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 1zww_1_B DATA FIRST_RESID 28 DATA SEQUENCE KLDDDFKEME RKVDVTSRAV MEIMTKTIEY LQPNPASRAK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXP QAEALLAEAM LKFGRELGDD CNFGPALGEV GEAMRELSEV DATA SEQUENCE KDSLDMEVKQ NFIDPLQNLH DKDLREIQHH LKKLEGRRLD FGYKKKRXXX DATA SEQUENCE XXDEELRQAL EKFDESKEIA ESSMFNLLEM DIEQVSQLSA LVQAQLEYHK DATA SEQUENCE QAVQILQQVT VRLEERIRQA 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.571 176.600 -0.048 0.000 0.988 28 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 28 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 29 L N 2.329 123.519 121.223 -0.055 0.000 2.346 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 29 L C -0.026 176.836 176.870 -0.014 0.000 1.007 29 L CA -1.360 53.400 54.840 -0.133 0.000 0.818 29 L CB 1.915 43.802 42.059 -0.287 0.000 1.284 29 L HN 0.907 nan 8.230 nan 0.000 0.424 30 D N 0.321 120.730 120.400 0.014 0.000 2.478 30 D HA -0.095 4.545 4.640 -0.000 0.000 0.234 30 D C 0.196 176.571 176.300 0.125 0.000 1.154 30 D CA -0.117 53.928 54.000 0.074 0.000 0.874 30 D CB 0.844 41.693 40.800 0.082 0.000 1.198 30 D HN 0.481 nan 8.370 nan 0.000 0.455 31 D N 0.175 120.629 120.400 0.090 0.000 2.263 31 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 31 D C 1.418 177.779 176.300 0.102 0.000 0.971 31 D CA 0.943 54.997 54.000 0.089 0.000 0.867 31 D CB -0.104 40.731 40.800 0.059 0.000 0.929 31 D HN 0.661 nan 8.370 nan 0.000 0.492 32 D N -0.809 119.657 120.400 0.110 0.000 2.162 32 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 32 D C 1.859 178.243 176.300 0.140 0.000 0.967 32 D CA 0.464 54.527 54.000 0.106 0.000 0.840 32 D CB -0.315 40.539 40.800 0.090 0.000 0.972 32 D HN 0.215 nan 8.370 nan 0.000 0.482 33 F N 0.835 120.802 119.950 0.029 0.000 2.146 33 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 33 F C 2.468 178.286 175.800 0.029 0.000 1.096 33 F CA 2.434 60.450 58.000 0.028 0.000 1.275 33 F CB -0.381 38.630 39.000 0.018 0.000 1.008 33 F HN 0.055 nan 8.300 nan 0.000 0.480 34 K N 0.190 120.783 120.400 0.322 0.000 2.209 34 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 34 K C 1.744 178.378 176.600 0.058 0.000 1.048 34 K CA 1.699 58.105 56.287 0.199 0.000 0.940 34 K CB -1.056 31.554 32.500 0.184 0.000 0.729 34 K HN 0.525 nan 8.250 nan 0.000 0.451 35 E N 0.166 120.393 120.200 0.044 0.000 2.076 35 E HA 0.001 4.350 4.350 -0.000 0.000 0.190 35 E C 2.038 178.625 176.600 -0.023 0.000 0.979 35 E CA 1.327 57.737 56.400 0.017 0.000 0.807 35 E CB -0.199 29.520 29.700 0.032 0.000 0.761 35 E HN 0.573 nan 8.360 nan 0.000 0.454 36 M N 0.275 119.843 119.600 -0.053 0.000 2.108 36 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 36 M C 2.375 178.583 176.300 -0.153 0.000 1.066 36 M CA 2.048 57.286 55.300 -0.103 0.000 1.107 36 M CB -0.325 32.188 32.600 -0.145 0.000 1.356 36 M HN 0.217 nan 8.290 nan 0.000 0.406 37 E N 0.421 120.489 120.200 -0.219 0.000 2.051 37 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 37 E C 2.137 178.691 176.600 -0.077 0.000 0.991 37 E CA 1.252 57.542 56.400 -0.183 0.000 0.799 37 E CB -0.060 29.536 29.700 -0.173 0.000 0.748 37 E HN 0.315 nan 8.360 nan 0.000 0.449 38 R N 0.364 120.839 120.500 -0.042 0.000 2.094 38 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 38 R C 2.530 178.817 176.300 -0.023 0.000 1.137 38 R CA 2.593 58.683 56.100 -0.017 0.000 0.943 38 R CB -0.417 29.882 30.300 -0.001 0.000 0.850 38 R HN 0.104 nan 8.270 nan 0.000 0.433 39 K N 0.062 120.443 120.400 -0.032 0.000 2.148 39 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 39 K C 2.056 178.635 176.600 -0.036 0.000 1.050 39 K CA 1.537 57.806 56.287 -0.030 0.000 0.942 39 K CB -0.799 31.682 32.500 -0.032 0.000 0.724 39 K HN 0.171 nan 8.250 nan 0.000 0.446 40 V N 1.694 121.578 119.914 -0.050 0.000 2.379 40 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 40 V C 2.407 178.482 176.094 -0.033 0.000 1.044 40 V CA 2.104 64.374 62.300 -0.050 0.000 1.036 40 V CB -0.211 31.569 31.823 -0.071 0.000 0.664 40 V HN 0.745 nan 8.190 nan 0.000 0.453 41 D N 0.153 120.537 120.400 -0.027 0.000 2.092 41 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 41 D C 2.031 178.329 176.300 -0.003 0.000 0.994 41 D CA 1.842 55.836 54.000 -0.011 0.000 0.828 41 D CB -0.146 40.651 40.800 -0.005 0.000 0.963 41 D HN 0.194 nan 8.370 nan 0.000 0.450 42 V N 0.055 119.966 119.914 -0.006 0.000 2.287 42 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 42 V C 2.574 178.667 176.094 -0.001 0.000 1.053 42 V CA 2.218 64.517 62.300 -0.002 0.000 1.027 42 V CB -1.014 30.807 31.823 -0.004 0.000 0.646 42 V HN 0.328 nan 8.190 nan 0.000 0.447 43 T N -0.539 114.010 114.554 -0.008 0.000 2.720 43 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 43 T C 2.137 176.839 174.700 0.003 0.000 1.037 43 T CA 1.941 64.036 62.100 -0.008 0.000 1.144 43 T CB -0.345 68.511 68.868 -0.020 0.000 0.864 43 T HN 0.565 nan 8.240 nan 0.000 0.444 44 S N 0.994 116.700 115.700 0.010 0.000 2.348 44 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 44 S C 2.182 176.815 174.600 0.055 0.000 1.033 44 S CA 1.036 59.262 58.200 0.043 0.000 1.010 44 S CB -0.212 63.004 63.200 0.027 0.000 0.891 44 S HN 0.416 nan 8.310 nan 0.000 0.442 45 R N 0.544 121.063 120.500 0.031 0.000 2.120 45 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 45 R C 2.594 178.898 176.300 0.008 0.000 1.123 45 R CA 1.118 57.230 56.100 0.021 0.000 0.975 45 R CB -0.523 29.786 30.300 0.015 0.000 0.866 45 R HN 0.552 nan 8.270 nan 0.000 0.446 46 A N 0.489 123.313 122.820 0.007 0.000 1.873 46 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 46 A C 2.302 179.882 177.584 -0.007 0.000 1.186 46 A CA 1.074 53.113 52.037 0.004 0.000 0.616 46 A CB -0.501 18.502 19.000 0.006 0.000 0.823 46 A HN 0.108 nan 8.150 nan 0.000 0.442 47 V N -0.077 119.829 119.914 -0.013 0.000 2.287 47 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 47 V C 2.719 178.768 176.094 -0.076 0.000 1.053 47 V CA 2.157 64.430 62.300 -0.045 0.000 1.027 47 V CB -0.556 31.254 31.823 -0.022 0.000 0.646 47 V HN 0.497 nan 8.190 nan 0.000 0.447 48 M N -0.629 118.928 119.600 -0.071 0.000 2.099 48 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 48 M C 2.208 178.467 176.300 -0.069 0.000 1.067 48 M CA 1.923 57.152 55.300 -0.118 0.000 1.124 48 M CB -1.287 31.235 32.600 -0.129 0.000 1.353 48 M HN 0.458 nan 8.290 nan 0.000 0.410 49 E N 0.633 120.812 120.200 -0.035 0.000 2.085 49 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 49 E C 1.874 178.475 176.600 0.002 0.000 0.994 49 E CA 1.485 57.877 56.400 -0.013 0.000 0.801 49 E CB -0.291 29.407 29.700 -0.002 0.000 0.743 49 E HN 0.522 nan 8.360 nan 0.000 0.453 50 I N -0.115 120.460 120.570 0.008 0.000 2.353 50 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 50 I C 2.518 178.676 176.117 0.068 0.000 1.119 50 I CA 0.779 62.110 61.300 0.051 0.000 1.417 50 I CB -0.198 37.848 38.000 0.077 0.000 1.078 50 I HN 0.253 nan 8.210 nan 0.000 0.421 51 M N -0.016 