 2.734 123.322 120.400 0.314 0.000 2.295 62 D HA 0.080 4.720 4.640 -0.000 0.000 0.248 62 D C -1.513 174.912 176.300 0.207 0.000 1.154 62 D CA -1.805 52.452 54.000 0.427 0.000 0.857 62 D CB 1.656 42.693 40.800 0.395 0.000 1.117 62 D HN 0.069 nan 8.370 nan 0.000 0.468 63 P HA -0.110 nan 4.420 nan 0.000 0.225 63 P C 1.088 178.377 177.300 -0.017 0.000 1.148 63 P CA 0.962 64.081 63.100 0.032 0.000 0.779 63 P CB 0.041 31.726 31.700 -0.027 0.000 0.780 64 T N -5.270 109.262 114.554 -0.037 0.000 3.065 64 T HA 0.089 4.439 4.350 -0.000 0.000 0.252 64 T C 0.329 175.032 174.700 0.005 0.000 1.099 64 T CA 0.079 62.154 62.100 -0.042 0.000 1.063 64 T CB -0.121 68.702 68.868 -0.075 0.000 0.948 64 T HN -0.055 nan 8.240 nan 0.000 0.506 65 D N 0.951 121.375 120.400 0.040 0.000 2.688 65 D HA 0.219 4.859 4.640 -0.000 0.000 0.210 65 D C -2.610 173.726 176.300 0.060 0.000 1.333 65 D CA -1.513 52.513 54.000 0.044 0.000 0.920 65 D CB 2.291 43.121 40.800 0.050 0.000 1.554 65 D HN -0.107 nan 8.370 nan 0.000 0.579 66 P HA 0.093 nan 4.420 nan 0.000 0.245 66 P C 0.759 178.097 177.300 0.062 0.000 1.212 66 P CA 0.081 63.216 63.100 0.059 0.000 0.774 66 P CB 0.419 32.148 31.700 0.049 0.000 0.999 67 R N -0.391 120.138 120.500 0.048 0.000 2.297 67 R HA 0.228 4.568 4.340 -0.000 0.000 0.197 67 R C 1.757 178.068 176.300 0.017 0.000 0.943 67 R CA 0.332 56.454 56.100 0.035 0.000 1.038 67 R CB -0.173 30.130 30.300 0.005 0.000 0.957 67 R HN 0.258 nan 8.270 nan 0.000 0.484 68 L N 0.312 121.558 121.223 0.039 0.000 2.640 68 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 68 L C 0.475 177.362 176.870 0.028 0.000 1.123 68 L CA -0.275 54.579 54.840 0.022 0.000 0.900 68 L CB -0.092 42.006 42.059 0.065 0.000 1.146 68 L HN 0.064 nan 8.230 nan 0.000 0.484 69 N N 1.509 120.245 118.700 0.059 0.000 2.399 69 N HA 0.038 4.778 4.740 -0.000 0.000 0.259 69 N C 1.117 176.699 175.510 0.121 0.000 1.160 69 N CA 0.356 53.447 53.050 0.068 0.000 0.946 69 N CB 1.792 40.325 38.487 0.078 0.000 1.156 69 N HN 0.142 nan 8.380 nan 0.000 0.489 70 G N 3.305 112.181 108.800 0.126 0.000 2.446 70 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 70 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 70 G C 1.315 176.434 174.900 0.364 0.000 1.168 70 G CA 1.035 46.316 45.100 0.303 0.000 0.771 70 G HN 0.690 nan 8.290 nan 0.000 0.551 71 A N 0.474 123.419 122.820 0.208 0.000 2.019 71 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 71 A C 2.637 180.297 177.584 0.128 0.000 1.164 71 A CA 2.119 54.238 52.037 0.137 0.000 0.644 71 A CB -0.385 18.664 19.000 0.082 0.000 0.805 71 A HN 0.313 nan 8.150 nan 0.000 0.449 72 S N -2.399 113.396 115.700 0.157 0.000 2.428 72 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 72 S C 1.668 176.383 174.600 0.191 0.000 1.014 72 S CA 1.266 59.553 58.200 0.146 0.000 0.957 72 S CB -0.338 62.946 63.200 0.141 0.000 0.784 72 S HN 0.768 nan 8.310 nan 0.000 0.499 73 Y N 0.724 121.089 120.300 0.107 0.000 2.522 73 Y HA 0.274 4.824 4.550 0.000 0.000 0.277 73 Y C 1.813 177.733 175.900 0.033 0.000 1.104 73 Y CA 0.027 58.197 58.100 0.117 0.000 1.260 73 Y CB -0.171 38.424 38.460 0.226 0.000 1.151 73 Y HN 0.118 nan 8.280 nan 0.000 0.539 74 L N 1.745 123.043 121.223 0.126 0.000 2.013 74 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 74 L C -1.005 175.754 176.870 -0.185 0.000 1.073 74 L CA 2.179 56.871 54.840 -0.246 0.000 0.753 74 L CB -1.582 40.198 42.059 -0.465 0.000 0.890 74 L HN 0.057 nan 8.230 nan 0.000 0.432 75 P HA -0.105 nan 4.420 nan 0.000 0.215 75 P C 1.815 179.052 177.300 -0.106 0.000 1.153 75 P CA 1.759 64.807 63.100 -0.086 0.000 0.853 75 P CB -0.018 31.653 31.700 -0.048 0.000 0.788 76 S N -1.259 114.356 115.700 -0.143 0.000 2.383 76 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 76 S C 2.103 176.567 174.600 -0.227 0.000 1.026 76 S CA 1.238 59.327 58.200 -0.186 0.000 0.981 76 S CB -1.478 61.578 63.200 -0.240 0.000 0.818 76 S HN 0.278 nan 8.310 nan 0.000 0.472 77 C N 1.773 120.908 119.300 -0.274 0.000 2.429 77 C HA 0.024 4.484 4.460 -0.000 0.000 0.277 77 C C 2.433 177.417 174.990 -0.009 0.000 1.262 77 C CA 0.537 59.472 59.018 -0.138 0.000 1.733 77 C CB -1.575 26.166 27.740 0.001 0.000 2.010 77 C HN 0.557 nan 8.230 nan 0.000 0.483 78 L N 1.151 122.342 121.223 -0.054 0.000 2.017 78 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 78 L C 3.016 179.881 176.870 -0.008 0.000 1.073 78 L CA 1.823 56.655 54.840 -0.012 0.000 0.745 78 L CB -0.779 41.253 42.059 -0.045 0.000 0.894 78 L HN 0.434 nan 8.230 nan 0.000 0.432 79 A N -0.780 122.013 122.820 -0.045 0.000 1.969 79 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 79 A C 2.337 179.881 177.584 -0.066 0.000 1.169 79 A CA 2.082 54.097 52.037 -0.036 0.000 0.635 79 A CB -0.813 18.160 19.000 -0.044 0.000 0.810 79 A HN 0.382 nan 8.150 nan 0.000 0.445 80 T N -0.745 113.720 114.554 -0.148 0.000 2.720 80 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 80 T C 1.544 176.056 174.700 -0.312 0.000 1.037 80 T CA 1.631 63.563 62.100 -0.279 0.000 1.144 80 T CB -0.346 