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 2bsl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.680 32.600 0.134 0.000 1.302 2 L N 1.489 122.783 121.223 0.119 0.000 2.667 2 L HA 0.245 4.598 4.340 0.022 0.000 0.232 2 L C 0.028 176.941 176.870 0.072 0.000 1.138 2 L CA -0.315 54.587 54.840 0.103 0.000 0.921 2 L CB -0.894 41.241 42.059 0.127 0.000 1.180 2 L HN 0.390 nan 8.230 nan 0.000 0.487 3 N N 0.295 119.042 118.700 0.077 0.000 2.292 3 N HA 0.033 4.786 4.740 0.022 0.000 0.258 3 N C -0.372 175.179 175.510 0.068 0.000 1.261 3 N CA 0.436 53.532 53.050 0.076 0.000 0.845 3 N CB 0.312 38.836 38.487 0.063 0.000 1.064 3 N HN -0.090 nan 8.380 nan 0.000 0.471 4 T N 1.111 115.730 114.554 0.108 0.000 2.933 4 T HA 0.403 4.766 4.350 0.022 0.000 0.305 4 T C -0.846 173.983 174.700 0.214 0.000 1.092 4 T CA -0.703 61.471 62.100 0.123 0.000 1.008 4 T CB 1.639 70.561 68.868 0.090 0.000 1.102 4 T HN 0.521 nan 8.240 nan 0.000 0.469 5 T N 3.091 117.756 114.554 0.185 0.000 2.770 5 T HA 0.690 5.053 4.350 0.022 0.000 0.283 5 T C -1.352 173.543 174.700 0.324 0.000 0.988 5 T CA -0.435 61.789 62.100 0.206 0.000 0.957 5 T CB 0.214 69.131 68.868 0.081 0.000 0.930 5 T HN 0.472 nan 8.240 nan 0.000 0.443 6 F N 2.292 122.404 119.950 0.269 0.000 2.596 6 F HA 0.528 5.063 4.527 0.014 0.000 0.311 6 F C 0.069 176.033 175.800 0.273 0.000 1.116 6 F CA -0.549 57.590 58.000 0.232 0.000 0.957 6 F CB 1.195 40.279 39.000 0.140 0.000 1.250 6 F HN 0.792 nan 8.300 nan 0.000 0.444 7 A N 4.609 127.098 122.820 -0.550 0.000 2.596 7 A HA -0.277 4.056 4.320 0.022 0.000 0.300 7 A C 0.862 178.393 177.584 -0.088 0.000 1.495 7 A CA 1.264 53.110 52.037 -0.318 0.000 0.769 7 A CB -2.189 16.653 19.000 -0.263 0.000 1.047 7 A HN 1.340 nan 8.150 nan 0.000 0.436 8 N N -3.861 114.804 118.700 -0.060 0.000 2.713 8 N HA -0.256 4.497 4.740 0.022 0.000 0.251 8 N C 0.260 175.745 175.510 -0.041 0.000 1.117 8 N CA 1.849 54.874 53.050 -0.041 0.000 0.770 8 N CB -1.647 36.806 38.487 -0.057 0.000 1.137 8 N HN 2.022 nan 8.380 nan 0.000 0.566 9 A N 0.017 122.833 122.820 -0.006 0.000 2.346 9 A HA 0.711 5.044 4.320 0.022 0.000 0.313 9 A C 0.009 177.480 177.584 -0.188 0.000 1.140 9 A CA -0.524 51.427 52.037 -0.144 0.000 0.826 9 A CB 1.733 20.589 19.000 -0.240 0.000 1.332 9 A HN 0.049 nan 8.150 nan 0.000 0.457 10 K N 0.521 120.670 120.400 -0.417 0.000 2.323 10 K HA 0.576 4.909 4.320 0.022 0.000 0.259 10 K C -1.874 174.412 176.600 -0.522 0.000 0.947 10 K CA 0.045 56.172 56.287 -0.266 0.000 0.819 10 K CB 1.458 33.871 32.500 -0.145 0.000 1.109 10 K HN 0.546 nan 8.250 nan 0.000 0.429 11 F N -0.143 119.843 119.950 0.060 0.000 2.546 11 F HA 0.311 4.861 4.527 0.038 0.000 0.320 11 F C 1.207 177.030 175.800 0.040 0.000 1.076 11 F CA -0.859 57.175 58.000 0.056 0.000 0.928 11 F CB 1.632 40.669 39.000 0.061 0.000 1.189 11 F HN 0.610 nan 8.300 nan 0.000 0.465 12 A N 2.076 125.016 122.820 0.199 0.000 2.019 12 A HA -0.040 4.292 4.320 0.022 0.000 0.219 12 A C 0.297 177.964 177.584 0.140 0.000 1.164 12 A CA 1.920 54.040 52.037 0.138 0.000 0.644 12 A CB -0.991 18.079 19.000 0.117 0.000 0.805 12 A HN 0.896 nan 8.150 nan 0.000 0.449 13 N N -4.057 114.734 118.700 0.151 0.000 2.859 13 N HA 0.332 5.085 4.740 0.022 0.000 0.250 13 N C -2.864 172.614 175.510 -0.053 0.000 1.341 13 N CA -1.041 52.055 53.050 0.077 0.000 0.881 13 N CB 0.913 39.504 38.487 0.173 0.000 1.516 13 N HN -0.193 nan 8.380 nan 0.000 0.503 14 P HA 0.145 nan 4.420 nan 0.000 0.240 14 P C -0.536 176.482 177.300 -0.470 0.000 1.190 14 P CA 0.339 63.181 63.100 -0.431 0.000 0.781 14 P CB 0.003 31.410 31.700 -0.487 0.000 0.931 15 F N 1.368 121.299 119.950 -0.032 0.000 2.538 15 F HA 0.213 4.749 4.527 0.014 0.000 0.371 15 F C 1.346 177.104 175.800 -0.070 0.000 1.087 15 F CA 0.612 58.636 58.000 0.040 0.000 1.250 15 F CB -0.186 38.971 39.000 0.261 0.000 1.110 15 F HN -0.174 nan 8.300 nan 0.000 0.570 16 M N 2.684 122.414 119.600 0.217 0.000 2.618 16 M HA 0.309 4.802 4.480 0.022 0.000 0.281 16 M C -0.580 175.915 176.300 0.325 0.000 1.267 16 M CA -1.263 54.059 55.300 0.037 0.000 0.845 16 M CB 2.154 34.618 32.600 -0.227 0.000 1.732 16 M HN 0.549 nan 8.290 nan 0.000 0.461 17 N N 1.113 119.981 118.700 0.281 0.000 2.444 17 N HA 0.403 5.156 4.740 0.022 0.000 0.255 17 N C -0.990 174.582 175.510 0.103 0.000 1.255 17 N CA -0.240 52.986 53.050 0.294 0.000 0.933 17 N CB 0.865 39.503 38.487 0.250 0.000 1.143 17 N HN 0.720 nan 8.380 nan 0.000 0.453 18 A N 0.775 123.642 122.820 0.079 0.000 2.310 18 A HA 0.329 4.662 4.320 0.022 0.000 0.299 18 A C 0.480 178.074 177.584 0.018 0.000 1.147 18 A CA -0.673 51.377 52.037 0.022 0.000 0.818 18 A CB 0.260 19.275 19.000 0.025 0.000 1.096 18 A HN 0.799 nan 8.150 nan 0.000 0.495 19 S N 0.777 116.476 115.700 -0.002 0.000 2.563 19 S HA 0.418 4.901 4.470 0.022 0.000 0.284 19 S C 1.495 176.081 174.600 -0.022 0.000 1.331 19 S CA 1.196 59.387 58.200 -0.015 0.000 1.047 19 S CB 0.122 63.312 63.200 -0.017 0.000 0.859 19 S HN 2.460 nan 8.310 nan 0.000 0.514 20 G N 2.316 111.091 108.800 -0.042 0.000 2.268 20 G HA2 -0.219 3.754 3.960 0.022 0.000 0.240 20 G HA3 -0.219 3.754 3.960 0.022 0.000 0.240 20 G C -0.026 174.835 174.900 -0.066 0.000 1.010 20 G CA 0.110 45.178 45.100 -0.053 0.000 0.618 20 G HN 1.197 nan 8.290 nan 0.000 0.516 21 V N 0.531 120.428 119.914 -0.029 0.000 2.398 21 V HA 0.601 4.733 4.120 0.022 0.000 0.286 21 V C 0.970 177.137 176.094 0.121 0.000 1.026 21 V CA 0.246 62.536 62.300 -0.017 0.000 0.868 21 V CB 1.184 33.004 31.823 -0.006 0.000 0.982 21 V HN 0.553 nan 8.190 nan 0.000 0.443 22 H N 2.838 121.902 119.070 -0.010 0.000 2.690 22 H HA -0.240 4.331 4.556 0.026 0.000 0.309 22 H C 0.696 176.041 175.328 0.030 0.000 1.138 22 H CA 0.596 56.659 56.048 0.026 0.000 1.142 22 H CB -0.301 29.496 29.762 0.057 0.000 1.410 22 H HN 1.002 nan 8.280 nan 0.000 0.409 23 C N -1.754 117.606 119.300 0.099 0.000 3.543 23 C HA 0.313 4.786 4.460 0.022 0.000 0.281 23 C C 1.532 176.562 174.990 0.067 0.000 2.362 23 C CA -0.152 58.895 59.018 0.050 0.000 1.649 23 C CB -0.843 26.923 27.740 0.043 0.000 3.429 23 C HN 0.512 nan 8.230 nan 0.000 0.407 24 M N 3.424 123.081 119.600 0.095 0.000 2.216 24 M HA 0.183 4.676 4.480 0.022 0.000 0.264 24 M C 1.091 177.526 176.300 0.225 0.000 1.080 24 M CA 2.318 57.702 55.300 0.139 0.000 1.153 24 M CB -0.159 32.484 32.600 0.071 0.000 1.356 24 M HN 0.580 nan 8.290 nan 0.000 0.432 25 T N -2.208 112.420 114.554 0.124 0.000 2.952 25 T HA 0.422 4.785 4.350 0.022 0.000 0.286 25 T C 1.241 175.954 174.700 0.020 0.000 1.024 25 T CA -0.710 61.453 62.100 0.106 0.000 1.029 25 T CB 0.822 69.719 68.868 0.049 0.000 1.094 25 T HN 0.278 nan 8.240 nan 0.000 0.515 26 I N 0.567 121.119 120.570 -0.029 0.000 2.185 26 I HA -0.213 3.970 4.170 0.022 0.000 0.246 26 I C 2.828 178.831 176.117 -0.190 0.000 1.088 26 I CA 2.056 63.156 61.300 -0.333 0.000 1.347 26 I CB -0.286 37.545 38.000 -0.282 0.000 1.041 26 I HN 0.930 nan 8.210 nan 0.000 0.415 27 E N 0.807 120.966 120.200 -0.069 0.000 2.110 27 E HA -0.264 4.099 4.350 0.022 0.000 0.193 27 E C 1.674 178.226 176.600 -0.079 0.000 0.988 27 E CA 1.538 57.910 56.400 -0.047 0.000 0.804 27 E CB 0.047 29.744 29.700 -0.003 0.000 0.745 27 E HN 0.417 nan 8.360 nan 0.000 0.458 28 D N 0.673 121.029 120.400 -0.073 0.000 2.104 28 D HA -0.176 4.477 4.640 0.022 0.000 0.194 28 D C 2.120 178.251 176.300 -0.282 0.000 0.994 28 D CA 1.017 54.917 54.000 -0.167 0.000 0.830 28 D CB -0.237 40.545 40.800 -0.030 0.000 0.959 28 D HN 0.292 nan 8.370 nan 0.000 0.452 29 L N 0.810 121.913 121.223 -0.200 0.000 2.093 29 L HA -0.127 4.226 4.340 0.022 0.000 0.208 29 L C 2.319 179.026 176.870 -0.271 0.000 1.085 29 L CA 0.897 55.619 54.840 -0.197 0.000 0.755 29 L CB -0.243 41.722 42.059 -0.158 0.000 0.904 29 L HN -0.075 nan 8.230 nan 0.000 0.435 30 E N 0.239 120.338 120.200 -0.168 0.000 2.208 30 E HA -0.165 4.198 4.350 0.022 0.000 0.193 30 E C 1.975 178.476 176.600 -0.165 0.000 0.988 30 E CA 0.808 57.147 56.400 -0.102 0.000 0.828 30 E CB 0.027 29.714 29.700 -0.022 0.000 0.763 30 E HN 0.550 nan 8.360 nan 0.000 0.478 31 E N 0.286 120.366 120.200 -0.201 0.000 2.208 31 E HA -0.039 4.324 4.350 0.022 0.000 0.193 31 E C 2.115 178.577 176.600 -0.229 0.000 0.988 31 E CA 0.272 56.564 56.400 -0.180 0.000 0.828 31 E CB 0.073 29.671 29.700 -0.170 0.000 0.763 31 E HN 0.198 nan 8.360 nan 0.000 0.478 32 L N 0.677 121.679 121.223 -0.370 0.000 2.109 32 L HA -0.126 4.227 4.340 0.022 0.000 0.207 32 L C 2.522 179.088 176.870 -0.506 0.000 1.086 32 L CA 0.933 55.516 54.840 -0.428 0.000 0.760 32 L CB -0.248 41.496 42.059 -0.525 0.000 0.910 32 L HN 0.022 nan 8.230 nan 0.000 0.437 33 K N 0.630 120.675 120.400 -0.593 0.000 2.009 33 K HA -0.185 4.148 4.320 0.022 0.000 0.210 33 K C 2.130 178.644 176.600 -0.143 0.000 1.049 33 K CA 1.551 57.642 56.287 -0.326 0.000 0.929 33 K CB -0.146 32.254 32.500 -0.166 0.000 0.714 33 K HN 0.246 nan 8.250 nan 0.000 0.440 34 A N 0.839 123.587 122.820 -0.121 0.000 2.019 34 A HA -0.080 4.253 4.320 0.022 0.000 0.219 34 A C 1.277 178.837 177.584 -0.040 0.000 1.164 34 A CA 1.294 53.298 52.037 -0.056 0.000 0.644 34 A CB -0.702 18.274 19.000 -0.039 0.000 0.805 34 A HN 0.548 nan 8.150 nan 0.000 0.449 35 S N -1.021 114.641 115.700 -0.065 0.000 2.606 35 S HA 0.127 4.610 4.470 0.022 0.000 0.257 35 S C 0.678 175.257 174.600 -0.036 0.000 1.327 35 S CA -0.166 58.025 58.200 -0.015 0.000 0.984 35 S CB 0.336 63.548 63.200 0.021 0.000 0.941 35 S HN 0.384 nan 8.310 nan 0.000 0.576 36 Q N 0.144 119.958 119.800 0.023 0.000 2.482 36 Q HA 0.229 4.581 4.340 0.022 0.000 0.209 36 Q C 0.903 176.866 176.000 -0.062 0.000 0.961 36 Q CA 0.528 56.351 55.803 0.033 0.000 0.945 36 Q CB -1.009 27.797 28.738 0.113 0.000 1.012 36 Q HN 0.817 nan 8.270 nan 0.000 0.515 37 A N 0.461 123.032 122.820 -0.415 0.000 2.587 37 A HA 0.207 4.540 4.320 0.022 0.000 0.235 37 A C 1.495 178.977 177.584 -0.170 0.000 1.044 37 A CA 0.758 52.377 52.037 -0.696 0.000 0.754 37 A CB 0.140 18.406 19.000 -1.223 0.000 0.968 37 A HN 0.364 nan 8.150 nan 0.000 0.509 38 G N 1.177 109.964 108.800 -0.021 0.000 2.484 38 G HA2 0.395 4.368 3.960 0.022 0.000 0.218 38 G HA3 0.395 4.368 3.960 0.022 0.000 0.218 38 G C 0.586 175.601 174.900 0.193 0.000 1.130 38 G CA 1.401 46.568 45.100 0.111 0.000 0.784 38 G HN 1.723 nan 8.290 nan 0.000 0.543 39 A N -1.423 121.438 122.820 0.069 0.000 2.557 39 A HA 0.776 5.108 4.320 0.022 0.000 0.292 39 A C -1.502 176.174 177.584 0.154 0.000 1.139 39 A CA -0.624 51.521 52.037 0.179 0.000 0.665 39 A CB 0.916 19.950 19.000 0.057 0.000 1.285 39 A HN 0.983 nan 8.150 nan 0.000 0.433 40 Y N -2.143 118.177 120.300 0.033 0.000 2.641 40 Y HA 0.805 5.351 4.550 -0.006 0.000 0.333 40 Y C -1.368 174.592 175.900 0.101 0.000 1.174 40 Y CA -1.206 56.887 58.100 -0.012 