119.575 119.600 -0.014 0.000 2.065 51 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 51 M C 2.420 178.729 176.300 0.016 0.000 1.069 51 M CA 2.157 57.437 55.300 -0.033 0.000 1.110 51 M CB -0.471 32.064 32.600 -0.109 0.000 1.328 51 M HN 0.212 nan 8.290 nan 0.000 0.405 52 T N 0.352 114.903 114.554 -0.005 0.000 2.720 52 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 52 T C 1.776 176.500 174.700 0.040 0.000 1.037 52 T CA 1.061 63.165 62.100 0.006 0.000 1.144 52 T CB -0.113 68.748 68.868 -0.012 0.000 0.864 52 T HN 0.211 nan 8.240 nan 0.000 0.444 53 K N 0.777 121.210 120.400 0.054 0.000 2.228 53 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 53 K C 2.454 179.132 176.600 0.130 0.000 1.051 53 K CA 0.848 57.180 56.287 0.074 0.000 0.960 53 K CB -0.694 31.837 32.500 0.051 0.000 0.743 53 K HN 0.333 nan 8.250 nan 0.000 0.458 54 T N 1.901 116.551 114.554 0.161 0.000 2.777 54 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 54 T C 2.084 176.928 174.700 0.239 0.000 1.040 54 T CA 0.830 63.084 62.100 0.256 0.000 1.141 54 T CB -0.107 68.963 68.868 0.338 0.000 0.868 54 T HN 0.078 nan 8.240 nan 0.000 0.444 55 I N 1.110 121.762 120.570 0.136 0.000 2.179 55 I HA -0.155 4.014 4.170 -0.000 0.000 0.242 55 I C 2.588 178.735 176.117 0.050 0.000 1.088 55 I CA 1.412 62.754 61.300 0.069 0.000 1.357 55 I CB -0.334 37.687 38.000 0.035 0.000 1.051 55 I HN 0.285 nan 8.210 nan 0.000 0.409 56 E N -0.281 119.961 120.200 0.070 0.000 2.265 56 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 56 E C 1.910 178.563 176.600 0.087 0.000 0.996 56 E CA 1.188 57.624 56.400 0.060 0.000 0.832 56 E CB -0.141 29.595 29.700 0.061 0.000 0.756 56 E HN 0.603 nan 8.360 nan 0.000 0.491 57 Y N 0.873 121.176 120.300 0.005 0.000 2.337 57 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 57 Y C 1.712 177.602 175.900 -0.016 0.000 1.123 57 Y CA 0.856 58.957 58.100 0.001 0.000 1.201 57 Y CB -0.076 38.388 38.460 0.008 0.000 1.011 57 Y HN -0.097 nan 8.280 nan 0.000 0.545 58 L N -0.107 120.896 121.223 -0.366 0.000 2.056 58 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 58 L C 0.505 177.222 176.870 -0.256 0.000 1.078 58 L CA 1.028 55.616 54.840 -0.419 0.000 0.749 58 L CB -0.299 41.626 42.059 -0.222 0.000 0.901 58 L HN 0.160 nan 8.230 nan 0.000 0.433 59 Q N -0.684 119.033 119.800 -0.139 0.000 2.932 59 Q HA 0.235 4.575 4.340 -0.000 0.000 0.248 59 Q C -1.949 174.022 176.000 -0.049 0.000 0.982 59 Q CA -1.569 54.181 55.803 -0.088 0.000 0.730 59 Q CB 1.295 29.996 28.738 -0.062 0.000 1.249 59 Q HN 0.057 nan 8.270 nan 0.000 0.476 60 P HA -0.099 nan 4.420 nan 0.000 0.226 60 P C 0.291 177.588 177.300 -0.005 0.000 1.153 60 P CA 0.646 63.741 63.100 -0.009 0.000 0.777 60 P CB 0.382 32.083 31.700 0.001 0.000 0.794 61 N N 0.369 119.061 118.700 -0.013 0.000 2.411 61 N HA 0.089 4.829 4.740 -0.000 0.000 0.259 61 N C -1.647 173.858 175.510 -0.008 0.000 1.103 61 N CA -2.078 50.967 53.050 -0.008 0.000 0.954 61 N CB 0.494 38.974 38.487 -0.010 0.000 1.085 61 N HN -0.166 nan 8.380 nan 0.000 0.485 62 P HA -0.154 nan 4.420 nan 0.000 0.216 62 P C 0.608 177.904 177.300 -0.006 0.000 1.150 62 P CA 1.262 64.360 63.100 -0.003 0.000 0.843 62 P CB 0.144 31.844 31.700 -0.000 0.000 0.787 63 A N -0.810 122.006 122.820 -0.005 0.000 1.969 63 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 63 A C 2.276 179.854 177.584 -0.009 0.000 1.169 63 A CA 1.868 53.902 52.037 -0.006 0.000 0.635 63 A CB -1.331 17.667 19.000 -0.004 0.000 0.810 63 A HN 0.147 nan 8.150 nan 0.000 0.445 64 S N -0.395 115.297 115.700 -0.012 0.000 2.406 64 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 64 S C 1.504 176.093 174.600 -0.019 0.000 1.020 64 S CA 0.308 58.498 58.200 -0.017 0.000 0.965 64 S CB -0.219 62.967 63.200 -0.023 0.000 0.798 64 S HN 0.516 nan 8.310 nan 0.000 0.488 65 R N 1.466 121.956 120.500 -0.017 0.000 4.218 65 R HA 0.166 4.506 4.340 -0.000 0.000 0.208 65 R C 1.300 177.592 176.300 -0.013 0.000 2.100 65 R CA 0.174 56.264 56.100 -0.015 0.000 1.727 65 R CB -0.444 29.849 30.300 -0.011 0.000 1.186 65 R HN 0.392 nan 8.270 nan 0.000 0.645 66 A N 0.929 123.741 122.820 -0.013 0.000 1.881 66 A HA 0.042 4.362 4.320 -0.000 0.000 0.210 66 A C 1.492 179.068 177.584 -0.013 0.000 1.239 66 A CA 0.874 52.904 52.037 -0.011 0.000 0.629 66 A CB -0.221 18.772 19.000 -0.010 0.000 0.906 66 A HN 0.389 nan 8.150 nan 0.000 0.460 88 Q N 0.486 120.272 119.800 -0.023 0.000 2.474 88 Q HA 0.516 4.856 4.340 -0.000 0.000 0.256 88 Q C 1.656 177.647 176.000 -0.015 0.000 1.048 88 Q CA 0.693 56.479 55.803 -0.028 0.000 0.922 88 Q CB 0.930 29.646 28.738 -0.036 0.000 1.288 88 Q HN 0.504 nan 8.270 nan 0.000 0.484 89 A N 1.914 124.725 122.820 -0.014 0.000 2.019 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 89 A C 1.580 179.169 177.584 0.009 0.000 1.164 89 A CA 1.808 53.845 52.037 -0.002 0.000 0.644 89 A CB -0.321 18.677 19.000 -0.002 0.000 0.805 89 A HN 0.846 nan 8.150 nan 0.000 0.449 90 E N -0.134 120.072 120.200 0.010 0.000 2.150 90 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 90 E C 2.168 178.778 176.600 0.017 0.000 0.985 90 E CA 1.163 57.575 56.400 0.020 0.000 0.814 90 E CB -0.309 29.407 29.700 0.028 0.000 0.752 90 E HN 0.599 nan 8.360 nan 0.000 0.466 91 A N 0.233 123.058 122.820 0.009 0.000 1.968 91 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 91 A C 2.052 179.640 177.584 0.007 0.000 1.169 91 A CA 0.745 52.786 52.037 0.005 0.000 0.638 91 A CB -0.380 18.619 19.000 -0.002 0.000 0.812 91 A HN 0.164 nan 8.150 nan 0.000 0.446 92 L N -1.072 120.157 121.223 0.009 0.000 2.109 92 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 92 L C 2.463 179.350 176.870 0.029 0.000 1.086 92 L CA 0.641 55.489 54.840 0.015 0.000 0.760 92 L CB -0.522 41.545 42.059 0.014 0.000 0.910 92 L HN 0.396 nan 8.230 nan 0.000 0.437 93 L N 0.592 121.835 121.223 0.032 0.000 1.989 93 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 93 L C 2.729 179.624 176.870 0.042 0.000 1.071 93 L CA 2.135 57.001 54.840 0.043 0.000 0.749 93 L CB -0.909 41.173 42.059 0.039 0.000 0.890 93 L HN 0.180 nan 8.230 nan 0.000 0.431 94 A N -0.686 122.151 122.820 0.028 0.000 1.903 94 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 94 A C 2.337 179.930 177.584 0.015 0.000 1.191 94 A CA 2.929 54.978 52.037 0.020 0.000 0.638 94 A CB -1.344 17.663 19.000 0.012 0.000 0.823 94 A HN 0.586 nan 8.150 nan 0.000 0.451 95 E N -0.780 119.425 120.200 0.009 0.000 2.152 95 E HA 0.180 4.530 4.350 -0.000 0.000 0.192 95 E C 2.275 178.868 176.600 -0.013 0.000 0.983 95 E CA 1.728 58.122 56.400 -0.011 0.000 0.818 95 E CB -1.064 28.625 29.700 -0.018 0.000 0.758 95 E HN 1.036 nan 8.360 nan 0.000 0.467 96 A N 0.327 123.170 122.820 0.039 0.000 1.877 96 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 96 A C 2.517 180.220 177.584 0.198 0.000 1.186 96 A CA 1.916 54.028 52.037 0.124 0.000 0.620 96 A CB -0.376 18.749 19.000 0.208 0.000 0.822 96 A HN 0.501 nan 8.150 nan 0.000 0.443 97 M N -0.722 118.953 119.600 0.123 0.000 