68.243 68.868 -0.465 0.000 0.864 80 T HN 0.633 nan 8.240 nan 0.000 0.444 81 H N -0.111 118.951 119.070 -0.014 0.000 2.586 81 H HA 0.354 4.910 4.556 0.000 0.000 0.273 81 H C 0.635 175.935 175.328 -0.047 0.000 0.997 81 H CA -0.195 55.844 56.048 -0.015 0.000 1.177 81 H CB -0.108 29.656 29.762 0.003 0.000 1.471 81 H HN 0.301 nan 8.280 nan 0.000 0.538 82 L N 3.775 125.015 121.223 0.030 0.000 2.529 82 L HA 0.017 4.357 4.340 -0.000 0.000 0.287 82 L C -1.640 175.113 176.870 -0.195 0.000 1.241 82 L CA -1.273 53.524 54.840 -0.071 0.000 0.857 82 L CB -0.046 42.036 42.059 0.038 0.000 1.113 82 L HN -0.017 nan 8.230 nan 0.000 0.504 83 P HA 0.274 nan 4.420 nan 0.000 0.276 83 P C -1.019 176.119 177.300 -0.270 0.000 1.230 83 P CA -0.130 62.542 63.100 -0.713 0.000 0.776 83 P CB 1.151 32.190 31.700 -1.102 0.000 0.888 84 L N 2.376 123.501 121.223 -0.162 0.000 2.381 84 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 84 L C 0.982 177.833 176.870 -0.031 0.000 0.997 84 L CA -0.491 54.314 54.840 -0.059 0.000 0.818 84 L CB 2.477 44.529 42.059 -0.011 0.000 1.310 84 L HN 0.293 nan 8.230 nan 0.000 0.416 85 D N 1.449 121.849 120.400 -0.001 0.000 2.379 85 D HA 0.178 4.818 4.640 -0.000 0.000 0.218 85 D C -0.327 175.999 176.300 0.043 0.000 1.006 85 D CA 0.742 54.757 54.000 0.024 0.000 0.893 85 D CB 1.546 42.370 40.800 0.040 0.000 1.019 85 D HN 0.097 nan 8.370 nan 0.000 0.503 86 L N 0.682 121.935 121.223 0.051 0.000 2.505 86 L HA 0.343 4.683 4.340 -0.000 0.000 0.259 86 L C -1.843 175.064 176.870 0.062 0.000 0.952 86 L CA -0.710 54.165 54.840 0.058 0.000 0.840 86 L CB 2.519 44.618 42.059 0.066 0.000 1.358 86 L HN -0.343 nan 8.230 nan 0.000 0.409 87 V N 5.422 125.376 119.914 0.068 0.000 2.444 87 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 87 V C -0.081 176.083 176.094 0.117 0.000 1.022 87 V CA -0.423 61.931 62.300 0.090 0.000 0.850 87 V CB 1.556 33.420 31.823 0.068 0.000 0.992 87 V HN 0.585 nan 8.190 nan 0.000 0.426 88 I N 6.277 126.942 120.570 0.158 0.000 2.315 88 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 88 I C -0.194 176.069 176.117 0.245 0.000 1.006 88 I CA 0.033 61.442 61.300 0.181 0.000 1.265 88 I CB 0.999 39.127 38.000 0.215 0.000 1.387 88 I HN 0.476 nan 8.210 nan 0.000 0.475 92 G N -0.750 108.130 108.800 0.133 0.000 2.545 92 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.195 92 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.195 92 G C 0.713 175.640 174.900 0.045 0.000 1.009 92 G CA 0.371 45.549 45.100 0.129 0.000 0.703 92 G HN 0.542 nan 8.290 nan 0.000 0.479 93 T N 1.914 116.490 114.554 0.036 0.000 2.665 93 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 93 T C 2.166 176.948 174.700 0.136 0.000 1.035 93 T CA 1.769 63.889 62.100 0.033 0.000 1.151 93 T CB -0.289 68.556 68.868 -0.038 0.000 0.862 93 T HN 0.401 nan 8.240 nan 0.000 0.438 94 N N 1.218 119.975 118.700 0.094 0.000 2.331 94 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 94 N C 1.350 176.886 175.510 0.042 0.000 1.019 94 N CA 0.959 54.069 53.050 0.099 0.000 0.881 94 N CB -0.418 38.115 38.487 0.077 0.000 0.972 94 N HN 0.441 nan 8.380 nan 0.000 0.435 95 D N -0.413 119.944 120.400 -0.072 0.000 2.263 95 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 95 D C 1.738 178.030 176.300 -0.014 0.000 0.971 95 D CA 1.123 55.006 54.000 -0.194 0.000 0.867 95 D CB -0.286 40.418 40.800 -0.159 0.000 0.929 95 D HN 0.402 nan 8.370 nan 0.000 0.492 96 T N -2.169 112.407 114.554 0.036 0.000 3.148 96 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 96 T C 0.702 175.394 174.700 -0.013 0.000 1.134 96 T CA -0.287 61.841 62.100 0.046 0.000 1.051 96 T CB -0.118 68.797 68.868 0.079 0.000 0.959 96 T HN -0.086 nan 8.240 nan 0.000 0.525 97 K N 0.937 121.232 120.400 -0.176 0.000 2.485 97 K HA 0.391 4.711 4.320 -0.000 0.000 0.277 97 K C 1.539 177.861 176.600 -0.463 0.000 0.990 97 K CA 0.072 56.007 56.287 -0.586 0.000 0.994 97 K CB 0.525 32.390 32.500 -1.058 0.000 0.906 97 K HN 0.213 nan 8.250 nan 0.000 0.488 98 A N 3.219 125.822 122.820 -0.361 0.000 1.940 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 98 A C 1.812 179.298 177.584 -0.164 0.000 1.176 98 A CA 1.516 53.444 52.037 -0.181 0.000 0.631 98 A CB -0.802 18.132 19.000 -0.110 0.000 0.814 98 A HN 0.880 nan 8.150 nan 0.000 0.446 99 Y N -3.511 116.620 120.300 -0.282 0.000 2.571 99 Y HA 0.158 4.708 4.550 -0.000 0.000 0.294 99 Y C 1.603 177.344 175.900 -0.264 0.000 1.141 99 Y CA 0.340 58.262 58.100 -0.297 0.000 1.308 99 Y CB -0.913 37.313 38.460 -0.390 0.000 1.002 99 Y HN 0.215 nan 8.280 nan 0.000 0.551 100 F N 0.859 120.678 119.950 -0.217 0.000 2.512 100 F HA 0.149 4.676 4.527 -0.000 0.000 0.296 100 F C 0.963 176.725 175.800 -0.064 0.000 1.110 100 F CA 0.355 58.279 58.000 -0.126 0.000 1.446 100 F CB -0.085 38.788 39.000 -0.212 0.000 1.092 100 F HN -0.148 nan 8.300 nan 0.000 0.554 101 R N 0.769 121.321 120.500 0.088 0.000 3.416 101 R HA -0.202 4.138 4.340 -0.000 0.000 0.263 101 R C -0.463 175.867 176.300 0.050 0.000 1.053 101 R CA 0.278 56.409 56.100 0.052 0.000 