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 1m6z_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 G N 0.447 109.254 108.800 0.011 0.000 2.420 2 G HA2 0.509 4.469 3.960 -0.001 0.000 0.284 2 G HA3 0.509 4.469 3.960 -0.001 0.000 0.284 2 G C -0.909 173.998 174.900 0.012 0.000 1.177 2 G CA -0.009 45.098 45.100 0.013 0.000 0.841 2 G HN 0.670 nan 8.290 nan 0.000 0.527 3 D N 1.254 121.659 120.400 0.009 0.000 2.414 3 D HA 0.456 5.096 4.640 -0.001 0.000 0.232 3 D C 1.103 177.412 176.300 0.016 0.000 1.070 3 D CA -0.222 53.783 54.000 0.008 0.000 0.839 3 D CB 1.510 42.309 40.800 -0.001 0.000 1.079 3 D HN 0.275 nan 8.370 nan 0.000 0.521 4 A N 4.000 126.840 122.820 0.034 0.000 1.902 4 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 4 A C 1.849 179.480 177.584 0.078 0.000 1.181 4 A CA 1.590 53.674 52.037 0.078 0.000 0.623 4 A CB -0.452 18.592 19.000 0.073 0.000 0.818 4 A HN 0.719 nan 8.150 nan 0.000 0.443 5 E N -0.125 120.097 120.200 0.036 0.000 2.110 5 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 5 E C 2.077 178.650 176.600 -0.045 0.000 0.988 5 E CA 1.015 57.419 56.400 0.006 0.000 0.804 5 E CB -0.255 29.446 29.700 0.003 0.000 0.745 5 E HN 0.539 nan 8.360 nan 0.000 0.458 6 A N 0.719 123.515 122.820 -0.041 0.000 1.902 6 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 6 A C 2.421 179.938 177.584 -0.111 0.000 1.181 6 A CA 1.592 53.591 52.037 -0.064 0.000 0.623 6 A CB -1.114 17.862 19.000 -0.041 0.000 0.818 6 A HN 0.446 nan 8.150 nan 0.000 0.443 7 G N -0.931 107.806 108.800 -0.105 0.000 2.443 7 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 7 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 7 G C 1.528 176.153 174.900 -0.459 0.000 1.131 7 G CA 0.988 45.983 45.100 -0.174 0.000 0.775 7 G HN 0.655 nan 8.290 nan 0.000 0.547 8 Q N 0.203 119.656 119.800 -0.578 0.000 2.234 8 Q HA -0.029 4.310 4.340 -0.001 0.000 0.206 8 Q C 2.220 177.868 176.000 -0.586 0.000 0.980 8 Q CA 1.401 56.599 55.803 -1.008 0.000 0.869 8 Q CB -0.397 28.040 28.738 -0.501 0.000 0.912 8 Q HN 0.371 nan 8.270 nan 0.000 0.436 9 G N -0.312 108.286 108.800 -0.337 0.000 3.141 9 G HA2 0.036 3.995 3.960 -0.001 0.000 0.218 9 G HA3 0.036 3.995 3.960 -0.001 0.000 0.218 9 G C 0.474 175.265 174.900 -0.181 0.000 1.170 9 G CA -0.241 44.729 45.100 -0.216 0.000 0.769 9 G HN 0.196 nan 8.290 nan 0.000 0.546 10 K N 0.325 120.593 120.400 -0.221 0.000 2.506 10 K HA 0.205 4.525 4.320 -0.001 0.000 0.204 10 K C 0.740 177.271 176.600 -0.114 0.000 1.045 10 K CA 0.000 56.205 56.287 -0.137 0.000 1.074 10 K CB 1.428 33.863 32.500 -0.109 0.000 0.842 10 K HN 0.223 nan 8.250 nan 0.000 0.514 11 V N -3.584 116.238 119.914 -0.154 0.000 3.078 11 V HA 0.401 4.521 4.120 -0.001 0.000 0.344 11 V C 1.398 177.500 176.094 0.014 0.000 1.409 11 V CA -0.025 62.244 62.300 -0.050 0.000 1.146 11 V CB 0.424 32.164 31.823 -0.138 0.000 1.126 11 V HN 0.086 nan 8.190 nan 0.000 0.513 12 A N 0.803 123.612 122.820 -0.018 0.000 1.908 12 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 12 A C 2.240 179.844 177.584 0.032 0.000 1.181 12 A CA 2.396 54.436 52.037 0.005 0.000 0.627 12 A CB -0.540 18.452 19.000 -0.012 0.000 0.818 12 A HN 0.765 nan 8.150 nan 0.000 0.445 13 V N -0.254 119.678 119.914 0.028 0.000 2.427 13 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 13 V C 2.472 178.595 176.094 0.048 0.000 1.051 13 V CA 2.356 64.671 62.300 0.026 0.000 1.048 13 V CB -0.793 31.038 31.823 0.013 0.000 0.666 13 V HN 0.730 nan 8.190 nan 0.000 0.456 14 C N 0.796 120.161 119.300 0.108 0.000 2.425 14 C HA -0.031 4.428 4.460 -0.001 0.000 0.277 14 C C 2.817 177.922 174.990 0.191 0.000 1.280 14 C CA 0.584 59.718 59.018 0.193 0.000 1.744 14 C CB -2.054 25.881 27.740 0.326 0.000 1.989 14 C HN 0.671 nan 8.230 nan 0.000 0.491 15 G N 0.515 109.425 108.800 0.183 0.000 2.448 15 G HA2 0.012 3.971 3.960 -0.001 0.000 0.219 15 G HA3 0.012 3.971 3.960 -0.001 0.000 0.219 15 G C 1.793 176.746 174.900 0.087 0.000 1.127 15 G CA 0.903 46.103 45.100 0.167 0.000 0.766 15 G HN 0.648 nan 8.290 nan 0.000 0.552 16 A N -0.773 122.070 122.820 0.037 0.000 2.067 16 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 16 A C 2.307 179.867 177.584 -0.040 0.000 1.158 16 A CA 1.706 53.747 52.037 0.006 0.000 0.661 16 A CB -0.441 18.552 19.000 -0.012 0.000 0.801 16 A HN 0.432 nan 8.150 nan 0.000 0.452 17 C N -3.107 116.092 119.300 -0.169 0.000 2.478 17 C HA 0.238 4.697 4.460 -0.001 0.000 0.397 17 C C 1.935 176.774 174.990 -0.252 0.000 1.360 17 C CA 0.150 58.896 59.018 -0.452 0.000 2.191 17 C CB -0.714 26.256 27.740 -1.284 0.000 2.654 17 C HN 0.681 nan 8.230 nan 0.000 0.548 18 H N 0.944 119.962 119.070 -0.087 0.000 2.539 18 H HA 0.309 4.865 4.556 -0.001 0.000 0.269 18 H C 1.216 176.564 175.328 0.034 0.000 0.980 18 H CA 1.180 57.200 56.048 -0.046 0.000 1.152 18 H CB -0.098 29.547 29.762 -0.195 0.000 1.407 18 H HN 0.587 nan 8.280 nan 0.000 0.564 19 G N 0.285 109.185 108.800 0.167 0.000 2.721 19 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.686 19 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.686 19 G C 0.827 175.854 174.900 0.211 0.000 1.236 19 G CA -0.186 45.013 45.100 0.164 0.000 0.786 19 G HN 0.105 nan 8.290 nan 0.000 0.616 20 V N 1.113 121.134 119.914 0.177 0.000 2.392 20 V HA -0.161 3.958 4.120 -0.001 0.000 0.249 20 V C 2.409 178.679 176.094 0.293 0.000 1.059 20 V CA 2.973 65.389 62.300 0.194 0.000 1.051 20 V CB -0.387 31.513 31.823 0.128 0.000 0.658 20 V HN 1.009 nan 8.190 nan 0.000 0.455 21 D N -1.106 119.460 120.400 0.277 0.000 2.340 21 D HA 0.231 4.870 4.640 -0.001 0.000 0.217 21 D C 1.460 177.985 176.300 0.375 0.000 1.081 21 D CA 0.800 54.981 54.000 0.301 0.000 0.842 21 D CB 0.421 41.311 40.800 0.151 0.000 0.934 21 D HN 0.454 nan 8.370 nan 0.000 0.511 22 G N 0.533 109.559 108.800 0.377 0.000 2.175 22 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 22 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 22 G C -0.022 174.903 174.900 0.042 0.000 0.982 22 G CA -0.285 44.883 45.100 0.113 0.000 0.641 22 G HN 0.347 nan 8.290 nan 0.000 0.527 23 N N 1.616 120.368 118.700 0.087 0.000 2.807 23 N HA 0.336 5.075 4.740 -0.001 0.000 0.259 23 N C 0.348 175.926 175.510 0.113 0.000 1.149 23 N CA 0.650 53.735 53.050 0.058 0.000 1.042 23 N CB 1.197 39.710 38.487 0.044 0.000 1.367 23 N HN 0.395 nan 8.380 nan 0.000 0.516 24 S N 2.481 118.272 115.700 0.152 0.000 2.546 24 S HA 0.096 4.565 4.470 -0.001 0.000 0.290 24 S C -1.247 173.536 174.600 0.305 0.000 1.290 24 S CA -0.779 57.567 58.200 0.242 0.000 1.069 24 S CB 0.689 64.079 63.200 0.318 0.000 0.846 24 S HN 0.355 nan 8.310 nan 0.000 0.495 25 P HA 0.262 nan 4.420 nan 0.000 0.255 25 P C -0.387 176.899 177.300 -0.023 0.000 1.248 