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 3drp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPISPIETVP VKLKPGMDGP KVKQWPLTEE KIKALVEICT EMEKEGKISK DATA SEQUENCE IGPENPYNTP VFAIKKKDST KWRKLVDFRE LNKRTQDFWE VQLGIPHPAG DATA SEQUENCE LKKKKSVTVL DVGDAYFSVP LDEDFRKYTA FTIPSINNET PGIRYQYNVL DATA SEQUENCE PQGWKGSPAI FQSSMTKILE PFRKQNPDIV IYQYMDDLYV GSDLEIGQHR DATA SEQUENCE TKIEELRQHL LRWGLTTPDK KHQKEPPFLW MGYELHPDKW TVQPIVLPEK DATA SEQUENCE DSWTVNDIQK LVGKLNWASQ IYPGIKVRQL CKLLRGTKAL TEVIPLTEEA DATA SEQUENCE ELELAENREI LKEPVHGVYY DPSKDLIAEI QKQGQGQWTY QIYQEPFKNL DATA SEQUENCE KTGKYARMRG AHTNDVKQLT EAVQKITTES IVIWGKTPKF KLPIQKETWE DATA SEQUENCE TWWTEYWQAT WIPEWEFVNT PPLVKLWYQL EKEPIVGAET FYVDGAANRE DATA SEQUENCE TKLGKAGYVT NRGRQKVVTL TDTTNQKTEL QAIYLALQDS GLEVNIVTDS DATA SEQUENCE QYALGIIQAQ PDQSESELVN QIIEQLIKKE KVYLAWVPAH KGIGGNEQVD DATA SEQUENCE KLVSAGIR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.642 174.600 0.069 0.000 1.055 0 S CA 0.000 58.239 58.200 0.065 0.000 1.107 0 S CB 0.000 63.256 63.200 0.094 0.000 0.593 1 P HA 0.363 nan 4.420 nan 0.000 0.268 1 P C -0.990 176.368 177.300 0.098 0.000 1.205 1 P CA -0.373 62.767 63.100 0.066 0.000 0.771 1 P CB 0.194 31.927 31.700 0.055 0.000 0.858 2 I N 1.487 122.112 120.570 0.092 0.000 2.405 2 I HA 0.130 4.298 4.170 -0.002 0.000 0.280 2 I C 0.631 176.818 176.117 0.117 0.000 1.027 2 I CA -1.057 60.314 61.300 0.118 0.000 1.161 2 I CB -0.006 38.055 38.000 0.101 0.000 1.300 2 I HN 0.251 nan 8.210 nan 0.000 0.463 3 S N 8.506 124.294 115.700 0.148 0.000 2.952 3 S HA -0.048 4.421 4.470 -0.002 0.000 0.351 3 S C -1.060 173.643 174.600 0.171 0.000 1.211 3 S CA -0.341 57.966 58.200 0.178 0.000 1.002 3 S CB 0.464 63.783 63.200 0.199 0.000 0.702 3 S HN 0.436 nan 8.310 nan 0.000 0.495 4 P HA -0.010 nan 4.420 nan 0.000 0.226 4 P C 0.900 178.358 177.300 0.263 0.000 1.153 4 P CA 0.208 63.400 63.100 0.153 0.000 0.777 4 P CB -0.487 31.219 31.700 0.010 0.000 0.794 5 I N -0.974 119.812 120.570 0.360 0.000 2.993 5 I HA -0.006 4.162 4.170 -0.002 0.000 0.301 5 I C 0.427 176.629 176.117 0.142 0.000 1.229 5 I CA 0.400 61.852 61.300 0.252 0.000 1.435 5 I CB 0.062 38.105 38.000 0.071 0.000 1.328 5 I HN -0.055 nan 8.210 nan 0.000 0.584 6 E N 3.516 123.775 120.200 0.099 0.000 2.438 6 E HA 0.054 4.403 4.350 -0.002 0.000 0.261 6 E C -0.416 176.218 176.600 0.058 0.000 1.103 6 E CA 0.232 56.675 56.400 0.072 0.000 0.959 6 E CB 0.649 30.378 29.700 0.048 0.000 0.958 6 E HN 0.713 nan 8.360 nan 0.000 0.447 7 T N 1.085 115.677 114.554 0.063 0.000 2.902 7 T HA 0.273 4.622 4.350 -0.002 0.000 0.283 7 T C -0.629 174.109 174.700 0.064 0.000 1.009 7 T CA -0.628 61.514 62.100 0.069 0.000 1.051 7 T CB 1.037 69.952 68.868 0.078 0.000 0.999 7 T HN 0.118 nan 8.240 