0.705 101 R CB -1.870 28.459 30.300 0.048 0.000 1.124 101 R HN 0.304 nan 8.270 nan 0.000 0.444 102 R N 0.562 121.092 120.500 0.049 0.000 2.407 102 R HA 0.252 4.592 4.340 -0.000 0.000 0.303 102 R C 0.764 177.066 176.300 0.004 0.000 0.981 102 R CA -0.078 56.034 56.100 0.020 0.000 0.905 102 R CB 1.374 31.672 30.300 -0.003 0.000 1.099 102 R HN 0.194 nan 8.270 nan 0.000 0.459 103 T N -0.407 114.145 114.554 -0.003 0.000 2.874 103 T HA 0.220 4.570 4.350 -0.000 0.000 0.281 103 T C -1.847 172.844 174.700 -0.015 0.000 0.994 103 T CA -1.794 60.299 62.100 -0.011 0.000 1.015 103 T CB 1.318 70.179 68.868 -0.012 0.000 1.028 103 T HN 0.223 nan 8.240 nan 0.000 0.523 104 P HA -0.096 nan 4.420 nan 0.000 0.216 104 P C 1.711 179.007 177.300 -0.005 0.000 1.153 104 P CA 0.428 63.509 63.100 -0.031 0.000 0.858 104 P CB -0.090 31.578 31.700 -0.054 0.000 0.789 105 L N 0.240 121.456 121.223 -0.012 0.000 1.989 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 105 L C 1.607 178.478 176.870 0.002 0.000 1.071 105 L CA 2.137 56.972 54.840 -0.008 0.000 0.749 105 L CB -1.542 40.503 42.059 -0.023 0.000 0.890 105 L HN -0.122 nan 8.230 nan 0.000 0.431 106 D N -0.142 120.256 120.400 -0.003 0.000 2.133 106 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 106 D C 2.287 178.591 176.300 0.008 0.000 0.997 106 D CA 2.172 56.170 54.000 -0.003 0.000 0.840 106 D CB -0.176 40.619 40.800 -0.009 0.000 0.947 106 D HN 0.506 nan 8.370 nan 0.000 0.452 107 I N 0.882 121.468 120.570 0.028 0.000 2.286 107 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 107 I C 2.526 178.743 176.117 0.166 0.000 1.104 107 I CA 0.737 62.079 61.300 0.070 0.000 1.397 107 I CB -0.250 37.791 38.000 0.068 0.000 1.072 107 I HN -0.097 nan 8.210 nan 0.000 0.417 108 A N 1.180 124.116 122.820 0.194 0.000 1.933 108 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 108 A C 2.307 179.918 177.584 0.044 0.000 1.175 108 A CA 1.428 53.587 52.037 0.204 0.000 0.628 108 A CB -0.815 18.288 19.000 0.171 0.000 0.814 108 A HN 0.378 nan 8.150 nan 0.000 0.444 109 L N -0.426 120.810 121.223 0.021 0.000 2.093 109 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 109 L C 2.015 178.881 176.870 -0.006 0.000 1.085 109 L CA 0.324 55.159 54.840 -0.008 0.000 0.755 109 L CB -0.867 41.183 42.059 -0.014 0.000 0.904 109 L HN 0.485 nan 8.230 nan 0.000 0.435 113 V N 3.383 123.297 119.914 -0.001 0.000 2.343 113 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 113 V C 2.542 178.644 176.094 0.013 0.000 1.051 113 V CA 2.362 64.668 62.300 0.011 0.000 1.036 113 V CB -0.919 30.913 31.823 0.015 0.000 0.654 113 V HN 0.546 nan 8.190 nan 0.000 0.451 114 L N -0.614 120.620 121.223 0.019 0.000 2.046 114 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 114 L C 2.488 179.363 176.870 0.009 0.000 1.077 114 L CA 1.097 55.953 54.840 0.026 0.000 0.747 114 L CB -0.744 41.361 42.059 0.077 0.000 0.896 114 L HN 0.191 nan 8.230 nan 0.000 0.432 115 V N -0.415 119.502 119.914 0.006 0.000 2.287 115 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 115 V C 2.573 178.675 176.094 0.014 0.000 1.053 115 V CA 2.418 64.724 62.300 0.011 0.000 1.027 115 V CB -0.843 30.985 31.823 0.009 0.000 0.646 115 V HN 0.483 nan 8.190 nan 0.000 0.447 116 T N -0.567 113.995 114.554 0.015 0.000 2.788 116 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 116 T C 1.917 176.622 174.700 0.007 0.000 1.044 116 T CA 1.583 63.693 62.100 0.016 0.000 1.139 116 T CB -0.263 68.618 68.868 0.020 0.000 0.867 116 T HN 0.568 nan 8.240 nan 0.000 0.454 117 Q N 0.238 120.037 119.800 -0.001 0.000 2.124 117 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 117 Q C 2.546 178.534 176.000 -0.020 0.000 0.977 117 Q CA 1.130 56.924 55.803 -0.015 0.000 0.850 117 Q CB -0.352 28.368 28.738 -0.031 0.000 0.901 117 Q HN 0.368 nan 8.270 nan 0.000 0.429 118 V N 0.984 120.887 119.914 -0.017 0.000 2.307 118 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 118 V C 2.140 178.237 176.094 0.005 0.000 1.045 118 V CA 1.462 63.755 62.300 -0.011 0.000 1.024 118 V CB -0.482 31.341 31.823 -0.000 0.000 0.651 118 V HN 0.342 nan 8.190 nan 0.000 0.449 119 L N 0.757 121.986 121.223 0.010 0.000 2.131 119 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 119 L C 2.294 179.172 176.870 0.013 0.000 1.092 119 L CA 1.904 56.753 54.840 0.015 0.000 0.759 119 L CB -0.820 41.250 42.059 0.018 0.000 0.903 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 T N -4.772 109.787 114.554 0.009 0.000 3.206 120 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 120 T C 1.487 176.191 174.700 0.007 0.000 1.042 120 T CA 0.352 62.457 62.100 0.009 0.000 0.931 120 T CB -0.016 68.857 68.868 0.007 0.000 1.029 120 T HN 0.303 nan 8.240 nan 0.000 0.564 121 S N 0.650 116.355 115.700 0.008 0.000 2.603 121 S HA 0.489 4.959 4.470 -0.000 0.000 0.220 121 S C 1.170 175.784 174.600 0.023 0.000 0.967 121 S CA -0.231 57.974 58.200 0.008 0.000 0.920 121 S CB -0.502 62.699 63.200 0.002 0.000 0.773 121 S HN 0.763 nan 8.310 nan 0.000 0.529 122 A N 0.890 123.726 122.820 0.027 0.000 2.561 