0.000 1.057 40 Y CB 0.883 39.339 38.460 -0.007 0.000 1.322 40 Y HN 0.944 nan 8.280 nan 0.000 0.457 41 I N 2.418 123.064 120.570 0.127 0.000 2.730 41 I HA 0.607 4.790 4.170 0.022 0.000 0.298 41 I C -0.312 175.847 176.117 0.071 0.000 1.089 41 I CA -0.764 60.585 61.300 0.081 0.000 1.041 41 I CB 2.475 40.476 38.000 0.002 0.000 1.235 41 I HN 1.027 nan 8.210 nan 0.000 0.423 42 T N 2.376 116.910 114.554 -0.032 0.000 2.868 42 T HA 0.273 4.636 4.350 0.022 0.000 0.292 42 T C 0.012 174.542 174.700 -0.282 0.000 1.028 42 T CA -0.625 61.349 62.100 -0.209 0.000 1.059 42 T CB 0.972 69.524 68.868 -0.526 0.000 0.991 42 T HN 0.578 nan 8.240 nan 0.000 0.531 43 K N 2.004 122.178 120.400 -0.376 0.000 2.511 43 K HA 0.073 4.406 4.320 0.022 0.000 0.280 43 K C 0.094 176.441 176.600 -0.423 0.000 1.008 43 K CA 0.364 56.444 56.287 -0.345 0.000 1.050 43 K CB -0.444 31.877 32.500 -0.298 0.000 0.889 43 K HN 0.658 nan 8.250 nan 0.000 0.484 44 S N 2.899 118.478 115.700 -0.202 0.000 2.593 44 S HA 0.014 4.497 4.470 0.022 0.000 0.300 44 S C -0.239 174.290 174.600 -0.118 0.000 1.267 44 S CA 0.181 58.311 58.200 -0.118 0.000 1.065 44 S CB -0.102 63.073 63.200 -0.042 0.000 0.807 44 S HN 0.727 nan 8.310 nan 0.000 0.499 45 S N 1.875 117.565 115.700 -0.017 0.000 2.607 45 S HA 0.843 5.326 4.470 0.022 0.000 0.303 45 S C -0.222 174.480 174.600 0.170 0.000 1.086 45 S CA -0.924 57.344 58.200 0.113 0.000 0.995 45 S CB 1.742 65.103 63.200 0.268 0.000 1.084 45 S HN 0.736 nan 8.310 nan 0.000 0.507 46 T N -0.919 113.740 114.554 0.175 0.000 2.926 46 T HA 0.525 4.888 4.350 0.022 0.000 0.289 46 T C 1.061 175.864 174.700 0.172 0.000 1.054 46 T CA -1.080 61.097 62.100 0.129 0.000 1.015 46 T CB 0.728 69.641 68.868 0.075 0.000 1.167 46 T HN 0.473 nan 8.240 nan 0.000 0.526 47 L N 0.070 121.349 121.223 0.094 0.000 2.042 47 L HA -0.010 4.343 4.340 0.022 0.000 0.210 47 L C 1.000 177.943 176.870 0.122 0.000 1.076 47 L CA 1.617 56.508 54.840 0.085 0.000 0.749 47 L CB -0.271 41.787 42.059 -0.003 0.000 0.893 47 L HN 0.777 nan 8.230 nan 0.000 0.432 48 E N -0.086 120.166 120.200 0.086 0.000 2.222 48 E HA 0.262 4.624 4.350 0.022 0.000 0.272 48 E C -0.417 176.228 176.600 0.074 0.000 0.982 48 E CA -0.872 55.573 56.400 0.074 0.000 0.842 48 E CB 0.996 30.721 29.700 0.043 0.000 1.144 48 E HN 0.032 nan 8.360 nan 0.000 0.397 49 K N 1.508 121.940 120.400 0.052 0.000 2.414 49 K HA 0.140 4.473 4.320 0.022 0.000 0.272 49 K C -0.500 176.112 176.600 0.021 0.000 0.993 49 K CA 0.162 56.465 56.287 0.027 0.000 0.964 49 K CB 0.738 33.227 32.500 -0.019 0.000 0.925 49 K HN 0.407 nan 8.250 nan 0.000 0.487 50 R N 1.971 122.481 120.500 0.017 0.000 2.574 50 R HA 0.081 4.434 4.340 0.022 0.000 0.288 50 R C -0.026 176.276 176.300 0.004 0.000 1.004 50 R CA -0.715 55.394 56.100 0.014 0.000 0.895 50 R CB 1.616 31.929 30.300 0.023 0.000 1.191 50 R HN 0.930 nan 8.270 nan 0.000 0.444 51 E N 1.747 121.948 120.200 0.002 0.000 2.208 51 E HA -0.030 4.333 4.350 0.022 0.000 0.193 51 E C 0.642 177.246 176.600 0.006 0.000 0.988 51 E CA 1.038 57.438 56.400 -0.000 0.000 0.828 51 E CB 0.204 29.904 29.700 0.000 0.000 0.763 51 E HN 0.862 nan 8.360 nan 0.000 0.478 52 G N 0.476 109.281 108.800 0.010 0.000 2.660 52 G HA2 -0.229 3.744 3.960 0.022 0.000 0.215 52 G HA3 -0.229 3.744 3.960 0.022 0.000 0.215 52 G C -0.605 174.304 174.900 0.016 0.000 1.345 52 G CA -0.247 44.861 45.100 0.014 0.000 0.877 52 G HN 0.252 nan 8.290 nan 0.000 0.549 53 N N 1.634 120.346 118.700 0.021 0.000 2.467 53 N HA 0.541 5.294 4.740 0.022 0.000 0.262 53 N C -2.184 173.342 175.510 0.026 0.000 1.234 53 N CA -0.826 52.239 53.050 0.024 0.000 0.952 53 N CB 0.320 38.825 38.487 0.030 0.000 1.158 53 N HN 0.389 nan 8.380 nan 0.000 0.463 54 P HA 0.106 nan 4.420 nan 0.000 0.269 54 P C -0.318 177.003 177.300 0.035 0.000 1.215 54 P CA -0.151 62.965 63.100 0.027 0.000 0.780 54 P CB 0.533 32.248 31.700 0.025 0.000 0.898 55 L N 4.006 125.250 121.223 0.034 0.000 2.399 55 L HA 0.486 4.839 4.340 0.022 0.000 0.265 55 L C -1.822 175.071 176.870 0.039 0.000 1.089 55 L CA -1.587 53.279 54.840 0.042 0.000 0.802 55 L CB -0.206 41.877 42.059 0.040 0.000 1.180 55 L HN 0.350 nan 8.230 nan 0.000 0.454 56 P HA 0.250 nan 4.420 nan 0.000 0.279 56 P C -0.643 176.694 177.300 0.062 0.000 1.239 56 P CA -0.438 62.696 63.100 0.057 0.000 0.789 56 P CB 0.683 32.415 31.700 0.052 0.000 0.933 57 R N 1.230 121.782 120.500 0.086 0.000 2.541 57 R HA 0.236 4.588 4.340 0.022 0.000 0.332 57 R C -0.918 175.465 176.300 0.138 0.000 0.951 57 R CA -0.382 55.771 56.100 0.089 0.000 1.136 57 R CB 0.282 30.630 30.300 0.079 0.000 1.449 57 R HN 0.424 nan 8.270 nan 0.000 0.531 58 Y N 0.494 120.812 120.300 0.030 0.000 2.433 58 Y HA 0.547 5.110 4.550 0.023 0.000 0.337 58 Y C -1.736 174.184 175.900 0.034 0.000 1.026 58 Y CA -0.903 57.220 58.100 0.039 0.000 1.037 58 Y CB 2.270 40.777 38.460 0.078 0.000 1.245 58 Y HN -0.143 nan 8.280 nan 0.000 0.443 59 V N 5.304 124.834 119.914 -0.639 0.000 2.733 59 V HA 0.274 4.407 4.120 0.022 0.000 0.306 59 V C -1.117 174.648 176.094 -0.549 0.000 1.084 59 V CA -1.085 60.986 62.300 -0.381 0.000 0.905 59 V CB 1.999 33.683 31.823 -0.231 0.000 1.010 59 V HN 0.731 nan 8.190 nan 0.000 0.424 60 D N 4.344 124.613 120.400 -0.218 0.000 2.390 60 D HA 0.490 5.143 4.640 0.022 0.000 0.249 60 D C -0.417 175.749 176.300 -0.222 0.000 1.144 60 D CA 0.388 54.311 54.000 -0.128 0.000 0.880 60 D CB 1.421 42.221 40.800 -0.001 0.000 1.182 60 D HN 0.296 nan 8.370 nan 0.000 0.451 61 L N 1.240 122.327 121.223 -0.227 0.000 2.341 61 L HA 0.258 4.611 4.340 0.022 0.000 0.267 61 L C 1.754 178.531 176.870 -0.155 0.000 1.009 61 L CA -0.827 53.843 54.840 -0.284 0.000 0.819 61 L CB 2.059 43.906 42.059 -0.352 0.000 1.323 61 L HN 0.368 nan 8.230 nan 0.000 0.425 62 E N 1.741 121.869 120.200 -0.122 0.000 2.136 62 E HA -0.211 4.152 4.350 0.022 0.000 0.202 62 E C 1.003 177.511 176.600 -0.153 0.000 1.019 62 E CA 1.821 58.164 56.400 -0.094 0.000 0.819 62 E CB 0.060 29.732 29.700 -0.046 0.000 0.739 62 E HN 0.607 nan 8.360 nan 0.000 0.458 63 L N -1.105 119.956 121.223 -0.269 0.000 2.857 63 L HA 0.440 4.792 4.340 0.022 0.000 0.249 63 L C 0.888 177.478 176.870 -0.467 0.000 1.172 63 L CA -0.011 54.531 54.840 -0.497 0.000 0.980 63 L CB 1.015 42.525 42.059 -0.915 0.000 1.299 63 L HN 0.329 nan 8.230 nan 0.000 0.535 64 G N -0.040 108.668 108.800 -0.153 0.000 2.520 64 G HA2 0.157 4.130 3.960 0.022 0.000 0.067 64 G HA3 0.157 4.130 3.960 0.022 0.000 0.067 64 G C -1.002 173.913 174.900 0.026 0.000 0.977 64 G CA 0.337 45.450 45.100 0.023 0.000 1.152 64 G HN 0.184 nan 8.290 nan 0.000 0.479 65 S N -1.082 114.648 115.700 0.050 0.000 2.588 65 S HA 0.779 5.262 4.470 0.022 0.000 0.269 65 S C -1.378 173.122 174.600 -0.166 0.000 1.157 65 S CA -0.242 57.873 58.200 -0.142 0.000 0.824 65 S CB 2.019 65.145 63.200 -0.122 0.000 1.126 65 S HN 1.646 nan 8.310 nan 0.000 0.464 66 I N 1.733 122.104 120.570 -0.332 0.000 2.686 66 I HA 0.733 4.916 4.170 0.022 0.000 0.295 66 I C -1.967 173.986 176.117 -0.273 0.000 1.114 66 I CA -0.599 60.566 61.300 -0.225 0.000 1.038 66 I CB 1.979 39.878 38.000 -0.168 0.000 1.238 66 I HN 1.107 nan 8.210 nan 0.000 0.420 67 N N 3.126 121.761 118.700 -0.108 0.000 2.405 67 N HA 0.376 5.129 4.740 0.022 0.000 0.274 67 N C -1.831 173.696 175.510 0.029 0.000 1.170 67 N CA -0.657 52.381 53.050 -0.019 0.000 0.848 67 N CB 2.178 40.732 38.487 0.112 0.000 1.629 67 N HN 0.260 nan 8.380 nan 0.000 0.481 68 S N 2.198 117.928 115.700 0.050 0.000 2.112 68 S HA 0.246 4.729 4.470 0.022 0.000 0.151 68 S C 0.610 175.242 174.600 0.053 0.000 1.723 68 S CA -0.676 57.555 58.200 0.052 0.000 1.263 68 S CB -0.225 63.009 63.200 0.056 0.000 1.194 68 S HN 0.604 nan 8.310 nan 0.000 0.419 69 M N 1.453 121.085 119.600 0.054 0.000 2.117 69 M HA 0.118 4.611 4.480 0.022 0.000 0.262 69 M C 1.847 178.166 176.300 0.031 0.000 1.065 69 M CA 1.739 57.067 55.300 0.046 0.000 1.114 69 M CB -1.609 31.010 32.600 0.032 0.000 1.361 69 M HN 0.888 nan 8.290 nan 0.000 0.408 70 G N 0.519 109.334 108.800 0.024 0.000 2.142 70 G HA2 -0.219 3.754 3.960 0.022 0.000 0.225 70 G HA3 -0.219 3.754 3.960 0.022 0.000 0.225 70 G C 0.317 175.225 174.900 0.013 0.000 1.015 70 G CA 0.119 45.229 45.100 0.018 0.000 0.716 70 G HN 0.493 nan 8.290 nan 0.000 0.508 71 L N -1.461 119.768 121.223 0.009 0.000 3.601 71 L HA -0.116 4.237 4.340 0.022 0.000 0.469 71 L C -1.305 175.572 176.870 0.013 0.000 1.294 71 L CA 0.480 55.324 54.840 0.007 0.000 0.829 71 L CB -0.758 41.307 42.059 0.009 0.000 1.628 71 L HN 0.406 nan 8.230 nan 0.000 0.868 72 P HA 0.155 nan 4.420 nan 0.000 0.271 72 P C -0.722 176.593 177.300 0.024 0.000 1.216 72 P CA 0.239 63.346 63.100 0.013 0.000 0.771 72 P CB 1.026 32.730 31.700 0.006 0.000 0.864 73 N N 1.051 119.776 118.700 0.042 0.000 3.046 73 N HA 0.228 4.981 4.740 0.022 0.000 0.243 73 N C -0.401 175.147 175.510 0.064 0.000 1.452 73 N CA -0.936 52.178 53.050 0.107 0.000 0.882 73 N CB 0.322 38.900 38.487 0.152 0.000 1.425 73 N HN 0.070 nan 8.380 nan 0.000 0.517 74 L N 0.126 121.375 121.223 0.044 0.000 2.628 74 L HA 0.474 4.827 4.340 0.022 0.000 0.229 74 L C 0.682 177.442 176.870 -0.183 0.000 1.137 74 L CA 0.419 55.074 54.840 -0.309 0.000 0.909 74 L CB -0.776 40.683 42.059 -0.999 0.000 1.137 74 L HN 0.988 nan 8.230 nan 0.000 0.470 75 G N -0.754 108.108 108.800 0.104 0.000 2.650 75 G HA2 -0.279 3.694 3.960 0.022 0.000 0.686 75 G HA3 -0.279 3.694 3.960 0.022 0.000 0.686 75 G C -0.163 174.941 174.900 0.341 0.000 1.205 75 G CA -0.232 44.981 45.100 0.188 0.000 0.781 75 G HN 0.018 nan 8.290 nan 0.000 0.648 76 F N 1.023 121.124 119.950 0.252 0.000 2.069 76 F HA -0.080 4.461 4.527 0.024 0.000 0.298 76 F C 2.238 178.227 175.800 0.315 0.000 1.113 76 F CA 2.617 60.819 58.000 0.338 0.000 1.214 76 F CB -0.000 39.141 39.000 0.236 0.000 0.978 76 F HN 0.501 nan 8.300 nan 0.000 0.474 77 D N -0.644 119.877 120.400 0.202 0.000 2.158 77 D HA -0.276 4.376 4.640 0.022 0.000 0.197 77 D C 1.995 178.292 176.300 -0.004 0.000 0.995 77 D CA 1.788 55.822 54.000 0.058 0.000 0.846 77 D CB -0.797 40.099 40.800 0.160 0.000 0.941 77 D HN 0.529 nan 8.370 nan 0.000 0.456 78 Y N 0.169 120.387 120.300 -0.136 0.000 2.181 78 Y HA -0.305 4.260 4.550 0.024 0.000 0.288 78 Y C 2.028 177.726 175.900 -0.336 0.000 1.146 78 Y CA 1.528 59.473 58.100 -0.258 0.000 1.164 78 Y CB -0.317 37.912 38.460 -0.385 0.000 0.982 78 Y HN -0.062 nan 8.280 nan 0.000 0.515 79 Y N -0.813 119.534 120.300 0.077 0.000 2.220 79 Y HA -0.199 4.362 4.550 0.019 0.000 0.291 79 Y C 2.277 178.137 175.900 -0.066 0.000 1.129 79 Y CA 1.266 59.305 58.100 -0.102 0.000 1.161 79 Y CB -0.944 37.288 38.460 -0.379 0.000 0.997 79 Y HN 0.223 nan 8.280 nan 0.000 0.522 80 L N 0.474 121.712 121.223 0.025 0.000 2.042 80 L HA -0.231 4.122 4.340 0.022 0.000 0.210 