2.175 97 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 97 M C 2.107 178.425 176.300 0.030 0.000 1.063 97 M CA 1.226 56.578 55.300 0.088 0.000 1.119 97 M CB -0.419 32.207 32.600 0.042 0.000 1.377 97 M HN 0.378 nan 8.290 nan 0.000 0.415 98 L N -0.132 121.090 121.223 -0.001 0.000 2.027 98 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 98 L C 2.587 179.416 176.870 -0.069 0.000 1.074 98 L CA 1.308 56.127 54.840 -0.034 0.000 0.745 98 L CB -0.695 41.343 42.059 -0.034 0.000 0.898 98 L HN 0.315 nan 8.230 nan 0.000 0.433 99 K N 0.521 120.849 120.400 -0.121 0.000 2.009 99 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 99 K C 2.146 178.585 176.600 -0.267 0.000 1.049 99 K CA 1.863 58.002 56.287 -0.246 0.000 0.929 99 K CB -0.295 31.962 32.500 -0.405 0.000 0.714 99 K HN 0.074 nan 8.250 nan 0.000 0.440 100 F N 0.740 120.641 119.950 -0.081 0.000 2.234 100 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 100 F C 2.453 178.157 175.800 -0.159 0.000 1.087 100 F CA 0.985 58.919 58.000 -0.111 0.000 1.340 100 F CB -0.605 38.322 39.000 -0.123 0.000 1.031 100 F HN 0.285 nan 8.300 nan 0.000 0.500 101 G N 1.006 109.795 108.800 -0.019 0.000 2.459 101 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 101 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 101 G C 1.671 176.537 174.900 -0.056 0.000 1.183 101 G CA 1.092 46.140 45.100 -0.088 0.000 0.776 101 G HN 0.384 nan 8.290 nan 0.000 0.552 102 R N 0.218 120.686 120.500 -0.053 0.000 2.115 102 R HA 0.183 4.523 4.340 -0.000 0.000 0.226 102 R C 2.202 178.479 176.300 -0.038 0.000 1.100 102 R CA 1.289 57.362 56.100 -0.046 0.000 0.980 102 R CB -0.483 29.786 30.300 -0.052 0.000 0.875 102 R HN 0.448 nan 8.270 nan 0.000 0.445 103 E N 1.398 121.572 120.200 -0.043 0.000 2.152 103 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 103 E C 2.008 178.620 176.600 0.020 0.000 0.983 103 E CA 0.413 56.801 56.400 -0.020 0.000 0.818 103 E CB 0.079 29.757 29.700 -0.036 0.000 0.758 103 E HN 0.366 nan 8.360 nan 0.000 0.467 104 L N 0.357 121.598 121.223 0.029 0.000 2.042 104 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 104 L C 1.277 178.161 176.870 0.024 0.000 1.076 104 L CA 1.571 56.432 54.840 0.034 0.000 0.749 104 L CB -0.682 41.380 42.059 0.005 0.000 0.893 104 L HN 0.486 nan 8.230 nan 0.000 0.432 105 G N 0.861 109.666 108.800 0.008 0.000 2.295 105 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.287 105 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.287 105 G C -0.224 174.685 174.900 0.016 0.000 1.055 105 G CA 0.764 45.869 45.100 0.008 0.000 0.922 105 G HN 0.544 nan 8.290 nan 0.000 0.503 106 D N -0.605 119.807 120.400 0.019 0.000 2.855 106 D HA 0.404 5.044 4.640 -0.000 0.000 0.241 106 D C -0.358 175.960 176.300 0.030 0.000 1.277 106 D CA -0.689 53.329 54.000 0.029 0.000 0.918 106 D CB 1.316 42.144 40.800 0.046 0.000 1.462 106 D HN -0.080 nan 8.370 nan 0.000 0.559 107 D N 2.170 122.586 120.400 0.026 0.000 2.395 107 D HA 0.146 4.786 4.640 -0.000 0.000 0.226 107 D C 1.350 177.669 176.300 0.033 0.000 1.146 107 D CA -0.052 53.963 54.000 0.025 0.000 0.830 107 D CB 0.150 40.959 40.800 0.016 0.000 0.958 107 D HN 0.335 nan 8.370 nan 0.000 0.501 108 C N 0.162 119.488 119.300 0.043 0.000 2.667 108 C HA 0.023 4.483 4.460 -0.000 0.000 0.287 108 C C 1.929 176.953 174.990 0.056 0.000 1.256 108 C CA 0.503 59.548 59.018 0.046 0.000 1.738 108 C CB -0.345 27.423 27.740 0.048 0.000 2.113 108 C HN 0.459 nan 8.230 nan 0.000 0.470 109 N N -2.374 116.379 118.700 0.087 0.000 2.919 109 N HA 0.108 4.848 4.740 -0.000 0.000 0.263 109 N C 1.299 176.915 175.510 0.177 0.000 0.913 109 N CA 0.042 53.155 53.050 0.104 0.000 1.085 109 N CB -0.644 37.894 38.487 0.085 0.000 1.553 109 N HN 0.383 nan 8.380 nan 0.000 0.932 110 F N 2.613 122.568 119.950 0.008 0.000 2.091 110 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 110 F C 2.192 178.004 175.800 0.020 0.000 1.103 110 F CA 1.644 59.650 58.000 0.010 0.000 1.228 110 F CB -0.054 38.949 39.000 0.005 0.000 0.984 110 F HN 0.119 nan 8.300 nan 0.000 0.477 111 G N 0.358 109.164 108.800 0.008 0.000 2.511 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 111 G C -0.899 173.965 174.900 -0.060 0.000 1.218 111 G CA 0.946 45.991 45.100 -0.093 0.000 0.788 111 G HN 0.279 nan 8.290 nan 0.000 0.560 112 P HA -0.088 nan 4.420 nan 0.000 0.215 112 P C 2.226 179.531 177.300 0.010 0.000 1.157 112 P CA 2.168 65.270 63.100 0.004 0.000 0.874 112 P CB -0.221 31.492 31.700 0.021 0.000 0.790 113 A N -0.766 122.078 122.820 0.041 0.000 1.908 113 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 113 A C 2.260 179.861 177.584 0.029 0.000 1.181 113 A CA 1.480 53.554 52.037 0.061 0.000 0.627 113 A CB -1.702 17.377 19.000 0.132 0.000 0.818 113 A HN 0.114 nan 8.150 nan 0.000 0.445 114 L N -0.695 120.503 121.223 -0.042 0.000 2.042 114 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 114 L C 2.840 179.684 176.870 -0.044 0.000 1.076 114 L CA 1.214 55.999 54.840 -0.091 0.000 0.749 114 L CB -0.763 41.140 42.059 -0.259 0.000 0.893 114 L HN 0.507 nan 8.230 nan 0.000 0.432 115 G N -0.712 108.063 108.800 -0.041 0.000 2.446 115 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 115 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 115 G C 1.417 176.313 174.900 -0.007 0.000 1.168 115 G CA 0.734 45.821 45.100 -0.023 0.000 0.771 115 G HN 0.396 nan 8.290 nan 0.000 0.551 116 E N -0.357 119.844 120.200 0.001 0.000 2.051 116 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 116 E C 2.734 179.341 176.600 0.012 0.000 0.991 116 E CA 1.195 57.601 56.400 0.009 0.000 0.799 116 E CB -0.094 29.616 29.700 0.016 0.000 0.748 116 E HN 0.307 nan 8.360 nan 0.000 0.449 117 V N 0.363 120.288 119.914 0.019 0.000 2.591 117 V HA -0.091 4.029 4.120 -0.000 0.000 0.249 117 V C 2.225 178.331 176.094 0.019 0.000 1.053 117 V CA 1.588 63.903 62.300 0.025 0.000 1.068 117 V CB -0.648 31.199 31.823 0.041 0.000 0.689 117 V HN 0.395 nan 8.190 nan 0.000 0.462 118 G N 0.244 109.052 108.800 0.012 0.000 2.440 118 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.218 118 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.218 118 G C 1.624 176.528 174.900 0.007 0.000 1.154 118 G CA 1.446 46.552 45.100 0.009 0.000 0.767 118 G HN 0.592 nan 8.290 nan 0.000 0.552 119 E N 0.822 121.024 120.200 0.003 0.000 2.107 119 E HA 0.258 4.608 4.350 -0.000 0.000 0.191 119 E C 2.674 179.277 176.600 0.005 0.000 0.982 119 E CA 1.616 58.017 56.400 0.002 0.000 0.809 119 E CB -0.779 28.921 29.700 -0.000 0.000 0.756 119 E HN 0.622 nan 8.360 nan 0.000 0.459 120 A N 0.552 123.377 122.820 0.008 0.000 1.865 120 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 120 A C 2.398 179.988 177.584 0.011 0.000 1.191 120 A CA 2.309 54.350 52.037 0.008 0.000 0.623 120 A CB -0.380 18.626 19.000 0.010 0.000 0.826 120 A HN 0.452 nan 8.150 nan 0.000 0.444 121 M N -0.960 118.649 119.600 0.015 0.000 2.149 121 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 121 M C 2.163 178.475 176.300 0.018 