122 A HA 0.481 4.801 4.320 -0.000 0.000 0.234 122 A C 1.633 179.241 177.584 0.039 0.000 1.055 122 A CA 0.394 52.455 52.037 0.041 0.000 0.756 122 A CB -1.064 17.956 19.000 0.034 0.000 0.986 122 A HN 1.559 nan 8.150 nan 0.000 0.505 123 G N 1.250 110.086 108.800 0.060 0.000 2.304 123 G HA2 0.047 4.007 3.960 -0.000 0.000 0.252 123 G HA3 0.047 4.007 3.960 -0.000 0.000 0.252 123 G C 1.910 176.838 174.900 0.047 0.000 1.014 123 G CA 1.007 46.132 45.100 0.041 0.000 0.619 123 G HN 2.923 nan 8.290 nan 0.000 0.525 124 G N -1.049 107.780 108.800 0.048 0.000 2.652 124 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.318 124 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.318 124 G C 0.412 175.320 174.900 0.014 0.000 1.295 124 G CA 1.433 46.554 45.100 0.035 0.000 0.999 124 G HN 1.604 nan 8.290 nan 0.000 0.548 125 V N 1.804 121.724 119.914 0.011 0.000 2.288 125 V HA 0.554 4.674 4.120 -0.000 0.000 0.266 125 V C 1.353 177.445 176.094 -0.004 0.000 1.048 125 V CA 1.048 63.347 62.300 -0.002 0.000 0.842 125 V CB -0.023 31.794 31.823 -0.010 0.000 1.064 125 V HN 2.578 nan 8.190 nan 0.000 0.472 126 G N 3.760 112.553 108.800 -0.013 0.000 2.221 126 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 126 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 126 G C 0.294 175.164 174.900 -0.050 0.000 1.041 126 G CA 0.584 45.667 45.100 -0.027 0.000 0.807 126 G HN 1.057 nan 8.290 nan 0.000 0.502 127 T N -3.878 110.642 114.554 -0.055 0.000 2.949 127 T HA 0.694 5.044 4.350 -0.000 0.000 0.287 127 T C 1.328 175.930 174.700 -0.163 0.000 1.034 127 T CA 0.697 62.709 62.100 -0.147 0.000 1.018 127 T CB 1.778 70.572 68.868 -0.124 0.000 1.135 127 T HN 0.879 nan 8.240 nan 0.000 0.532 128 T N -1.656 112.713 114.554 -0.310 0.000 3.122 128 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 128 T C 0.094 174.707 174.700 -0.144 0.000 1.067 128 T CA -0.391 61.581 62.100 -0.214 0.000 0.966 128 T CB -0.965 67.770 68.868 -0.222 0.000 1.002 128 T HN 0.640 nan 8.240 nan 0.000 0.542 129 Y N 3.152 123.452 120.300 0.000 0.000 2.346 129 Y HA 0.365 4.915 4.550 0.000 0.000 0.330 129 Y C -1.711 174.191 175.900 0.004 0.000 1.178 129 Y CA -2.719 55.383 58.100 0.003 0.000 1.331 129 Y CB 0.709 39.172 38.460 0.006 0.000 1.253 129 Y HN 0.102 nan 8.280 nan 0.000 0.529 130 P HA 0.155 nan 4.420 nan 0.000 0.276 130 P C -1.002 176.347 177.300 0.081 0.000 1.261 130 P CA -0.486 62.674 63.100 0.100 0.000 0.800 130 P CB 0.780 32.526 31.700 0.077 0.000 1.066 131 A N 1.939 124.791 122.820 0.053 0.000 2.462 131 A HA 0.436 4.756 4.320 -0.000 0.000 0.243 131 A C -1.797 175.807 177.584 0.033 0.000 1.076 131 A CA -0.969 51.091 52.037 0.039 0.000 0.773 131 A CB -1.343 17.674 19.000 0.029 0.000 1.010 131 A HN 0.457 nan 8.150 nan 0.000 0.493 132 P HA 0.230 nan 4.420 nan 0.000 0.274 132 P C -0.460 176.859 177.300 0.031 0.000 1.256 132 P CA -0.351 62.765 63.100 0.026 0.000 0.795 132 P CB 0.576 32.290 31.700 0.024 0.000 1.038 133 K N -0.514 119.907 120.400 0.036 0.000 2.120 133 K HA 0.459 4.779 4.320 -0.000 0.000 0.245 133 K C -0.393 176.233 176.600 0.044 0.000 1.024 133 K CA -0.640 55.670 56.287 0.039 0.000 0.906 133 K CB 0.524 33.049 32.500 0.042 0.000 1.051 133 K HN 0.180 nan 8.250 nan 0.000 0.491 134 V N 2.179 122.122 119.914 0.049 0.000 2.760 134 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 134 V C -1.903 174.232 176.094 0.068 0.000 1.077 134 V CA -0.974 61.361 62.300 0.058 0.000 0.910 134 V CB 1.828 33.682 31.823 0.052 0.000 1.008 134 V HN 0.511 nan 8.190 nan 0.000 0.424 135 L N 7.090 128.359 121.223 0.077 0.000 2.319 135 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 135 L C -0.698 176.236 176.870 0.106 0.000 1.005 135 L CA -0.058 54.831 54.840 0.083 0.000 0.828 135 L CB 1.804 43.894 42.059 0.051 0.000 1.227 135 L HN 0.496 nan 8.230 nan 0.000 0.415 136 V N 6.115 126.112 119.914 0.139 0.000 2.432 136 V HA 0.419 4.539 4.120 -0.000 0.000 0.271 136 V C -0.178 176.037 176.094 0.202 0.000 1.046 136 V CA -0.408 61.988 62.300 0.161 0.000 0.945 136 V CB 1.378 33.311 31.823 0.184 0.000 0.992 136 V HN 0.530 nan 8.190 nan 0.000 0.471 137 V N 4.747 124.777 119.914 0.193 0.000 2.444 137 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 137 V C 0.212 176.494 176.094 0.314 0.000 1.022 137 V CA -0.592 61.794 62.300 0.143 0.000 0.850 137 V CB 2.139 34.024 31.823 0.103 0.000 0.992 137 V HN 0.966 nan 8.190 nan 0.000 0.426 138 S N 6.586 122.469 115.700 0.305 0.000 2.523 138 S HA 0.531 5.001 4.470 -0.000 0.000 0.275 138 S C -2.216 172.414 174.600 0.050 0.000 1.281 138 S CA -1.173 57.170 58.200 0.239 0.000 1.050 138 S CB 1.145 64.440 63.200 0.159 0.000 0.937 138 S HN 0.598 nan 8.310 nan 0.000 0.492 139 P HA 0.372 nan 4.420 nan 0.000 0.274 139 P C -2.780 174.510 177.300 -0.017 0.000 1.246 139 P CA -1.701 61.422 63.100 0.038 0.000 0.795 139 P CB -0.771 30.955 31.700 0.044 0.000 1.006 140 P HA 0.279 nan 4.420 nan 0.000 0.272 140 P C -2.381 174.890 177.300 -0.049 0.000 1.230 140 P CA -1.467 61.612 63.100 -0.035 0.000 0.788 140 P CB -1.354 30.336 