nan 0.000 0.474 8 V N 7.573 127.532 119.914 0.075 0.000 2.368 8 V HA 0.285 4.403 4.120 -0.002 0.000 0.266 8 V C -1.811 174.339 176.094 0.093 0.000 1.045 8 V CA -1.797 60.551 62.300 0.081 0.000 0.899 8 V CB 0.782 32.663 31.823 0.097 0.000 1.006 8 V HN 0.743 nan 8.190 nan 0.000 0.470 9 P HA 0.190 nan 4.420 nan 0.000 0.268 9 P C -0.770 176.569 177.300 0.066 0.000 1.205 9 P CA 0.213 63.359 63.100 0.076 0.000 0.771 9 P CB 1.143 32.877 31.700 0.057 0.000 0.858 10 V N 3.241 123.192 119.914 0.062 0.000 3.040 10 V HA 0.566 4.684 4.120 -0.002 0.000 0.312 10 V C 0.067 176.168 176.094 0.011 0.000 1.115 10 V CA -0.688 61.589 62.300 -0.038 0.000 0.998 10 V CB 2.319 34.013 31.823 -0.217 0.000 1.042 10 V HN 0.508 nan 8.190 nan 0.000 0.433 11 K N 1.875 122.245 120.400 -0.050 0.000 2.512 11 K HA 0.707 5.026 4.320 -0.002 0.000 0.263 11 K C -1.436 175.216 176.600 0.088 0.000 0.966 11 K CA -0.803 55.535 56.287 0.085 0.000 0.851 11 K CB 2.596 35.108 32.500 0.019 0.000 1.395 11 K HN 0.397 nan 8.250 nan 0.000 0.440 12 L N 1.275 122.559 121.223 0.101 0.000 2.469 12 L HA 0.343 4.681 4.340 -0.002 0.000 0.253 12 L C 0.187 177.048 176.870 -0.015 0.000 1.143 12 L CA -0.622 54.231 54.840 0.022 0.000 0.804 12 L CB 0.489 42.459 42.059 -0.149 0.000 1.214 12 L HN 0.355 nan 8.230 nan 0.000 0.476 13 K N 1.355 121.742 120.400 -0.021 0.000 2.322 13 K HA 0.196 4.514 4.320 -0.002 0.000 0.283 13 K C -2.265 174.324 176.600 -0.017 0.000 1.042 13 K CA -1.600 54.672 56.287 -0.025 0.000 0.958 13 K CB 0.411 32.901 32.500 -0.016 0.000 0.984 13 K HN 0.210 nan 8.250 nan 0.000 0.473 14 P HA -0.173 nan 4.420 nan 0.000 0.260 14 P C 0.515 177.815 177.300 0.001 0.000 1.147 14 P CA 1.141 64.238 63.100 -0.005 0.000 0.758 14 P CB 0.234 31.929 31.700 -0.007 0.000 0.744 15 G N 1.727 110.532 108.800 0.008 0.000 2.148 15 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.254 15 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.254 15 G C 0.003 174.912 174.900 0.014 0.000 0.981 15 G CA 0.025 45.134 45.100 0.014 0.000 0.670 15 G HN 0.492 nan 8.290 nan 0.000 0.528 16 M N -0.175 119.427 119.600 0.004 0.000 2.602 16 M HA 0.566 5.044 4.480 -0.002 0.000 0.312 16 M C -0.931 175.358 176.300 -0.020 0.000 1.181 16 M CA -0.841 54.457 55.300 -0.002 0.000 0.910 16 M CB 2.059 34.652 32.600 -0.012 0.000 1.723 16 M HN 0.109 nan 8.290 nan 0.000 0.459 17 D N 0.464 120.860 120.400 -0.007 0.000 2.350 17 D HA 0.556 5.195 4.640 -0.002 0.000 0.238 17 D C -0.070 176.169 176.300 -0.102 0.000 0.989 17 D CA -0.026 53.968 54.000 -0.011 0.000 0.921 17 D CB 1.794 42.672 40.800 0.130 0.000 1.297 17 D HN 0.694 nan 8.370 nan 0.000 0.490 18 G N 1.486 110.088 108.800 -0.330 0.000 2.760 18 G HA2 0.190 4.148 3.960 -0.002 0.000 0.236 18 G HA3 0.190 4.148 3.960 -0.002 0.000 