25 P CA 0.097 63.265 63.100 0.114 0.000 0.807 25 P CB 0.051 31.798 31.700 0.079 0.000 1.150 26 A N 1.108 123.880 122.820 -0.081 0.000 2.303 26 A HA 0.582 4.901 4.320 -0.001 0.000 0.320 26 A C -1.949 175.303 177.584 -0.554 0.000 1.192 26 A CA -1.774 50.086 52.037 -0.295 0.000 0.821 26 A CB 1.048 19.840 19.000 -0.347 0.000 1.188 26 A HN -0.184 nan 8.150 nan 0.000 0.492 27 P HA -0.107 nan 4.420 nan 0.000 0.221 27 P C 0.776 177.940 177.300 -0.227 0.000 1.145 27 P CA 1.158 63.898 63.100 -0.600 0.000 0.795 27 P CB 0.262 31.784 31.700 -0.298 0.000 0.775 28 N N -1.619 116.912 118.700 -0.282 0.000 2.422 28 N HA 0.030 4.770 4.740 -0.001 0.000 0.181 28 N C -0.196 175.338 175.510 0.040 0.000 1.080 28 N CA 0.505 53.476 53.050 -0.131 0.000 0.893 28 N CB 0.029 38.360 38.487 -0.260 0.000 0.973 28 N HN 0.129 nan 8.380 nan 0.000 0.456 29 F N 2.723 122.655 119.950 -0.031 0.000 2.385 29 F HA 0.412 4.938 4.527 -0.001 0.000 0.360 29 F C -1.874 173.901 175.800 -0.041 0.000 1.122 29 F CA -3.686 54.253 58.000 -0.102 0.000 1.090 29 F CB 0.950 39.803 39.000 -0.246 0.000 1.150 29 F HN -0.175 nan 8.300 nan 0.000 0.472 30 P HA 0.070 nan 4.420 nan 0.000 0.271 30 P C -0.575 176.711 177.300 -0.023 0.000 1.218 30 P CA -0.425 62.469 63.100 -0.343 0.000 0.780 30 P CB 0.841 31.896 31.700 -1.074 0.000 0.901 31 K N 2.226 122.567 120.400 -0.097 0.000 2.448 31 K HA 0.096 4.416 4.320 -0.001 0.000 0.278 31 K C 0.994 177.487 176.600 -0.179 0.000 1.009 31 K CA 0.063 56.280 56.287 -0.117 0.000 0.995 31 K CB 0.213 32.600 32.500 -0.189 0.000 0.917 31 K HN 0.456 nan 8.250 nan 0.000 0.481 32 L N 1.678 122.750 121.223 -0.251 0.000 2.672 32 L HA 0.173 4.513 4.340 -0.001 0.000 0.236 32 L C 0.747 177.526 176.870 -0.151 0.000 1.092 32 L CA -0.252 54.388 54.840 -0.332 0.000 0.887 32 L CB 0.354 41.889 42.059 -0.873 0.000 1.168 32 L HN 0.601 nan 8.230 nan 0.000 0.502 33 A N 0.790 123.563 122.820 -0.079 0.000 2.524 33 A HA 0.403 4.722 4.320 -0.001 0.000 0.250 33 A C 1.435 179.010 177.584 -0.015 0.000 1.078 33 A CA 0.806 52.849 52.037 0.010 0.000 0.761 33 A CB -0.348 18.660 19.000 0.012 0.000 1.012 33 A HN 0.595 nan 8.150 nan 0.000 0.500 34 G N 1.016 109.814 108.800 -0.003 0.000 2.184 34 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 34 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 34 G C 0.422 175.330 174.900 0.012 0.000 0.975 34 G CA 0.742 45.838 45.100 -0.007 0.000 0.642 34 G HN 1.230 nan 8.290 nan 0.000 0.536 35 Q N 1.135 120.951 119.800 0.027 0.000 2.432 35 Q HA 0.520 4.860 4.340 -0.001 0.000 0.264 35 Q C 1.162 177.218 176.000 0.092 0.000 1.035 35 Q CA 0.694 56.535 55.803 0.062 0.000 0.908 35 Q CB 0.332 29.125 28.738 0.092 0.000 1.280 35 Q HN 0.933 nan 8.270 nan 0.000 0.455 36 G N 2.249 111.116 108.800 0.111 0.000 2.353 36 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.239 36 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.239 36 G C 0.278 175.268 174.900 0.149 0.000 1.295 36 G CA 0.062 45.232 45.100 0.118 0.000 0.884 36 G HN 0.936 nan 8.290 nan 0.000 0.537 37 E N 1.702 121.961 120.200 0.098 0.000 2.077 37 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 37 E C 2.468 179.120 176.600 0.087 0.000 0.989 37 E CA 0.803 57.255 56.400 0.087 0.000 0.800 37 E CB 0.052 29.785 29.700 0.055 0.000 0.746 37 E HN 0.625 nan 8.360 nan 0.000 0.452 38 R N -0.708 119.844 120.500 0.087 0.000 2.075 38 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 38 R C 2.354 178.716 176.300 0.103 0.000 1.126 38 R CA 1.598 57.742 56.100 0.073 0.000 0.963 38 R CB -0.480 29.853 30.300 0.054 0.000 0.858 38 R HN 0.303 nan 8.270 nan 0.000 0.435 39 Y N 1.455 121.781 120.300 0.045 0.000 2.145 39 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 39 Y C 1.893 177.831 175.900 0.063 0.000 1.145 39 Y CA 1.457 59.598 58.100 0.069 0.000 1.148 39 Y CB -0.248 38.269 38.460 0.095 0.000 0.981 39 Y HN -0.049 nan 8.280 nan 0.000 0.507 40 L N -0.661 120.602 121.223 0.067 0.000 2.012 40 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 40 L C 2.459 179.286 176.870 -0.073 0.000 1.073 40 L CA 1.468 56.295 54.840 -0.022 0.000 0.748 40 L CB -0.795 41.316 42.059 0.087 0.000 0.891 40 L HN 0.355 nan 8.230 nan 0.000 0.431 41 L N 0.218 121.429 121.223 -0.020 0.000 2.046 41 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 41 L C 2.564 179.401 176.870 -0.054 0.000 1.077 41 L CA 1.830 56.659 54.840 -0.018 0.000 0.747 41 L CB -0.622 41.441 42.059 0.007 0.000 0.896 41 L HN 0.144 nan 8.230 nan 0.000 0.432 42 K N -1.260 119.091 120.400 -0.081 0.000 2.063 42 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 42 K C 2.072 178.588 176.600 -0.140 0.000 1.048 42 K CA 1.599 57.831 56.287 -0.092 0.000 0.928 42 K CB -0.081 32.374 32.500 -0.075 0.000 0.713 42 K HN 0.382 nan 8.250 nan 0.000 0.442 43 Q N 0.719 120.357 119.800 -0.270 0.000 2.084 43 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 43 Q C 2.288 178.221 176.000 -0.112 0.000 0.978 43 Q CA 1.245 56.906 55.803 -0.237 0.000 0.844 43 Q CB -0.291 28.236 28.738 -0.352 0.000 0.898 43 Q HN 0.404 nan 8.270 nan 0.000 0.426 44 L N 0.696 121.864 121.223 -0.090 0.000 2.017 44 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 44 L C 2.562 179.417 176.870 -0.025 0.000 1.073 44 L CA 1.192 56.008 54.840 -0.039 0.000 0.745 44 L CB -0.474 41.577 42.059 -0.014 0.000 0.894 44 L HN 0.226 nan 8.230 nan 0.000 0.432 45 Q N -0.179 119.604 119.800 -0.028 0.000 2.124 45 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 45 Q C 1.839 177.832 176.000 -0.012 0.000 0.977 45 Q CA 1.397 57.191 55.803 -0.015 0.000 0.850 45 Q CB -0.326 28.405 28.738 -0.012 0.000 0.901 45 Q HN 0.541 nan 8.270 nan 0.000 0.429 46 D N 0.559 120.947 120.400 -0.020 0.000 2.097 46 D HA -0.090 4.549 4.640 -0.001 0.000 0.195 46 D C 2.063 178.361 176.300 -0.003 0.000 0.989 46 D CA 0.799 54.794 54.000 -0.008 0.000 0.827 46 D CB -0.217 40.577 40.800 -0.010 0.000 0.966 46 D HN 0.238 nan 8.370 nan 0.000 0.456 47 I N 0.771 121.336 120.570 -0.009 0.000 2.252 47 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 47 I C 2.450 178.570 176.117 0.005 0.000 1.102 47 I CA 0.910 62.211 61.300 0.002 0.000 1.385 47 I CB -0.135 37.867 38.000 0.002 0.000 1.064 47 I HN -0.047 nan 8.210 nan 0.000 0.414 48 K N 1.433 121.834 120.400 0.002 0.000 2.032 48 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 48 K C 2.202 178.806 176.600 0.005 0.000 1.048 48 K CA 1.679 57.969 56.287 0.004 0.000 0.927 48 K CB -0.128 32.374 32.500 0.003 0.000 0.712 48 K HN 0.290 nan 8.250 nan 0.000 0.441 49 A N 0.368 123.191 122.820 0.005 0.000 1.898 49 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 49 A C 2.268 179.856 177.584 0.008 0.000 1.181 49 A CA 1.759 53.800 52.037 0.006 0.000 