0.000 1.064 121 M CA 1.805 57.117 55.300 0.020 0.000 1.102 121 M CB -1.242 31.373 32.600 0.024 0.000 1.369 121 M HN 0.581 nan 8.290 nan 0.000 0.408 122 R N 0.204 120.712 120.500 0.013 0.000 2.075 122 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 122 R C 2.008 178.315 176.300 0.012 0.000 1.126 122 R CA 1.105 57.211 56.100 0.010 0.000 0.963 122 R CB 0.107 30.409 30.300 0.004 0.000 0.858 122 R HN 0.199 nan 8.270 nan 0.000 0.435 123 E N 0.898 121.104 120.200 0.010 0.000 2.097 123 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 123 E C 2.041 178.654 176.600 0.020 0.000 1.000 123 E CA 1.266 57.673 56.400 0.010 0.000 0.804 123 E CB -0.280 29.423 29.700 0.004 0.000 0.740 123 E HN 0.423 nan 8.360 nan 0.000 0.454 124 L N 0.363 121.600 121.223 0.024 0.000 2.056 124 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 124 L C 2.652 179.572 176.870 0.083 0.000 1.078 124 L CA 0.957 55.825 54.840 0.047 0.000 0.749 124 L CB -0.485 41.597 42.059 0.039 0.000 0.901 124 L HN 0.067 nan 8.230 nan 0.000 0.433 125 S N -0.183 115.546 115.700 0.048 0.000 2.374 125 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 125 S C 1.852 176.467 174.600 0.025 0.000 1.037 125 S CA 1.830 60.049 58.200 0.031 0.000 1.024 125 S CB -0.104 63.105 63.200 0.014 0.000 0.861 125 S HN 0.464 nan 8.310 nan 0.000 0.456 126 E N 0.099 120.315 120.200 0.027 0.000 2.047 126 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 126 E C 2.207 178.829 176.600 0.037 0.000 0.987 126 E CA 1.560 57.973 56.400 0.021 0.000 0.799 126 E CB -0.281 29.428 29.700 0.016 0.000 0.752 126 E HN 0.620 nan 8.360 nan 0.000 0.449 127 V N 0.120 120.079 119.914 0.075 0.000 2.759 127 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 127 V C 2.123 178.318 176.094 0.167 0.000 1.080 127 V CA 1.611 63.991 62.300 0.133 0.000 1.101 127 V CB -0.342 31.563 31.823 0.137 0.000 0.698 127 V HN 0.012 nan 8.190 nan 0.000 0.477 128 K N 1.181 121.647 120.400 0.110 0.000 2.103 128 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 128 K C 1.702 178.211 176.600 -0.151 0.000 1.052 128 K CA 1.809 58.013 56.287 -0.138 0.000 0.945 128 K CB -0.649 31.799 32.500 -0.086 0.000 0.722 128 K HN 0.535 nan 8.250 nan 0.000 0.443 129 D N -0.121 120.240 120.400 -0.066 0.000 2.092 129 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 129 D C 1.880 178.147 176.300 -0.056 0.000 0.994 129 D CA 1.543 55.509 54.000 -0.057 0.000 0.828 129 D CB -0.439 40.343 40.800 -0.029 0.000 0.963 129 D HN 0.143 nan 8.370 nan 0.000 0.450 130 S N 0.534 116.216 115.700 -0.031 0.000 2.365 130 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 130 S C 1.914 176.487 174.600 -0.044 0.000 1.039 130 S CA 0.762 58.951 58.200 -0.019 0.000 1.033 130 S CB -0.399 62.809 63.200 0.013 0.000 0.887 130 S HN 0.211 nan 8.310 nan 0.000 0.447 131 L N 2.222 123.386 121.223 -0.099 0.000 1.994 131 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 131 L C 1.597 178.386 176.870 -0.136 0.000 1.071 131 L CA 2.021 56.765 54.840 -0.161 0.000 0.745 131 L CB -0.858 40.945 42.059 -0.427 0.000 0.892 131 L HN 0.069 nan 8.230 nan 0.000 0.431 132 D N -0.686 119.620 120.400 -0.157 0.000 2.149 132 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 132 D C 2.204 178.472 176.300 -0.054 0.000 0.990 132 D CA 1.909 55.842 54.000 -0.113 0.000 0.839 132 D CB -0.162 40.569 40.800 -0.115 0.000 0.948 132 D HN 0.426 nan 8.370 nan 0.000 0.460 133 M N -0.215 119.359 119.600 -0.043 0.000 2.160 133 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 133 M C 2.206 178.505 176.300 -0.002 0.000 1.073 133 M CA 0.960 56.248 55.300 -0.019 0.000 1.142 133 M CB -0.144 32.445 32.600 -0.017 0.000 1.358 133 M HN -0.048 nan 8.290 nan 0.000 0.422 134 E N 0.168 120.366 120.200 -0.003 0.000 2.110 134 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 134 E C 1.835 178.458 176.600 0.040 0.000 0.988 134 E CA 1.158 57.567 56.400 0.015 0.000 0.804 134 E CB 0.233 29.940 29.700 0.011 0.000 0.745 134 E HN 0.249 nan 8.360 nan 0.000 0.458 135 V N 1.088 121.023 119.914 0.036 0.000 2.407 135 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 135 V C 2.431 178.609 176.094 0.139 0.000 1.041 135 V CA 1.317 63.673 62.300 0.094 0.000 1.040 135 V CB -0.397 31.470 31.823 0.074 0.000 0.671 135 V HN 0.186 nan 8.190 nan 0.000 0.455 136 K N 0.009 120.454 120.400 0.074 0.000 2.074 136 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 136 K C 2.235 178.863 176.600 0.046 0.000 1.048 136 K CA 2.000 58.319 56.287 0.052 0.000 0.926 136 K CB -0.158 32.353 32.500 0.019 0.000 0.713 136 K HN 0.552 nan 8.250 nan 0.000 0.444 137 Q N -0.174 119.653 119.800 0.045 0.000 2.096 137 Q HA -0.076 4.264 4.340 -0.000 0.000 0.197 137 Q C 0.873 176.903 176.000 0.051 0.000 0.964 137 Q CA 1.111 56.935 55.803 0.035 0.000 0.838 137 Q CB 0.218 28.972 28.738 0.026 0.000 0.906 137 Q HN 0.239 nan 8.270 nan 0.000 0.444 138 N N -1.076 117.676 118.700 0.086 0.000 2.236 138 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 138 N C 0.211 175.840 175.510 0.197 0.000 1.114 138 N CA 0.251 53.365 53.050 0.108 0.000 0.859 138 N CB 0.602 39.144 38.487 0.092 0.000 0.982 138 N HN 0.204 nan 8.380 nan 0.000 0.493 139 F N -0.235 119.718 119.950 0.005 0.000 2.244 139 F HA 0.399 4.926 4.527 -0.000 0.000 0.272 139 F C 1.532 177.335 175.800 0.004 0.000 0.882 139 F CA -0.120 57.884 58.000 0.007 0.000 1.101 139 F CB -0.155 38.853 39.000 0.014 0.000 1.097 139 F HN -0.236 nan 8.300 nan 0.000 0.762 140 I N 0.848 121.407 120.570 -0.019 0.000 2.286 140 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 140 I C 1.668 177.713 176.117 -0.119 0.000 1.104 140 I CA 1.528 62.756 61.300 -0.121 0.000 1.397 140 I CB -0.299 37.704 38.000 0.005 0.000 1.072 140 I HN 0.133 nan 8.210 nan 0.000 0.417 141 D N 0.652 121.018 120.400 -0.056 0.000 2.097 141 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 141 D C -0.395 175.870 176.300 -0.058 0.000 0.984 141 D CA 1.356 55.329 54.000 -0.045 0.000 0.826 141 D CB -1.781 39.008 40.800 -0.017 0.000 0.973 141 D HN 0.194 nan 8.370 nan 0.000 0.460 142 P HA -0.127 nan 4.420 nan 0.000 0.217 142 P C 1.418 178.656 177.300 -0.104 0.000 1.151 142 P CA 0.808 63.869 63.100 -0.065 0.000 0.849 142 P CB 0.117 31.790 31.700 -0.045 0.000 0.787 143 L N -1.204 119.907 121.223 -0.187 0.000 2.179 143 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 143 L C 2.471 179.279 176.870 -0.103 0.000 1.096 143 L CA 1.686 56.408 54.840 -0.196 0.000 0.779 143 L CB -1.683 40.156 42.059 -0.367 0.000 0.922 143 L HN -0.079 nan 8.230 nan 0.000 0.443 144 Q N -0.177 119.567 119.800 -0.094 0.000 2.079 144 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 144 Q C 2.076 178.083 176.000 0.013 0.000 0.974 144 Q CA 1.793 57.572 55.803 -0.040 0.000 0.840 144 Q CB -0.384 28.323 28.738 -0.051 0.000 0.898 144 Q HN 0.525 nan 8.270 nan 0.000 0.430 145 N N -0.445 118.246 118.700 -0.015 0.000 2.104 145 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 145 N C 1.779 177.283 175.510 -0.010 0.000 1.024 145 