31.700 -0.017 0.000 0.949 141 P HA 0.076 nan 4.420 nan 0.000 0.269 141 P C -0.089 177.147 177.300 -0.106 0.000 1.209 141 P CA 0.201 63.247 63.100 -0.091 0.000 0.776 141 P CB 0.277 31.926 31.700 -0.084 0.000 0.876 142 L N 1.149 122.279 121.223 -0.156 0.000 2.479 142 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 142 L C 0.901 177.677 176.870 -0.156 0.000 1.236 142 L CA 0.130 54.836 54.840 -0.223 0.000 0.823 142 L CB -0.101 41.754 42.059 -0.340 0.000 1.098 142 L HN 0.419 nan 8.230 nan 0.000 0.500 143 A N 1.240 123.961 122.820 -0.164 0.000 2.486 143 A HA 0.837 5.157 4.320 -0.000 0.000 0.289 143 A C -2.518 175.009 177.584 -0.095 0.000 1.176 143 A CA -1.449 50.527 52.037 -0.101 0.000 0.757 143 A CB 0.664 19.622 19.000 -0.070 0.000 1.337 143 A HN 0.489 nan 8.150 nan 0.000 0.423 147 H N 2.162 121.367 119.070 0.225 0.000 2.742 147 H HA 0.168 4.724 4.556 0.000 0.000 0.302 147 H C -1.757 173.691 175.328 0.200 0.000 1.069 147 H CA -1.051 55.126 56.048 0.214 0.000 1.446 147 H CB 1.798 31.707 29.762 0.245 0.000 1.462 147 H HN -0.111 nan 8.280 nan 0.000 0.499 148 P HA -0.172 nan 4.420 nan 0.000 0.218 148 P C 1.788 179.291 177.300 0.338 0.000 1.148 148 P CA 1.072 64.273 63.100 0.169 0.000 0.822 148 P CB -0.028 31.715 31.700 0.072 0.000 0.784 149 W N -0.513 121.013 121.300 0.376 0.000 2.381 149 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 149 W C 1.722 178.342 176.519 0.170 0.000 1.205 149 W CA 0.970 58.414 57.345 0.165 0.000 1.285 149 W CB -0.809 28.637 29.460 -0.023 0.000 1.133 149 W HN -0.073 nan 8.180 nan 0.000 0.521 150 F N 1.150 121.227 119.950 0.212 0.000 2.102 150 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 150 F C 2.756 178.602 175.800 0.078 0.000 1.105 150 F CA 1.689 59.762 58.000 0.121 0.000 1.239 150 F CB -0.698 38.431 39.000 0.214 0.000 0.991 150 F HN -0.086 nan 8.300 nan 0.000 0.474 151 Q N 0.394 120.363 119.800 0.281 0.000 2.096 151 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 151 Q C 2.258 178.283 176.000 0.041 0.000 0.993 151 Q CA 1.835 57.726 55.803 0.147 0.000 0.862 151 Q CB -0.454 28.354 28.738 0.117 0.000 0.915 151 Q HN 0.495 nan 8.270 nan 0.000 0.416 152 L N 0.380 121.564 121.223 -0.066 0.000 1.976 152 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 152 L C 2.494 179.184 176.870 -0.300 0.000 1.071 152 L CA 1.257 55.976 54.840 -0.201 0.000 0.746 152 L CB -0.554 41.312 42.059 -0.321 0.000 0.890 152 L HN 0.372 nan 8.230 nan 0.000 0.432 153 I N -4.083 116.180 120.570 -0.512 0.000 2.614 153 I HA -0.217 3.953 4.170 -0.000 0.000 0.258 153 I C 1.509 177.379 176.117 -0.412 0.000 1.189 153 I CA 1.453 62.469 61.300 -0.473 0.000 1.462 153 I CB -0.305 37.356 38.000 -0.565 0.000 1.092 153 I HN 0.029 nan 8.210 nan 0.000 0.442 154 F N 1.946 121.813 119.950 -0.138 0.000 2.639 154 F HA 0.309 4.836 4.527 -0.000 0.000 0.300 154 F C 1.089 176.832 175.800 -0.095 0.000 1.109 154 F CA -0.502 57.428 58.000 -0.116 0.000 1.335 154 F CB 0.026 38.958 39.000 -0.113 0.000 1.014 154 F HN 0.110 nan 8.300 nan 0.000 0.537 155 E N 0.383 120.596 120.200 0.021 0.000 2.465 155 E HA 0.209 4.559 4.350 -0.000 0.000 0.260 155 E C 1.373 177.978 176.600 0.008 0.000 0.980 155 E CA 0.946 57.352 56.400 0.011 0.000 0.927 155 E CB 0.348 30.036 29.700 -0.020 0.000 0.934 155 E HN 0.533 nan 8.360 nan 0.000 0.459 156 G N 2.940 111.748 108.800 0.013 0.000 2.212 156 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.266 156 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.266 156 G C 0.867 175.776 174.900 0.015 0.000 0.978 156 G CA 0.514 45.617 45.100 0.005 0.000 0.632 156 G HN 0.790 nan 8.290 nan 0.000 0.537 157 G N 0.104 108.937 108.800 0.054 0.000 2.394 157 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 157 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 157 G C 1.255 176.159 174.900 0.007 0.000 1.165 157 G CA 1.606 46.758 45.100 0.086 0.000 0.784 157 G HN 0.679 nan 8.290 nan 0.000 0.535 158 E N -0.114 120.070 120.200 -0.027 0.000 2.051 158 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 158 E C 2.408 178.975 176.600 -0.055 0.000 0.991 158 E CA 1.431 57.790 56.400 -0.069 0.000 0.799 158 E CB -0.143 29.514 29.700 -0.073 0.000 0.748 158 E HN 0.363 nan 8.360 nan 0.000 0.449 159 Q N 1.262 121.039 119.800 -0.038 0.000 2.061 159 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 159 Q C 1.802 177.775 176.000 -0.046 0.000 0.984 159 Q CA 2.186 57.965 55.803 -0.039 0.000 0.846 159 Q CB -0.076 28.645 28.738 -0.028 0.000 0.902 159 Q HN 0.213 nan 8.270 nan 0.000 0.421 160 K N -0.606 119.771 120.400 -0.039 0.000 2.057 160 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 160 K C 2.119 178.674 176.600 -0.074 0.000 1.049 160 K CA 1.737 57.995 56.287 -0.048 0.000 0.931 160 K CB -0.380 32.102 32.500 -0.029 0.000 0.714 160 K HN 0.548 nan 8.250 nan 0.000 0.440 161 T N -0.891 113.618 114.554 -0.075 0.000 2.881 161 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 161 T C 2.044 176.677 174.700 -0.112 0.000 1.068 161 T CA 1.648 63.685 62.100 -0.104 0.000 1.131 161 T CB -0.783 68.022 68.868 -0.104 0.000 0.871 161 T HN 0.331 nan 8.240 nan 0.000 0.479 162 T N -0.225 114.274 114.554 -0.091 0.000 3.007 162 T HA 0.009 4.359 4.350 -0.000 0.000 0.270 162 T C 1.606 176.251 174.700 -0.091 0.000 1.107 162 T CA 0.688 62.738 62.100 -0.084 0.000 1.118 162 T CB -0.238 68.591 68.868 -0.066 0.000 0.889 162 T HN 0.345 nan 8.240 nan 0.000 0.506 163 E N 0.596 120.733 120.200 -0.104 0.000 2.452 163 E HA 0.280 4.630 4.350 -0.000 0.000 0.197 163 E C 2.040 178.541 176.600 -0.165 0.000 1.022 163 E CA 0.013 56.347 56.400 -0.111 0.000 0.890 163 E CB -0.030 29.616 29.700 -0.090 0.000 0.918 163 E HN 0.518 nan 8.360 nan 0.000 0.496 164 L N 0.518 121.602 121.223 -0.233 0.000 2.141 164 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 164 L C 2.451 179.089 176.870 -0.387 0.000 1.094 164 L CA 1.035 55.603 54.840 -0.453 0.000 0.763 164 L CB -0.470 41.218 42.059 -0.617 0.000 0.908 164 L HN 0.054 nan 8.230 nan 0.000 0.437 165 A N 0.255 122.975 122.820 -0.167 0.000 1.902 165 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 165 A C 2.433 179.935 177.584 -0.137 0.000 1.181 165 A CA 1.727 53.770 52.037 0.011 0.000 0.623 165 A CB -0.541 18.510 19.000 0.085 0.000 0.818 165 A HN 0.342 nan 8.150 nan 0.000 0.443 166 R N 0.014 120.436 120.500 -0.130 0.000 2.073 166 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 166 R C 2.101 178.313 176.300 -0.147 0.000 1.134 166 R CA 2.262 58.281 56.100 -0.135 0.000 0.952 166 R CB -0.478 29.767 30.300 -0.093 0.000 0.850 166 R HN 0.501 nan 8.270 nan 0.000 0.433 167 V N -1.920 117.924 119.914 -0.116 0.000 2.488 167 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 167 V C 1.971 178.099 176.094 0.055 0.000 1.046 167 V CA 1.027 63.303 62.300 -0.041 0.000 1.053 167 V CB -0.977 30.837 31.823 -0.016 0.000 0.679 167 V HN 0.181 nan 8.190 nan 0.000 0.458 168 Y N 1.364 121.561 120.300 -0.172 0.000 2.242 168 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 168 Y C 3.207 178.800 175.900 -0.512 0.000 1.137 168 Y CA 1.013 58.999 58.100 -0.191 0.000 1.181 168 Y CB -1.098 37.372 38.460 0.016 0.000 0.989 168 Y HN 0.406 nan 8.280 nan 0.000 0.527 169 S N -0.130 115.127 115.700 -0.739 0.000 2.368 169 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 169 S C 2.341 176.744 174.600 -0.328 0.000 1.030 169 S CA 1.139 58.783 58.200 -0.927 0.000 0.999 169 S CB -0.420 62.305 63.200 -0.792 0.000 0.844 169 S HN 0.417 nan 8.310 nan 0.000 0.459 170 A N 1.407 124.111 122.820 -0.194 0.000 1.877 170 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 170 A C 2.163 179.740 177.584 -0.013 0.000 1.186 170 A CA 1.678 53.670 52.037 -0.075 0.000 0.620 170 A CB -0.960 18.000 19.000 -0.067 0.000 0.822 170 A HN 0.578 nan 8.150 nan 0.000 0.443 171 L N -0.129 121.080 121.223 -0.024 0.000 1.989 171 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 171 L C 2.670 179.585 176.870 0.077 0.000 1.071 171 L CA 2.452 57.303 54.840 0.018 0.000 0.749 171 L CB -0.853 41.202 42.059 -0.008 0.000 0.890 171 L HN 0.335 nan 8.230 nan 0.000 0.431 172 A N -1.376 121.460 122.820 0.027 0.000 1.902 172 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 172 A C 2.539 180.173 177.584 0.084 0.000 1.181 172 A CA 2.084 54.164 52.037 0.071 0.000 0.623 172 A CB -1.277 17.796 19.000 0.121 0.000 0.818 172 A HN 0.602 nan 8.150 nan 0.000 0.443 173 S N -1.446 114.290 115.700 0.060 0.000 2.359 173 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 173 S C 0.911 175.572 174.600 0.102 0.000 1.035 173 S CA 0.786 59.027 58.200 0.068 0.000 1.018 173 S CB -0.524 62.703 63.200 0.045 0.000 0.876 173 S HN 0.441 nan 8.310 nan 0.000 0.448 177 V N -2.081 117.868 119.914 0.059 0.000 3.001 177 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 177 V C -2.719 173.440 176.094 0.108 0.000 1.099 177 V CA -2.556 59.787 62.300 0.072 0.000 0.989 177 V CB 2.042 33.907 31.823 0.069 0.000 1.040 177 V HN -0.082 nan 8.190 nan 0.000 0.434 178 P HA 0.396 nan 4.420 nan 0.000 0.269 178 P C -1.296 176.138 177.300 0.223 0.000 1.215 178 P CA 0.196 63.381 63.100 0.141 0.000 0.780 178 P CB 0.210 31.964 31.700 0.090 0.000 0.898 179 F N 3.127 123.136 119.950 0.099 0.000 2.578 179 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 179 F C -1.997 173.925 175.800 0.203 0.000 1.094 179 F CA -1.209 56.867 58.000 0.127 0.000 0.923 179 F CB 1.336 40.396 39.000 0.100 0.000 1.230 179 F HN 0.194 nan 8.300 nan 0.000 0.450 180 F N 4.847 124.106 119.950 -1.152 0.000 2.588 180 F HA 0.358 4.885 4.527 -0.000 0.000 0.314 180 F C -1.561 173.553 175.800 -1.145 0.000 1.134 180 F CA -0.741 56.681 58.000 -0.964 0.000 0.961 180 F CB 1.236 39.980 39.000 -0.426 0.000 1.239 180 F HN 0.477 nan 8.300 nan 0.000 0.448 181 D N 4.551 124.010 120.400 -1.568 0.000 2.396 181 D HA 0.445 5.085 4.640 -0.000 0.000 0.225 181 D C 0.841 176.493 176.300 -1.081 0.000 1.121 181 D CA 0.351 53.793 54.000 -0.931 0.000 0.853 181 D CB 1.758 42.309 40.800 -0.415 0.000 1.043 181 D HN 0.712 nan 8.370 nan 0.000 0.500 182 A N 3.329 125.795 122.820 -0.590 0.000 1.978 182 