0.620 49 A CB -0.825 18.179 19.000 0.007 0.000 0.819 49 A HN 0.552 nan 8.150 nan 0.000 0.442 50 G N -1.727 107.078 108.800 0.009 0.000 2.683 50 G HA2 0.161 4.121 3.960 -0.001 0.000 0.213 50 G HA3 0.161 4.121 3.960 -0.001 0.000 0.213 50 G C 1.210 176.116 174.900 0.011 0.000 1.142 50 G CA 1.016 46.122 45.100 0.011 0.000 0.793 50 G HN 0.473 nan 8.290 nan 0.000 0.534 51 S N -0.424 115.282 115.700 0.011 0.000 2.559 51 S HA 0.193 4.662 4.470 -0.001 0.000 0.226 51 S C 0.791 175.396 174.600 0.010 0.000 1.000 51 S CA -0.277 57.930 58.200 0.012 0.000 0.948 51 S CB 0.684 63.892 63.200 0.014 0.000 0.870 51 S HN 0.278 nan 8.310 nan 0.000 0.497 52 T N 4.115 118.674 114.554 0.008 0.000 2.918 52 T HA 0.257 4.606 4.350 -0.001 0.000 0.302 52 T C -2.832 171.872 174.700 0.007 0.000 1.045 52 T CA -1.764 60.340 62.100 0.007 0.000 1.114 52 T CB 0.277 69.149 68.868 0.006 0.000 0.965 52 T HN -0.067 nan 8.240 nan 0.000 0.540 53 P HA 0.204 nan 4.420 nan 0.000 0.262 53 P C 0.744 178.048 177.300 0.006 0.000 1.182 53 P CA 0.911 64.015 63.100 0.006 0.000 0.761 53 P CB 0.184 31.887 31.700 0.005 0.000 0.795 54 G N 2.097 110.901 108.800 0.006 0.000 2.159 54 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.256 54 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.256 54 G C 0.465 175.369 174.900 0.006 0.000 0.977 54 G CA -0.080 45.023 45.100 0.006 0.000 0.652 54 G HN 0.847 nan 8.290 nan 0.000 0.531 55 A N 0.712 123.537 122.820 0.007 0.000 2.531 55 A HA 0.569 4.889 4.320 -0.001 0.000 0.236 55 A C -0.933 176.656 177.584 0.008 0.000 1.062 55 A CA -0.031 52.011 52.037 0.008 0.000 0.760 55 A CB -0.010 18.995 19.000 0.008 0.000 0.995 55 A HN 0.284 nan 8.150 nan 0.000 0.501 56 P HA 0.143 nan 4.420 nan 0.000 0.271 56 P C -0.019 177.287 177.300 0.010 0.000 1.218 56 P CA -0.337 62.768 63.100 0.009 0.000 0.780 56 P CB 0.438 32.144 31.700 0.009 0.000 0.901 57 E N 1.760 121.966 120.200 0.010 0.000 2.452 57 E HA 0.119 4.468 4.350 -0.001 0.000 0.261 57 E C 0.837 177.445 176.600 0.013 0.000 0.987 57 E CA 0.439 56.845 56.400 0.011 0.000 0.926 57 E CB -0.553 29.153 29.700 0.010 0.000 0.934 57 E HN 0.775 nan 8.360 nan 0.000 0.452 58 G N 2.483 111.292 108.800 0.015 0.000 2.184 58 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 58 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 58 G C 0.238 175.150 174.900 0.021 0.000 0.975 58 G CA 0.168 45.279 45.100 0.019 0.000 0.642 58 G HN 0.541 nan 8.290 nan 0.000 0.536 59 V N 1.154 121.079 119.914 0.018 0.000 2.614 59 V HA 0.548 4.668 4.120 -0.001 0.000 0.291 59 V C 1.845 177.950 176.094 0.018 0.000 1.049 59 V CA 1.139 63.450 62.300 0.018 0.000 1.038 59 V CB 0.557 32.388 31.823 0.014 0.000 0.980 59 V HN 1.937 nan 8.190 nan 0.000 0.481 60 G N 5.141 113.953 108.800 0.021 0.000 2.651 60 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.315 60 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.315 60 G C 0.169 175.082 174.900 0.022 0.000 1.258 60 G CA 0.854 45.966 45.100 0.020 0.000 1.002 60 G HN 0.937 nan 8.290 nan 0.000 0.551 61 R N 0.391 120.900 120.500 0.015 0.000 2.514 61 R HA 0.535 4.874 4.340 -0.001 0.000 0.296 61 R C -0.734 175.573 176.300 0.011 0.000 1.012 61 R CA -0.602 55.505 56.100 0.011 0.000 0.897 61 R CB 1.189 31.496 30.300 0.012 0.000 1.184 61 R HN 0.590 nan 8.270 nan 0.000 0.440 62 K N 4.011 124.416 120.400 0.009 0.000 2.253 62 K HA 0.294 4.614 4.320 -0.001 0.000 0.277 62 K C -1.260 175.351 176.600 0.019 0.000 1.053 62 K CA -0.478 55.816 56.287 0.013 0.000 0.892 62 K CB 1.360 33.866 32.500 0.010 0.000 1.102 62 K HN 0.291 nan 8.250 nan 0.000 0.469 63 V N 7.386 127.316 119.914 0.027 0.000 2.313 63 V HA 0.128 4.248 4.120 -0.001 0.000 0.278 63 V C 1.121 177.237 176.094 0.036 0.000 1.017 63 V CA -0.524 61.802 62.300 0.043 0.000 0.823 63 V CB 1.177 33.035 31.823 0.058 0.000 1.010 63 V HN 0.901 nan 8.190 nan 0.000 0.443 64 L N 2.720 123.966 121.223 0.038 0.000 2.083 64 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 64 L C 2.080 178.969 176.870 0.032 0.000 1.083 64 L CA 1.441 56.299 54.840 0.031 0.000 0.752 64 L CB -0.070 42.008 42.059 0.031 0.000 0.899 64 L HN 0.635 nan 8.230 nan 0.000 0.433 65 E N -0.735 119.491 120.200 0.043 0.000 2.418 65 E HA -0.103 4.247 4.350 -0.001 0.000 0.197 65 E C 1.466 178.061 176.600 -0.008 0.000 1.026 65 E CA 0.820 57.236 56.400 0.027 0.000 0.862 65 E CB 0.022 29.752 29.700 0.049 0.000 0.799 65 E HN 0.440 nan 8.360 nan 0.000 0.518 66 M N 0.143 119.746 119.600 0.005 0.000 2.576 66 M HA 0.125 4.604 4.480 -0.001 0.000 0.322 66 M C -0.211 176.094 176.300 0.008 0.000 1.184 66 M CA -0.049 55.253 55.300 0.003 0.000 0.967 66 M CB 0.780 33.391 32.600 0.019 0.000 1.372 66 M HN -0.209 nan 8.290 nan 0.000 0.509 67 T N 1.151 115.710 114.554 0.008 0.000 2.831 67 T HA 0.149 4.499 4.350 -0.001 0.000 0.291 67 T C 1.275 175.978 174.700 0.006 0.000 0.981 67 T CA 1.419 63.524 62.100 0.009 0.000 1.174 67 T CB 0.531 69.405 68.868 0.009 0.000 0.929 67 T HN 0.788 nan 8.240 nan 0.000 0.532 68 G N 3.699 112.503 108.800 0.007 0.000 2.205 68 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.269 68 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.269 68 G C 1.055 175.958 174.900 0.005 0.000 0.977 68 G CA 0.835 45.938 45.100 0.006 0.000 0.652 68 G HN 0.671 nan 8.290 nan 0.000 0.539 69 M N -0.178 119.426 119.600 0.006 0.000 2.108 69 M HA 0.049 4.529 4.480 -0.001 0.000 0.257 69 M C 2.214 178.521 176.300 0.011 0.000 1.071 69 M CA 2.067 57.371 55.300 0.007 0.000 1.093 69 M CB -0.308 32.297 32.600 0.009 0.000 1.345 69 M HN 0.364 nan 8.290 nan 0.000 0.403 70 L N -1.298 119.932 121.223 0.011 0.000 2.607 70 L HA 0.035 4.375 4.340 -0.001 0.000 0.228 70 L C 1.226 178.100 176.870 0.008 0.000 1.123 70 L CA -0.324 54.523 54.840 0.012 0.000 0.890 70 L CB -0.646 41.421 42.059 0.013 0.000 1.103 70 L HN 0.126 nan 8.230 nan 0.000 0.468 71 D N 1.308 121.712 120.400 0.006 0.000 2.123 71 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 71 D C -0.449 175.853 176.300 0.003 0.000 0.992 71 D CA 1.350 55.353 54.000 0.004 0.000 0.833 71 D CB -1.037 39.765 40.800 0.004 0.000 0.954 71 D HN 0.293 nan 8.370 nan 0.000 0.455 72 P HA 0.043 nan 4.420 nan 0.000 0.237 72 P C 0.080 177.380 177.300 -0.001 0.000 1.178 72 P CA 0.330 63.430 63.100 -0.000 0.000 0.766 72 P CB 0.142 31.841 31.700 -0.001 0.000 0.876 73 L N 0.091 121.315 121.223 0.001 0.000 2.275 73 L HA 0.279 4.619 4.340 -0.001 0.000 0.288 73 L C 1.054 177.925 176.870 0.001 0.000 1.046 73 L CA -0.674 54.167 54.840 0.001 0.000 0.805 73 L CB 1.207 43.269 42.059 0.005 0.000 1.193 73 L HN -0.028 nan 8.230 nan 0.000 0.426 74 S N 0.508 116.207 115.700 -0.001 0.000 2.661 74 S HA 0.166 4.636 4.470 -0.001 0.000 0.265 74 S C 