N CA 1.345 54.388 53.050 -0.011 0.000 0.853 145 N CB -0.115 38.359 38.487 -0.021 0.000 1.008 145 N HN 0.353 nan 8.380 nan 0.000 0.424 146 L N 1.325 122.539 121.223 -0.015 0.000 2.079 146 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 146 L C 2.572 179.443 176.870 0.001 0.000 1.081 146 L CA 1.643 56.473 54.840 -0.017 0.000 0.752 146 L CB -0.895 41.147 42.059 -0.029 0.000 0.896 146 L HN 0.325 nan 8.230 nan 0.000 0.433 147 H N -0.849 118.182 119.070 -0.064 0.000 2.326 147 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 147 H C 1.435 176.733 175.328 -0.051 0.000 1.081 147 H CA 1.925 57.940 56.048 -0.056 0.000 1.334 147 H CB 0.221 29.949 29.762 -0.057 0.000 1.385 147 H HN 0.382 nan 8.280 nan 0.000 0.504 148 D N -0.025 120.385 120.400 0.017 0.000 2.224 148 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 148 D C 2.072 178.324 176.300 -0.079 0.000 0.965 148 D CA 1.482 55.465 54.000 -0.027 0.000 0.852 148 D CB 0.218 41.030 40.800 0.020 0.000 0.947 148 D HN 0.521 nan 8.370 nan 0.000 0.494 149 K N 0.696 121.053 120.400 -0.073 0.000 2.629 149 K HA 0.064 4.384 4.320 -0.000 0.000 0.239 149 K C 1.826 178.368 176.600 -0.098 0.000 1.102 149 K CA 0.790 57.030 56.287 -0.078 0.000 1.019 149 K CB -1.115 31.354 32.500 -0.052 0.000 1.481 149 K HN -0.120 nan 8.250 nan 0.000 0.455 150 D N 1.434 121.788 120.400 -0.077 0.000 2.116 150 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 150 D C 1.888 178.128 176.300 -0.100 0.000 0.998 150 D CA 1.618 55.573 54.000 -0.074 0.000 0.836 150 D CB -0.239 40.531 40.800 -0.051 0.000 0.951 150 D HN 0.326 nan 8.370 nan 0.000 0.449 151 L N -0.174 120.979 121.223 -0.116 0.000 2.156 151 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 151 L C 2.512 179.277 176.870 -0.175 0.000 1.095 151 L CA 0.713 55.471 54.840 -0.138 0.000 0.770 151 L CB -0.274 41.697 42.059 -0.146 0.000 0.914 151 L HN -0.029 nan 8.230 nan 0.000 0.439 152 R N 0.718 121.093 120.500 -0.209 0.000 2.073 152 R HA -0.242 4.098 4.340 -0.000 0.000 0.234 152 R C 2.194 178.401 176.300 -0.154 0.000 1.134 152 R CA 1.888 57.877 56.100 -0.186 0.000 0.952 152 R CB -0.171 30.019 30.300 -0.183 0.000 0.850 152 R HN 0.290 nan 8.270 nan 0.000 0.433 153 E N 0.290 120.377 120.200 -0.189 0.000 2.097 153 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 153 E C 1.880 178.229 176.600 -0.419 0.000 1.000 153 E CA 2.010 58.230 56.400 -0.299 0.000 0.804 153 E CB -0.124 29.426 29.700 -0.250 0.000 0.740 153 E HN 0.489 nan 8.360 nan 0.000 0.454 154 I N 0.163 120.600 120.570 -0.222 0.000 2.252 154 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 154 I C 3.016 179.097 176.117 -0.059 0.000 1.102 154 I CA 1.472 62.707 61.300 -0.109 0.000 1.385 154 I CB -0.709 37.261 38.000 -0.051 0.000 1.064 154 I HN 0.285 nan 8.210 nan 0.000 0.414 155 Q N 0.242 120.002 119.800 -0.066 0.000 2.124 155 Q HA -0.324 4.016 4.340 -0.000 0.000 0.202 155 Q C 1.959 177.961 176.000 0.003 0.000 0.977 155 Q CA 2.275 58.061 55.803 -0.028 0.000 0.850 155 Q CB -1.443 27.271 28.738 -0.040 0.000 0.901 155 Q HN 0.710 nan 8.270 nan 0.000 0.429 156 H N -0.547 118.456 119.070 -0.112 0.000 2.270 156 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 156 H C 2.000 177.341 175.328 0.022 0.000 1.077 156 H CA 2.377 58.379 56.048 -0.076 0.000 1.294 156 H CB -0.321 29.359 29.762 -0.136 0.000 1.371 156 H HN 0.820 nan 8.280 nan 0.000 0.491 157 H N -0.356 118.718 119.070 0.006 0.000 2.321 157 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 157 H C 2.454 177.747 175.328 -0.059 0.000 1.102 157 H CA 1.233 57.256 56.048 -0.042 0.000 1.266 157 H CB -0.098 29.675 29.762 0.018 0.000 1.363 157 H HN 0.293 nan 8.280 nan 0.000 0.492 158 L N 0.401 121.688 121.223 0.107 0.000 2.131 158 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 158 L C 2.964 179.849 176.870 0.025 0.000 1.092 158 L CA 1.361 56.247 54.840 0.077 0.000 0.759 158 L CB -0.487 41.615 42.059 0.073 0.000 0.903 158 L HN 0.379 nan 8.230 nan 0.000 0.435 159 K N 0.781 121.167 120.400 -0.023 0.000 2.062 159 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 159 K C 2.462 179.017 176.600 -0.075 0.000 1.051 159 K CA 1.731 57.990 56.287 -0.046 0.000 0.941 159 K CB -1.148 31.314 32.500 -0.063 0.000 0.719 159 K HN 0.359 nan 8.250 nan 0.000 0.440 160 K N 1.323 121.637 120.400 -0.143 0.000 2.020 160 K HA 0.027 4.347 4.320 -0.000 0.000 0.212 160 K C 2.152 178.708 176.600 -0.073 0.000 1.050 160 K CA 1.571 57.784 56.287 -0.123 0.000 0.929 160 K CB -1.131 31.276 32.500 -0.154 0.000 0.714 160 K HN 0.341 nan 8.250 nan 0.000 0.443 161 L N 1.011 122.182 121.223 -0.086 0.000 2.013 161 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 161 L C 2.758 179.589 176.870 -0.065 0.000 1.073 161 L CA 3.298 58.043 54.840 -0.158 0.000 0.753 161 L CB -1.340 40.614 42.059 -0.174 0.000 0.890 161 L HN 0.654 nan 8.230 nan 0.000 0.432 162 E N -0.465 119.741 120.200 0.010 0.000 2.110 162 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 162 E C 2.146 178.799 176.600 0.089 0.000 0.988 162 E CA 1.299 57.746 56.400 0.077 0.000 0.804 162 E CB -1.432 28.305 29.700 0.062 0.000 0.745 162 E HN 0.685 nan 8.360 nan 0.000 0.458 163 G N 0.439 109.267 108.800 0.046 0.000 2.480 163 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 163 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 163 G C 1.955 176.912 174.900 0.096 0.000 1.200 163 G CA 1.118 46.248 45.100 0.049 0.000 0.782 163 G HN 0.455 nan 8.290 nan 0.000 0.554 164 R N 0.282 120.845 120.500 0.105 0.000 2.119 164 R HA -0.089 4.251 4.340 -0.000 0.000 0.246 164 R C 3.089 179.605 176.300 0.360 0.000 1.146 164 R CA 2.272 58.489 56.100 0.196 0.000 0.962 164 R CB -0.833 29.548 30.300 0.135 0.000 0.863 164 R HN 0.384 nan 8.270 nan 0.000 0.442 165 R N 0.654 121.415 120.500 0.435 0.000 2.081 165 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 165 R C 2.408 178.861 176.300 0.256 0.000 1.131 165 R CA 1.854 58.180 56.100 0.376 0.000 0.960 165 R CB -1.452 29.078 30.300 0.384 0.000 0.856 165 R HN 0.295 nan 8.270 nan 0.000 0.436 166 L N 0.404 121.744 121.223 0.194 0.000 2.056 166 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 166 L C 2.120 179.084 176.870 0.156 0.000 1.078 166 L CA 1.319 56.248 54.840 0.149 0.000 0.749 166 L CB -0.433 41.683 42.059 0.096 0.000 0.901 166 L HN 0.374 nan 8.230 nan 0.000 0.433 167 D N 0.022 120.514 120.400 0.153 0.000 2.106 167 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 167 D C 1.882 178.291 176.300 0.182 0.000 0.997 167 D CA 1.523 55.608 54.000 0.143 0.000 0.834 167 D CB -0.363 40.516 40.800 0.133 0.000 0.956 167 D HN 0.246 nan 8.370 nan 0.000 0.448 168 F N 1.365 121.354 119.950 0.066 0.000 2.146 168 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 168 F C 2.216 178.023 175.800 0.012 0.000 1.096 168 F CA 1.825 59.837 58.000 0.020 0.000 1.275 168 F CB -0.401 38.572 39.000 -0.044 0.000 1.008 168 F HN -0.034 nan 8.300 nan 0.000 0.480 169 G N -1.755 107.106 108.800 0.102 0.000 2.625 169 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.214 