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 182 A C 2.036 179.438 177.584 -0.303 0.000 1.170 182 A CA 1.680 53.512 52.037 -0.341 0.000 0.636 182 A CB -0.749 18.167 19.000 -0.141 0.000 0.810 182 A HN 0.631 nan 8.150 nan 0.000 0.448 183 G N -0.250 108.393 108.800 -0.262 0.000 2.509 183 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 183 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 183 G C 1.727 176.506 174.900 -0.201 0.000 1.124 183 G CA 1.414 46.399 45.100 -0.191 0.000 0.776 183 G HN 0.866 nan 8.290 nan 0.000 0.547 184 S N -0.042 115.486 115.700 -0.286 0.000 2.489 184 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 184 S C 1.979 176.481 174.600 -0.163 0.000 0.995 184 S CA 1.288 59.350 58.200 -0.230 0.000 0.934 184 S CB 0.093 63.109 63.200 -0.306 0.000 0.771 184 S HN 0.641 nan 8.310 nan 0.000 0.522 185 V N -1.035 118.781 119.914 -0.164 0.000 3.572 185 V HA 0.546 4.666 4.120 -0.000 0.000 0.260 185 V C 0.410 176.426 176.094 -0.130 0.000 1.324 185 V CA -0.212 62.032 62.300 -0.093 0.000 1.068 185 V CB -0.576 31.249 31.823 0.003 0.000 0.837 185 V HN 0.639 nan 8.190 nan 0.000 0.450 186 I N -0.694 119.770 120.570 -0.178 0.000 2.969 186 I HA 0.893 5.063 4.170 -0.000 0.000 0.307 186 I C -0.486 175.524 176.117 -0.177 0.000 1.149 186 I CA -0.653 60.523 61.300 -0.207 0.000 1.008 186 I CB 2.301 40.094 38.000 -0.345 0.000 1.232 186 I HN 0.073 nan 8.210 nan 0.000 0.435 187 S N 1.104 116.715 115.700 -0.148 0.000 2.593 187 S HA 0.484 4.954 4.470 -0.000 0.000 0.297 187 S C -0.096 174.451 174.600 -0.088 0.000 1.112 187 S CA -0.642 57.496 58.200 -0.103 0.000 1.043 187 S CB 1.460 64.618 63.200 -0.071 0.000 1.054 187 S HN 0.667 nan 8.310 nan 0.000 0.516 188 T N 2.712 117.252 114.554 -0.023 0.000 2.825 188 T HA 0.146 4.496 4.350 -0.000 0.000 0.270 188 T C -0.257 174.472 174.700 0.050 0.000 0.919 188 T CA 0.004 62.144 62.100 0.067 0.000 1.159 188 T CB -0.293 68.597 68.868 0.038 0.000 0.889 188 T HN 0.562 nan 8.240 nan 0.000 0.565 189 D N 1.939 122.389 120.400 0.083 0.000 2.398 189 D HA 0.143 4.783 4.640 -0.000 0.000 0.210 189 D C 1.469 177.840 176.300 0.118 0.000 1.094 189 D CA -0.046 53.995 54.000 0.068 0.000 0.839 189 D CB 0.234 41.054 40.800 0.034 0.000 0.963 189 D HN 0.622 nan 8.370 nan 0.000 0.506 190 G N 0.943 109.853 108.800 0.183 0.000 2.484 190 G HA2 0.040 4.000 3.960 -0.000 0.000 0.235 190 G HA3 0.040 4.000 3.960 -0.000 0.000 0.235 190 G C 1.329 176.325 174.900 0.159 0.000 1.282 190 G CA -0.399 44.834 45.100 0.222 0.000 0.857 190 G HN 0.100 nan 8.290 nan 0.000 0.571 191 V N 1.298 121.317 119.914 0.174 0.000 2.688 191 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 191 V C 2.273 178.461 176.094 0.156 0.000 1.084 191 V CA 2.697 65.086 62.300 0.149 0.000 1.103 191 V CB -0.386 31.529 31.823 0.153 0.000 0.688 191 V HN 0.899 nan 8.190 nan 0.000 0.480 192 D N -0.872 119.639 120.400 0.184 0.000 2.349 192 D HA 0.171 4.811 4.640 -0.000 0.000 0.215 192 D C 1.570 177.871 176.300 0.001 0.000 1.016 192 D CA 0.942 55.049 54.000 0.178 0.000 0.870 192 D CB -0.048 40.924 40.800 0.287 0.000 0.917 192 D HN 0.603 nan 8.370 nan 0.000 0.524 193 G N 0.229 109.008 108.800 -0.035 0.000 2.176 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 193 G C 0.838 175.558 174.900 -0.300 0.000 0.979 193 G CA 0.511 45.535 45.100 -0.127 0.000 0.641 193 G HN 0.464 nan 8.290 nan 0.000 0.530 194 I N -1.252 119.075 120.570 -0.405 0.000 4.228 194 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 194 I C 1.214 176.943 176.117 -0.647 0.000 1.206 194 I CA -0.157 60.704 61.300 -0.731 0.000 1.322 194 I CB 0.239 37.489 38.000 -1.250 0.000 1.411 194 I HN 0.175 nan 8.210 nan 0.000 0.454 195 H N -0.361 118.624 119.070 -0.142 0.000 2.585 195 H HA 0.480 5.036 4.556 -0.000 0.000 0.338 195 H C -0.942 174.548 175.328 0.269 0.000 1.295 195 H CA -0.523 55.505 56.048 -0.032 0.000 1.356 195 H CB 1.007 30.825 29.762 0.092 0.000 1.736 195 H HN -0.145 nan 8.280 nan 0.000 0.629 196 F N 0.620 120.800 119.950 0.383 0.000 2.397 196 F HA 0.244 4.771 4.527 -0.000 0.000 0.331 196 F C 0.922 176.904 175.800 0.304 0.000 1.090 196 F CA -1.120 57.031 58.000 0.251 0.000 1.065 196 F CB 1.547 40.663 39.000 0.194 0.000 1.184 196 F HN 0.513 nan 8.300 nan 0.000 0.499 197 T N -1.754 113.011 114.554 0.350 0.000 2.788 197 T HA 0.116 4.466 4.350 -0.000 0.000 0.287 197 T C 0.910 175.610 174.700 -0.001 0.000 1.007 197 T CA -0.686 61.555 62.100 0.235 0.000 1.005 197 T CB 1.087 70.033 68.868 0.130 0.000 1.012 197 T HN 0.664 nan 8.240 nan 0.000 0.530 198 E N 0.520 120.690 120.200 -0.050 0.000 2.085 198 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 198 E C 2.445 178.967 176.600 -0.130 0.000 0.994 198 E CA 1.272 57.548 56.400 -0.206 0.000 0.801 198 E CB -0.439 29.228 29.700 -0.054 0.000 0.743 198 E HN 0.788 nan 8.360 nan 0.000 0.453 199 A N 1.517 124.298 122.820 -0.065 0.000 1.898 199 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 199 A C 1.801 179.317 177.584 -0.113 0.000 1.181 199 A CA 1.590 53.585 52.037 -0.069 0.000 0.620 199 A