0.236 18 G C -2.135 172.726 174.900 -0.065 0.000 1.243 18 G CA -0.671 44.140 45.100 -0.482 0.000 0.850 18 G HN 0.453 nan 8.290 nan 0.000 0.595 19 P HA 0.239 nan 4.420 nan 0.000 0.272 19 P C -0.733 176.730 177.300 0.272 0.000 1.223 19 P CA -0.117 63.074 63.100 0.151 0.000 0.784 19 P CB 0.900 32.696 31.700 0.160 0.000 0.923 20 K N 1.086 121.613 120.400 0.211 0.000 3.146 20 K HA 0.287 4.605 4.320 -0.002 0.000 0.168 20 K C -0.623 176.059 176.600 0.137 0.000 1.075 20 K CA -0.528 55.874 56.287 0.192 0.000 0.843 20 K CB 1.103 33.703 32.500 0.167 0.000 1.002 20 K HN 0.269 nan 8.250 nan 0.000 0.597 21 V N 0.635 120.633 119.914 0.141 0.000 2.439 21 V HA 0.386 4.504 4.120 -0.002 0.000 0.282 21 V C -0.297 175.868 176.094 0.118 0.000 1.039 21 V CA -0.609 61.762 62.300 0.118 0.000 0.913 21 V CB 1.060 32.947 31.823 0.107 0.000 0.983 21 V HN 0.484 nan 8.190 nan 0.000 0.460 22 K N 4.717 125.184 120.400 0.111 0.000 2.298 22 K HA 0.339 4.658 4.320 -0.002 0.000 0.280 22 K C -0.084 176.603 176.600 0.146 0.000 1.032 22 K CA -0.144 56.212 56.287 0.115 0.000 0.958 22 K CB 1.022 33.585 32.500 0.105 0.000 0.978 22 K HN 0.831 nan 8.250 nan 0.000 0.472 23 Q N 4.456 124.338 119.800 0.136 0.000 2.296 23 Q HA 0.047 4.386 4.340 -0.002 0.000 0.262 23 Q C -1.417 174.702 176.000 0.198 0.000 0.981 23 Q CA -0.241 55.660 55.803 0.164 0.000 0.905 23 Q CB 0.577 29.394 28.738 0.132 0.000 1.186 23 Q HN 0.755 nan 8.270 nan 0.000 0.399 24 W N 7.002 128.321 121.300 0.031 0.000 2.238 24 W HA 0.325 4.983 4.660 -0.002 0.000 0.321 24 W C -2.358 174.184 176.519 0.038 0.000 1.293 24 W CA -2.192 55.166 57.345 0.020 0.000 1.204 24 W CB 0.901 30.356 29.460 -0.007 0.000 1.167 24 W HN 0.572 nan 8.180 nan 0.000 0.553 25 P HA -0.045 nan 4.420 nan 0.000 0.265 25 P C -0.530 176.679 177.300 -0.152 0.000 1.193 25 P CA 0.227 63.122 63.100 -0.342 0.000 0.765 25 P CB 0.493 31.890 31.700 -0.506 0.000 0.823 26 L N 2.398 123.619 121.223 -0.003 0.000 2.332 26 L HA 0.465 4.804 4.340 -0.002 0.000 0.269 26 L C 0.908 177.810 176.870 0.054 0.000 1.016 26 L CA -0.479 54.422 54.840 0.101 0.000 0.809 26 L CB 0.728 42.864 42.059 0.128 0.000 1.280 26 L HN 0.353 nan 8.230 nan 0.000 0.447 27 T N -2.632 111.974 114.554 0.087 0.000 2.898 27 T HA 0.149 4.498 4.350 -0.002 0.000 0.301 27 T C 0.971 175.669 174.700 -0.003 0.000 1.049 27 T CA -0.386 61.745 62.100 0.051 0.000 1.095 27 T CB 0.528 69.449 68.868 0.088 0.000 0.976 27 T HN 0.592 nan 8.240 nan 0.000 0.539 28 E N 1.105 121.299 120.200 -0.010 0.000 2.118 28 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 28 E C 2.130 178.685 176.600 -0.076 0.000 0.992 28 E CA 1.705 58.083 56.400 -0.035 0.000 0.804 28 E CB -0.073 29.615 29.700 -0.020 0.000 0.741 28 E HN 0.966 nan 8.360 nan 0.000 0.458 29 E N 1.412 