80 L C 1.539 178.382 176.870 -0.045 0.000 1.076 80 L CA 2.017 56.830 54.840 -0.045 0.000 0.749 80 L CB -0.792 40.992 42.059 -0.459 0.000 0.893 80 L HN 0.094 nan 8.230 nan 0.000 0.432 81 D N -1.969 118.383 120.400 -0.081 0.000 2.178 81 D HA -0.222 4.431 4.640 0.022 0.000 0.202 81 D C 1.936 178.198 176.300 -0.064 0.000 0.974 81 D CA 1.343 55.301 54.000 -0.070 0.000 0.841 81 D CB -0.303 40.449 40.800 -0.080 0.000 0.953 81 D HN 0.491 nan 8.370 nan 0.000 0.478 82 Y N 1.667 121.841 120.300 -0.209 0.000 2.114 82 Y HA -0.219 4.343 4.550 0.021 0.000 0.284 82 Y C 2.200 178.084 175.900 -0.026 0.000 1.143 82 Y CA 1.627 59.625 58.100 -0.169 0.000 1.135 82 Y CB -0.484 37.830 38.460 -0.244 0.000 0.980 82 Y HN -0.049 nan 8.280 nan 0.000 0.499 83 V N -1.149 118.723 119.914 -0.070 0.000 2.515 83 V HA -0.213 3.920 4.120 0.022 0.000 0.250 83 V C 2.198 178.287 176.094 -0.008 0.000 1.058 83 V CA 1.827 64.094 62.300 -0.055 0.000 1.064 83 V CB -1.086 30.852 31.823 0.192 0.000 0.675 83 V HN 0.480 nan 8.190 nan 0.000 0.461 84 L N -0.238 120.991 121.223 0.009 0.000 2.017 84 L HA -0.152 4.201 4.340 0.022 0.000 0.208 84 L C 2.938 179.785 176.870 -0.039 0.000 1.073 84 L CA 2.246 57.102 54.840 0.027 0.000 0.745 84 L CB -0.562 41.511 42.059 0.023 0.000 0.894 84 L HN 0.283 nan 8.230 nan 0.000 0.432 85 K N -0.509 119.831 120.400 -0.100 0.000 2.211 85 K HA -0.151 4.182 4.320 0.022 0.000 0.203 85 K C 1.852 178.364 176.600 -0.147 0.000 1.050 85 K CA 0.868 57.089 56.287 -0.110 0.000 0.945 85 K CB -0.115 32.319 32.500 -0.111 0.000 0.732 85 K HN 0.323 nan 8.250 nan 0.000 0.451 86 N N 1.278 119.832 118.700 -0.244 0.000 2.376 86 N HA -0.133 4.620 4.740 0.022 0.000 0.177 86 N C 1.726 177.181 175.510 -0.092 0.000 1.024 86 N CA 0.641 53.550 53.050 -0.234 0.000 0.893 86 N CB 0.348 38.547 38.487 -0.482 0.000 0.980 86 N HN 0.367 nan 8.380 nan 0.000 0.439 87 Q N 0.182 119.949 119.800 -0.054 0.000 2.245 87 Q HA -0.021 4.332 4.340 0.022 0.000 0.201 87 Q C 1.623 177.604 176.000 -0.033 0.000 0.955 87 Q CA 0.735 56.520 55.803 -0.029 0.000 0.870 87 Q CB -0.060 28.669 28.738 -0.014 0.000 0.945 87 Q HN 0.000 nan 8.270 nan 0.000 0.461 88 K N 1.330 121.710 120.400 -0.033 0.000 2.063 88 K HA -0.177 4.156 4.320 0.022 0.000 0.208 88 K C 1.809 178.393 176.600 -0.027 0.000 1.048 88 K CA 1.855 58.124 56.287 -0.029 0.000 0.928 88 K CB 0.060 32.544 32.500 -0.028 0.000 0.713 88 K HN 0.309 nan 8.250 nan 0.000 0.442 89 E N 0.109 120.291 120.200 -0.029 0.000 2.204 89 E HA -0.100 4.262 4.350 0.022 0.000 0.194 89 E C -0.258 176.335 176.600 -0.013 0.000 0.989 89 E CA 0.500 56.889 56.400 -0.019 0.000 0.824 89 E CB -0.040 29.650 29.700 -0.016 0.000 0.756 89 E HN 0.293 nan 8.360 nan 0.000 0.477 90 N N -1.125 117.566 118.700 -0.015 0.000 2.707 90 N HA -0.258 4.495 4.740 0.022 0.000 0.253 90 N C -0.314 175.196 175.510 0.000 0.000 0.998 90 N CA 0.546 53.588 53.050 -0.013 0.000 0.751 90 N CB -0.687 37.787 38.487 -0.021 0.000 0.920 90 N HN 0.242 nan 8.380 nan 0.000 0.539 91 A N -0.196 122.632 122.820 0.014 0.000 2.387 91 A HA 0.159 4.492 4.320 0.022 0.000 0.234 91 A C 0.630 178.241 177.584 0.046 0.000 1.253 91 A CA 0.288 52.341 52.037 0.027 0.000 0.894 91 A CB 0.267 19.284 19.000 0.029 0.000 0.963 91 A HN 0.512 nan 8.150 nan 0.000 0.508 92 Q N -0.910 118.921 119.800 0.051 0.000 2.418 92 Q HA 0.438 4.791 4.340 0.022 0.000 0.282 92 Q C -1.328 174.694 176.000 0.037 0.000 1.044 92 Q CA -0.780 55.067 55.803 0.073 0.000 0.813 92 Q CB 0.955 29.784 28.738 0.151 0.000 1.428 92 Q HN 0.168 nan 8.270 nan 0.000 0.402 93 E N 0.897 121.117 120.200 0.033 0.000 2.159 93 E HA 0.354 4.717 4.350 0.022 0.000 0.272 93 E C -0.055 176.500 176.600 -0.074 0.000 1.138 93 E CA 1.169 57.554 56.400 -0.024 0.000 0.915 93 E CB 0.144 29.842 29.700 -0.005 0.000 1.028 93 E HN 0.855 nan 8.360 nan 0.000 0.423 94 G N 4.734 113.421 108.800 -0.189 0.000 2.705 94 G HA2 -0.170 3.803 3.960 0.022 0.000 0.686 94 G HA3 -0.170 3.803 3.960 0.022 0.000 0.686 94 G C -2.735 172.132 174.900 -0.055 0.000 1.285 94 G CA -0.997 43.893 45.100 -0.351 0.000 0.800 94 G HN 0.409 nan 8.290 nan 0.000 0.611 95 P HA 0.556 nan 4.420 nan 0.000 0.276 95 P C 0.263 177.605 177.300 0.071 0.000 1.252 95 P CA -0.647 62.437 63.100 -0.027 0.000 0.802 95 P CB 1.184 32.793 31.700 -0.152 0.000 1.035 96 I N -0.152 120.431 120.570 0.021 0.000 2.713 96 I HA 0.403 4.586 4.170 0.022 0.000 0.300 96 I C -0.789 175.444 176.117 0.193 0.000 1.009 96 I CA -0.472 60.830 61.300 0.003 0.000 1.305 96 I CB 0.281 38.197 38.000 -0.141 0.000 1.430 96 I HN 0.019 nan 8.210 nan 0.000 0.546 97 F N 5.712 125.704 119.950 0.070 0.000 2.470 97 F HA 0.519 5.051 4.527 0.008 0.000 0.329 97 F C -0.616 175.326 175.800 0.237 0.000 1.072 97 F CA -0.422 57.721 58.000 0.240 0.000 0.989 97 F CB 1.465 40.557 39.000 0.153 0.000 1.193 97 F HN 0.269 nan 8.300 nan 0.000 0.481 98 F N 1.753 121.900 119.950 0.329 0.000 2.577 98 F HA 0.419 4.957 4.527 0.018 0.000 0.344 98 F C -0.375 175.494 175.800 0.116 0.000 1.145 98 F CA -0.776 57.294 58.000 0.117 0.000 0.996 98 F CB 1.217 40.147 39.000 -0.116 0.000 1.248 98 F HN 0.278 nan 8.300 nan 0.000 0.447 99 S N 7.224 123.043 115.700 0.199 0.000 2.475 99 S HA 0.707 5.190 4.470 0.022 0.000 0.281 99 S C -0.363 174.363 174.600 0.209 0.000 1.198 99 S CA -0.631 57.678 58.200 0.181 0.000 1.063 99 S CB 0.078 63.297 63.200 0.031 0.000 0.972 99 S HN 0.586 nan 8.310 nan 0.000 0.486 100 I N 2.019 122.728 120.570 0.231 0.000 2.530 100 I HA 0.884 5.067 4.170 0.022 0.000 0.297 100 I C -0.429 175.728 176.117 0.066 0.000 1.011 100 I CA -1.116 60.295 61.300 0.185 0.000 1.107 100 I CB 1.941 40.061 38.000 0.199 0.000 1.285 100 I HN 0.608 nan 8.210 nan 0.000 0.436 101 A N 4.716 127.565 122.820 0.048 0.000 3.216 101 A HA 0.663 4.995 4.320 0.022 0.000 0.321 101 A C 0.274 177.861 177.584 0.005 0.000 1.042 101 A CA -0.384 51.658 52.037 0.009 0.000 0.838 101 A CB 0.033 19.033 19.000 -0.000 0.000 1.136 101 A HN 1.038 nan 8.150 nan 0.000 0.483 102 G N 0.978 109.773 108.800 -0.008 0.000 2.432 102 G HA2 0.365 4.338 3.960 0.022 0.000 0.239 102 G HA3 0.365 4.338 3.960 0.022 0.000 0.239 102 G C 0.938 175.826 174.900 -0.019 0.000 1.291 102 G CA -0.410 44.680 45.100 -0.017 0.000 0.863 102 G HN 0.525 nan 8.290 nan 0.000 0.560 103 M N 1.227 120.819 119.600 -0.014 0.000 2.460 103 M HA 0.022 4.515 4.480 0.022 0.000 0.263 103 M C 1.261 177.548 176.300 -0.021 0.000 1.071 103 M CA 0.808 56.099 55.300 -0.015 0.000 1.096 103 M CB -1.240 31.355 32.600 -0.008 0.000 1.408 103 M HN 0.609 nan 8.290 nan 0.000 0.463 104 S N -1.372 114.313 115.700 -0.026 0.000 2.704 104 S HA 0.760 5.243 4.470 0.022 0.000 0.296 104 S C 0.761 175.341 174.600 -0.034 0.000 1.138 104 S CA -0.396 57.787 58.200 -0.027 0.000 0.875 104 S CB 1.881 65.066 63.200 -0.025 0.000 1.151 104 S HN 0.111 nan 8.310 nan 0.000 0.500 105 A N 1.165 123.966 122.820 -0.031 0.000 1.858 105 A HA 0.240 4.573 4.320 0.022 0.000 0.216 105 A C 2.381 179.943 177.584 -0.038 0.000 1.190 105 A CA 1.996 54.012 52.037 -0.034 0.000 0.617 105 A CB -1.795 17.191 19.000 -0.023 0.000 0.827 105 A HN 1.567 nan 8.150 nan 0.000 0.443 106 A N -0.378 122.422 122.820 -0.033 0.000 1.958 106 A HA -0.275 4.057 4.320 0.022 0.000 0.221 106 A C 2.041 179.589 177.584 -0.059 0.000 1.178 106 A CA 2.147 54.159 52.037 -0.041 0.000 0.642 106 A CB -0.607 18.372 19.000 -0.035 0.000 0.816 106 A HN 0.721 nan 8.150 nan 0.000 0.453 107 E N -0.456 119.710 120.200 -0.058 0.000 2.107 107 E HA -0.184 4.179 4.350 0.022 0.000 0.191 107 E C 1.801 178.342 176.600 -0.099 0.000 0.982 107 E CA 0.973 57.328 56.400 -0.074 0.000 0.809 107 E CB -0.130 29.539 29.700 -0.052 0.000 0.756 107 E HN 0.592 nan 8.360 nan 0.000 0.459 108 N N 0.943 119.594 118.700 -0.082 0.000 2.084 108 N HA -0.159 4.594 4.740 0.022 0.000 0.190 108 N C 1.873 177.324 175.510 -0.098 0.000 1.030 108 N CA 1.042 54.035 53.050 -0.096 0.000 0.849 108 N CB -0.205 38.229 38.487 -0.088 0.000 1.012 108 N HN 0.246 nan 8.380 nan 0.000 0.423 109 I N 1.490 122.024 120.570 -0.058 0.000 2.208 109 I HA -0.209 3.974 4.170 0.022 0.000 0.245 109 I C 2.330 178.396 176.117 -0.085 0.000 1.097 109 I CA 0.817 62.119 61.300 0.003 0.000 1.363 109 I CB -1.476 36.524 38.000 0.001 0.000 1.051 109 I HN 0.024 nan 8.210 nan 0.000 0.413 110 A N 0.304 123.040 122.820 -0.140 0.000 1.898 110 A HA -0.176 4.157 4.320 0.022 0.000 0.216 110 A C 2.389 179.810 177.584 -0.273 0.000 1.181 110 A CA 1.404 53.325 52.037 -0.193 0.000 0.620 110 A CB -0.503 18.397 19.000 -0.167 0.000 0.819 110 A HN 0.340 nan 8.150 nan 0.000 0.442 111 M N -0.761 118.631 119.600 -0.347 0.000 2.175 111 M HA -0.070 4.423 4.480 0.022 0.000 0.264 111 M C 2.031 178.146 176.300 -0.308 0.000 1.063 111 M CA 1.217 56.156 55.300 -0.602 0.000 1.119 111 M CB -0.408 31.864 32.600 -0.545 0.000 1.377 111 M HN 0.371 nan 8.290 nan 0.000 0.415 112 L N -0.343 120.803 121.223 -0.129 0.000 2.156 112 L HA -0.186 4.166 4.340 0.022 0.000 0.208 112 L C 2.372 179.443 176.870 0.336 0.000 1.095 112 L CA 1.170 56.032 54.840 0.036 0.000 0.770 112 L CB -0.428 41.597 42.059 -0.056 0.000 0.914 112 L HN 0.235 nan 8.230 nan 0.000 0.439 113 K N 0.155 120.609 120.400 0.089 0.000 2.057 113 K HA -0.166 4.167 4.320 0.022 0.000 0.206 113 K C 2.123 178.730 176.600 0.011 0.000 1.050 113 K CA 1.262 57.504 56.287 -0.074 0.000 0.935 113 K CB -0.014 32.269 32.500 -0.362 0.000 0.715 113 K HN 0.199 nan 8.250 nan 0.000 0.439 114 K N 0.597 120.977 120.400 -0.033 0.000 2.103 114 K HA -0.126 4.207 4.320 0.022 0.000 0.207 114 K C 2.046 178.749 176.600 0.172 0.000 1.048 114 K CA 1.285 57.602 56.287 0.050 0.000 0.930 114 K CB -0.133 32.362 32.500 -0.008 0.000 0.716 114 K HN 0.146 nan 8.250 nan 0.000 0.444 115 I N 0.682 121.379 120.570 0.211 0.000 2.286 115 I HA -0.257 3.926 4.170 0.022 0.000 0.245 115 I C 2.682 178.935 176.117 0.226 0.000 1.104 115 I CA 0.896 62.339 61.300 0.237 0.000 1.397 115 I CB -0.158 37.989 38.000 0.246 0.000 1.072 115 I HN 0.143 nan 8.210 nan 0.000 0.417 116 Q N 1.690 121.634 119.800 0.239 0.000 2.030 116 Q HA -0.264 4.089 4.340 0.022 0.000 0.204 116 Q C 1.913 177.935 176.000 0.036 0.000 0.986 116 Q CA 2.009 57.843 55.803 0.052 0.000 0.843 116 Q CB -0.166 28.674 28.738 0.170 0.000 0.904 116 Q HN 0.453 nan 8.270 nan 0.000 0.420 117 E N 0.208 120.444 120.200 0.059 0.000 2.268 117 E HA -0.051 4.312 4.350 0.022 0.000 0.195 117 E C 0.680 177.307 176.600 0.045 0.000 0.995 117 E CA 0.625 57.046 56.400 0.035 0.000 0.836 117 E CB -0.046 29.667 29.700 0.022 0.000 0.763 117 E HN 0.458 nan 8.360 nan 0.000 0.491 118 S N 0.436 116.181 115.700 0.075 0.000 2.641 118 S HA 0.041 4.524 4.470 0.022 0.000 0.261 118 S C 0.561 175.205 174.600 0.074 0.000 1.257 118 S CA -0.628 57.621 58.200 0.082 0.000 0.983 118 S CB 0.753 64.019 63.200 0.111 