CB -0.691 18.282 19.000 -0.044 0.000 0.819 199 A HN 0.225 nan 8.150 nan 0.000 0.442 200 N N 0.158 118.774 118.700 -0.140 0.000 2.069 200 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 200 N C 1.568 176.902 175.510 -0.293 0.000 1.031 200 N CA 1.320 54.195 53.050 -0.292 0.000 0.852 200 N CB -0.220 38.035 38.487 -0.387 0.000 1.018 200 N HN 0.500 nan 8.380 nan 0.000 0.423 201 N N 0.995 119.617 118.700 -0.129 0.000 2.120 201 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 201 N C 1.760 177.275 175.510 0.008 0.000 1.024 201 N CA 0.724 53.794 53.050 0.034 0.000 0.852 201 N CB -0.160 38.302 38.487 -0.041 0.000 1.003 201 N HN 0.313 nan 8.380 nan 0.000 0.424 202 R N 1.188 121.651 120.500 -0.060 0.000 2.070 202 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 202 R C 1.147 177.414 176.300 -0.055 0.000 1.137 202 R CA 1.672 57.746 56.100 -0.044 0.000 0.945 202 R CB -0.045 30.223 30.300 -0.053 0.000 0.845 202 R HN 0.104 nan 8.270 nan 0.000 0.430 203 D N 0.643 120.986 120.400 -0.094 0.000 2.117 203 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 203 D C 1.842 178.071 176.300 -0.119 0.000 0.987 203 D CA 0.832 54.770 54.000 -0.103 0.000 0.829 203 D CB -0.226 40.501 40.800 -0.122 0.000 0.961 203 D HN 0.174 nan 8.370 nan 0.000 0.460 204 L N 0.893 122.013 121.223 -0.172 0.000 2.027 204 L HA 0.046 4.386 4.340 -0.000 0.000 0.206 204 L C 2.231 179.001 176.870 -0.166 0.000 1.074 204 L CA 1.955 56.659 54.840 -0.227 0.000 0.745 204 L CB -0.978 40.829 42.059 -0.420 0.000 0.898 204 L HN 0.055 nan 8.230 nan 0.000 0.433 205 G N -1.021 107.774 108.800 -0.009 0.000 2.446 205 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 205 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 205 G C 1.559 176.448 174.900 -0.017 0.000 1.168 205 G CA 1.165 46.324 45.100 0.098 0.000 0.771 205 G HN 0.328 nan 8.290 nan 0.000 0.551 206 V N 1.424 121.309 119.914 -0.049 0.000 2.343 206 V HA -0.120 3.999 4.120 -0.000 0.000 0.247 206 V C 3.317 179.338 176.094 -0.122 0.000 1.051 206 V CA 2.083 64.338 62.300 -0.074 0.000 1.036 206 V CB -0.780 31.006 31.823 -0.062 0.000 0.654 206 V HN 0.493 nan 8.190 nan 0.000 0.451 207 A N -0.425 122.309 122.820 -0.143 0.000 1.898 207 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 207 A C 2.179 179.521 177.584 -0.403 0.000 1.181 207 A CA 1.629 53.539 52.037 -0.213 0.000 0.620 207 A CB -0.519 18.421 19.000 -0.101 0.000 0.819 207 A HN 0.500 nan 8.150 nan 0.000 0.442 208 L N -0.770 120.224 121.223 -0.382 0.000 2.201 208 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 208 L C 3.015 179.710 176.870 -0.292 0.000 1.105 208 L CA 0.747 55.337 54.840 -0.416 0.000 0.775 208 L CB -0.461 41.421 42.059 -0.295 0.000 0.913 208 L HN 0.450 nan 8.230 nan 0.000 0.440 209 A N -0.350 122.340 122.820 -0.217 0.000 1.902 209 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 209 A C 2.310 179.748 177.584 -0.243 0.000 1.181 209 A CA 1.602 53.509 52.037 -0.218 0.000 0.623 209 A CB -0.370 18.532 19.000 -0.163 0.000 0.818 209 A HN 0.310 nan 8.150 nan 0.000 0.443 210 E N -0.048 120.017 120.200 -0.224 0.000 2.072 210 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 210 E C 2.160 178.631 176.600 -0.215 0.000 0.985 210 E CA 1.172 57.455 56.400 -0.194 0.000 0.801 210 E CB -0.301 29.302 29.700 -0.162 0.000 0.750 210 E HN 0.578 nan 8.360 nan 0.000 0.452 211 Q N 0.195 119.809 119.800 -0.310 0.000 2.061 211 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 211 Q C 2.440 178.322 176.000 -0.196 0.000 0.984 211 Q CA 1.247 56.874 55.803 -0.292 0.000 0.846 211 Q CB -0.688 27.765 28.738 -0.475 0.000 0.902 211 Q HN 0.218 nan 8.270 nan 0.000 0.421 212 V N 1.267 121.050 119.914 -0.218 0.000 2.287 212 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 212 V C 2.485 178.479 176.094 -0.166 0.000 1.053 212 V CA 1.903 64.089 62.300 -0.190 0.000 1.027 212 V CB -0.518 31.136 31.823 -0.283 0.000 0.646 212 V HN 0.333 nan 8.190 nan 0.000 0.447 213 R N 0.028 120.399 120.500 -0.215 0.000 2.083 213 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 213 R C 2.649 178.935 176.300 -0.024 0.000 1.137 213 R CA 1.798 57.835 56.100 -0.106 0.000 0.951 213 R CB -0.703 29.530 30.300 -0.111 0.000 0.851 213 R HN 0.537 nan 8.270 nan 0.000 0.434 214 S N 0.577 116.247 115.700 -0.051 0.000 2.419 214 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 214 S C 1.878 176.476 174.600 -0.003 0.000 1.016 214 S CA 0.903 59.089 58.200 -0.023 0.000 0.974 214 S CB -0.000 63.177 63.200 -0.038 0.000 0.786 214 S HN 0.242 nan 8.310 nan 0.000 0.492 215 L N 0.147 121.365 121.223 -0.008 0.000 2.249 215 L HA 0.325 4.665 4.340 -0.000 0.000 0.207 215 L C 0.893 177.789 176.870 0.044 0.000 1.090 215 L CA 0.322 55.171 54.840 0.015 0.000 0.802 215 L CB -0.056 42.006 42.059 0.005 0.000 0.947 215 L HN 0.272 nan 8.230 nan 0.000 0.453 216 L N 0.000 121.267 121.223 0.074 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.914 54.840 0.123 0.000 0.813 216 L CB 0.000 42.202 42.059 0.238 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502