121.575 120.200 -0.062 0.000 2.110 29 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 29 E C 1.785 178.141 176.600 -0.406 0.000 0.988 29 E CA 1.018 57.344 56.400 -0.123 0.000 0.804 29 E CB -0.143 29.588 29.700 0.052 0.000 0.745 29 E HN 0.101 nan 8.360 nan 0.000 0.458 30 K N 0.653 120.844 120.400 -0.348 0.000 2.062 30 K HA -0.004 4.315 4.320 -0.002 0.000 0.205 30 K C 2.223 178.606 176.600 -0.362 0.000 1.051 30 K CA 1.258 57.243 56.287 -0.502 0.000 0.941 30 K CB -0.123 32.261 32.500 -0.194 0.000 0.719 30 K HN 0.170 nan 8.250 nan 0.000 0.440 31 I N 1.399 121.854 120.570 -0.192 0.000 2.286 31 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 31 I C 2.534 178.561 176.117 -0.151 0.000 1.115 31 I CA 1.212 62.442 61.300 -0.117 0.000 1.392 31 I CB -0.213 37.751 38.000 -0.060 0.000 1.065 31 I HN 0.155 nan 8.210 nan 0.000 0.418 32 K N 1.594 121.875 120.400 -0.199 0.000 2.001 32 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 32 K C 2.260 178.709 176.600 -0.253 0.000 1.048 32 K CA 1.500 57.678 56.287 -0.182 0.000 0.932 32 K CB -0.198 32.206 32.500 -0.161 0.000 0.715 32 K HN 0.223 nan 8.250 nan 0.000 0.437 33 A N 1.348 123.875 122.820 -0.489 0.000 1.873 33 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 33 A C 2.193 179.596 177.584 -0.303 0.000 1.193 33 A CA 1.861 53.526 52.037 -0.621 0.000 0.629 33 A CB -0.883 17.241 19.000 -1.461 0.000 0.826 33 A HN 0.365 nan 8.150 nan 0.000 0.447 34 L N -0.719 120.354 121.223 -0.249 0.000 2.056 34 L HA -0.153 4.185 4.340 -0.002 0.000 0.207 34 L C 2.529 179.381 176.870 -0.029 0.000 1.078 34 L CA 1.067 55.852 54.840 -0.092 0.000 0.749 34 L CB -0.567 41.476 42.059 -0.027 0.000 0.901 34 L HN 0.248 nan 8.230 nan 0.000 0.433 35 V N -0.206 119.692 119.914 -0.027 0.000 2.392 35 V HA -0.314 3.805 4.120 -0.002 0.000 0.249 35 V C 2.428 178.522 176.094 0.001 0.000 1.059 35 V CA 1.909 64.222 62.300 0.021 0.000 1.051 35 V CB -0.414 31.412 31.823 0.005 0.000 0.658 35 V HN 0.413 nan 8.190 nan 0.000 0.455 36 E N -0.145 120.033 120.200 -0.037 0.000 2.046 36 E HA -0.122 4.226 4.350 -0.002 0.000 0.190 36 E C 2.054 178.639 176.600 -0.024 0.000 0.982 36 E CA 1.178 57.562 56.400 -0.026 0.000 0.800 36 E CB -0.201 29.480 29.700 -0.032 0.000 0.756 36 E HN 0.579 nan 8.360 nan 0.000 0.449 37 I N -0.134 120.417 120.570 -0.032 0.000 2.286 37 I HA -0.328 3.840 4.170 -0.002 0.000 0.248 37 I C 2.073 178.143 176.117 -0.078 0.000 1.115 37 I CA 0.628 61.910 61.300 -0.031 0.000 1.392 37 I CB -0.101 37.890 38.000 -0.015 0.000 1.065 37 I HN 0.286 nan 8.210 nan 0.000 0.418 38 C N 0.208 119.448 119.300 -0.101 0.000 2.466 38 C HA -0.123 4.335 4.460 -0.002 0.000 0.278 38 C C 3.173 178.014 174.990 -0.249 0.000 1.288 38 C CA 1.521 60.377 59.018 -0.270 0.000 1.722 38 C CB -1.215 