0.000 0.990 118 S HN -0.089 nan 8.310 nan 0.000 0.572 119 D N -0.355 120.090 120.400 0.076 0.000 2.328 119 D HA 0.163 4.816 4.640 0.022 0.000 0.226 119 D C -0.070 176.277 176.300 0.079 0.000 1.066 119 D CA -0.029 54.001 54.000 0.051 0.000 0.861 119 D CB -0.478 40.340 40.800 0.030 0.000 0.912 119 D HN 0.485 nan 8.370 nan 0.000 0.521 120 F N 2.598 122.534 119.950 -0.024 0.000 2.593 120 F HA -0.075 4.464 4.527 0.020 0.000 0.393 120 F C 1.458 177.236 175.800 -0.036 0.000 1.037 120 F CA -0.235 57.752 58.000 -0.021 0.000 1.195 120 F CB 0.640 39.630 39.000 -0.016 0.000 1.034 120 F HN -0.191 nan 8.300 nan 0.000 0.552 121 S N 3.136 118.475 115.700 -0.601 0.000 2.578 121 S HA 0.416 4.899 4.470 0.022 0.000 0.231 121 S C 0.764 174.924 174.600 -0.734 0.000 0.994 121 S CA -0.021 57.865 58.200 -0.523 0.000 0.956 121 S CB -0.307 62.725 63.200 -0.280 0.000 0.870 121 S HN 0.785 nan 8.310 nan 0.000 0.494 122 G N 1.382 109.278 108.800 -1.506 0.000 2.641 122 G HA2 0.670 4.643 3.960 0.022 0.000 0.239 122 G HA3 0.670 4.643 3.960 0.022 0.000 0.239 122 G C -0.535 173.986 174.900 -0.632 0.000 1.402 122 G CA -1.094 43.400 45.100 -1.011 0.000 1.046 122 G HN 0.405 nan 8.290 nan 0.000 0.565 123 I N 0.335 120.814 120.570 -0.152 0.000 2.377 123 I HA 0.306 4.489 4.170 0.022 0.000 0.293 123 I C -0.202 176.172 176.117 0.429 0.000 0.987 123 I CA -0.390 60.925 61.300 0.024 0.000 1.185 123 I CB 2.049 39.774 38.000 -0.459 0.000 1.341 123 I HN 0.194 nan 8.210 nan 0.000 0.455 124 T N 4.766 119.588 114.554 0.446 0.000 2.867 124 T HA 0.286 4.649 4.350 0.022 0.000 0.282 124 T C -0.403 174.468 174.700 0.285 0.000 1.000 124 T CA -0.546 61.788 62.100 0.390 0.000 1.042 124 T CB 1.500 70.527 68.868 0.266 0.000 0.973 124 T HN 0.552 nan 8.240 nan 0.000 0.465 125 E N 2.459 122.823 120.200 0.274 0.000 2.186 125 E HA 0.372 4.735 4.350 0.022 0.000 0.255 125 E C -1.225 175.413 176.600 0.062 0.000 0.881 125 E CA -0.790 55.712 56.400 0.171 0.000 0.752 125 E CB 0.721 30.613 29.700 0.321 0.000 1.176 125 E HN 0.330 nan 8.360 nan 0.000 0.421 126 L N 5.303 126.491 121.223 -0.059 0.000 2.385 126 L HA 0.282 4.635 4.340 0.022 0.000 0.281 126 L C -0.617 176.221 176.870 -0.053 0.000 1.106 126 L CA -0.047 54.741 54.840 -0.086 0.000 0.856 126 L CB 0.448 42.402 42.059 -0.175 0.000 1.186 126 L HN 0.428 nan 8.230 nan 0.000 0.453 127 N N 5.646 124.330 118.700 -0.026 0.000 2.437 127 N HA 0.166 4.919 4.740 0.022 0.000 0.243 127 N C -0.279 175.203 175.510 -0.046 0.000 1.041 127 N CA -0.073 52.963 53.050 -0.024 0.000 0.940 127 N CB 0.484 38.966 38.487 -0.008 0.000 1.133 127 N HN 0.766 nan 8.380 nan 0.000 0.506 128 L N 2.386 123.575 121.223 -0.057 0.000 2.928 128 L HA 0.183 4.536 4.340 0.022 0.000 0.246 128 L C 0.596 177.400 176.870 -0.109 0.000 1.239 128 L CA -0.018 54.780 54.840 -0.070 0.000 1.035 128 L CB -0.152 41.876 42.059 -0.052 0.000 1.360 128 L HN 0.619 nan 8.230 nan 0.000 0.529 129 S N -3.239 112.394 115.700 -0.112 0.000 2.976 129 S HA 0.016 4.499 4.470 0.022 0.000 0.252 129 S C 0.077 174.601 174.600 -0.126 0.000 0.940 129 S CA -0.505 57.594 58.200 -0.169 0.000 1.283 129 S CB -0.445 62.657 63.200 -0.164 0.000 1.194 129 S HN 0.235 nan 8.310 nan 0.000 0.662 130 C N 5.355 124.606 119.300 -0.081 0.000 2.657 130 C HA 0.485 4.958 4.460 0.022 0.000 0.404 130 C C -0.993 173.967 174.990 -0.050 0.000 1.369 130 C CA -0.959 58.029 59.018 -0.051 0.000 1.665 130 C CB 0.510 28.231 27.740 -0.032 0.000 2.453 130 C HN 0.528 nan 8.230 nan 0.000 0.599 131 P HA 0.107 nan 4.420 nan 0.000 0.267 131 P C 0.325 177.631 177.300 0.011 0.000 1.289 131 P CA 0.724 63.816 63.100 -0.012 0.000 0.866 131 P CB 0.128 31.832 31.700 0.006 0.000 1.309 132 N N -0.271 118.435 118.700 0.009 0.000 2.203 132 N HA 0.096 4.849 4.740 0.022 0.000 0.207 132 N C -0.097 175.421 175.510 0.014 0.000 1.130 132 N CA 0.106 53.169 53.050 0.021 0.000 0.861 132 N CB 1.127 39.630 38.487 0.027 0.000 1.005 132 N HN 0.014 nan 8.380 nan 0.000 0.507 133 V N 3.204 123.120 119.914 0.003 0.000 2.383 133 V HA 0.286 4.419 4.120 0.022 0.000 0.275 133 V C -2.136 173.955 176.094 -0.005 0.000 1.036 133 V CA -1.703 60.596 62.300 -0.000 0.000 0.889 133 V CB 1.213 33.033 31.823 -0.005 0.000 0.985 133 V HN -0.065 nan 8.190 nan 0.000 0.459 134 P HA 0.274 nan 4.420 nan 0.000 0.266 134 P C 0.982 178.273 177.300 -0.016 0.000 1.215 134 P CA 0.966 64.058 63.100 -0.012 0.000 0.763 134 P CB 0.716 32.410 31.700 -0.009 0.000 0.806 135 G N 2.495 111.282 108.800 -0.022 0.000 2.195 135 G HA2 -0.252 3.721 3.960 0.022 0.000 0.246 135 G HA3 -0.252 3.721 3.960 0.022 0.000 0.246 135 G C 0.202 175.091 174.900 -0.019 0.000 0.984 135 G CA -0.009 45.078 45.100 -0.021 0.000 0.633 135 G HN 0.689 nan 8.290 nan 0.000 0.525 136 K N 1.509 121.898 120.400 -0.018 0.000 2.414 136 K HA 0.521 4.854 4.320 0.022 0.000 0.251 136 K C -2.388 174.199 176.600 -0.022 0.000 1.037 136 K CA -1.821 54.454 56.287 -0.020 0.000 0.980 136 K CB 1.237 33.725 32.500 -0.019 0.000 1.280 136 K HN 0.065 nan 8.250 nan 0.000 0.451 137 P HA -0.020 nan 4.420 nan 0.000 0.269 137 P C -0.929 176.345 177.300 -0.045 0.000 1.209 137 P CA -0.085 63.005 63.100 -0.016 0.000 0.776 137 P CB 0.490 32.189 31.700 -0.002 0.000 0.876 138 Q N 1.100 120.855 119.800 -0.075 0.000 2.362 138 Q HA -0.065 4.288 4.340 0.022 0.000 0.305 138 Q C 0.971 176.872 176.000 -0.165 0.000 1.120 138 Q CA -0.023 55.665 55.803 -0.192 0.000 1.011 138 Q CB 0.017 28.502 28.738 -0.423 0.000 1.048 138 Q HN 0.389 nan 8.270 nan 0.000 0.386 139 L N 3.443 124.588 121.223 -0.129 0.000 2.217 139 L HA -0.076 4.277 4.340 0.022 0.000 0.211 139 L C 1.747 178.575 176.870 -0.069 0.000 1.107 139 L CA 1.743 56.535 54.840 -0.079 0.000 0.783 139 L CB -0.133 41.892 42.059 -0.058 0.000 0.919 139 L HN 0.765 nan 8.230 nan 0.000 0.442 140 A N -2.064 120.695 122.820 -0.103 0.000 2.235 140 A HA -0.080 4.253 4.320 0.022 0.000 0.208 140 A C 1.145 178.779 177.584 0.082 0.000 1.172 140 A CA 0.411 52.457 52.037 0.014 0.000 0.786 140 A CB -0.705 18.306 19.000 0.019 0.000 0.804 140 A HN 0.502 nan 8.150 nan 0.000 0.479 141 Y N -0.566 119.656 120.300 -0.130 0.000 2.457 141 Y HA 0.172 4.735 4.550 0.022 0.000 0.263 141 Y C 0.302 175.841 175.900 -0.601 0.000 1.164 141 Y CA -0.873 57.033 58.100 -0.323 0.000 1.274 141 Y CB 0.243 38.580 38.460 -0.205 0.000 1.097 141 Y HN 0.286 nan 8.280 nan 0.000 0.523 142 D N -0.357 119.874 120.400 -0.281 0.000 2.462 142 D HA 0.131 4.783 4.640 0.022 0.000 0.249 142 D C 0.369 176.578 176.300 -0.152 0.000 1.117 142 D CA -0.372 53.478 54.000 -0.250 0.000 0.900 142 D CB -0.004 40.743 40.800 -0.088 0.000 1.039 142 D HN -0.094 nan 8.370 nan 0.000 0.516 143 F N 1.486 121.480 119.950 0.074 0.000 2.234 143 F HA 0.001 4.540 4.527 0.021 0.000 0.299 143 F C 2.274 178.114 175.800 0.066 0.000 1.087 143 F CA 0.663 58.704 58.000 0.070 0.000 1.340 143 F CB -0.264 38.766 39.000 0.051 0.000 1.031 143 F HN 0.396 nan 8.300 nan 0.000 0.500 144 E N 0.026 120.348 120.200 0.204 0.000 2.072 144 E HA -0.123 4.240 4.350 0.022 0.000 0.191 144 E C 2.402 179.065 176.600 0.104 0.000 0.985 144 E CA 0.920 57.403 56.400 0.139 0.000 0.801 144 E CB -0.216 29.544 29.700 0.101 0.000 0.750 144 E HN 0.306 nan 8.360 nan 0.000 0.452 145 A N 0.188 123.052 122.820 0.072 0.000 1.968 145 A HA -0.118 4.215 4.320 0.022 0.000 0.217 145 A C 2.264 179.881 177.584 0.056 0.000 1.169 145 A CA 1.534 53.599 52.037 0.048 0.000 0.638 145 A CB -0.506 18.505 19.000 0.018 0.000 0.812 145 A HN 0.168 nan 8.150 nan 0.000 0.446 146 T N -0.686 113.919 114.554 0.085 0.000 2.770 146 T HA -0.105 4.258 4.350 0.022 0.000 0.263 146 T C 1.873 176.641 174.700 0.114 0.000 1.039 146 T CA 1.437 63.593 62.100 0.093 0.000 1.142 146 T CB -0.147 68.811 68.868 0.149 0.000 0.868 146 T HN 0.693 nan 8.240 nan 0.000 0.435 147 E N 1.027 121.329 120.200 0.170 0.000 2.058 147 E HA -0.204 4.159 4.350 0.022 0.000 0.194 147 E C 2.255 178.957 176.600 0.169 0.000 0.997 147 E CA 1.272 57.803 56.400 0.218 0.000 0.801 147 E CB -0.056 29.768 29.700 0.207 0.000 0.746 147 E HN 0.344 nan 8.360 nan 0.000 0.450 148 K N 0.218 120.686 120.400 0.115 0.000 2.063 148 K HA -0.196 4.136 4.320 0.022 0.000 0.208 148 K C 2.300 178.929 176.600 0.048 0.000 1.048 148 K CA 1.229 57.567 56.287 0.085 0.000 0.928 148 K CB -0.180 32.359 32.500 0.064 0.000 0.713 148 K HN 0.150 nan 8.250 nan 0.000 0.442 149 L N 1.384 122.616 121.223 0.016 0.000 2.017 149 L HA -0.126 4.227 4.340 0.022 0.000 0.208 149 L C 1.908 178.715 176.870 -0.104 0.000 1.073 149 L CA 1.558 56.377 54.840 -0.034 0.000 0.745 149 L CB -0.327 41.704 42.059 -0.046 0.000 0.894 149 L HN 0.215 nan 8.230 nan 0.000 0.432 150 L N -0.917 120.216 121.223 -0.150 0.000 2.109 150 L HA -0.168 4.185 4.340 0.022 0.000 0.207 150 L C 2.567 179.189 176.870 -0.414 0.000 1.086 150 L CA 1.114 55.715 54.840 -0.399 0.000 0.760 150 L CB -0.472 41.213 42.059 -0.623 0.000 0.910 150 L HN 0.258 nan 8.230 nan 0.000 0.437 151 K N -0.059 120.296 120.400 -0.076 0.000 2.097 151 K HA -0.233 4.100 4.320 0.022 0.000 0.206 151 K C 2.051 178.700 176.600 0.082 0.000 1.049 151 K CA 1.404 57.800 56.287 0.181 0.000 0.933 151 K CB -0.019 32.632 32.500 0.251 0.000 0.717 151 K HN 0.267 nan 8.250 nan 0.000 0.442 152 E N 0.380 120.592 120.200 0.021 0.000 2.072 152 E HA -0.142 4.221 4.350 0.022 0.000 0.190 152 E C 1.897 178.476 176.600 -0.036 0.000 0.982 152 E CA 0.786 57.214 56.400 0.047 0.000 0.803 152 E CB 0.245 29.984 29.700 0.065 0.000 0.755 152 E HN 0.023 nan 8.360 nan 0.000 0.453 153 V N 0.521 120.283 119.914 -0.252 0.000 2.332 153 V HA -0.235 3.898 4.120 0.022 0.000 0.248 153 V C 1.788 177.326 176.094 -0.926 0.000 1.055 153 V CA 1.588 63.475 62.300 -0.687 0.000 1.038 153 V CB -0.470 30.882 31.823 -0.785 0.000 0.651 153 V HN 0.280 nan 8.190 nan 0.000 0.450 154 F N 0.746 120.482 119.950 -0.356 0.000 2.811 154 F HA -0.012 4.527 4.527 0.020 0.000 0.301 154 F C 2.418 178.161 175.800 -0.095 0.000 1.151 154 F CA 1.073 58.947 58.000 -0.210 0.000 1.412 154 F CB -0.846 38.098 39.000 -0.094 0.000 1.113 154 F HN 0.281 nan 8.300 nan 0.000 0.579 155 T N -2.682 111.896 114.554 0.040 0.000 3.035 155 T HA -0.148 4.215 4.350 0.022 0.000 0.268 155 T C 1.336 176.131 174.700 0.157 0.000 1.109 155 T CA 1.283 63.457 62.100 0.123 0.000 1.119 155 T CB -0.662 68.305 68.868 0.164 0.000 0.900 155 T HN 0.393 nan 8.240 nan 0.000 0.503 156 F N -1.738 118.245 119.950 0.056 0.000 2.835 156 F HA 0.554 5.093 4.527 0.021 0.000 0.341 156 F C 0.054 175.874 175.800 0.034 0.000 0.940 156 F CA -1.871 56.151 58.000 0.037 0.000 1.125 156 F CB 0.189 39.203 39.000 0.023 0.000 0.974 156 F HN 0.037 nan 8.300 nan 0.000 0.601 157 F N 3.646 123.152 119.950 -0.739 0.000 2.390 157 F HA 0.417 4.955 4.527 0.019 0.000 0.361 157 F C 1.272 176.932 175.800 -0.233 0.000 1.124 157 F CA -0.053 