0.617 175.217 174.600 0.001 0.000 1.225 74 S CA -0.700 57.500 58.200 -0.001 0.000 0.986 74 S CB 1.225 64.423 63.200 -0.003 0.000 1.008 74 S HN 0.590 nan 8.310 nan 0.000 0.565 75 D N 0.307 120.708 120.400 0.001 0.000 2.123 75 D HA -0.122 4.517 4.640 -0.001 0.000 0.196 75 D C 1.910 178.211 176.300 0.003 0.000 0.992 75 D CA 1.682 55.683 54.000 0.002 0.000 0.833 75 D CB -0.459 40.342 40.800 0.002 0.000 0.954 75 D HN 0.708 nan 8.370 nan 0.000 0.455 76 Q N 0.738 120.538 119.800 0.000 0.000 2.119 76 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 76 Q C 1.340 177.339 176.000 -0.002 0.000 0.972 76 Q CA 1.423 57.226 55.803 -0.001 0.000 0.847 76 Q CB -0.034 28.701 28.738 -0.004 0.000 0.903 76 Q HN 0.122 nan 8.270 nan 0.000 0.433 77 D N -0.085 120.313 120.400 -0.004 0.000 2.097 77 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 77 D C 1.879 178.182 176.300 0.004 0.000 0.989 77 D CA 1.277 55.273 54.000 -0.007 0.000 0.827 77 D CB -0.201 40.594 40.800 -0.007 0.000 0.966 77 D HN 0.327 nan 8.370 nan 0.000 0.456 78 L N 0.813 122.042 121.223 0.011 0.000 2.083 78 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 78 L C 2.354 179.240 176.870 0.028 0.000 1.083 78 L CA 1.133 55.986 54.840 0.022 0.000 0.752 78 L CB -0.434 41.635 42.059 0.015 0.000 0.899 78 L HN 0.023 nan 8.230 nan 0.000 0.433 79 E N 0.101 120.312 120.200 0.019 0.000 2.072 79 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 79 E C 1.751 178.367 176.600 0.026 0.000 0.985 79 E CA 1.244 57.657 56.400 0.021 0.000 0.801 79 E CB -0.051 29.657 29.700 0.013 0.000 0.750 79 E HN 0.472 nan 8.360 nan 0.000 0.452 80 D N 0.769 121.178 120.400 0.015 0.000 2.117 80 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 80 D C 2.009 178.322 176.300 0.020 0.000 0.987 80 D CA 0.861 54.867 54.000 0.009 0.000 0.829 80 D CB -0.192 40.599 40.800 -0.016 0.000 0.961 80 D HN 0.188 nan 8.370 nan 0.000 0.460 81 I N 1.192 121.774 120.570 0.020 0.000 2.179 81 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 81 I C 2.502 178.697 176.117 0.130 0.000 1.088 81 I CA 1.003 62.326 61.300 0.038 0.000 1.357 81 I CB -0.245 37.803 38.000 0.080 0.000 1.051 81 I HN -0.078 nan 8.210 nan 0.000 0.409 82 A N 0.871 123.767 122.820 0.126 0.000 1.883 82 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 82 A C 2.556 180.205 177.584 0.108 0.000 1.186 82 A CA 2.101 54.220 52.037 0.136 0.000 0.624 82 A CB -0.939 18.111 19.000 0.083 0.000 0.822 82 A HN 0.446 nan 8.150 nan 0.000 0.444 83 A N -1.464 121.400 122.820 0.072 0.000 1.908 83 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 83 A C 2.166 179.774 177.584 0.040 0.000 1.181 83 A CA 1.808 53.875 52.037 0.051 0.000 0.627 83 A CB -0.868 18.157 19.000 0.041 0.000 0.818 83 A HN 0.786 nan 8.150 nan 0.000 0.445 84 Y N -0.551 119.697 120.300 -0.088 0.000 2.089 84 Y HA -0.210 4.340 4.550 -0.001 0.000 0.282 84 Y C 1.969 177.781 175.900 -0.146 0.000 1.139 84 Y CA 1.940 59.935 58.100 -0.174 0.000 1.123 84 Y CB -0.652 37.601 38.460 -0.344 0.000 0.980 84 Y HN 0.251 nan 8.280 nan 0.000 0.493 85 F N 0.600 120.466 119.950 -0.140 0.000 2.171 85 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 85 F C 2.938 178.617 175.800 -0.202 0.000 1.090 85 F CA 1.630 59.485 58.000 -0.241 0.000 1.293 85 F CB -1.268 37.694 39.000 -0.063 0.000 1.013 85 F HN 0.223 nan 8.300 nan 0.000 0.486 86 S N -0.737 115.002 115.700 0.064 0.000 2.419 86 S HA -0.182 4.287 4.470 -0.001 0.000 0.233 86 S C 2.031 176.610 174.600 -0.036 0.000 1.016 86 S CA 1.111 59.329 58.200 0.030 0.000 0.974 86 S CB -1.073 62.155 63.200 0.048 0.000 0.786 86 S HN 0.405 nan 8.310 nan 0.000 0.492 87 S N 0.361 115.998 115.700 -0.105 0.000 2.561 87 S HA 0.106 4.576 4.470 -0.001 0.000 0.225 87 S C 0.825 175.337 174.600 -0.146 0.000 0.977 87 S CA -0.311 57.820 58.200 -0.115 0.000 0.926 87 S CB -0.309 62.821 63.200 -0.116 0.000 0.769 87 S HN 0.435 nan 8.310 nan 0.000 0.533 88 Q N 1.660 121.346 119.800 -0.191 0.000 2.249 88 Q HA 0.328 4.667 4.340 -0.001 0.000 0.226 88 Q C -0.356 175.602 176.000 -0.071 0.000 0.983 88 Q CA -0.264 55.447 55.803 -0.154 0.000 0.930 88 Q CB 0.708 29.338 28.738 -0.180 0.000 1.193 88 Q HN 0.376 nan 8.270 nan 0.000 0.508 89 K N 0.582 120.952 120.400 -0.050 0.000 2.234 89 K HA 0.396 4.715 4.320 -0.001 0.000 0.277 89 K C -0.296 176.284 176.600 -0.034 0.000 1.038 89 K CA -0.280 55.986 56.287 -0.035 0.000 0.888 89 K CB 0.691 33.174 32.500 -0.029 0.000 1.091 89 K HN 0.700 nan 8.250 nan 0.000 0.467 90 G N 2.291 111.067 108.800 -0.040 0.000 2.432 90 G HA2 0.112 4.071 3.960 -0.001 0.000 0.257 90 G HA3 0.112 4.071 3.960 -0.001 0.000 0.257 90 G C -0.217 174.642 174.900 -0.068 0.000 1.238 90 G CA -0.563 44.505 45.100 -0.053 0.000 0.838 90 G HN 0.716 nan 8.290 nan 0.000 0.547 91 S N 0.488 116.144 115.700 -0.074 0.000 2.592 91 S HA 0.429 4.899 4.470 -0.001 0.000 0.271 91 S C 0.312 174.828 174.600 -0.141 0.000 1.326 91 S CA -0.798 57.351 58.200 -0.085 0.000 1.024 91 S CB 1.616 64.786 63.200 -0.049 0.000 0.921 91 S HN 0.466 nan 8.310 nan 0.000 0.527 92 V N 1.986 121.789 119.914 -0.186 0.000 2.834 92 V HA 0.658 4.778 4.120 -0.001 0.000 0.301 92 V C 1.117 177.013 176.094 -0.331 0.000 1.066 92 V CA 0.190 62.297 62.300 -0.322 0.000 1.052 92 V CB 1.084 32.612 31.823 -0.493 0.000 1.021 92 V HN 1.156 nan 8.190 nan 0.000 0.480 93 G N 1.455 110.008 108.800 -0.412 0.000 2.788 93 G HA2 0.690 4.650 3.960 -0.001 0.000 0.293 93 G HA3 0.690 4.650 3.960 -0.001 0.000 0.293 93 G C -2.091 172.442 174.900 -0.612 0.000 1.305 93 G CA -0.487 44.422 45.100 -0.318 0.000 1.005 93 G HN 0.455 nan 8.290 nan 0.000 0.496 94 Y N -0.504 119.784 120.300 -0.019 0.000 2.406 94 Y HA 0.611 5.161 4.550 -0.001 0.000 0.340 94 Y C 0.513 176.411 175.900 -0.003 0.000 0.975 94 Y CA -0.713 57.381 58.100 -0.010 0.000 1.056 94 Y CB 2.265 40.723 38.460 -0.003 0.000 1.210 94 Y HN 0.751 nan 8.280 nan 0.000 0.448 95 A N 1.743 124.632 122.820 0.115 0.000 2.316 95 A HA 0.347 4.667 4.320 -0.001 0.000 0.284 95 A C -0.548 177.098 177.584 0.104 0.000 1.115 95 A CA -0.574 51.512 52.037 0.081 0.000 0.812 95 A CB 0.291 19.319 19.000 0.046 0.000 1.064 95 A HN 0.831 nan 8.150 nan 0.000 0.489 96 D N 2.368 122.819 120.400 0.085 0.000 2.401 96 D HA 0.210 4.850 4.640 -0.001 0.000 0.254 96 D C -1.204 175.138 176.300 0.069 0.000 1.192 96 D CA -1.081 52.960 54.000 0.069 0.000 0.885 96 D CB 0.892 41.725 40.800 0.055 0.000 1.147 96 D HN 0.191 nan 8.370 nan 0.000 0.478 97 P HA -0.208 nan 4.420 nan 0.000 0.215 97 P C 0.864 178.194 177.300 0.049 0.000 1.153 97 P CA 1.342 64.476 63.100 0.058 0.000 0.853 97 P CB 0.039 31.767 31.700 0.045 0.000 0.788 98 A N -0.160 122.684 122.820 0.039 0.000 1.872 98 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 