26.320 27.740 -0.343 0.000 2.017 38 C HN 0.619 nan 8.230 nan 0.000 0.488 39 T N -0.517 113.997 114.554 -0.067 0.000 2.788 39 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 39 T C 1.584 176.258 174.700 -0.043 0.000 1.044 39 T CA 1.951 64.046 62.100 -0.008 0.000 1.139 39 T CB -0.321 68.567 68.868 0.032 0.000 0.867 39 T HN 0.415 nan 8.240 nan 0.000 0.454 40 E N 1.362 121.531 120.200 -0.051 0.000 2.031 40 E HA -0.007 4.341 4.350 -0.002 0.000 0.193 40 E C 2.216 178.774 176.600 -0.070 0.000 0.994 40 E CA 1.365 57.739 56.400 -0.042 0.000 0.800 40 E CB -0.635 29.050 29.700 -0.024 0.000 0.752 40 E HN 0.617 nan 8.360 nan 0.000 0.447 41 M N 0.034 119.561 119.600 -0.123 0.000 2.149 41 M HA -0.174 4.304 4.480 -0.002 0.000 0.261 41 M C 2.326 178.520 176.300 -0.176 0.000 1.064 41 M CA 1.820 57.014 55.300 -0.177 0.000 1.102 41 M CB -0.239 32.197 32.600 -0.273 0.000 1.369 41 M HN 0.161 nan 8.290 nan 0.000 0.408 42 E N 0.622 120.718 120.200 -0.174 0.000 2.072 42 E HA -0.196 4.152 4.350 -0.002 0.000 0.191 42 E C 1.865 178.433 176.600 -0.052 0.000 0.985 42 E CA 1.070 57.406 56.400 -0.106 0.000 0.801 42 E CB 0.122 29.803 29.700 -0.031 0.000 0.750 42 E HN 0.383 nan 8.360 nan 0.000 0.452 43 K N 0.309 120.685 120.400 -0.041 0.000 2.074 43 K HA -0.199 4.120 4.320 -0.002 0.000 0.209 43 K C 1.772 178.359 176.600 -0.022 0.000 1.048 43 K CA 1.825 58.099 56.287 -0.021 0.000 0.926 43 K CB -0.087 32.404 32.500 -0.015 0.000 0.713 43 K HN 0.252 nan 8.250 nan 0.000 0.444 44 E N -1.005 119.175 120.200 -0.034 0.000 2.502 44 E HA 0.016 4.365 4.350 -0.002 0.000 0.194 44 E C 1.015 177.601 176.600 -0.024 0.000 1.062 44 E CA 0.373 56.759 56.400 -0.022 0.000 0.867 44 E CB 0.342 30.033 29.700 -0.015 0.000 0.888 44 E HN 0.508 nan 8.360 nan 0.000 0.510 45 G N 1.597 110.375 108.800 -0.038 0.000 2.268 45 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.240 45 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.240 45 G C 1.096 175.963 174.900 -0.055 0.000 1.010 45 G CA 0.515 45.598 45.100 -0.028 0.000 0.618 45 G HN 0.267 nan 8.290 nan 0.000 0.516 46 K N 0.392 120.726 120.400 -0.111 0.000 2.113 46 K HA -0.009 4.310 4.320 -0.002 0.000 0.208 46 K C 1.562 178.017 176.600 -0.243 0.000 1.047 46 K CA 1.732 57.896 56.287 -0.204 0.000 0.928 46 K CB -0.203 32.064 32.500 -0.389 0.000 0.716 46 K HN 0.900 nan 8.250 nan 0.000 0.446 47 I N -3.571 116.847 120.570 -0.253 0.000 3.074 47 I HA 0.407 4.575 4.170 -0.002 0.000 0.310 47 I C -1.020 175.039 176.117 -0.097 0.000 1.153 47 I CA -1.005 60.142 61.300 -0.255 0.000 0.993 47 I CB 2.626 40.358 38.000 -0.446 0.000 1.237 47 I HN -0.310 nan 8.210 nan 0.000 0.443 48 S N 1.794 117.491 115.700 -0.005 0.000 2.536 48 S HA 0.446 4.915 4.470 -0.002 0.000 0.287 48 S C -0.796 173.880 174.600 