57.635 58.000 -0.520 0.000 1.149 157 F CB 1.276 39.758 39.000 -0.865 0.000 1.160 157 F HN 0.186 nan 8.300 nan 0.000 0.501 158 T N 1.136 115.451 114.554 -0.399 0.000 3.054 158 T HA 0.288 4.651 4.350 0.022 0.000 0.255 158 T C 0.600 175.153 174.700 -0.245 0.000 1.035 158 T CA -0.226 61.768 62.100 -0.178 0.000 0.941 158 T CB -0.107 68.691 68.868 -0.117 0.000 1.026 158 T HN 0.389 nan 8.240 nan 0.000 0.533 159 K N 1.961 121.995 120.400 -0.610 0.000 2.098 159 K HA 0.450 4.783 4.320 0.022 0.000 0.244 159 K C -2.859 173.742 176.600 0.001 0.000 1.014 159 K CA -2.343 53.712 56.287 -0.388 0.000 0.917 159 K CB 0.194 32.353 32.500 -0.569 0.000 1.072 159 K HN 0.022 nan 8.250 nan 0.000 0.477 160 P HA 0.049 nan 4.420 nan 0.000 0.271 160 P C -1.280 176.203 177.300 0.305 0.000 1.233 160 P CA -0.082 63.113 63.100 0.158 0.000 0.764 160 P CB 0.410 32.145 31.700 0.057 0.000 0.825 161 L N 3.964 125.347 121.223 0.268 0.000 2.409 161 L HA 0.796 5.149 4.340 0.022 0.000 0.272 161 L C -0.069 176.752 176.870 -0.082 0.000 0.980 161 L CA -0.163 54.760 54.840 0.137 0.000 0.826 161 L CB 1.807 43.916 42.059 0.083 0.000 1.268 161 L HN 0.494 nan 8.230 nan 0.000 0.407 162 G N 2.945 111.491 108.800 -0.424 0.000 2.600 162 G HA2 0.685 4.658 3.960 0.022 0.000 0.303 162 G HA3 0.685 4.658 3.960 0.022 0.000 0.303 162 G C -1.438 173.138 174.900 -0.540 0.000 1.253 162 G CA -0.389 44.086 45.100 -1.042 0.000 0.974 162 G HN 0.863 nan 8.290 nan 0.000 0.483 163 V N -1.753 117.923 119.914 -0.396 0.000 2.656 163 V HA 0.781 4.914 4.120 0.022 0.000 0.307 163 V C -0.603 175.449 176.094 -0.071 0.000 1.051 163 V CA -1.461 60.740 62.300 -0.166 0.000 0.893 163 V CB 1.562 33.322 31.823 -0.105 0.000 0.999 163 V HN 0.717 nan 8.190 nan 0.000 0.426 164 K N 4.577 124.968 120.400 -0.015 0.000 2.253 164 K HA 0.697 5.030 4.320 0.022 0.000 0.277 164 K C -1.097 175.502 176.600 -0.001 0.000 1.053 164 K CA -0.322 55.984 56.287 0.031 0.000 0.892 164 K CB 0.822 33.347 32.500 0.043 0.000 1.102 164 K HN 0.869 nan 8.250 nan 0.000 0.469 165 L N 6.580 127.814 121.223 0.018 0.000 2.331 165 L HA 0.629 4.981 4.340 0.022 0.000 0.275 165 L C -2.001 174.829 176.870 -0.067 0.000 1.022 165 L CA -2.471 52.374 54.840 0.008 0.000 0.812 165 L CB 1.839 43.979 42.059 0.135 0.000 1.257 165 L HN 0.652 nan 8.230 nan 0.000 0.435 166 P HA 0.250 nan 4.420 nan 0.000 0.276 166 P C -2.755 174.319 177.300 -0.377 0.000 1.252 166 P CA -2.019 60.883 63.100 -0.329 0.000 0.802 166 P CB 0.059 31.349 31.700 -0.684 0.000 1.035 167 P HA 0.140 nan 4.420 nan 0.000 0.271 167 P C -0.979 175.943 177.300 -0.630 0.000 1.216 167 P CA 0.458 63.360 63.100 -0.329 0.000 0.771 167 P CB 0.088 31.626 31.700 -0.269 0.000 0.864 168 Y N 1.259 121.334 120.300 -0.375 0.000 2.496 168 Y HA 0.426 4.988 4.550 0.021 0.000 0.331 168 Y C 1.024 176.498 175.900 -0.710 0.000 1.140 168 Y CA -0.410 57.389 58.100 -0.501 0.000 1.166 168 Y CB 1.031 39.051 38.460 -0.734 0.000 1.249 168 Y HN 0.251 nan 8.280 nan 0.000 0.479 169 F N -0.808 119.241 119.950 0.164 0.000 2.856 169 F HA 0.240 4.780 4.527 0.022 0.000 0.338 169 F C -0.447 175.415 175.800 0.103 0.000 1.100 169 F CA -0.462 57.631 58.000 0.156 0.000 1.150 169 F CB 0.912 39.979 39.000 0.111 0.000 1.101 169 F HN 0.365 nan 8.300 nan 0.000 0.548 170 D N 0.243 120.736 120.400 0.154 0.000 2.757 170 D HA 0.389 5.042 4.640 0.022 0.000 0.249 170 D C 0.847 177.145 176.300 -0.004 0.000 1.168 170 D CA -0.262 53.722 54.000 -0.026 0.000 0.870 170 D CB 1.438 42.019 40.800 -0.365 0.000 1.411 170 D HN -0.060 nan 8.370 nan 0.000 0.525 171 L N 2.660 123.941 121.223 0.097 0.000 2.079 171 L HA -0.153 4.200 4.340 0.022 0.000 0.210 171 L C 2.017 178.930 176.870 0.072 0.000 1.081 171 L CA 0.796 55.743 54.840 0.178 0.000 0.752 171 L CB -0.361 41.747 42.059 0.083 0.000 0.896 171 L HN 0.460 nan 8.230 nan 0.000 0.433 172 V N -0.862 119.023 119.914 -0.048 0.000 2.490 172 V HA -0.298 3.835 4.120 0.022 0.000 0.250 172 V C 2.214 178.253 176.094 -0.091 0.000 1.061 172 V CA 1.741 63.994 62.300 -0.077 0.000 1.064 172 V CB -0.955 30.811 31.823 -0.096 0.000 0.670 172 V HN 0.511 nan 8.190 nan 0.000 0.461 173 H N -1.194 117.787 119.070 -0.149 0.000 2.353 173 H HA -0.144 4.425 4.556 0.021 0.000 0.300 173 H C 2.266 177.285 175.328 -0.514 0.000 1.090 173 H CA 1.697 57.550 56.048 -0.324 0.000 1.327 173 H CB -0.159 29.501 29.762 -0.169 0.000 1.383 173 H HN 0.374 nan 8.280 nan 0.000 0.508 174 F N 1.362 121.182 119.950 -0.216 0.000 2.095 174 F HA -0.238 4.302 4.527 0.021 0.000 0.298 174 F C 2.213 177.876 175.800 -0.228 0.000 1.104 174 F CA 1.338 59.113 58.000 -0.376 0.000 1.232 174 F CB -0.356 38.395 39.000 -0.415 0.000 0.987 174 F HN 0.185 nan 8.300 nan 0.000 0.475 175 D N 0.146 120.545 120.400 -0.002 0.000 2.117 175 D HA -0.142 4.510 4.640 0.022 0.000 0.197 175 D C 2.467 178.715 176.300 -0.085 0.000 0.987 175 D CA 1.323 55.305 54.000 -0.031 0.000 0.829 175 D CB -0.464 40.313 40.800 -0.038 0.000 0.961 175 D HN 0.272 nan 8.370 nan 0.000 0.460 176 I N 0.418 120.871 120.570 -0.195 0.000 2.394 176 I HA -0.212 3.971 4.170 0.022 0.000 0.251 176 I C 2.381 178.333 176.117 -0.275 0.000 1.136 176 I CA 0.667 61.784 61.300 -0.305 0.000 1.425 176 I CB -0.050 37.592 38.000 -0.596 0.000 1.079 176 I HN -0.033 nan 8.210 nan 0.000 0.425 177 M N 0.058 119.520 119.600 -0.231 0.000 2.248 177 M HA -0.009 4.484 4.480 0.022 0.000 0.265 177 M C 2.622 179.002 176.300 0.135 0.000 1.079 177 M CA 1.499 56.784 55.300 -0.025 0.000 1.150 177 M CB -1.067 31.552 32.600 0.032 0.000 1.366 177 M HN 0.245 nan 8.290 nan 0.000 0.433 178 A N -0.114 122.836 122.820 0.217 0.000 1.908 178 A HA -0.204 4.129 4.320 0.022 0.000 0.218 178 A C 2.136 179.756 177.584 0.060 0.000 1.181 178 A CA 1.861 54.015 52.037 0.196 0.000 0.627 178 A CB -0.788 18.337 19.000 0.208 0.000 0.818 178 A HN 0.561 nan 8.150 nan 0.000 0.445 179 E N -0.267 119.936 120.200 0.006 0.000 2.153 179 E HA -0.156 4.207 4.350 0.022 0.000 0.194 179 E C 1.889 178.456 176.600 -0.054 0.000 0.988 179 E CA 1.118 57.495 56.400 -0.037 0.000 0.811 179 E CB -0.173 29.495 29.700 -0.053 0.000 0.746 179 E HN 0.715 nan 8.360 nan 0.000 0.466 180 I N 0.789 121.353 120.570 -0.009 0.000 2.133 180 I HA -0.308 3.875 4.170 0.022 0.000 0.238 180 I C 2.458 178.605 176.117 0.051 0.000 1.074 180 I CA 0.939 62.261 61.300 0.037 0.000 1.342 180 I CB -0.271 37.812 38.000 0.138 0.000 1.053 180 I HN 0.123 nan 8.210 nan 0.000 0.404 181 L N 0.476 121.768 121.223 0.115 0.000 2.131 181 L HA -0.190 4.163 4.340 0.022 0.000 0.210 181 L C 1.984 178.877 176.870 0.037 0.000 1.092 181 L CA 1.042 55.978 54.840 0.161 0.000 0.759 181 L CB -0.823 41.290 42.059 0.090 0.000 0.903 181 L HN 0.330 nan 8.230 nan 0.000 0.435 182 N N 0.479 119.150 118.700 -0.048 0.000 2.459 182 N HA -0.141 4.612 4.740 0.022 0.000 0.181 182 N C 1.683 177.066 175.510 -0.211 0.000 1.046 182 N CA 0.734 53.728 53.050 -0.095 0.000 0.904 182 N CB -0.071 38.378 38.487 -0.064 0.000 0.964 182 N HN 0.597 nan 8.380 nan 0.000 0.444 183 Q N -0.873 118.692 119.800 -0.391 0.000 2.482 183 Q HA 0.076 4.429 4.340 0.022 0.000 0.209 183 Q C -0.533 175.003 176.000 -0.773 0.000 0.961 183 Q CA 0.512 55.963 55.803 -0.586 0.000 0.945 183 Q CB -0.064 28.272 28.738 -0.670 0.000 1.012 183 Q HN 0.101 nan 8.270 nan 0.000 0.515 184 F N 1.162 120.972 119.950 -0.233 0.000 2.561 184 F HA 0.405 4.945 4.527 0.021 0.000 0.321 184 F C -2.176 173.304 175.800 -0.534 0.000 1.065 184 F CA -3.332 54.373 58.000 -0.493 0.000 0.934 184 F CB 1.230 39.830 39.000 -0.667 0.000 1.215 184 F HN -0.195 nan 8.300 nan 0.000 0.471 185 P HA 0.127 nan 4.420 nan 0.000 0.237 185 P C -0.344 176.822 177.300 -0.223 0.000 1.723 185 P CA 0.309 63.224 63.100 -0.310 0.000 0.882 185 P CB -0.217 31.361 31.700 -0.202 0.000 1.810 186 L N 0.217 121.333 121.223 -0.177 0.000 2.453 186 L HA 0.041 4.394 4.340 0.022 0.000 0.272 186 L C 1.785 178.682 176.870 0.043 0.000 1.182 186 L CA 0.340 55.199 54.840 0.031 0.000 0.858 186 L CB 0.274 42.357 42.059 0.039 0.000 1.120 186 L HN 0.043 nan 8.230 nan 0.000 0.474 187 T N 1.738 116.341 114.554 0.082 0.000 2.937 187 T HA 0.033 4.396 4.350 0.022 0.000 0.260 187 T C -0.502 174.303 174.700 0.175 0.000 1.051 187 T CA 0.912 63.063 62.100 0.085 0.000 1.141 187 T CB 0.030 68.983 68.868 0.141 0.000 0.879 187 T HN 0.618 nan 8.240 nan 0.000 0.459 188 Y N -2.074 118.282 120.300 0.093 0.000 2.713 188 Y HA 0.663 5.229 4.550 0.025 0.000 0.335 188 Y C -1.889 174.088 175.900 0.128 0.000 1.222 188 Y CA -1.695 56.498 58.100 0.154 0.000 1.061 188 Y CB 0.843 39.521 38.460 0.363 0.000 1.314 188 Y HN -0.288 nan 8.280 nan 0.000 0.453 189 V N 2.536 122.633 119.914 0.305 0.000 2.628 189 V HA 0.452 4.585 4.120 0.022 0.000 0.306 189 V C -1.052 175.249 176.094 0.346 0.000 1.045 189 V CA -0.775 61.605 62.300 0.132 0.000 0.905 189 V CB 1.786 33.556 31.823 -0.089 0.000 0.997 189 V HN 0.765 nan 8.190 nan 0.000 0.436 190 N N 2.634 121.490 118.700 0.260 0.000 2.564 190 N HA 0.350 5.102 4.740 0.022 0.000 0.248 190 N C -1.036 174.553 175.510 0.132 0.000 0.986 190 N CA -0.054 53.132 53.050 0.226 0.000 0.921 190 N CB 1.590 40.242 38.487 0.275 0.000 1.136 190 N HN 0.576 nan 8.380 nan 0.000 0.509 191 S N 1.820 117.605 115.700 0.140 0.000 2.449 191 S HA 0.606 5.089 4.470 0.022 0.000 0.310 191 S C -0.224 174.448 174.600 0.121 0.000 1.096 191 S CA -0.646 57.664 58.200 0.183 0.000 1.095 191 S CB 1.021 64.424 63.200 0.338 0.000 1.007 191 S HN 0.423 nan 8.310 nan 0.000 0.474 192 V N 1.689 121.665 119.914 0.105 0.000 3.040 192 V HA 0.669 4.802 4.120 0.022 0.000 0.312 192 V C -0.026 176.103 176.094 0.058 0.000 1.115 192 V CA -1.163 61.194 62.300 0.095 0.000 0.998 192 V CB 1.746 33.630 31.823 0.102 0.000 1.042 192 V HN 0.673 nan 8.190 nan 0.000 0.433 193 N N 1.076 119.793 118.700 0.028 0.000 2.288 193 N HA 0.194 4.946 4.740 0.022 0.000 0.237 193 N C 0.379 175.912 175.510 0.038 0.000 1.311 193 N CA 0.278 53.338 53.050 0.015 0.000 0.909 193 N CB 0.897 39.368 38.487 -0.027 0.000 1.167 193 N HN 0.969 nan 8.380 nan 0.000 0.476 194 S N 0.572 116.296 115.700 0.041 0.000 2.554 194 S HA 0.018 4.500 4.470 0.022 0.000 0.290 194 S C 0.716 175.370 174.600 0.090 0.000 1.309 194 S CA -0.213 58.025 58.200 0.064 0.000 1.047 194 S CB 0.043 63.272 63.200 0.049 0.000 0.828 194 S HN 0.331 nan 8.310 nan 0.000 0.509 195 I N 2.892 123.535 120.570 0.122 0.000 2.680 195 I HA 0.018 4.201 4.170 0.022 0.000 0.286 195 I C 1.392 177.579 176.117 0.117 0.000 1.144 195 I CA -0.036 61.365 61.300 0.168 0.000 1.370 195 I CB -0.687 37.410 38.000 0.161 0.000 1.420 195 I HN 0.728 nan 8.210 nan 0.000 0.540 196 G N 5.418 114.308 108.800 0.149 0.000 2.441 196 G HA2 0.003 3.976 3.960 0.022 0.000 0.243 196 G HA3 0.003 3.976 3.960 0.022 0.000 0.243 196 G C 0.559 175.528 174.900 0.115 0.000 1.281 196 