98 A C 2.428 180.031 177.584 0.032 0.000 1.187 98 A CA 1.116 53.171 52.037 0.029 0.000 0.614 98 A CB -1.553 17.460 19.000 0.022 0.000 0.826 98 A HN 0.088 nan 8.150 nan 0.000 0.442 99 L N -0.523 120.724 121.223 0.040 0.000 2.079 99 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 99 L C 3.026 179.931 176.870 0.059 0.000 1.081 99 L CA 1.059 55.926 54.840 0.045 0.000 0.752 99 L CB -0.524 41.567 42.059 0.054 0.000 0.896 99 L HN 0.452 nan 8.230 nan 0.000 0.433 100 A N -0.496 122.376 122.820 0.087 0.000 1.972 100 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 100 A C 2.300 179.910 177.584 0.044 0.000 1.169 100 A CA 1.278 53.404 52.037 0.147 0.000 0.635 100 A CB -0.218 18.897 19.000 0.192 0.000 0.810 100 A HN 0.180 nan 8.150 nan 0.000 0.446 101 K N -0.520 119.890 120.400 0.016 0.000 2.057 101 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 101 K C 2.155 178.714 176.600 -0.069 0.000 1.050 101 K CA 1.709 57.979 56.287 -0.027 0.000 0.935 101 K CB -0.411 32.083 32.500 -0.009 0.000 0.715 101 K HN 0.555 nan 8.250 nan 0.000 0.439 102 Q N 0.320 120.096 119.800 -0.041 0.000 2.083 102 Q HA -0.025 4.314 4.340 -0.001 0.000 0.198 102 Q C 1.962 177.915 176.000 -0.079 0.000 0.969 102 Q CA 1.925 57.700 55.803 -0.047 0.000 0.838 102 Q CB -0.714 28.015 28.738 -0.016 0.000 0.900 102 Q HN 0.336 nan 8.270 nan 0.000 0.436 103 G N 0.263 109.019 108.800 -0.074 0.000 2.422 103 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 103 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 103 G C 1.315 175.955 174.900 -0.433 0.000 1.146 103 G CA 0.831 45.872 45.100 -0.098 0.000 0.769 103 G HN 0.551 nan 8.290 nan 0.000 0.547 104 E N 0.399 120.143 120.200 -0.761 0.000 2.077 104 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 104 E C 2.363 178.721 176.600 -0.403 0.000 0.989 104 E CA 1.073 56.821 56.400 -1.086 0.000 0.800 104 E CB -0.130 29.156 29.700 -0.691 0.000 0.746 104 E HN 0.375 nan 8.360 nan 0.000 0.452 105 K N 0.149 120.415 120.400 -0.223 0.000 2.032 105 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 105 K C 2.329 178.886 176.600 -0.072 0.000 1.048 105 K CA 1.431 57.654 56.287 -0.107 0.000 0.927 105 K CB -0.153 32.301 32.500 -0.076 0.000 0.712 105 K HN 0.198 nan 8.250 nan 0.000 0.441 106 L N -0.374 120.810 121.223 -0.065 0.000 2.046 106 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 106 L C 2.354 179.227 176.870 0.005 0.000 1.077 106 L CA 1.109 55.934 54.840 -0.025 0.000 0.747 106 L CB -0.397 41.661 42.059 -0.002 0.000 0.896 106 L HN 0.102 nan 8.230 nan 0.000 0.432 107 F N 0.588 120.453 119.950 -0.141 0.000 2.171 107 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 107 F C 2.606 178.381 175.800 -0.042 0.000 1.090 107 F CA 1.493 59.457 58.000 -0.061 0.000 1.293 107 F CB -0.003 38.989 39.000 -0.014 0.000 1.013 107 F HN -0.130 nan 8.300 nan 0.000 0.486 108 R N -1.264 119.300 120.500 0.107 0.000 2.173 108 R HA 0.146 4.485 4.340 -0.001 0.000 0.208 108 R C 2.070 178.359 176.300 -0.019 0.000 1.035 108 R CA 0.856 56.989 56.100 0.054 0.000 1.004 108 R CB -0.341 29.993 30.300 0.056 0.000 0.917 108 R HN 0.358 nan 8.270 nan 0.000 0.462 109 G N -0.512 108.267 108.800 -0.035 0.000 2.833 109 G HA2 0.351 4.311 3.960 -0.001 0.000 0.214 109 G HA3 0.351 4.311 3.960 -0.001 0.000 0.214 109 G C 0.590 175.459 174.900 -0.052 0.000 1.075 109 G CA 0.309 45.384 45.100 -0.041 0.000 0.799 109 G HN 0.481 nan 8.290 nan 0.000 0.541 110 G N 0.670 109.432 108.800 -0.064 0.000 2.601 110 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.252 110 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.252 110 G C -0.292 174.581 174.900 -0.046 0.000 1.294 110 G CA 0.044 45.104 45.100 -0.067 0.000 0.912 110 G HN 0.549 nan 8.290 nan 0.000 0.574 111 K N 0.358 120.732 120.400 -0.043 0.000 2.827 111 K HA 0.444 4.763 4.320 -0.001 0.000 0.186 111 K C 1.388 177.969 176.600 -0.032 0.000 1.093 111 K CA -0.525 55.742 56.287 -0.033 0.000 0.993 111 K CB 0.701 33.184 32.500 -0.027 0.000 1.199 111 K HN 0.354 nan 8.250 nan 0.000 0.598 112 L N 0.712 121.917 121.223 -0.031 0.000 2.093 112 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 112 L C 1.495 178.351 176.870 -0.024 0.000 1.085 112 L CA 1.382 56.204 54.840 -0.030 0.000 0.755 112 L CB -0.383 41.660 42.059 -0.028 0.000 0.904 112 L HN 0.578 nan 8.230 nan 0.000 0.435 113 D N -0.812 119.575 120.400 -0.021 0.000 2.371 113 D HA -0.188 4.452 4.640 -0.001 0.000 0.221 113 D C 1.551 177.841 176.300 -0.017 0.000 0.986 113 D CA 0.733 54.722 54.000 -0.017 0.000 0.899 113 D CB -0.205 40.586 40.800 -0.014 0.000 0.902 113 D HN 0.388 nan 8.370 nan 0.000 0.530 114 Q N -0.593 119.195 119.800 -0.019 0.000 2.219 114 Q HA 0.315 4.654 4.340 -0.001 0.000 0.209 114 Q C 0.826 176.813 176.000 -0.023 0.000 0.854 114 Q CA 0.174 55.965 55.803 -0.019 0.000 0.960 114 Q CB 0.849 29.576 28.738 -0.018 0.000 1.116 114 Q HN 0.382 nan 8.270 nan 0.000 0.500 115 G N 1.883 110.667 108.800 -0.026 0.000 2.160 115 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.251 115 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.251 115 G C -0.033 174.844 174.900 -0.039 0.000 1.008 115 G CA 0.320 45.402 45.100 -0.030 0.000 0.724 115 G HN 0.364 nan 8.290 nan 0.000 0.514 116 M N 1.960 121.534 119.600 -0.042 0.000 2.088 116 M HA 0.413 4.892 4.480 -0.001 0.000 0.346 116 M C -2.016 174.243 176.300 -0.067 0.000 1.111 116 M CA -2.265 53.002 55.300 -0.055 0.000 1.017 116 M CB 1.527 34.097 32.600 -0.050 0.000 1.568 116 M HN 0.025 nan 8.290 nan 0.000 0.445 117 P HA 0.205 nan 4.420 nan 0.000 0.274 117 P C -1.030 176.196 177.300 -0.123 0.000 1.237 117 P CA -0.324 62.718 63.100 -0.097 0.000 0.793 117 P CB 0.495 32.130 31.700 -0.109 0.000 0.977 118 A N 1.119 123.861 122.820 -0.130 0.000 2.425 118 A HA 0.132 4.452 4.320 -0.001 0.000 0.242 118 A C 1.569 178.990 177.584 -0.272 0.000 1.077 118 A CA -0.332 51.598 52.037 -0.178 0.000 0.781 118 A CB -0.687 18.230 19.000 -0.139 0.000 1.020 118 A HN 0.689 nan 8.150 nan 0.000 0.494 119 C N 0.230 119.258 119.300 -0.453 0.000 2.464 119 C HA -0.038 4.422 4.460 -0.001 0.000 0.278 119 C C 2.831 177.439 174.990 -0.636 0.000 1.375 119 C CA 1.044 59.691 59.018 -0.618 0.000 1.761 119 C CB -1.755 25.330 27.740 -1.092 0.000 1.944 119 C HN 0.992 nan 8.230 nan 0.000 0.509 120 T N -0.110 114.092 114.554 -0.587 0.000 2.833 120 T HA -0.056 4.293 4.350 -0.001 0.000 0.269 120 T C 1.957 176.599 174.700 -0.098 0.000 1.054 120 T CA 1.812 63.783 62.100 -0.215 0.000 1.135 120 T CB -0.764 68.111 68.868 0.013 0.000 0.869 120 T HN 0.509 nan 8.240 nan 0.000 0.466 121 G N -0.263 108.457 108.800 -0.134 0.000 2.470 121 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.220 121 