0.128 0.000 1.101 48 S CA -0.755 57.485 58.200 0.066 0.000 0.950 48 S CB 1.966 65.177 63.200 0.017 0.000 1.056 48 S HN 0.623 nan 8.310 nan 0.000 0.481 49 K N 2.344 122.791 120.400 0.078 0.000 2.295 49 K HA 0.513 4.831 4.320 -0.002 0.000 0.270 49 K C -0.188 176.330 176.600 -0.137 0.000 1.011 49 K CA -0.195 56.006 56.287 -0.145 0.000 0.953 49 K CB 0.290 32.659 32.500 -0.219 0.000 0.956 49 K HN 0.635 nan 8.250 nan 0.000 0.477 50 I N -1.158 119.295 120.570 -0.195 0.000 3.457 50 I HA 0.665 4.834 4.170 -0.002 0.000 0.307 50 I C 0.253 176.278 176.117 -0.152 0.000 1.138 50 I CA -1.254 59.962 61.300 -0.140 0.000 0.974 50 I CB 1.622 39.555 38.000 -0.112 0.000 1.324 50 I HN 0.601 nan 8.210 nan 0.000 0.485 51 G N 0.020 108.749 108.800 -0.119 0.000 2.606 51 G HA2 0.594 4.552 3.960 -0.002 0.000 0.262 51 G HA3 0.594 4.552 3.960 -0.002 0.000 0.262 51 G C -2.178 172.655 174.900 -0.112 0.000 1.394 51 G CA -0.953 44.080 45.100 -0.113 0.000 1.044 51 G HN 0.601 nan 8.290 nan 0.000 0.553 52 P HA 0.115 nan 4.420 nan 0.000 0.267 52 P C 1.096 178.339 177.300 -0.094 0.000 1.289 52 P CA 0.272 63.316 63.100 -0.092 0.000 0.866 52 P CB 0.688 32.340 31.700 -0.080 0.000 1.309 53 E N 0.260 120.404 120.200 -0.094 0.000 2.106 53 E HA -0.122 4.226 4.350 -0.002 0.000 0.192 53 E C 0.760 177.280 176.600 -0.134 0.000 0.984 53 E CA 0.657 56.999 56.400 -0.097 0.000 0.806 53 E CB -1.330 28.323 29.700 -0.079 0.000 0.750 53 E HN 0.128 nan 8.360 nan 0.000 0.458 54 N N 3.010 121.625 118.700 -0.142 0.000 2.452 54 N HA -0.005 4.733 4.740 -0.002 0.000 0.266 54 N C -1.717 173.638 175.510 -0.259 0.000 1.209 54 N CA -1.189 51.742 53.050 -0.199 0.000 0.929 54 N CB 1.229 39.645 38.487 -0.118 0.000 1.063 54 N HN -0.035 nan 8.380 nan 0.000 0.472 55 P HA 0.108 nan 4.420 nan 0.000 0.262 55 P C -0.744 176.342 177.300 -0.356 0.000 1.304 55 P CA 0.085 62.947 63.100 -0.397 0.000 0.859 55 P CB 0.025 31.462 31.700 -0.439 0.000 1.310 56 Y N 0.565 120.885 120.300 0.033 0.000 2.335 56 Y HA 0.532 5.080 4.550 -0.002 0.000 0.323 56 Y C 1.037 176.985 175.900 0.079 0.000 1.224 56 Y CA -0.879 57.264 58.100 0.073 0.000 1.241 56 Y CB 0.704 39.225 38.460 0.102 0.000 1.235 56 Y HN -0.112 nan 8.280 nan 0.000 0.492 57 N N -0.231 118.642 118.700 0.288 0.000 2.446 57 N HA 0.312 5.051 4.740 -0.002 0.000 0.272 57 N C -1.910 173.736 175.510 0.226 0.000 1.127 57 N CA -0.293 52.892 53.050 0.224 0.000 0.896 57 N CB 2.023 40.602 38.487 0.152 0.000 1.658 57 N HN 0.631 nan 8.380 nan 0.000 0.483 58 T N 2.575 117.271 114.554 0.236 0.000 2.861 58 T HA 0.518 4.866 4.350 -0.002 0.000 0.287 58 T C -2.688 172.092 174.700 0.134 0.000 1.003 58 T CA -1.020 61.184 62.100 0.172 0.000 0.977 58 T CB 2.096 71.059 68.868 0.159 0.000 0.996 58 T HN 0.327 nan 8.240 nan 0.000 0.448 59 