169 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.214 169 G C 1.262 176.138 174.900 -0.040 0.000 1.132 169 G CA 0.779 45.876 45.100 -0.004 0.000 0.782 169 G HN 0.550 nan 8.290 nan 0.000 0.538 170 Y N 0.239 120.467 120.300 -0.120 0.000 2.441 170 Y HA 0.274 4.824 4.550 -0.000 0.000 0.288 170 Y C 2.615 178.428 175.900 -0.146 0.000 1.118 170 Y CA 0.713 58.753 58.100 -0.100 0.000 1.215 170 Y CB 0.409 38.841 38.460 -0.047 0.000 1.118 170 Y HN 0.049 nan 8.280 nan 0.000 0.547 171 K N 0.313 120.673 120.400 -0.067 0.000 2.362 171 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 171 K C 2.110 178.527 176.600 -0.305 0.000 1.046 171 K CA 1.089 57.285 56.287 -0.152 0.000 0.952 171 K CB -0.054 32.382 32.500 -0.107 0.000 0.753 171 K HN 0.246 nan 8.250 nan 0.000 0.466 172 K N 1.341 121.467 120.400 -0.458 0.000 2.365 172 K HA -0.096 4.224 4.320 -0.000 0.000 0.199 172 K C 2.092 178.522 176.600 -0.284 0.000 1.045 172 K CA 1.703 57.725 56.287 -0.442 0.000 0.962 172 K CB -0.920 31.256 32.500 -0.539 0.000 0.759 172 K HN 0.324 nan 8.250 nan 0.000 0.469 173 K N 0.382 120.603 120.400 -0.299 0.000 2.217 173 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 173 K C 1.965 178.443 176.600 -0.204 0.000 1.051 173 K CA 1.250 57.376 56.287 -0.270 0.000 0.952 173 K CB -0.961 31.303 32.500 -0.395 0.000 0.736 173 K HN 0.870 nan 8.250 nan 0.000 0.453 181 E N 1.146 121.355 120.200 0.015 0.000 2.338 181 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 181 E C 1.739 178.357 176.600 0.029 0.000 1.007 181 E CA 1.897 58.309 56.400 0.021 0.000 0.849 181 E CB -0.955 28.754 29.700 0.015 0.000 0.774 181 E HN 0.503 nan 8.360 nan 0.000 0.506 182 E N -0.053 120.164 120.200 0.028 0.000 2.127 182 E HA 0.313 4.663 4.350 -0.000 0.000 0.191 182 E C 2.009 178.642 176.600 0.055 0.000 0.964 182 E CA 0.631 57.053 56.400 0.036 0.000 0.832 182 E CB -0.577 29.138 29.700 0.025 0.000 0.790 182 E HN 0.501 nan 8.360 nan 0.000 0.465 183 L N -0.285 120.963 121.223 0.041 0.000 2.450 183 L HA -0.023 4.317 4.340 -0.000 0.000 0.224 183 L C 2.720 179.689 176.870 0.165 0.000 1.149 183 L CA 1.811 56.685 54.840 0.057 0.000 0.816 183 L CB -0.021 42.030 42.059 -0.013 0.000 0.932 183 L HN 0.436 nan 8.230 nan 0.000 0.449 184 R N -1.394 119.174 120.500 0.113 0.000 2.373 184 R HA 0.281 4.621 4.340 -0.000 0.000 0.221 184 R C 1.780 178.129 176.300 0.082 0.000 0.893 184 R CA 0.805 56.968 56.100 0.104 0.000 1.049 184 R CB -1.127 29.211 30.300 0.062 0.000 1.119 184 R HN 0.506 nan 8.270 nan 0.000 0.535 185 Q N -0.311 119.537 119.800 0.080 0.000 2.331 185 Q HA 0.472 4.812 4.340 -0.000 0.000 0.203 185 Q C 2.450 178.503 176.000 0.088 0.000 0.944 185 Q CA 1.413 57.256 55.803 0.066 0.000 0.892 185 Q CB -0.270 28.499 28.738 0.052 0.000 0.983 185 Q HN 0.810 nan 8.270 nan 0.000 0.482 186 A N 0.413 123.315 122.820 0.137 0.000 1.878 186 A HA 0.327 4.647 4.320 -0.000 0.000 0.213 186 A C 2.646 180.333 177.584 0.172 0.000 1.192 186 A CA 1.939 54.088 52.037 0.188 0.000 0.619 186 A CB -0.912 18.250 19.000 0.270 0.000 0.837 186 A HN 1.294 nan 8.150 nan 0.000 0.446 187 L N -0.523 120.782 121.223 0.137 0.000 2.261 187 L HA 0.100 4.440 4.340 -0.000 0.000 0.216 187 L C 2.554 179.414 176.870 -0.017 0.000 1.114 187 L CA 2.918 57.677 54.840 -0.134 0.000 0.777 187 L CB -2.358 39.544 42.059 -0.261 0.000 0.910 187 L HN 0.748 nan 8.230 nan 0.000 0.440 188 E N 0.089 120.309 120.200 0.033 0.000 2.285 188 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 188 E C 2.406 179.031 176.600 0.042 0.000 0.997 188 E CA 1.742 58.160 56.400 0.030 0.000 0.845 188 E CB -0.740 28.976 29.700 0.026 0.000 0.782 188 E HN 0.884 nan 8.360 nan 0.000 0.491 189 K N -0.187 120.254 120.400 0.068 0.000 2.098 189 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 189 K C 1.985 178.620 176.600 0.059 0.000 1.051 189 K CA 0.991 57.313 56.287 0.058 0.000 0.957 189 K CB -0.876 31.667 32.500 0.072 0.000 0.738 189 K HN 0.444 nan 8.250 nan 0.000 0.447 190 F N 2.542 122.454 119.950 -0.064 0.000 2.043 190 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 190 F C 1.798 177.528 175.800 -0.118 0.000 1.121 190 F CA 2.346 60.283 58.000 -0.104 0.000 1.199 190 F CB -0.116 38.774 39.000 -0.183 0.000 0.968 190 F HN 0.314 nan 8.300 nan 0.000 0.478 191 D N 0.586 121.076 120.400 0.149 0.000 2.133 191 D HA -0.241 4.399 4.640 -0.000 0.000 0.192 191 D C 2.434 178.689 176.300 -0.076 0.000 1.001 191 D CA 2.120 56.134 54.000 0.023 0.000 0.844 191 D CB -0.888 39.932 40.800 0.033 0.000 0.944 191 D HN 0.611 nan 8.370 nan 0.000 0.447 192 E N 0.436 120.601 120.200 -0.057 0.000 2.085 192 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 192 E C 2.247 178.775 176.600 -0.121 0.000 0.994 192 E CA 2.175 58.532 56.400 -0.071 0.000 0.801 192 E CB -1.275 28.399 29.700 -0.043 0.000 0.743 192 E HN 0.471 nan 8.360 nan 0.000 0.453 193 S N 0.661 116.259 115.700 -0.170 0.000 2.383 193 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 193 S C 2.179 176.632 174.600 -0.246 0.000 1.026 193 S CA 1.804 59.877 58.200 -0.212 0.000 0.981 193 S CB -0.250 62.809 63.200 -0.236 0.000 0.818 193 S HN 0.441 nan 8.310 nan 0.000 0.472 194 K N 0.408 120.594 120.400 -0.357 0.000 2.044 194 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 194 K C 2.406 178.968 176.600 -0.063 0.000 1.049 194 K CA 1.868 57.976 56.287 -0.298 0.000 0.927 194 K CB -0.295 31.980 32.500 -0.375 0.000 0.713 194 K HN 0.538 nan 8.250 nan 0.000 0.443 195 E N 0.902 121.052 120.200 -0.083 0.000 2.208 195 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 195 E C 1.755 178.321 176.600 -0.056 0.000 0.988 195 E CA 1.122 57.496 56.400 -0.043 0.000 0.828 195 E CB -0.446 29.220 29.700 -0.056 0.000 0.763 195 E HN 0.285 nan 8.360 nan 0.000 0.478 196 I N 0.868 121.371 120.570 -0.113 0.000 2.163 196 I HA -0.104 4.066 4.170 -0.000 0.000 0.240 196 I C 3.021 179.028 176.117 -0.183 0.000 1.081 196 I CA 1.440 62.618 61.300 -0.204 0.000 1.353 196 I CB -1.356 36.442 38.000 -0.336 0.000 1.054 196 I HN 0.372 nan 8.210 nan 0.000 0.407 197 A N 1.660 124.431 122.820 -0.082 0.000 1.865 197 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 197 A C 2.308 179.940 177.584 0.081 0.000 1.191 197 A CA 2.203 54.284 52.037 0.074 0.000 0.623 197 A CB -0.913 18.204 19.000 0.194 0.000 0.826 197 A HN 0.659 nan 8.150 nan 0.000 0.444 198 E N -0.370 119.906 120.200 0.126 0.000 2.274 198 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 198 E C 1.983 178.632 176.600 0.082 0.000 0.996 198 E CA 1.321 57.772 56.400 0.085 0.000 0.840 198 E CB -0.382 29.453 29.700 0.226 0.000 0.772 198 E HN 0.554 nan 8.360 nan 0.000 0.491 199 S N 0.761 116.497 115.700 0.060 0.000 2.428 199 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 199 S C 2.148 176.837 174.600 0.150 0.000 1.014 199 S CA 1.112 59.365 58.200 0.089 0.000 0.957 199 S CB -0.273 62.942 63.200 0.024 0.000 0.784 199 S HN 0.193 nan 8.310 nan 0.000 0.499 200 S N 1.175 116.948 115.700 0.122 0.000 2.345 200 