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.220 121 G C 1.605 176.449 174.900 -0.093 0.000 1.121 121 G CA 0.951 46.000 45.100 -0.084 0.000 0.766 121 G HN 0.641 nan 8.290 nan 0.000 0.553 122 C N -1.466 117.687 119.300 -0.246 0.000 2.487 122 C HA 0.288 4.747 4.460 -0.001 0.000 0.311 122 C C 2.052 176.873 174.990 -0.281 0.000 1.367 122 C CA 0.038 58.786 59.018 -0.451 0.000 1.865 122 C CB -0.472 26.543 27.740 -1.207 0.000 2.277 122 C HN 0.478 nan 8.230 nan 0.000 0.521 123 H N 0.999 120.013 119.070 -0.093 0.000 2.539 123 H HA 0.442 4.997 4.556 -0.001 0.000 0.269 123 H C 1.002 176.419 175.328 0.148 0.000 0.980 123 H CA 1.126 57.206 56.048 0.053 0.000 1.152 123 H CB -0.049 29.755 29.762 0.071 0.000 1.407 123 H HN 0.502 nan 8.280 nan 0.000 0.564 124 A N 0.817 123.754 122.820 0.196 0.000 2.435 124 A HA -0.123 4.197 4.320 -0.001 0.000 0.686 124 A C -1.872 175.875 177.584 0.272 0.000 0.138 124 A CA -0.266 51.879 52.037 0.180 0.000 0.024 124 A CB -1.260 17.826 19.000 0.143 0.000 3.974 124 A HN 0.120 nan 8.150 nan 0.000 0.548 125 P HA -0.118 nan 4.420 nan 0.000 0.219 125 P C 0.946 178.337 177.300 0.153 0.000 1.146 125 P CA 1.852 65.090 63.100 0.230 0.000 0.808 125 P CB -0.146 31.628 31.700 0.123 0.000 0.779 126 N N -1.680 117.067 118.700 0.078 0.000 2.230 126 N HA 0.123 4.863 4.740 -0.001 0.000 0.202 126 N C 1.133 176.628 175.510 -0.025 0.000 1.119 126 N CA 0.394 53.427 53.050 -0.028 0.000 0.851 126 N CB -0.904 37.562 38.487 -0.035 0.000 0.990 126 N HN 0.107 nan 8.380 nan 0.000 0.497 127 G N -0.181 108.670 108.800 0.085 0.000 2.155 127 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 127 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 127 G C 0.589 175.546 174.900 0.096 0.000 0.983 127 G CA 0.413 45.577 45.100 0.107 0.000 0.676 127 G HN 0.391 nan 8.290 nan 0.000 0.528 128 V N 0.118 120.084 119.914 0.087 0.000 3.217 128 V HA 0.444 4.563 4.120 -0.001 0.000 0.264 128 V C 1.875 178.023 176.094 0.089 0.000 1.135 128 V CA 2.542 64.880 62.300 0.064 0.000 1.142 128 V CB -0.643 31.207 31.823 0.046 0.000 0.754 128 V HN 2.320 nan 8.190 nan 0.000 0.484 129 G N 0.835 109.723 108.800 0.147 0.000 2.681 129 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 129 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 129 G C -0.348 174.627 174.900 0.124 0.000 1.353 129 G CA 0.115 45.313 45.100 0.164 0.000 0.872 129 G HN 0.778 nan 8.290 nan 0.000 0.557 130 N N -0.051 118.718 118.700 0.115 0.000 2.701 130 N HA 0.302 5.041 4.740 -0.001 0.000 0.258 130 N C 0.197 175.676 175.510 -0.053 0.000 1.262 130 N CA 0.199 53.267 53.050 0.031 0.000 0.780 130 N CB 1.578 40.092 38.487 0.045 0.000 1.380 130 N HN 0.516 nan 8.380 nan 0.000 0.548 131 D N 2.423 122.812 120.400 -0.019 0.000 2.277 131 D HA 0.095 4.734 4.640 -0.001 0.000 0.208 131 D C 1.767 178.029 176.300 -0.063 0.000 0.962 131 D CA 0.675 54.669 54.000 -0.010 0.000 0.865 131 D CB 0.413 41.232 40.800 0.032 0.000 0.939 131 D HN 0.583 nan 8.370 nan 0.000 0.510 132 L N -0.178 120.990 121.223 -0.092 0.000 2.191 132 L HA -0.071 4.269 4.340 -0.001 0.000 0.212 132 L C 2.132 178.882 176.870 -0.199 0.000 1.103 132 L CA 1.146 55.920 54.840 -0.111 0.000 0.769 132 L CB -0.366 41.639 42.059 -0.091 0.000 0.908 132 L HN 0.084 nan 8.230 nan 0.000 0.438 133 A N -0.699 121.901 122.820 -0.366 0.000 2.275 133 A HA 0.346 4.665 4.320 -0.001 0.000 0.212 133 A C 1.694 178.885 177.584 -0.655 0.000 1.201 133 A CA 0.619 52.250 52.037 -0.677 0.000 0.843 133 A CB -0.148 18.040 19.000 -1.353 0.000 0.873 133 A HN 0.479 nan 8.150 nan 0.000 0.492 134 G N -1.165 107.457 108.800 -0.297 0.000 2.160 134 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.251 134 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.251 134 G C -0.249 174.757 174.900 0.176 0.000 1.008 134 G CA 0.196 45.293 45.100 -0.006 0.000 0.724 134 G HN 0.304 nan 8.290 nan 0.000 0.514 135 F N 2.016 121.960 119.950 -0.011 0.000 2.404 135 F HA 0.436 4.962 4.527 -0.001 0.000 0.358 135 F C -1.143 174.595 175.800 -0.102 0.000 1.120 135 F CA -3.585 54.345 58.000 -0.116 0.000 1.144 135 F CB 0.929 39.770 39.000 -0.264 0.000 1.133 135 F HN -0.075 nan 8.300 nan 0.000 0.495 136 P HA 0.046 nan 4.420 nan 0.000 0.272 136 P C -0.397 176.922 177.300 0.031 0.000 1.223 136 P CA -0.604 62.303 63.100 -0.322 0.000 0.784 136 P CB 1.015 32.094 31.700 -1.035 0.000 0.923 137 K N 1.989 122.375 120.400 -0.024 0.000 2.451 137 K HA 0.097 4.417 4.320 -0.001 0.000 0.280 137 K C 0.576 177.175 176.600 -0.003 0.000 1.020 137 K CA 0.065 56.369 56.287 0.028 0.000 1.008 137 K CB -0.068 32.438 32.500 0.010 0.000 0.917 137 K HN 0.416 nan 8.250 nan 0.000 0.478 138 L N 3.124 124.357 121.223 0.016 0.000 2.577 138 L HA 0.230 4.569 4.340 -0.001 0.000 0.225 138 L C 1.235 178.073 176.870 -0.054 0.000 1.053 138 L CA -0.177 54.648 54.840 -0.024 0.000 0.866 138 L CB 0.129 42.158 42.059 -0.051 0.000 1.132 138 L HN 0.789 nan 8.230 nan 0.000 0.486 139 G N -0.211 108.550 108.800 -0.065 0.000 2.353 139 G HA2 0.322 4.282 3.960 -0.001 0.000 0.239 139 G HA3 0.322 4.282 3.960 -0.001 0.000 0.239 139 G C 1.117 175.950 174.900 -0.112 0.000 1.295 139 G CA 0.547 45.574 45.100 -0.121 0.000 0.884 139 G HN 0.456 nan 8.290 nan 0.000 0.537 140 G N 0.733 109.447 108.800 -0.143 0.000 2.199 140 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 140 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 140 G C 0.650 175.444 174.900 -0.175 0.000 0.982 140 G CA 0.813 45.817 45.100 -0.160 0.000 0.632 140 G HN 1.024 nan 8.290 nan 0.000 0.529 141 Q N 1.505 121.230 119.800 -0.125 0.000 2.395 141 Q HA 0.352 4.692 4.340 -0.001 0.000 0.271 141 Q C 0.562 176.524 176.000 -0.063 0.000 1.026 141 Q CA -0.151 55.588 55.803 -0.107 0.000 0.900 141 Q CB 0.192 28.948 28.738 0.031 0.000 1.266 141 Q HN 0.480 nan 8.270 nan 0.000 0.430 142 H N 2.483 121.593 119.070 0.065 0.000 2.964 142 H HA 0.036 4.592 4.556 -0.001 0.000 0.328 142 H C 0.667 176.061 175.328 0.109 0.000 1.030 142 H CA 0.603 56.697 56.048 0.077 0.000 1.445 142 H CB 0.863 30.673 29.762 0.079 0.000 1.449 142 H HN 0.828 nan 8.280 nan 0.000 0.581 143 A N 4.134 127.072 122.820 0.196 0.000 1.940 143 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 143 A C 2.422 180.075 177.584 0.114 0.000 1.176 143 A CA 1.773 53.885 52.037 0.125 0.000 0.631 143 A CB -0.609 18.444 19.000 0.089 0.000 0.814 143 A HN 0.785 nan 8.150 nan 0.000 0.446 144 A N -1.564 121.324 122.820 0.114 0.000 1.933 144 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 144 A C 2.128 179.767 177.584 0.092 0.000 1.175 144 A CA 1.651 53.729 52.037 0.068 0.000 0.628 144 A CB -0.771 18.244 19.000 0.025 0.000 0.814 144 A HN 0.754 nan 8.150 nan 0.000 0.444 145 Y N 1.178 121.518 120.300 0.065 0.000 