P HA 0.287 nan 4.420 nan 0.000 0.269 59 P C -0.806 176.522 177.300 0.047 0.000 1.209 59 P CA -0.468 62.688 63.100 0.092 0.000 0.776 59 P CB 0.410 32.150 31.700 0.065 0.000 0.876 60 V N -0.371 119.614 119.914 0.118 0.000 2.864 60 V HA 0.773 4.892 4.120 -0.002 0.000 0.314 60 V C -0.816 175.431 176.094 0.255 0.000 1.073 60 V CA -0.724 61.633 62.300 0.095 0.000 0.956 60 V CB 1.896 33.770 31.823 0.085 0.000 1.023 60 V HN 0.377 nan 8.190 nan 0.000 0.435 61 F N 1.223 121.175 119.950 0.004 0.000 2.643 61 F HA 0.905 5.430 4.527 -0.002 0.000 0.314 61 F C -0.444 175.392 175.800 0.059 0.000 1.096 61 F CA -0.919 57.109 58.000 0.047 0.000 0.953 61 F CB 2.044 41.070 39.000 0.043 0.000 1.345 61 F HN 0.968 nan 8.300 nan 0.000 0.468 62 A N 4.503 126.915 122.820 -0.679 0.000 2.332 62 A HA 0.722 5.041 4.320 -0.002 0.000 0.300 62 A C -1.289 176.027 177.584 -0.446 0.000 1.153 62 A CA -0.537 51.275 52.037 -0.376 0.000 0.764 62 A CB 0.382 19.230 19.000 -0.252 0.000 1.174 62 A HN 0.671 nan 8.150 nan 0.000 0.467 63 I N 0.288 120.766 120.570 -0.155 0.000 2.377 63 I HA 0.543 4.711 4.170 -0.002 0.000 0.293 63 I C 0.489 176.552 176.117 -0.090 0.000 0.987 63 I CA -0.951 60.275 61.300 -0.123 0.000 1.185 63 I CB 1.121 39.084 38.000 -0.061 0.000 1.341 63 I HN 0.374 nan 8.210 nan 0.000 0.455 64 K N 3.578 123.756 120.400 -0.369 0.000 3.044 64 K HA 0.385 4.704 4.320 -0.002 0.000 0.336 64 K C -0.208 176.153 176.600 -0.398 0.000 1.014 64 K CA 0.022 55.858 56.287 -0.752 0.000 1.380 64 K CB 0.237 32.194 32.500 -0.905 0.000 1.480 64 K HN 0.521 nan 8.250 nan 0.000 0.595 65 K N 0.556 120.734 120.400 -0.370 0.000 2.477 65 K HA 0.288 4.606 4.320 -0.002 0.000 0.255 65 K C -0.990 175.515 176.600 -0.159 0.000 0.952 65 K CA -0.555 55.599 56.287 -0.222 0.000 0.826 65 K CB 1.617 33.991 32.500 -0.210 0.000 1.331 65 K HN 0.065 nan 8.250 nan 0.000 0.437 66 K N 2.348 122.682 120.400 -0.110 0.000 2.253 66 K HA 0.200 4.518 4.320 -0.002 0.000 0.277 66 K C -0.667 175.889 176.600 -0.074 0.000 1.053 66 K CA 0.331 56.570 56.287 -0.081 0.000 0.892 66 K CB 0.779 33.242 32.500 -0.061 0.000 1.102 66 K HN 0.650 nan 8.250 nan 0.000 0.469 67 D N 0.308 120.665 120.400 -0.071 0.000 3.260 67 D HA -0.199 4.439 4.640 -0.002 0.000 0.205 67 D C 0.159 176.417 176.300 -0.070 0.000 1.300 67 D CA 1.669 55.633 54.000 -0.060 0.000 2.160 67 D CB -0.797 39.974 40.800 -0.048 0.000 1.288 67 D HN 0.527 nan 8.370 nan 0.000 0.490 68 S N -1.376 114.274 115.700 -0.084 0.000 2.655 68 S HA 0.520 4.988 4.470 -0.002 0.000 0.265 68 S C 0.857 175.376 174.600 -0.134 0.000 1.240 68 S CA 0.894 59.039 58.200 -0.092 0.000 0.986 68 S CB 1.239 64.390 63.200 -0.081 0.000 0.985 68 S HN 0.236 nan 8.310 nan 0.000 0.562 69 T N 0.939 115.419 114.554 -0.124 0.000 3.200 69 T HA 0.230 4.579 