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 200 S C 2.109 176.765 174.600 0.092 0.000 1.031 200 S CA 1.468 59.756 58.200 0.147 0.000 0.996 200 S CB -0.340 63.026 63.200 0.276 0.000 0.882 200 S HN 0.610 nan 8.310 nan 0.000 0.445 201 M N 0.178 119.812 119.600 0.056 0.000 2.065 201 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 201 M C 2.080 178.398 176.300 0.030 0.000 1.069 201 M CA 1.666 56.962 55.300 -0.005 0.000 1.110 201 M CB -0.645 31.896 32.600 -0.099 0.000 1.328 201 M HN 0.316 nan 8.290 nan 0.000 0.405 202 F N 1.980 121.903 119.950 -0.046 0.000 2.065 202 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 202 F C 2.126 177.916 175.800 -0.017 0.000 1.112 202 F CA 1.890 59.873 58.000 -0.028 0.000 1.212 202 F CB -0.504 38.487 39.000 -0.016 0.000 0.975 202 F HN 0.173 nan 8.300 nan 0.000 0.476 203 N N 0.711 119.438 118.700 0.045 0.000 2.120 203 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 203 N C 1.914 177.347 175.510 -0.129 0.000 1.024 203 N CA 1.510 54.525 53.050 -0.057 0.000 0.852 203 N CB -0.809 37.724 38.487 0.078 0.000 1.003 203 N HN 0.401 nan 8.380 nan 0.000 0.424 204 L N 1.075 122.247 121.223 -0.085 0.000 1.994 204 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 204 L C 2.050 178.843 176.870 -0.128 0.000 1.071 204 L CA 1.387 56.176 54.840 -0.085 0.000 0.745 204 L CB -0.508 41.515 42.059 -0.059 0.000 0.892 204 L HN 0.094 nan 8.230 nan 0.000 0.431 205 L N -0.739 120.385 121.223 -0.165 0.000 2.093 205 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 205 L C 2.566 179.291 176.870 -0.242 0.000 1.085 205 L CA 1.410 56.144 54.840 -0.177 0.000 0.755 205 L CB -0.666 41.299 42.059 -0.156 0.000 0.904 205 L HN 0.358 nan 8.230 nan 0.000 0.435 206 E N 0.343 120.290 120.200 -0.423 0.000 2.106 206 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 206 E C 1.770 178.227 176.600 -0.238 0.000 0.984 206 E CA 1.059 57.192 56.400 -0.444 0.000 0.806 206 E CB 0.073 29.256 29.700 -0.861 0.000 0.750 206 E HN 0.200 nan 8.360 nan 0.000 0.458 207 M N 1.200 120.685 119.600 -0.191 0.000 2.608 207 M HA 0.073 4.553 4.480 -0.000 0.000 0.224 207 M C 0.567 176.822 176.300 -0.076 0.000 1.204 207 M CA 0.289 55.526 55.300 -0.106 0.000 0.984 207 M CB -0.491 32.062 32.600 -0.078 0.000 1.691 207 M HN 0.033 nan 8.290 nan 0.000 0.469 208 D N 1.672 122.021 120.400 -0.085 0.000 2.339 208 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 208 D C 1.610 177.891 176.300 -0.032 0.000 1.022 208 D CA 1.461 55.427 54.000 -0.057 0.000 0.884 208 D CB -0.006 40.758 40.800 -0.060 0.000 0.916 208 D HN 0.365 nan 8.370 nan 0.000 0.453 209 I N 0.881 121.433 120.570 -0.030 0.000 2.850 209 I HA -0.159 4.011 4.170 -0.000 0.000 0.266 209 I C 1.842 177.957 176.117 -0.004 0.000 1.257 209 I CA 1.095 62.387 61.300 -0.014 0.000 1.465 209 I CB -0.128 37.863 38.000 -0.014 0.000 1.091 209 I HN 0.109 nan 8.210 nan 0.000 0.467 210 E N -0.611 119.583 120.200 -0.009 0.000 2.072 210 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 210 E C 2.035 178.644 176.600 0.014 0.000 0.982 210 E CA 0.841 57.241 56.400 0.001 0.000 0.803 210 E CB -0.078 29.616 29.700 -0.009 0.000 0.755 210 E HN 0.457 nan 8.360 nan 0.000 0.453 211 Q N 0.361 120.166 119.800 0.008 0.000 2.124 211 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 211 Q C 2.233 178.266 176.000 0.056 0.000 0.977 211 Q CA 0.946 56.764 55.803 0.026 0.000 0.850 211 Q CB -0.240 28.504 28.738 0.009 0.000 0.901 211 Q HN 0.119 nan 8.270 nan 0.000 0.429 212 V N -0.284 119.651 119.914 0.035 0.000 2.343 212 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 212 V C 2.215 178.337 176.094 0.046 0.000 1.051 212 V CA 1.842 64.164 62.300 0.036 0.000 1.036 212 V CB -0.815 31.017 31.823 0.016 0.000 0.654 212 V HN 0.377 nan 8.190 nan 0.000 0.451 213 S N -0.795 114.929 115.700 0.041 0.000 2.382 213 S HA -0.273 4.197 4.470 -0.000 0.000 0.228 213 S C 2.045 176.692 174.600 0.078 0.000 1.027 213 S CA 1.904 60.131 58.200 0.045 0.000 0.991 213 S CB -0.171 63.048 63.200 0.031 0.000 0.823 213 S HN 0.711 nan 8.310 nan 0.000 0.469 214 Q N 0.189 120.058 119.800 0.114 0.000 2.123 214 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 214 Q C 2.237 178.444 176.000 0.345 0.000 0.966 214 Q CA 1.333 57.270 55.803 0.223 0.000 0.845 214 Q CB -0.232 28.608 28.738 0.170 0.000 0.907 214 Q HN 0.494 nan 8.270 nan 0.000 0.439 215 L N -0.046 121.322 121.223 0.241 0.000 2.083 215 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 215 L C 2.543 179.388 176.870 -0.042 0.000 1.083 215 L CA 0.980 55.872 54.840 0.086 0.000 0.752 215 L CB -0.434 41.666 42.059 0.070 0.000 0.899 215 L HN 0.203 nan 8.230 nan 0.000 0.433 216 S N -0.423 115.285 115.700 0.013 0.000 2.399 216 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 216 S C 2.015 176.607 174.600 -0.014 0.000 1.022 216 S CA 1.205 59.402 58.200 -0.005 0.000 0.983 216 S CB -0.016 63.193 63.200 0.015 0.000 0.803 216 S HN 0.455 nan 8.310 nan 0.000 0.480 217 A N 0.799 123.626 122.820 0.011 0.000 2.021 217 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 217 A C 2.024 179.579 177.584 -0.047 0.000 1.163 217 A CA 1.061 53.110 52.037 0.021 0.000 0.676 217 A CB -0.591 18.464 19.000 0.092 0.000 0.818 217 A HN 0.564 nan 8.150 nan 0.000 0.453 218 L N -0.163 120.935 121.223 -0.209 0.000 2.027 218 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 218 L C 2.250 179.006 176.870 -0.190 0.000 1.074 218 L CA 1.903 56.508 54.840 -0.391 0.000 0.745 218 L CB -0.551 40.884 42.059 -1.041 0.000 0.898 218 L HN 0.107 nan 8.230 nan 0.000 0.433 219 V N 0.013 119.839 119.914 -0.148 0.000 2.295 219 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 219 V C 3.161 179.251 176.094 -0.006 0.000 1.049 219 V CA 2.272 64.534 62.300 -0.064 0.000 1.024 219 V CB -1.306 30.482 31.823 -0.058 0.000 0.648 219 V HN 0.709 nan 8.190 nan 0.000 0.447 220 Q N -0.386 119.410 119.800 -0.007 0.000 2.061 220 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 220 Q C 2.282 178.302 176.000 0.034 0.000 0.984 220 Q CA 2.736 58.549 55.803 0.017 0.000 0.846 220 Q CB -1.234 27.512 28.738 0.014 0.000 0.902 220 Q HN 0.753 nan 8.270 nan 0.000 0.421 221 A N 0.334 123.168 122.820 0.023 0.000 1.902 221 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 221 A C 2.265 179.895 177.584 0.078 0.000 1.181 221 A CA 1.799 53.858 52.037 0.035 0.000 0.623 221 A CB -0.433 18.573 19.000 0.010 0.000 0.818 221 A HN 0.736 nan 8.150 nan 0.000 0.443 222 Q N -1.215 118.641 119.800 0.093 0.000 2.050 222 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 222 Q C 2.131 178.313 176.000 0.303 0.000 0.980 222 Q CA 1.540 57.470 55.803 0.212 0.000 0.840 222 Q CB -0.320 28.548 28.738 0.216 0.000 0.898 222 Q HN 0.613 nan 8.270 nan 0.000 0.424 223 L N 1.230 122.568 121.223 0.192 0.000 2.017 223 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 223 L C 2.399 179.344 176.870 0.124 0.000 1.073 223 L CA 2.672 57.606 54.840 0.158 0.000 0.745 223 L CB -0.924 41.183 42.059 0.080 0.000 0.894 223 L HN 0.270 nan 8.230 nan 