2.114 145 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 145 Y C 2.642 178.580 175.900 0.063 0.000 1.143 145 Y CA 2.414 60.559 58.100 0.076 0.000 1.135 145 Y CB -0.776 37.764 38.460 0.132 0.000 0.980 145 Y HN 0.292 nan 8.280 nan 0.000 0.499 146 T N 0.832 115.415 114.554 0.048 0.000 2.720 146 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 146 T C 2.078 176.731 174.700 -0.078 0.000 1.037 146 T CA 1.548 63.627 62.100 -0.035 0.000 1.144 146 T CB -0.798 68.117 68.868 0.078 0.000 0.864 146 T HN 0.514 nan 8.240 nan 0.000 0.444 147 A N 1.436 124.236 122.820 -0.033 0.000 1.898 147 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 147 A C 2.215 179.757 177.584 -0.070 0.000 1.181 147 A CA 1.895 53.917 52.037 -0.025 0.000 0.620 147 A CB -0.519 18.481 19.000 0.000 0.000 0.819 147 A HN 0.497 nan 8.150 nan 0.000 0.442 148 K N -0.868 119.459 120.400 -0.123 0.000 2.097 148 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 148 K C 2.108 178.577 176.600 -0.218 0.000 1.049 148 K CA 1.527 57.723 56.287 -0.151 0.000 0.933 148 K CB -0.113 32.298 32.500 -0.149 0.000 0.717 148 K HN 0.380 nan 8.250 nan 0.000 0.442 149 Q N 0.708 120.309 119.800 -0.332 0.000 2.079 149 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 149 Q C 2.267 178.181 176.000 -0.143 0.000 0.974 149 Q CA 1.201 56.790 55.803 -0.356 0.000 0.840 149 Q CB -0.296 28.218 28.738 -0.372 0.000 0.898 149 Q HN 0.377 nan 8.270 nan 0.000 0.430 150 L N 0.261 121.488 121.223 0.006 0.000 2.046 150 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 150 L C 2.360 179.283 176.870 0.087 0.000 1.077 150 L CA 1.456 56.376 54.840 0.134 0.000 0.747 150 L CB -0.744 41.367 42.059 0.086 0.000 0.896 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 T N -1.064 113.494 114.554 0.008 0.000 2.746 151 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 151 T C 1.448 176.144 174.700 -0.006 0.000 1.039 151 T CA 1.463 63.565 62.100 0.002 0.000 1.142 151 T CB -0.220 68.636 68.868 -0.020 0.000 0.866 151 T HN 0.299 nan 8.240 nan 0.000 0.444 152 D N 0.469 120.826 120.400 -0.072 0.000 2.117 152 D HA -0.003 4.637 4.640 -0.001 0.000 0.198 152 D C 1.820 178.083 176.300 -0.061 0.000 0.982 152 D CA 0.727 54.660 54.000 -0.112 0.000 0.828 152 D CB -0.380 40.286 40.800 -0.223 0.000 0.967 152 D HN 0.285 nan 8.370 nan 0.000 0.464 153 F N 1.168 121.113 119.950 -0.009 0.000 2.102 153 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 153 F C 2.513 178.313 175.800 0.000 0.000 1.105 153 F CA 0.849 58.851 58.000 0.002 0.000 1.239 153 F CB -0.578 38.424 39.000 0.004 0.000 0.991 153 F HN -0.115 nan 8.300 nan 0.000 0.474 154 R N 0.506 121.119 120.500 0.187 0.000 2.091 154 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 154 R C 1.655 177.997 176.300 0.070 0.000 1.136 154 R CA 1.642 57.802 56.100 0.101 0.000 0.959 154 R CB -0.164 30.175 30.300 0.066 0.000 0.856 154 R HN 0.138 nan 8.270 nan 0.000 0.437 155 E N -0.749 119.484 120.200 0.056 0.000 2.502 155 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 155 E C 0.931 177.554 176.600 0.039 0.000 1.062 155 E CA 0.784 57.204 56.400 0.035 0.000 0.867 155 E CB 0.519 30.229 29.700 0.016 0.000 0.888 155 E HN 0.635 nan 8.360 nan 0.000 0.510 156 G N 1.877 110.715 108.800 0.064 0.000 2.143 156 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.248 156 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.248 156 G C 0.730 175.654 174.900 0.039 0.000 0.991 156 G CA 0.648 45.787 45.100 0.065 0.000 0.689 156 G HN 0.392 nan 8.290 nan 0.000 0.522 157 N N -0.810 117.897 118.700 0.012 0.000 2.422 157 N HA 0.115 4.854 4.740 -0.001 0.000 0.181 157 N C 1.102 176.584 175.510 -0.047 0.000 1.080 157 N CA 0.135 53.175 53.050 -0.016 0.000 0.893 157 N CB 0.234 38.703 38.487 -0.030 0.000 0.973 157 N HN 0.446 nan 8.380 nan 0.000 0.456 158 R N 0.768 121.220 120.500 -0.080 0.000 2.393 158 R HA 0.193 4.532 4.340 -0.001 0.000 0.315 158 R C -0.235 176.107 176.300 0.070 0.000 0.952 158 R CA -0.102 55.922 56.100 -0.127 0.000 0.842 158 R CB 0.792 30.780 30.300 -0.520 0.000 1.163 158 R HN 0.049 nan 8.270 nan 0.000 0.450 159 T N -0.524 114.091 114.554 0.101 0.000 3.111 159 T HA 0.008 4.358 4.350 -0.001 0.000 0.284 159 T C 0.563 175.355 174.700 0.153 0.000 0.983 159 T CA -0.427 61.760 62.100 0.145 0.000 0.900 159 T CB -0.071 68.848 68.868 0.085 0.000 1.132 159 T HN 0.635 nan 8.240 nan 0.000 0.531 160 N N 2.097 120.899 118.700 0.170 0.000 2.434 160 N HA -0.047 4.692 4.740 -0.001 0.000 0.196 160 N C 0.661 176.286 175.510 0.192 0.000 1.183 160 N CA 0.368 53.505 53.050 0.146 0.000 0.849 160 N CB -0.255 38.294 38.487 0.104 0.000 0.992 160 N HN 0.575 nan 8.380 nan 0.000 0.460 161 D N -0.694 119.852 120.400 0.243 0.000 2.363 161 D HA 0.099 4.739 4.640 -0.001 0.000 0.220 161 D C 1.093 177.454 176.300 0.102 0.000 0.994 161 D CA 0.622 54.719 54.000 0.162 0.000 0.890 161 D CB -0.415 40.428 40.800 0.073 0.000 0.906 161 D HN 0.353 nan 8.370 nan 0.000 0.530 162 G N 0.753 109.611 108.800 0.097 0.000 2.750 162 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.228 162 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.228 162 G C 0.141 175.071 174.900 0.050 0.000 1.367 162 G CA 0.049 45.189 45.100 0.066 0.000 0.871 162 G HN 0.103 nan 8.290 nan 0.000 0.560 163 D N 0.081 120.504 120.400 0.039 0.000 2.219 163 D HA -0.027 4.613 4.640 -0.001 0.000 0.205 163 D C 2.729 179.043 176.300 0.022 0.000 0.970 163 D CA 2.178 56.196 54.000 0.029 0.000 0.851 163 D CB -0.419 40.395 40.800 0.024 0.000 0.943 163 D HN 0.765 nan 8.370 nan 0.000 0.488 164 T N -2.037 112.530 114.554 0.022 0.000 3.072 164 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 164 T C 1.241 175.940 174.700 -0.001 0.000 1.127 164 T CA 0.037 62.144 62.100 0.011 0.000 1.107 164 T CB -0.358 68.520 68.868 0.016 0.000 0.910 164 T HN 0.112 nan 8.240 nan 0.000 0.513 165 M N -0.177 119.425 119.600 0.003 0.000 2.302 165 M HA -0.187 4.293 4.480 -0.001 0.000 0.200 165 M C 0.676 176.939 176.300 -0.063 0.000 0.366 165 M CA 0.111 55.403 55.300 -0.013 0.000 0.440 165 M CB -1.766 30.833 32.600 -0.002 0.000 1.475 165 M HN 0.376 nan 8.290 nan 0.000 0.905 166 I N -0.614 119.907 120.570 -0.080 0.000 2.179 166 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 166 I C 2.392 178.377 176.117 -0.220 0.000 1.088 166 I CA 1.492 62.714 61.300 -0.130 0.000 1.357 166 I CB -0.203 37.721 38.000 -0.126 0.000 1.051 166 I HN 0.541 nan 8.210 nan 0.000 0.409 167 M N -0.275 119.108 119.600 -0.362 0.000 2.287 167 M HA -0.051 4.429 4.480 -0.001 0.000 0.266 167 M C 2.349 178.373 176.300 -0.460 0.000 1.079 167 M CA 1.404 56.318 55.300 -0.644 0.000 1.146 167 M CB -0.971 30.666 32.600 -1.605 0.000 1.374 167 M HN 0.141 nan 8.290 