G CA -0.306 44.867 45.100 0.122 0.000 0.854 196 G HN 0.859 nan 8.290 nan 0.000 0.560 197 N N -0.138 118.635 118.700 0.121 0.000 2.714 197 N HA -0.149 4.604 4.740 0.022 0.000 0.253 197 N C 0.819 176.428 175.510 0.163 0.000 1.024 197 N CA 1.114 54.287 53.050 0.205 0.000 0.726 197 N CB -0.974 37.659 38.487 0.244 0.000 0.908 197 N HN 0.909 nan 8.380 nan 0.000 0.542 198 G N -0.512 108.301 108.800 0.021 0.000 2.535 198 G HA2 0.664 4.637 3.960 0.022 0.000 0.303 198 G HA3 0.664 4.637 3.960 0.022 0.000 0.303 198 G C -0.376 174.387 174.900 -0.229 0.000 1.237 198 G CA -0.426 44.610 45.100 -0.107 0.000 0.986 198 G HN 0.211 nan 8.290 nan 0.000 0.494 199 L N -0.980 120.073 121.223 -0.284 0.000 2.431 199 L HA 0.780 5.133 4.340 0.022 0.000 0.266 199 L C -1.753 175.035 176.870 -0.136 0.000 0.978 199 L CA -0.994 53.640 54.840 -0.344 0.000 0.822 199 L CB 2.022 43.714 42.059 -0.612 0.000 1.310 199 L HN 0.450 nan 8.230 nan 0.000 0.409 200 F N 4.895 124.719 119.950 -0.210 0.000 2.532 200 F HA 0.780 5.321 4.527 0.023 0.000 0.321 200 F C -0.990 174.742 175.800 -0.112 0.000 1.089 200 F CA -0.603 57.314 58.000 -0.138 0.000 0.926 200 F CB 1.550 40.490 39.000 -0.100 0.000 1.168 200 F HN 0.337 nan 8.300 nan 0.000 0.459 201 I N 4.050 124.186 120.570 -0.723 0.000 2.533 201 I HA 0.217 4.400 4.170 0.022 0.000 0.290 201 I C -1.299 174.523 176.117 -0.492 0.000 1.056 201 I CA -0.894 60.145 61.300 -0.435 0.000 1.057 201 I CB 1.861 39.657 38.000 -0.341 0.000 1.240 201 I HN 0.427 nan 8.210 nan 0.000 0.423 202 D N 8.586 128.895 120.400 -0.151 0.000 2.336 202 D HA 0.198 4.850 4.640 0.022 0.000 0.249 202 D C -1.599 174.652 176.300 -0.082 0.000 1.213 202 D CA -2.130 51.837 54.000 -0.055 0.000 0.870 202 D CB 1.574 42.394 40.800 0.034 0.000 1.076 202 D HN 0.217 nan 8.370 nan 0.000 0.483 203 P HA -0.076 nan 4.420 nan 0.000 0.224 203 P C 1.031 178.306 177.300 -0.041 0.000 1.157 203 P CA 0.517 63.570 63.100 -0.077 0.000 0.799 203 P CB 0.725 32.377 31.700 -0.080 0.000 0.809 204 E N 1.336 121.522 120.200 -0.024 0.000 2.028 204 E HA -0.079 4.284 4.350 0.022 0.000 0.191 204 E C 2.022 178.615 176.600 -0.010 0.000 0.988 204 E CA 1.612 58.005 56.400 -0.012 0.000 0.799 204 E CB -1.103 28.596 29.700 -0.001 0.000 0.755 204 E HN 0.102 nan 8.360 nan 0.000 0.447 205 A N 0.076 122.892 122.820 -0.006 0.000 2.208 205 A HA 0.050 4.383 4.320 0.022 0.000 0.209 205 A C 0.070 177.648 177.584 -0.011 0.000 1.161 205 A CA 0.773 52.808 52.037 -0.003 0.000 0.782 205 A CB -0.401 18.602 19.000 0.007 0.000 0.816 205 A HN 0.370 nan 8.150 nan 0.000 0.477 206 E N -0.058 120.128 120.200 -0.024 0.000 2.389 206 E HA -0.151 4.212 4.350 0.022 0.000 0.243 206 E C -0.579 176.004 176.600 -0.029 0.000 1.154 206 E CA 0.493 56.874 56.400 -0.033 0.000 0.723 206 E CB -2.243 27.442 29.700 -0.024 0.000 1.261 206 E HN 0.648 nan 8.360 nan 0.000 0.390 207 S N -1.107 114.577 115.700 -0.028 0.000 2.564 207 S HA 0.631 5.114 4.470 0.022 0.000 0.274 207 S C 0.271 174.861 174.600 -0.018 0.000 1.124 207 S CA -0.663 57.528 58.200 -0.015 0.000 0.869 207 S CB 2.062 65.265 63.200 0.005 0.000 1.105 207 S HN 0.495 nan 8.310 nan 0.000 0.472 208 V N 0.249 120.157 119.914 -0.009 0.000 3.332 208 V HA 0.320 4.453 4.120 0.022 0.000 0.305 208 V C 1.143 177.265 176.094 0.047 0.000 1.114 208 V CA 0.360 62.665 62.300 0.008 0.000 1.194 208 V CB 0.316 32.145 31.823 0.009 0.000 1.027 208 V HN 1.210 nan 8.190 nan 0.000 0.492 209 V N 1.205 121.169 119.914 0.084 0.000 3.643 209 V HA 0.422 4.555 4.120 0.022 0.000 0.280 209 V C 0.675 176.800 176.094 0.052 0.000 1.351 209 V CA 0.709 63.063 62.300 0.090 0.000 1.073 209 V CB -1.065 30.852 31.823 0.157 0.000 0.863 209 V HN 0.918 nan 8.190 nan 0.000 0.436 210 I N -2.761 117.837 120.570 0.046 0.000 2.646 210 I HA 0.606 4.789 4.170 0.022 0.000 0.299 210 I C 0.949 177.097 176.117 0.052 0.000 1.036 210 I CA -0.924 60.402 61.300 0.042 0.000 1.074 210 I CB 2.297 40.317 38.000 0.034 0.000 1.258 210 I HN -0.086 nan 8.210 nan 0.000 0.430 211 K N 2.935 123.364 120.400 0.049 0.000 2.103 211 K HA 0.230 4.563 4.320 0.022 0.000 0.204 211 K C -1.560 175.072 176.600 0.053 0.000 1.052 211 K CA 0.419 56.735 56.287 0.047 0.000 0.945 211 K CB -0.839 31.684 32.500 0.039 0.000 0.722 211 K HN 0.566 nan 8.250 nan 0.000 0.443 212 P HA 0.021 nan 4.420 nan 0.000 0.269 212 P C -1.097 176.248 177.300 0.075 0.000 1.209 212 P CA 0.393 63.525 63.100 0.054 0.000 0.776 212 P CB 0.651 32.381 31.700 0.050 0.000 0.876 213 K N 1.490 121.926 120.400 0.059 0.000 3.035 213 K HA -0.256 4.077 4.320 0.022 0.000 0.262 213 K C -0.235 176.454 176.600 0.148 0.000 1.024 213 K CA 0.799 57.122 56.287 0.060 0.000 0.748 213 K CB -1.635 30.904 32.500 0.065 0.000 1.247 213 K HN 0.609 nan 8.250 nan 0.000 0.482 214 D N -2.018 118.463 120.400 0.136 0.000 2.911 214 D HA -0.232 4.421 4.640 0.022 0.000 0.227 214 D C 0.859 177.323 176.300 0.272 0.000 1.164 214 D CA 1.870 55.984 54.000 0.189 0.000 0.782 214 D CB -1.298 39.613 40.800 0.185 0.000 1.094 214 D HN 0.855 nan 8.370 nan 0.000 0.425 215 G N -1.052 107.871 108.800 0.206 0.000 2.213 215 G HA2 -0.297 3.676 3.960 0.022 0.000 0.226 215 G HA3 -0.297 3.676 3.960 0.022 0.000 0.226 215 G C 0.155 175.096 174.900 0.068 0.000 0.992 215 G CA -0.088 45.073 45.100 0.101 0.000 0.632 215 G HN 0.290 nan 8.290 nan 0.000 0.511 216 F N 2.047 122.000 119.950 0.006 0.000 2.472 216 F HA 0.552 5.092 4.527 0.021 0.000 0.364 216 F C 1.123 176.924 175.800 0.000 0.000 1.090 216 F CA 0.785 58.786 58.000 0.001 0.000 1.188 216 F CB 1.445 40.444 39.000 -0.002 0.000 1.105 216 F HN 0.343 nan 8.300 nan 0.000 0.536 217 G N 1.526 110.388 108.800 0.104 0.000 2.690 217 G HA2 0.516 4.488 3.960 0.022 0.000 0.291 217 G HA3 0.516 4.488 3.960 0.022 0.000 0.291 217 G C -0.661 174.258 174.900 0.032 0.000 1.403 217 G CA -0.783 44.353 45.100 0.060 0.000 0.864 217 G HN 0.827 nan 8.290 nan 0.000 0.480 218 G N -0.168 108.651 108.800 0.031 0.000 2.340 218 G HA2 0.433 4.406 3.960 0.022 0.000 0.245 218 G HA3 0.433 4.406 3.960 0.022 0.000 0.245 218 G C -0.030 174.872 174.900 0.003 0.000 1.294 218 G CA -0.144 44.973 45.100 0.029 0.000 0.896 218 G HN 0.452 nan 8.290 nan 0.000 0.522 219 I N 1.882 122.455 120.570 0.005 0.000 2.412 219 I HA 0.596 4.779 4.170 0.022 0.000 0.296 219 I C 0.813 176.966 176.117 0.060 0.000 0.987 219 I CA -0.360 60.929 61.300 -0.019 0.000 1.180 219 I CB 0.950 38.880 38.000 -0.116 0.000 1.340 219 I HN 0.577 nan 8.210 nan 0.000 0.455 220 G N 2.285 111.144 108.800 0.098 0.000 2.798 220 G HA2 0.742 4.715 3.960 0.022 0.000 0.286 220 G HA3 0.742 4.715 3.960 0.022 0.000 0.286 220 G C -0.251 174.762 174.900 0.189 0.000 1.389 220 G CA -0.211 44.972 45.100 0.139 0.000 0.894 220 G HN 1.034 nan 8.290 nan 0.000 0.488 221 G N -0.965 107.924 108.800 0.147 0.000 2.527 221 G HA2 0.272 4.245 3.960 0.022 0.000 0.227 221 G HA3 0.272 4.245 3.960 0.022 0.000 0.227 221 G C 1.387 176.346 174.900 0.097 0.000 1.291 221 G CA 1.128 46.292 45.100 0.107 0.000 0.904 221 G HN 1.970 nan 8.290 nan 0.000 0.577 222 A N -1.508 121.316 122.820 0.006 0.000 1.908 222 A HA 0.065 4.398 4.320 0.022 0.000 0.218 222 A C 2.113 179.715 177.584 0.031 0.000 1.181 222 A CA 2.745 54.768 52.037 -0.023 0.000 0.627 222 A CB -0.752 18.180 19.000 -0.114 0.000 0.818 222 A HN 1.208 nan 8.150 nan 0.000 0.445 223 Y N 0.179 120.504 120.300 0.041 0.000 2.172 223 Y HA -0.272 4.290 4.550 0.021 0.000 0.280 223 Y C 2.103 178.047 175.900 0.074 0.000 1.209 223 Y CA 1.887 60.019 58.100 0.054 0.000 1.171 223 Y CB -0.519 37.972 38.460 0.052 0.000 0.965 223 Y HN 0.594 nan 8.280 nan 0.000 0.520 224 I N -2.902 117.818 120.570 0.251 0.000 4.018 224 I HA 0.179 4.362 4.170 0.022 0.000 0.337 224 I C 1.900 178.114 176.117 0.162 0.000 1.327 224 I CA 0.253 61.676 61.300 0.205 0.000 1.100 224 I CB -0.067 38.049 38.000 0.194 0.000 1.025 224 I HN -0.076 nan 8.210 nan 0.000 0.396 225 K N 2.114 122.589 120.400 0.125 0.000 2.097 225 K HA -0.016 4.317 4.320 0.022 0.000 0.206 225 K C -0.582 176.053 176.600 0.058 0.000 1.049 225 K CA 1.609 57.944 56.287 0.078 0.000 0.933 225 K CB -0.793 31.726 32.500 0.031 0.000 0.717 225 K HN 0.285 nan 8.250 nan 0.000 0.442 226 P HA -0.118 nan 4.420 nan 0.000 0.215 226 P C 0.836 178.197 177.300 0.102 0.000 1.153 226 P CA 1.511 64.655 63.100 0.074 0.000 0.853 226 P CB 0.029 31.784 31.700 0.091 0.000 0.788 227 T N -1.138 113.504 114.554 0.147 0.000 2.821 227 T HA -0.059 4.304 4.350 0.022 0.000 0.267 227 T C 1.840 176.621 174.700 0.134 0.000 1.046 227 T CA 1.478 63.672 62.100 0.157 0.000 1.139 227 T CB -0.745 68.258 68.868 0.224 0.000 0.871 227 T HN 0.041 nan 8.240 nan 0.000 0.454 228 A N 1.262 124.173 122.820 0.152 0.000 1.872 228 A HA 0.125 4.458 4.320 0.022 0.000 0.214 228 A C 2.268 179.989 177.584 0.227 0.000 1.187 228 A CA 0.863 53.028 52.037 0.213 0.000 0.614 228 A CB -0.804 18.361 19.000 0.275 0.000 0.826 228 A HN 0.432 nan 8.150 nan 0.000 0.442 229 L N -0.448 120.833 121.223 0.096 0.000 2.013 229 L HA -0.283 4.070 4.340 0.022 0.000 0.212 229 L C 3.102 179.997 176.870 0.041 0.000 1.073 229 L CA 1.379 56.224 54.840 0.007 0.000 0.753 229 L CB -0.663 41.335 42.059 -0.102 0.000 0.890 229 L HN 0.453 nan 8.230 nan 0.000 0.432 230 A N -0.146 122.701 122.820 0.046 0.000 1.902 230 A HA -0.216 4.117 4.320 0.022 0.000 0.217 230 A C 2.100 179.655 177.584 -0.048 0.000 1.181 230 A CA 1.921 53.960 52.037 0.003 0.000 0.623 230 A CB -0.641 18.394 19.000 0.059 0.000 0.818 230 A HN 0.504 nan 8.150 nan 0.000 0.443 231 N N -0.131 118.634 118.700 0.108 0.000 2.216 231 N HA -0.095 4.657 4.740 0.022 0.000 0.183 231 N C 1.759 177.406 175.510 0.228 0.000 1.017 231 N CA 1.436 54.626 53.050 0.233 0.000 0.861 231 N CB -0.143 38.602 38.487 0.429 0.000 0.986 231 N HN 0.285 nan 8.380 nan 0.000 0.428 232 V N 1.696 121.742 119.914 0.220 0.000 2.261 232 V HA -0.226 3.906 4.120 0.022 0.000 0.246 232 V C 2.518 178.698 176.094 0.143 0.000 1.047 232 V CA 1.567 64.001 62.300 0.223 0.000 1.015 232 V CB -0.423 31.531 31.823 0.219 0.000 0.642 232 V HN 0.190 nan 8.190 nan 0.000 0.446 233 R N 0.822 121.342 120.500 0.033 0.000 2.091 233 R HA -0.114 4.239 4.340 0.022 0.000 0.238 233 R C 2.142 178.409 176.300 -0.054 0.000 1.136 233 R CA 2.002 58.102 56.100 0.000 0.000 0.959 233 R CB -1.014 29.257 30.300 -0.049 0.000 0.856 233 R HN 0.469 nan 8.270 nan 0.000 0.437 234 A N -0.743 121.892 122.820 -0.309 0.000 1.902 234 A HA -0.086 4.247 4.320 0.022 0.000 0.217 234 A C 2.032 179.355 177.584 -0.435 0.000 1.181 234 A CA 1.375 53.030 52.037 -0.637 0.000 0.623 234 A CB -0.691 17.298 19.000 -1.684 0.000 0.818 234 A HN 0.364 nan 8.150 nan 0.000 0.443 235 F N -2.081 117.815 119.950 -0.091 0.000 2.259 235 F HA -0.036 4.504 4.527 0.022 0.000 0.298 235 F C 2.101 177.960 175.800 0.098 0.000 1.088 235 F CA 0.827 