0.000 0.432 224 E N -0.873 119.386 120.200 0.098 0.000 2.058 224 E HA -0.367 3.983 4.350 -0.000 0.000 0.194 224 E C 2.142 178.789 176.600 0.078 0.000 0.997 224 E CA 1.805 58.249 56.400 0.073 0.000 0.801 224 E CB -1.729 28.009 29.700 0.063 0.000 0.746 224 E HN 0.756 nan 8.360 nan 0.000 0.450 225 Y N 1.039 121.317 120.300 -0.037 0.000 2.128 225 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 225 Y C 2.500 178.326 175.900 -0.124 0.000 1.154 225 Y CA 2.471 60.503 58.100 -0.113 0.000 1.149 225 Y CB -0.361 37.979 38.460 -0.199 0.000 0.976 225 Y HN 0.428 nan 8.280 nan 0.000 0.505 226 H N 0.262 119.191 119.070 -0.236 0.000 2.389 226 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 226 H C 2.121 177.324 175.328 -0.209 0.000 1.081 226 H CA 1.617 57.472 56.048 -0.322 0.000 1.345 226 H CB -0.006 29.693 29.762 -0.105 0.000 1.393 226 H HN 0.420 nan 8.280 nan 0.000 0.520 227 K N 0.749 121.149 120.400 -0.000 0.000 2.057 227 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 227 K C 2.293 178.862 176.600 -0.050 0.000 1.049 227 K CA 1.268 57.546 56.287 -0.015 0.000 0.931 227 K CB 0.006 32.509 32.500 0.006 0.000 0.714 227 K HN 0.365 nan 8.250 nan 0.000 0.440 228 Q N -0.125 119.630 119.800 -0.075 0.000 2.119 228 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 228 Q C 2.137 178.072 176.000 -0.110 0.000 0.972 228 Q CA 1.197 56.957 55.803 -0.072 0.000 0.847 228 Q CB -0.074 28.636 28.738 -0.046 0.000 0.903 228 Q HN 0.327 nan 8.270 nan 0.000 0.433 229 A N 0.461 123.152 122.820 -0.214 0.000 1.877 229 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 229 A C 2.343 179.862 177.584 -0.108 0.000 1.186 229 A CA 1.263 53.171 52.037 -0.215 0.000 0.620 229 A CB -0.810 17.942 19.000 -0.413 0.000 0.822 229 A HN 0.196 nan 8.150 nan 0.000 0.443 230 V N -0.129 119.735 119.914 -0.083 0.000 2.231 230 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 230 V C 3.314 179.387 176.094 -0.034 0.000 1.058 230 V CA 3.044 65.318 62.300 -0.043 0.000 1.022 230 V CB -1.522 30.284 31.823 -0.028 0.000 0.640 230 V HN 0.807 nan 8.190 nan 0.000 0.445 231 Q N -0.799 118.980 119.800 -0.035 0.000 2.119 231 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 231 Q C 2.054 178.041 176.000 -0.021 0.000 0.972 231 Q CA 2.204 57.993 55.803 -0.023 0.000 0.847 231 Q CB -0.834 27.893 28.738 -0.019 0.000 0.903 231 Q HN 0.745 nan 8.270 nan 0.000 0.433 232 I N 0.031 120.584 120.570 -0.029 0.000 2.163 232 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 232 I C 2.475 178.582 176.117 -0.015 0.000 1.085 232 I CA 1.478 62.765 61.300 -0.021 0.000 1.347 232 I CB -0.113 37.871 38.000 -0.027 0.000 1.044 232 I HN 0.330 nan 8.210 nan 0.000 0.408 233 L N -0.372 120.839 121.223 -0.020 0.000 2.217 233 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 233 L C 2.538 179.404 176.870 -0.007 0.000 1.107 233 L CA 1.041 55.875 54.840 -0.011 0.000 0.783 233 L CB -0.410 41.641 42.059 -0.014 0.000 0.919 233 L HN 0.299 nan 8.230 nan 0.000 0.442 234 Q N -0.384 119.411 119.800 -0.009 0.000 2.079 234 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 234 Q C 2.599 178.597 176.000 -0.003 0.000 0.974 234 Q CA 2.236 58.036 55.803 -0.006 0.000 0.840 234 Q CB -0.082 28.651 28.738 -0.008 0.000 0.898 234 Q HN 0.607 nan 8.270 nan 0.000 0.430 235 Q N -0.244 119.553 119.800 -0.004 0.000 2.119 235 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 235 Q C 2.003 178.004 176.000 0.002 0.000 0.972 235 Q CA 1.690 57.492 55.803 -0.002 0.000 0.847 235 Q CB -0.946 27.791 28.738 -0.003 0.000 0.903 235 Q HN 0.344 nan 8.270 nan 0.000 0.433 236 V N 0.119 120.035 119.914 0.003 0.000 2.951 236 V HA -0.130 3.990 4.120 -0.000 0.000 0.255 236 V C 2.284 178.384 176.094 0.010 0.000 1.088 236 V CA 2.240 64.544 62.300 0.007 0.000 1.109 236 V CB -0.421 31.407 31.823 0.009 0.000 0.724 236 V HN 0.698 nan 8.190 nan 0.000 0.471 237 T N -0.101 114.457 114.554 0.007 0.000 2.746 237 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 237 T C 1.859 176.563 174.700 0.007 0.000 1.039 237 T CA 1.830 63.935 62.100 0.007 0.000 1.142 237 T CB -0.115 68.755 68.868 0.004 0.000 0.866 237 T HN 0.354 nan 8.240 nan 0.000 0.444 238 V N 1.490 121.407 119.914 0.005 0.000 2.358 238 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 238 V C 3.150 179.248 176.094 0.008 0.000 1.047 238 V CA 2.271 64.574 62.300 0.005 0.000 1.035 238 V CB -0.973 30.851 31.823 0.003 0.000 0.658 238 V HN 0.530 nan 8.190 nan 0.000 0.452 239 R N -0.132 120.373 120.500 0.009 0.000 2.096 239 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 239 R C 2.069 178.379 176.300 0.016 0.000 1.127 239 R CA 1.941 58.048 56.100 0.012 0.000 0.968 239 R CB -1.183 29.124 30.300 0.012 0.000 0.861 239 R HN 0.602 nan 8.270 nan 0.000 0.440 240 L N 0.032 121.266 121.223 0.018 0.000 2.240 240 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 240 L C 3.261 180.141 176.870 0.017 0.000 1.106 240 L CA 1.242 56.095 54.840 0.022 0.000 0.793 240 L CB -0.344 41.730 42.059 0.026 0.000 0.927 240 L HN 0.631 nan 8.230 nan 0.000 0.446 241 E N 0.683 120.890 120.200 0.012 0.000 2.107 241 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 241 E C 2.164 178.769 176.600 0.009 0.000 0.982 241 E CA 1.283 57.688 56.400 0.009 0.000 0.809 241 E CB -0.876 28.827 29.700 0.006 0.000 0.756 241 E HN 0.614 nan 8.360 nan 0.000 0.459 242 E N 0.684 120.889 120.200 0.009 0.000 2.110 242 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 242 E C 2.100 178.707 176.600 0.011 0.000 0.988 242 E CA 1.418 57.824 56.400 0.009 0.000 0.804 242 E CB -0.560 29.145 29.700 0.008 0.000 0.745 242 E HN 0.566 nan 8.360 nan 0.000 0.458 243 R N -0.682 119.827 120.500 0.015 0.000 2.066 243 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 243 R C 2.494 178.804 176.300 0.017 0.000 1.131 243 R CA 1.446 57.557 56.100 0.019 0.000 0.955 243 R CB -0.350 29.966 30.300 0.027 0.000 0.851 243 R HN 0.488 nan 8.270 nan 0.000 0.432 244 I N -0.022 120.556 120.570 0.014 0.000 2.546 244 I HA -0.202 3.968 4.170 -0.000 0.000 0.255 244 I C 2.618 178.739 176.117 0.006 0.000 1.163 244 I CA 0.769 62.075 61.300 0.009 0.000 1.457 244 I CB -0.196 37.808 38.000 0.007 0.000 1.092 244 I HN 0.198 nan 8.210 nan 0.000 0.434 245 R N 0.598 121.102 120.500 0.007 0.000 2.090 245 R HA -0.176 4.164 4.340 -0.000 0.000 0.228 245 R C 2.273 178.576 176.300 0.005 0.000 1.110 245 R CA 1.398 57.501 56.100 0.005 0.000 0.973 245 R CB 0.015 30.318 30.300 0.005 0.000 0.869 245 R HN 0.297 nan 8.270 nan 0.000 0.440 246 Q N 0.392 120.196 119.800 0.007 0.000 2.002 246 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 246 Q C 0.879 176.883 176.000 0.006 0.000 0.988 246 Q CA 1.777 57.584 55.803 0.007 0.000 0.843 246 Q CB -0.333 28.411 28.738 0.009 0.000 0.908 246 Q HN 0.368 nan 8.270 nan 0.000 0.420 247 A N 0.000 122.824 122.820 0.007 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.040 52.037 0.005 0.000 0.836 247 A CB 0.000 19.003 19.000 0.005 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486