nan 0.000 0.435 168 R N -0.342 120.016 120.500 -0.237 0.000 2.096 168 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 168 R C 2.268 178.548 176.300 -0.034 0.000 1.127 168 R CA 1.417 57.509 56.100 -0.014 0.000 0.968 168 R CB -0.669 29.672 30.300 0.068 0.000 0.861 168 R HN 0.471 nan 8.270 nan 0.000 0.440 169 G N 0.025 108.785 108.800 -0.068 0.000 2.403 169 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 169 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 169 G C 1.432 176.294 174.900 -0.063 0.000 1.154 169 G CA 0.253 45.321 45.100 -0.052 0.000 0.784 169 G HN 0.097 nan 8.290 nan 0.000 0.538 170 V N 1.503 121.356 119.914 -0.101 0.000 2.261 170 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 170 V C 3.293 179.352 176.094 -0.058 0.000 1.047 170 V CA 2.146 64.389 62.300 -0.095 0.000 1.015 170 V CB -0.698 31.043 31.823 -0.137 0.000 0.642 170 V HN 0.438 nan 8.190 nan 0.000 0.446 171 A N -0.361 122.431 122.820 -0.047 0.000 2.066 171 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 171 A C 2.367 179.964 177.584 0.022 0.000 1.157 171 A CA 1.501 53.545 52.037 0.013 0.000 0.670 171 A CB -0.642 18.411 19.000 0.088 0.000 0.804 171 A HN 0.582 nan 8.150 nan 0.000 0.453 172 A N 0.008 122.835 122.820 0.012 0.000 2.032 172 A HA -0.176 4.143 4.320 -0.001 0.000 0.221 172 A C 1.762 179.348 177.584 0.004 0.000 1.165 172 A CA 1.819 53.863 52.037 0.012 0.000 0.645 172 A CB -0.235 18.768 19.000 0.004 0.000 0.807 172 A HN 0.331 nan 8.150 nan 0.000 0.453 173 K N -0.667 119.730 120.400 -0.005 0.000 2.404 173 K HA 0.327 4.646 4.320 -0.001 0.000 0.194 173 K C -0.171 176.426 176.600 -0.004 0.000 1.023 173 K CA 0.089 56.371 56.287 -0.008 0.000 1.094 173 K CB -0.107 32.382 32.500 -0.019 0.000 0.841 173 K HN 0.459 nan 8.250 nan 0.000 0.523 174 L N 1.974 123.199 121.223 0.004 0.000 2.295 174 L HA 0.211 4.550 4.340 -0.001 0.000 0.285 174 L C 0.689 177.567 176.870 0.012 0.000 1.035 174 L CA -0.692 54.154 54.840 0.009 0.000 0.806 174 L CB 1.542 43.612 42.059 0.018 0.000 1.214 174 L HN -0.015 nan 8.230 nan 0.000 0.426 175 S N 1.315 117.021 115.700 0.009 0.000 2.614 175 S HA 0.180 4.650 4.470 -0.001 0.000 0.265 175 S C 0.874 175.482 174.600 0.012 0.000 1.303 175 S CA -0.698 57.507 58.200 0.009 0.000 1.000 175 S CB 0.950 64.153 63.200 0.006 0.000 0.935 175 S HN 0.601 nan 8.310 nan 0.000 0.551 176 N N 1.180 119.886 118.700 0.010 0.000 2.149 176 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 176 N C 1.434 176.952 175.510 0.013 0.000 1.019 176 N CA 1.357 54.414 53.050 0.011 0.000 0.857 176 N CB -0.606 37.886 38.487 0.008 0.000 0.997 176 N HN 0.664 nan 8.380 nan 0.000 0.426 177 K N 1.185 121.592 120.400 0.011 0.000 2.097 177 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 177 K C 1.139 177.748 176.600 0.016 0.000 1.050 177 K CA 1.018 57.312 56.287 0.013 0.000 0.938 177 K CB -0.242 32.263 32.500 0.009 0.000 0.718 177 K HN 0.048 nan 8.250 nan 0.000 0.442 178 D N 0.316 120.725 120.400 0.015 0.000 2.116 178 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 178 D C 1.888 178.207 176.300 0.031 0.000 0.998 178 D CA 1.373 55.384 54.000 0.019 0.000 0.836 178 D CB -0.127 40.682 40.800 0.014 0.000 0.951 178 D HN 0.265 nan 8.370 nan 0.000 0.449 179 I N 0.806 121.394 120.570 0.030 0.000 2.252 179 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 179 I C 2.497 178.638 176.117 0.040 0.000 1.102 179 I CA 0.919 62.241 61.300 0.037 0.000 1.385 179 I CB -0.179 37.838 38.000 0.029 0.000 1.064 179 I HN 0.014 nan 8.210 nan 0.000 0.414 180 E N 1.379 121.599 120.200 0.033 0.000 2.077 180 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 180 E C 2.269 178.898 176.600 0.048 0.000 0.989 180 E CA 1.395 57.817 56.400 0.035 0.000 0.800 180 E CB 0.010 29.725 29.700 0.026 0.000 0.746 180 E HN 0.479 nan 8.360 nan 0.000 0.452 181 A N 1.139 123.987 122.820 0.046 0.000 1.873 181 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 181 A C 2.238 179.876 177.584 0.090 0.000 1.186 181 A CA 1.094 53.164 52.037 0.055 0.000 0.616 181 A CB -0.755 18.264 19.000 0.032 0.000 0.823 181 A HN 0.302 nan 8.150 nan 0.000 0.442 182 L N -0.202 121.077 121.223 0.094 0.000 2.013 182 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 182 L C 2.889 179.852 176.870 0.154 0.000 1.073 182 L CA 1.735 56.667 54.840 0.153 0.000 0.753 182 L CB -0.378 41.770 42.059 0.147 0.000 0.890 182 L HN 0.344 nan 8.230 nan 0.000 0.432 183 S N -1.308 114.453 115.700 0.101 0.000 2.383 183 S HA -0.192 4.277 4.470 -0.001 0.000 0.227 183 S C 2.166 176.807 174.600 0.069 0.000 1.026 183 S CA 1.472 59.718 58.200 0.078 0.000 0.981 183 S CB -0.147 63.090 63.200 0.062 0.000 0.818 183 S HN 0.424 nan 8.310 nan 0.000 0.472 184 S N 0.280 116.029 115.700 0.081 0.000 2.355 184 S HA -0.127 4.343 4.470 -0.001 0.000 0.222 184 S C 1.749 176.393 174.600 0.072 0.000 1.031 184 S CA 1.024 59.269 58.200 0.075 0.000 0.993 184 S CB -0.548 62.699 63.200 0.078 0.000 0.859 184 S HN 0.602 nan 8.310 nan 0.000 0.453 185 Y N 1.917 122.198 120.300 -0.032 0.000 2.165 185 Y HA -0.099 4.450 4.550 -0.001 0.000 0.286 185 Y C 1.868 177.679 175.900 -0.149 0.000 1.155 185 Y CA 1.768 59.818 58.100 -0.084 0.000 1.164 185 Y CB -0.525 37.877 38.460 -0.097 0.000 0.978 185 Y HN 0.313 nan 8.280 nan 0.000 0.513 186 I N 0.249 120.701 120.570 -0.197 0.000 2.286 186 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 186 I C 2.623 178.583 176.117 -0.261 0.000 1.115 186 I CA 1.756 62.858 61.300 -0.331 0.000 1.392 186 I CB -0.470 37.464 38.000 -0.112 0.000 1.065 186 I HN 0.349 nan 8.210 nan 0.000 0.418 187 Q N 0.873 120.590 119.800 -0.138 0.000 2.124 187 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 187 Q C 2.068 177.974 176.000 -0.157 0.000 0.977 187 Q CA 1.788 57.531 55.803 -0.100 0.000 0.850 187 Q CB -0.210 28.523 28.738 -0.008 0.000 0.901 187 Q HN 0.543 nan 8.270 nan 0.000 0.429 188 G N 0.295 108.981 108.800 -0.191 0.000 2.880 188 G HA2 0.020 3.979 3.960 -0.001 0.000 0.209 188 G HA3 0.020 3.979 3.960 -0.001 0.000 0.209 188 G C 0.198 174.975 174.900 -0.205 0.000 1.157 188 G CA -0.326 44.663 45.100 -0.185 0.000 0.779 188 G HN 0.257 nan 8.290 nan 0.000 0.539 189 L N 2.541 123.532 121.223 -0.387 0.000 2.380 189 L HA 0.428 4.768 4.340 -0.001 0.000 0.273 189 L C 0.181 176.934 176.870 -0.194 0.000 1.138 189 L CA -0.579 53.976 54.840 -0.475 0.000 0.832 189 L CB 0.397 42.008 42.059 -0.745 0.000 1.124 189 L HN 0.475 nan 8.230 nan 0.000 0.454 190 H N 0.000 118.927 119.070 -0.238 0.000 2.539 190 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 190 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 190 H CB 0.000 29.665 29.762 -0.162 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496