58.872 58.000 0.075 0.000 1.358 235 F CB -0.863 38.248 39.000 0.184 0.000 1.040 235 F HN 0.400 nan 8.300 nan 0.000 0.505 236 Y N 1.403 121.797 120.300 0.157 0.000 2.151 236 Y HA -0.294 4.269 4.550 0.021 0.000 0.284 236 Y C 2.600 178.534 175.900 0.057 0.000 1.166 236 Y CA 2.092 60.252 58.100 0.098 0.000 1.163 236 Y CB -0.905 37.581 38.460 0.043 0.000 0.974 236 Y HN 0.108 nan 8.280 nan 0.000 0.511 237 T N -2.779 111.776 114.554 0.001 0.000 3.129 237 T HA 0.194 4.557 4.350 0.022 0.000 0.251 237 T C 1.509 176.161 174.700 -0.081 0.000 1.117 237 T CA 0.288 62.328 62.100 -0.100 0.000 1.034 237 T CB 0.004 68.849 68.868 -0.040 0.000 0.968 237 T HN 0.333 nan 8.240 nan 0.000 0.526 238 R N -0.404 120.081 120.500 -0.026 0.000 2.383 238 R HA 0.420 4.773 4.340 0.022 0.000 0.205 238 R C 0.062 176.390 176.300 0.046 0.000 0.875 238 R CA -0.194 55.914 56.100 0.013 0.000 1.039 238 R CB 0.298 30.628 30.300 0.050 0.000 1.267 238 R HN 0.308 nan 8.270 nan 0.000 0.635 239 L N 3.969 125.245 121.223 0.089 0.000 2.367 239 L HA 0.128 4.481 4.340 0.022 0.000 0.275 239 L C 0.291 177.155 176.870 -0.009 0.000 1.129 239 L CA -0.325 54.558 54.840 0.072 0.000 0.839 239 L CB 0.640 42.773 42.059 0.123 0.000 1.133 239 L HN 0.114 nan 8.230 nan 0.000 0.453 240 K N 4.804 125.195 120.400 -0.015 0.000 2.550 240 K HA -0.014 4.319 4.320 0.022 0.000 0.280 240 K C -1.812 174.770 176.600 -0.029 0.000 0.987 240 K CA -0.824 55.441 56.287 -0.036 0.000 1.048 240 K CB 0.347 32.823 32.500 -0.039 0.000 0.879 240 K HN 0.327 nan 8.250 nan 0.000 0.491 241 P HA -0.154 nan 4.420 nan 0.000 0.222 241 P C 0.246 177.544 177.300 -0.004 0.000 1.147 241 P CA 1.106 64.191 63.100 -0.026 0.000 0.790 241 P CB 0.221 31.897 31.700 -0.040 0.000 0.780 242 E N 0.613 120.803 120.200 -0.017 0.000 2.097 242 E HA -0.101 4.262 4.350 0.022 0.000 0.196 242 E C 1.054 177.653 176.600 -0.001 0.000 1.000 242 E CA 0.745 57.133 56.400 -0.020 0.000 0.804 242 E CB -0.890 28.790 29.700 -0.033 0.000 0.740 242 E HN 0.404 nan 8.360 nan 0.000 0.454 243 I N 2.210 122.792 120.570 0.021 0.000 2.294 243 I HA 0.045 4.228 4.170 0.022 0.000 0.295 243 I C 0.506 176.698 176.117 0.124 0.000 1.098 243 I CA -0.261 61.077 61.300 0.063 0.000 1.277 243 I CB 0.317 38.350 38.000 0.055 0.000 1.434 243 I HN 0.024 nan 8.210 nan 0.000 0.498 244 Q N 5.600 125.496 119.800 0.159 0.000 2.189 244 Q HA 0.653 5.006 4.340 0.022 0.000 0.193 244 Q C -0.575 175.665 176.000 0.400 0.000 1.034 244 Q CA -0.594 55.377 55.803 0.280 0.000 1.062 244 Q CB 1.757 30.658 28.738 0.272 0.000 1.118 244 Q HN 0.533 nan 8.270 nan 0.000 0.569 245 I N 0.729 121.560 120.570 0.435 0.000 2.569 245 I HA 0.363 4.546 4.170 0.022 0.000 0.290 245 I C -1.023 175.181 176.117 0.144 0.000 1.088 245 I CA -0.525 60.964 61.300 0.315 0.000 1.047 245 I CB 1.839 39.996 38.000 0.261 0.000 1.237 245 I HN 0.393 nan 8.210 nan 0.000 0.421 246 I N 4.324 124.924 120.570 0.050 0.000 2.392 246 I HA 0.447 4.630 4.170 0.022 0.000 0.295 246 I C 0.570 176.610 176.117 -0.127 0.000 0.985 246 I CA -0.486 60.699 61.300 -0.191 0.000 1.221 246 I CB 1.777 39.588 38.000 -0.316 0.000 1.366 246 I HN 0.624 nan 8.210 nan 0.000 0.467 247 G N 3.663 112.307 108.800 -0.260 0.000 2.335 247 G HA2 0.594 4.567 3.960 0.022 0.000 0.314 247 G HA3 0.594 4.567 3.960 0.022 0.000 0.314 247 G C -0.639 173.957 174.900 -0.508 0.000 1.129 247 G CA -0.152 44.689 45.100 -0.433 0.000 0.912 247 G HN 0.538 nan 8.290 nan 0.000 0.443 248 T N 0.278 114.641 114.554 -0.319 0.000 2.928 248 T HA 0.761 5.124 4.350 0.022 0.000 0.296 248 T C -0.040 174.677 174.700 0.028 0.000 1.000 248 T CA 0.040 62.058 62.100 -0.137 0.000 0.989 248 T CB 1.811 70.651 68.868 -0.045 0.000 1.005 248 T HN 1.571 nan 8.240 nan 0.000 0.442 249 G N 0.578 109.461 108.800 0.138 0.000 2.414 249 G HA2 0.458 4.431 3.960 0.022 0.000 0.213 249 G HA3 0.458 4.431 3.960 0.022 0.000 0.213 249 G C 0.490 175.547 174.900 0.261 0.000 1.444 249 G CA 0.012 45.233 45.100 0.203 0.000 1.076 249 G HN 1.451 nan 8.290 nan 0.000 0.638 250 G N 0.279 109.182 108.800 0.171 0.000 2.147 250 G HA2 -0.198 3.775 3.960 0.022 0.000 0.244 250 G HA3 -0.198 3.775 3.960 0.022 0.000 0.244 250 G C 0.470 175.443 174.900 0.122 0.000 1.005 250 G CA 0.487 45.665 45.100 0.129 0.000 0.713 250 G HN 1.451 nan 8.290 nan 0.000 0.515 251 I N 0.273 120.935 120.570 0.153 0.000 2.337 251 I HA 0.382 4.565 4.170 0.022 0.000 0.291 251 I C 1.123 177.274 176.117 0.056 0.000 1.046 251 I CA 0.223 61.611 61.300 0.147 0.000 1.324 251 I CB 1.378 39.510 38.000 0.219 0.000 1.409 251 I HN 0.342 nan 8.210 nan 0.000 0.494 252 E N 3.520 123.736 120.200 0.027 0.000 2.583 252 E HA 0.040 4.403 4.350 0.022 0.000 0.204 252 E C 0.261 176.832 176.600 -0.048 0.000 0.860 252 E CA 0.171 56.553 56.400 -0.030 0.000 1.473 252 E CB 0.803 30.489 29.700 -0.023 0.000 1.469 252 E HN 0.718 nan 8.360 nan 0.000 0.788 253 T N -3.425 111.124 114.554 -0.008 0.000 2.910 253 T HA 0.520 4.883 4.350 0.022 0.000 0.287 253 T C 1.246 175.968 174.700 0.037 0.000 1.050 253 T CA -0.236 61.858 62.100 -0.011 0.000 1.011 253 T CB 1.309 70.175 68.868 -0.003 0.000 1.195 253 T HN 0.011 nan 8.240 nan 0.000 0.540 254 G N -0.486 108.335 108.800 0.035 0.000 2.442 254 G HA2 -0.226 3.747 3.960 0.022 0.000 0.219 254 G HA3 -0.226 3.747 3.960 0.022 0.000 0.219 254 G C 1.280 176.272 174.900 0.153 0.000 1.141 254 G CA 1.052 46.216 45.100 0.106 0.000 0.763 254 G HN 0.830 nan 8.290 nan 0.000 0.554 255 Q N 0.227 120.083 119.800 0.093 0.000 2.079 255 Q HA -0.130 4.222 4.340 0.022 0.000 0.200 255 Q C 1.971 178.074 176.000 0.171 0.000 0.974 255 Q CA 1.601 57.477 55.803 0.121 0.000 0.840 255 Q CB -0.155 28.614 28.738 0.052 0.000 0.898 255 Q HN 0.396 nan 8.270 nan 0.000 0.430 256 D N 0.431 120.905 120.400 0.123 0.000 2.097 256 D HA -0.150 4.503 4.640 0.022 0.000 0.195 256 D C 1.748 178.159 176.300 0.185 0.000 0.989 256 D CA 1.399 55.462 54.000 0.106 0.000 0.827 256 D CB -0.285 40.572 40.800 0.095 0.000 0.966 256 D HN 0.375 nan 8.370 nan 0.000 0.456 257 A N 0.697 123.686 122.820 0.282 0.000 1.902 257 A HA -0.185 4.148 4.320 0.022 0.000 0.217 257 A C 2.111 179.906 177.584 0.352 0.000 1.181 257 A CA 1.034 53.304 52.037 0.387 0.000 0.623 257 A CB -1.035 18.313 19.000 0.580 0.000 0.818 257 A HN 0.200 nan 8.150 nan 0.000 0.443 258 F N 1.081 121.140 119.950 0.181 0.000 2.091 258 F HA -0.207 4.331 4.527 0.019 0.000 0.299 258 F C 2.213 178.093 175.800 0.133 0.000 1.103 258 F CA 2.280 60.375 58.000 0.158 0.000 1.228 258 F CB -0.457 38.561 39.000 0.030 0.000 0.984 258 F HN 0.402 nan 8.300 nan 0.000 0.477 259 E N -1.145 119.094 120.200 0.065 0.000 2.058 259 E HA -0.268 4.095 4.350 0.022 0.000 0.194 259 E C 2.222 178.746 176.600 -0.128 0.000 0.997 259 E CA 1.500 57.844 56.400 -0.094 0.000 0.801 259 E CB -0.455 29.201 29.700 -0.073 0.000 0.746 259 E HN 0.499 nan 8.360 nan 0.000 0.450 260 H N 0.422 119.474 119.070 -0.030 0.000 2.352 260 H HA -0.097 4.473 4.556 0.023 0.000 0.299 260 H C 2.311 177.539 175.328 -0.166 0.000 1.097 260 H CA 1.171 57.178 56.048 -0.069 0.000 1.311 260 H CB -0.166 29.584 29.762 -0.021 0.000 1.377 260 H HN 0.148 nan 8.280 nan 0.000 0.504 261 L N -0.270 120.943 121.223 -0.018 0.000 2.093 261 L HA -0.162 4.191 4.340 0.022 0.000 0.208 261 L C 2.521 179.166 176.870 -0.374 0.000 1.085 261 L CA 0.326 55.045 54.840 -0.203 0.000 0.755 261 L CB -0.371 41.645 42.059 -0.072 0.000 0.904 261 L HN 0.127 nan 8.230 nan 0.000 0.435 262 L N -0.513 120.544 121.223 -0.278 0.000 2.131 262 L HA -0.212 4.141 4.340 0.022 0.000 0.210 262 L C 2.426 179.093 176.870 -0.338 0.000 1.092 262 L CA 1.524 56.183 54.840 -0.303 0.000 0.759 262 L CB -0.699 41.151 42.059 -0.349 0.000 0.903 262 L HN 0.331 nan 8.230 nan 0.000 0.435 263 C N -0.657 118.460 119.300 -0.305 0.000 2.446 263 C HA 0.304 4.777 4.460 0.022 0.000 0.279 263 C C 1.781 176.421 174.990 -0.583 0.000 1.366 263 C CA 0.663 59.507 59.018 -0.289 0.000 1.763 263 C CB -1.167 26.491 27.740 -0.137 0.000 1.929 263 C HN 0.810 nan 8.230 nan 0.000 0.509 264 G N -0.708 107.598 108.800 -0.824 0.000 2.155 264 G HA2 0.166 4.139 3.960 0.022 0.000 0.130 264 G HA3 0.166 4.139 3.960 0.022 0.000 0.130 264 G C -0.035 174.481 174.900 -0.641 0.000 1.027 264 G CA -0.014 44.239 45.100 -1.413 0.000 0.705 264 G HN 0.767 nan 8.290 nan 0.000 0.496 265 A N -0.177 122.423 122.820 -0.366 0.000 2.388 265 A HA 0.765 5.098 4.320 0.022 0.000 0.257 265 A C 1.257 178.779 177.584 -0.103 0.000 1.095 265 A CA 1.300 53.252 52.037 -0.141 0.000 0.791 265 A CB 0.693 19.614 19.000 -0.131 0.000 1.029 265 A HN 0.503 nan 8.150 nan 0.000 0.489 266 T N 1.648 116.199 114.554 -0.004 0.000 3.045 266 T HA 0.182 4.545 4.350 0.022 0.000 0.239 266 T C 0.816 175.364 174.700 -0.253 0.000 1.008 266 T CA 0.457 62.567 62.100 0.018 0.000 1.143 266 T CB -0.092 68.919 68.868 0.239 0.000 0.894 266 T HN 0.590 nan 8.240 nan 0.000 0.451 267 M N 1.148 120.435 119.600 -0.521 0.000 2.613 267 M HA 0.559 5.052 4.480 0.022 0.000 0.301 267 M C -0.856 175.163 176.300 -0.469 0.000 1.205 267 M CA -0.763 54.150 55.300 -0.646 0.000 0.950 267 M CB 1.068 33.039 32.600 -1.049 0.000 1.585 267 M HN 0.055 nan 8.290 nan 0.000 0.490 268 L N 1.114 122.092 121.223 -0.407 0.000 2.438 268 L HA 0.446 4.799 4.340 0.022 0.000 0.270 268 L C -0.721 176.077 176.870 -0.119 0.000 0.972 268 L CA -0.541 54.152 54.840 -0.246 0.000 0.831 268 L CB 2.360 44.313 42.059 -0.176 0.000 1.273 268 L HN 0.648 nan 8.230 nan 0.000 0.405 269 Q N 3.615 123.351 119.800 -0.106 0.000 2.309 269 Q HA 0.660 5.013 4.340 0.022 0.000 0.264 269 Q C -1.079 174.954 176.000 0.056 0.000 1.008 269 Q CA -0.601 55.191 55.803 -0.018 0.000 0.853 269 Q CB 3.276 31.964 28.738 -0.083 0.000 1.314 269 Q HN 0.496 nan 8.270 nan 0.000 0.448 270 I N 1.349 121.981 120.570 0.105 0.000 2.389 270 I HA 0.369 4.552 4.170 0.022 0.000 0.288 270 I C 0.486 176.632 176.117 0.049 0.000 0.999 270 I CA -0.345 60.989 61.300 0.058 0.000 1.129 270 I CB 1.653 39.635 38.000 -0.030 0.000 1.288 270 I HN 0.830 nan 8.210 nan 0.000 0.444 271 G N 2.911 111.739 108.800 0.047 0.000 2.529 271 G HA2 0.012 3.985 3.960 0.022 0.000 0.220 271 G HA3 0.012 3.985 3.960 0.022 0.000 0.220 271 G C 1.054 175.995 174.900 0.068 0.000 1.976 271 G CA 0.484 45.615 45.100 0.052 0.000 0.789 271 G HN 0.440 nan 8.290 nan 0.000 0.695 272 T N 2.120 116.735 114.554 0.101 0.000 2.620 272 T HA -0.228 4.135 4.350 0.022 0.000 0.267 272 T C 2.647 177.414 174.700 0.111 0.000 1.044 272 T CA 2.476 64.668 62.100 0.154 0.000 1.161 272 T CB -0.599 68.348 68.868 0.133 0.000 0.862 272 T HN 0.436 nan 8.240 nan 0.000 0.438 273 A N 0.612 123.455 122.820 0.039 0.000 1.969 273 A HA 0.034 4.367 4.320 0.022 0.000 0.218 273 A C 2.237 179.784 177.584 -0.062 0.000 1.169 273 A CA 1.300 53.325 52.037 -0.019 0.000 0.635 273 A CB -0.634 18.334 19.000 -0.053 0.000 0.810 273 A HN 0.444 nan 8.150 nan 0.000 0.445 274 L N -0.962 120.221 121.223 -0.066 0.000 2.056 274 L HA -0.133 4.220 4.340 0.022 0.000 0.207 274 L C 2.256 179.124 176.870 -0.004 0.000 1.078 274 L CA 2.518 57.307 54.840 -0.086 0.000 0.749 274 L CB -0.863 41.157 42.059 -0.065 0.000 0.901 274 L HN 0.612 nan 8.230 nan 0.000 0.433 275 H N -0.275 118.743 119.070 -0.086 0.000 2.353 275 H HA -0.206 4.362 4.556 0.021 0.000 0.298 275 H C 1.943 177.191 175.328 -0.134 0.000 1.103 275 H CA 1.938 57.899 56.048 -0.146 0.000 1.293 275 H CB 0.349 30.016 29.762 -0.158 0.000 1.372 275 H HN 0.392 nan 8.280 nan 0.000 0.501 276 K N -0.130 120.229 120.400 -0.069 0.000 2.076 276 K HA -0.098 4.235 4.320 0.022 0.000 0.204 276 K C 2.069 178.593 176.600 -0.126 0.000 1.051 276 K CA 1.189 57.405 56.287 -0.118 0.000 0.949 276 K CB 0.160 32.632 32.500 -0.046 0.000 0.726 276 K HN 0.355 nan 8.250 nan 0.000 0.443 277 E N -0.454 119.682 120.200 -0.107 0.000 2.340 277 E HA 0.063 4.426 4.350 0.022 0.000 0.198 277 E C 0.233 176.777 176.600 -0.093 0.000 0.961 277 E CA 0.395 56.734 56.400 -0.101 0.000 0.905 277 E CB 0.665 30.299 29.700 -0.110 0.000 0.884 277 E HN 0.306 nan 8.360 nan 0.000 0.491 278 G N 0.632 109.375 108.800 -0.095 0.000 2.757 278 G HA2 -0.190 3.783 3.960 0.022 0.000 0.638 278 G HA3 -0.190 3.783 3.960 0.022 0.000 0.638 278 G C -2.196 172.722 174.900 0.030 0.000 1.344 278 G CA -0.368 44.707 45.100 -0.042 0.000 0.855 278 G HN 0.043 nan 8.290 nan 0.000 0.537 279 P HA 0.072 nan 4.420 nan 0.000 0.225 279 P C 2.009 179.414 177.300 0.175 0.000 1.148 279 P CA 2.171 65.424 63.100 0.254 0.000 0.779 279 P CB -0.058 31.801 31.700 0.264 0.000 0.780 280 A N -0.378 122.483 122.820 0.068 0.000 2.131 280 A HA -0.191 4.142 4.320 0.022 0.000 0.220 280 A C 2.072 179.637 177.584 -0.032 0.000 1.158 280 A CA 0.952 53.008 52.037 0.032 0.000 0.665 280 A CB -1.671 17.331 19.000 0.003 0.000 0.795 280 A HN 0.243 nan 8.150 nan 0.000 0.460 281 I N -1.724 118.761 120.570 -0.141 0.000 2.335 281 I HA -0.265 3.918 4.170 0.022 0.000 0.251 281 I C 1.985 177.916 176.117 -0.311 0.000 1.129 281 I CA 1.573 62.700 61.300 -0.288 0.000 1.402 281 I CB -0.114 37.615 38.000 -0.453 0.000 1.069 281 I HN 0.355 nan 8.210 nan 0.000 0.424 282 F N 0.952 120.844 119.950 -0.097 0.000 2.146 282 F HA -0.194 4.358 4.527 0.042 0.000 0.298 282 F C 2.220 177.948 175.800 -0.121 0.000 1.096 282 F CA 1.799 59.715 58.000 -0.141 0.000 1.275 282 F CB -0.854 38.121 39.000 -0.042 0.000 1.008 282 F HN 0.193 nan 8.300 nan 0.000 0.480 283 D N 0.190 120.658 120.400 0.113 0.000 2.117 283 D HA -0.211 4.442 4.640 0.022 0.000 0.197 283 D C 2.379 178.680 176.300 0.002 0.000 0.987 283 D CA 1.364 55.401 54.000 0.062 0.000 0.829 283 D CB -0.116 40.716 40.800 0.053 0.000 0.961 283 D HN 0.120 nan 8.370 nan 0.000 0.460 284 R N -0.047 120.426 120.500 -0.046 0.000 2.066 284 R HA -0.064 4.289 4.340 0.022 0.000 0.232 284 R C 2.538 178.783 176.300 -0.093 0.000 1.131 284 R CA 1.292 57.352 56.100 -0.066 0.000 0.955 284 R CB -0.487 29.763 30.300 -0.084 0.000 0.851 284 R HN 0.358 nan 8.270 nan 0.000 0.432 285 I N 0.440 120.899 120.570 -0.185 0.000 2.500 285 I HA -0.162 4.021 4.170 0.022 0.000 0.252 285 I C 1.943 177.942 176.117 -0.198 0.000 1.142 285 I CA 0.748 61.892 61.300 -0.259 0.000 1.451 285 I CB 0.072 37.775 38.000 -0.494 0.000 1.093 285 I HN 0.281 nan 8.210 nan 0.000 0.430 286 I N 1.035 121.515 120.570 -0.150 0.000 2.118 286 I HA -0.387 3.796 4.170 0.022 0.000 0.241 286 I C 2.402 178.592 176.117 0.121 0.000 1.070 286 I CA 1.718 63.096 61.300 0.130 0.000 1.327 286 I CB -0.356 37.757 38.000 0.188 0.000 1.034 286 I HN 0.157 nan 8.210 nan 0.000 0.405 287 K N 0.403 120.837 120.400 0.056 0.000 2.097 287 K HA -0.195 4.138 4.320 0.022 0.000 0.206 287 K C 1.988 178.607 176.600 0.032 0.000 1.049 287 K CA 1.406 57.720 56.287 0.044 0.000 0.933 287 K CB -0.075 32.438 32.500 0.021 0.000 0.717 287 K HN 0.354 nan 8.250 nan 0.000 0.442 288 E N 0.451 120.659 120.200 0.014 0.000 2.077 288 E HA -0.199 4.164 4.350 0.022 0.000 0.193 288 E C 1.874 178.495 176.600 0.035 0.000 0.989 288 E CA 0.837 57.241 56.400 0.007 0.000 0.800 288 E CB -0.023 29.670 29.700 -0.011 0.000 0.746 288 E HN 0.092 nan 8.360 nan 0.000 0.452 289 L N 1.628 122.917 121.223 0.109 0.000 2.027 289 L HA -0.158 4.195 4.340 0.022 0.000 0.206 289 L C 1.858 178.795 176.870 0.112 0.000 1.074 289 L CA 1.817 56.757 54.840 0.167 0.000 0.745 289 L CB -0.308 41.962 42.059 0.352 0.000 0.898 289 L HN 0.037 nan 8.230 nan 0.000 0.433 290 E N -0.719 119.555 120.200 0.122 0.000 2.085 290 E HA -0.298 4.065 4.350 0.022 0.000 0.194 290 E C 1.989 178.610 176.600 0.035 0.000 0.994 290 E CA 1.357 57.815 56.400 0.097 0.000 0.801 290 E CB -0.053 29.704 29.700 0.095 0.000 0.743 290 E HN 0.485 nan 8.360 nan 0.000 0.453 291 E N 1.017 121.220 120.200 0.005 0.000 2.208 291 E HA -0.112 4.251 4.350 0.022 0.000 0.193 291 E C 1.739 178.286 176.600 -0.089 0.000 0.988 291 E CA 0.747 57.127 56.400 -0.033 0.000 0.828 291 E CB -0.130 29.551 29.700 -0.032 0.000 0.763 291 E HN 0.265 nan 8.360 nan 0.000 0.478 292 I N -0.207 120.287 120.570 -0.127 0.000 2.286 292 I HA -0.233 3.950 4.170 0.022 0.000 0.245 292 I C 2.400 178.341 176.117 -0.293 0.000 1.104 292 I CA 1.025 62.161 61.300 -0.272 0.000 1.397 292 I CB -0.178 37.567 38.000 -0.424 0.000 1.072 292 I HN 0.191 nan 8.210 nan 0.000 0.417 293 M N 0.098 119.609 119.600 -0.149 0.000 2.117 293 M HA -0.198 4.295 4.480 0.022 0.000 0.262 293 M C 1.969 178.244 176.300 -0.043 0.000 1.065 293 M CA 1.615 56.908 55.300 -0.013 0.000 1.114 293 M CB -0.467 32.238 32.600 0.175 0.000 1.361 293 M HN 0.252 nan 8.290 nan 0.000 0.408 294 N N -0.112 118.565 118.700 -0.039 0.000 2.142 294 N HA -0.143 4.610 4.740 0.022 0.000 0.186 294 N C 1.721 177.172 175.510 -0.099 0.000 1.023 294 N CA 1.029 54.054 53.050 -0.041 0.000 0.852 294 N CB -0.378 38.099 38.487 -0.016 0.000 0.998 294 N HN 0.361 nan 8.380 nan 0.000 0.424 295 Q N 1.047 120.765 119.800 -0.136 0.000 2.096 295 Q HA -0.066 4.286 4.340 0.022 0.000 0.204 295 Q C 1.331 177.199 176.000 -0.220 0.000 0.982 295 Q CA 1.308 57.016 55.803 -0.159 0.000 0.850 295 Q CB -0.114 28.521 28.738 -0.171 0.000 0.901 295 Q HN 0.376 nan 8.270 nan 0.000 0.422 296 K N -1.169 119.025 120.400 -0.343 0.000 2.444 296 K HA 0.087 4.419 4.320 0.022 0.000 0.193 296 K C 0.673 176.939 176.600 -0.556 0.000 1.024 296 K CA 0.467 56.419 56.287 -0.557 0.000 1.077 296 K CB 0.326 32.245 32.500 -0.970 0.000 0.833 296 K HN 0.347 nan 8.250 nan 0.000 0.517 297 G N 1.295 109.929 108.800 -0.276 0.000 2.246 297 G HA2 -0.256 3.717 3.960 0.022 0.000 0.273 297 G HA3 -0.256 3.717 3.960 0.022 0.000 0.273 297 G C -0.669 174.258 174.900 0.044 0.000 1.055 297 G CA -0.067 44.971 45.100 -0.103 0.000 0.851 297 G HN 0.143 nan 8.290 nan 0.000 0.500 298 Y N -0.596 119.735 120.300 0.053 0.000 2.342 298 Y HA 0.537 5.100 4.550 0.021 0.000 0.334 298 Y C 1.345 177.318 175.900 0.122 0.000 1.067 298 Y CA -1.227 56.946 58.100 0.122 0.000 1.128 298 Y CB 1.591 40.157 38.460 0.177 0.000 1.200 298 Y HN 0.261 nan 8.280 nan 0.000 0.464 299 Q N 1.034 121.007 119.800 0.288 0.000 2.280 299 Q HA 0.174 4.527 4.340 0.022 0.000 0.228 299 Q C -0.094 176.010 176.000 0.173 0.000 0.857 299 Q CA 0.124 56.040 55.803 0.187 0.000 0.939 299 Q CB 0.966 29.784 28.738 0.133 0.000 1.114 299 Q HN 0.634 nan 8.270 nan 0.000 0.514 300 S N -1.564 114.251 115.700 0.192 0.000 2.570 300 S HA 0.369 4.852 4.470 0.022 0.000 0.270 300 S C 0.227 174.889 174.600 0.104 0.000 1.149 300 S CA -0.690 57.587 58.200 0.128 0.000 0.837 300 S CB 0.844 64.085 63.200 0.068 0.000 1.124 300 S HN 0.145 nan 8.310 nan 0.000 0.465 301 I N 1.776 122.337 120.570 -0.016 0.000 2.676 301 I HA 0.028 4.211 4.170 0.022 0.000 0.259 301 I C 2.576 178.403 176.117 -0.484 0.000 1.194 301 I CA 1.207 62.315 61.300 -0.319 0.000 1.473 301 I CB -0.389 37.477 38.000 -0.224 0.000 1.096 301 I HN 0.855 nan 8.210 nan 0.000 0.443 302 A N 0.086 122.771 122.820 -0.225 0.000 2.168 302 A HA -0.166 4.167 4.320 0.022 0.000 0.215 302 A C 1.707 179.193 177.584 -0.164 0.000 1.152 302 A CA 1.277 53.204 52.037 -0.183 0.000 0.716 302 A CB -0.416 18.520 19.000 -0.108 0.000 0.794 302 A HN 0.297 nan 8.150 nan 0.000 0.465 303 D N -0.545 119.757 120.400 -0.164 0.000 2.219 303 D HA -0.095 4.558 4.640 0.022 0.000 0.205 303 D C 1.064 177.252 176.300 -0.186 0.000 0.970 303 D CA 1.651 55.559 54.000 -0.153 0.000 0.851 303 D CB -0.164 40.504 40.800 -0.220 0.000 0.943 303 D HN 0.753 nan 8.370 nan 0.000 0.488 304 F N -2.174 117.565 119.950 -0.352 0.000 2.915 304 F HA 0.231 4.771 4.527 0.021 0.000 0.347 304 F C 0.377 176.065 175.800 -0.188 0.000 1.104 304 F CA -0.822 57.010 58.000 -0.280 0.000 1.126 304 F CB -0.913 37.882 39.000 -0.342 0.000 1.145 304 F HN -0.187 nan 8.300 nan 0.000 0.541 305 H N 2.533 121.188 119.070 -0.691 0.000 3.157 305 H HA 0.287 4.856 4.556 0.021 0.000 0.299 305 H C 1.374 176.522 175.328 -0.300 0.000 0.961 305 H CA 1.404 57.139 56.048 -0.522 0.000 1.428 305 H CB 0.649 30.174 29.762 -0.395 0.000 1.459 305 H HN 0.742 nan 8.280 nan 0.000 0.566 306 G N 5.104 113.511 108.800 -0.655 0.000 2.155 306 G HA2 -0.287 3.686 3.960 0.022 0.000 0.257 306 G HA3 -0.287 3.686 3.960 0.022 0.000 0.257 306 G C 0.885 175.707 174.900 -0.131 0.000 0.983 306 G CA 0.527 45.312 45.100 -0.526 0.000 0.676 306 G HN 0.658 nan 8.290 nan 0.000 0.528 307 K N -0.380 119.961 120.400 -0.099 0.000 2.493 307 K HA 0.308 4.640 4.320 0.022 0.000 0.207 307 K C 0.824 177.421 176.600 -0.005 0.000 1.033 307 K CA -0.660 55.627 56.287 -0.001 0.000 1.161 307 K CB 0.341 32.864 32.500 0.038 0.000 0.873 307 K HN 0.337 nan 8.250 nan 0.000 0.491 308 L N 2.425 123.616 121.223 -0.052 0.000 2.628 308 L HA -0.083 4.270 4.340 0.022 0.000 0.274 308 L C -0.320 176.552 176.870 0.002 0.000 1.209 308 L CA 0.936 55.753 54.840 -0.038 0.000 0.930 308 L CB 0.023 42.044 42.059 -0.063 0.000 1.183 308 L HN -0.022 nan 8.230 nan 0.000 0.492 309 K N 4.027 124.436 120.400 0.014 0.000 2.258 309 K HA 0.277 4.609 4.320 0.022 0.000 0.284 309 K C 0.243 176.853 176.600 0.017 0.000 1.051 309 K CA -0.409 55.893 56.287 0.024 0.000 0.923 309 K CB 0.788 33.309 32.500 0.035 0.000 1.046 309 K HN 0.710 nan 8.250 nan 0.000 0.474 310 S N 2.398 118.108 115.700 0.016 0.000 2.600 310 S HA 0.205 4.688 4.470 0.022 0.000 0.265 310 S C 0.557 175.166 174.600 0.015 0.000 1.325 310 S CA -0.593 57.614 58.200 0.013 0.000 1.002 310 S CB 0.456 63.663 63.200 0.011 0.000 0.921 310 S HN 0.339 nan 8.310 nan 0.000 0.554 311 L N 0.000 121.231 121.223 0.013 0.000 2.949 311 L HA 0.000 4.353 4.340 0.022 0.000 0.249 311 L CA 0.000 54.848 54.840 0.014 0.000 0.813 311 L CB 0.000 42.067 42.059 0.013 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502