4.350 -0.002 0.000 0.284 69 T C 0.213 174.812 174.700 -0.169 0.000 1.009 69 T CA -0.471 61.536 62.100 -0.156 0.000 0.907 69 T CB -0.130 68.688 68.868 -0.083 0.000 1.120 69 T HN 0.662 nan 8.240 nan 0.000 0.534 70 K N 0.400 120.707 120.400 -0.156 0.000 2.179 70 K HA 0.512 4.831 4.320 -0.002 0.000 0.238 70 K C -1.375 175.109 176.600 -0.193 0.000 1.033 70 K CA -0.755 55.486 56.287 -0.077 0.000 0.926 70 K CB 1.129 33.618 32.500 -0.019 0.000 1.151 70 K HN 0.153 nan 8.250 nan 0.000 0.492 71 W N 0.438 121.718 121.300 -0.034 0.000 2.844 71 W HA 0.463 5.121 4.660 -0.002 0.000 0.340 71 W C -0.683 175.807 176.519 -0.048 0.000 1.093 71 W CA -0.782 56.533 57.345 -0.051 0.000 1.212 71 W CB 1.857 31.286 29.460 -0.051 0.000 1.422 71 W HN 0.560 nan 8.180 nan 0.000 0.515 72 R N 1.992 122.636 120.500 0.239 0.000 2.744 72 R HA 0.590 4.929 4.340 -0.002 0.000 0.279 72 R C -1.112 175.245 176.300 0.095 0.000 0.977 72 R CA -1.256 54.919 56.100 0.126 0.000 0.906 72 R CB 2.250 32.587 30.300 0.061 0.000 1.197 72 R HN 0.407 nan 8.270 nan 0.000 0.463 73 K N 3.713 124.148 120.400 0.059 0.000 2.211 73 K HA 0.347 4.666 4.320 -0.002 0.000 0.275 73 K C -1.179 175.433 176.600 0.019 0.000 1.024 73 K CA -0.555 55.740 56.287 0.014 0.000 0.887 73 K CB 0.891 33.381 32.500 -0.017 0.000 1.084 73 K HN 0.601 nan 8.250 nan 0.000 0.463 74 L N 4.270 125.507 121.223 0.023 0.000 2.333 74 L HA 0.435 4.773 4.340 -0.002 0.000 0.280 74 L C -0.780 176.074 176.870 -0.027 0.000 1.004 74 L CA -1.191 53.675 54.840 0.043 0.000 0.820 74 L CB 1.901 44.037 42.059 0.128 0.000 1.247 74 L HN 0.311 nan 8.230 nan 0.000 0.416 75 V N 1.472 121.305 119.914 -0.134 0.000 2.398 75 V HA 0.204 4.323 4.120 -0.002 0.000 0.286 75 V C -0.431 175.462 176.094 -0.335 0.000 1.026 75 V CA -0.413 61.665 62.300 -0.370 0.000 0.868 75 V CB 1.853 33.239 31.823 -0.729 0.000 0.982 75 V HN 0.660 nan 8.190 nan 0.000 0.443 76 D N 4.038 124.290 120.400 -0.246 0.000 2.468 76 D HA 0.220 4.858 4.640 -0.002 0.000 0.218 76 D C 0.254 176.520 176.300 -0.057 0.000 1.155 76 D CA -0.282 53.664 54.000 -0.091 0.000 0.924 76 D CB 0.274 41.054 40.800 -0.032 0.000 1.029 76 D HN 0.347 nan 8.370 nan 0.000 0.515 77 F N 2.130 122.138 119.950 0.098 0.000 2.725 77 F HA 0.224 4.750 4.527 -0.003 0.000 0.303 77 F C 2.090 177.969 175.800 0.132 0.000 1.167 77 F CA -0.131 57.950 58.000 0.134 0.000 1.403 77 F CB -0.092 39.014 39.000 0.178 0.000 1.077 77 F HN 0.280 nan 8.300 nan 0.000 0.537 78 R N 0.071 120.714 120.500 0.238 0.000 2.096 78 R HA -0.227 4.111 4.340 -0.002 0.000 0.240 78 R C 2.036 178.434 176.300 0.162 0.000 1.139 78 R CA 1.822 58.020 56.100 0.164 0.000 0.952 78 R CB -0.245 30.113 30.300 0.096 0.000 0.854 78 R HN 0.166 nan 8.270 nan 0.000 0.436 79 E N 0.625 120.924 120.200 0.166 0.000 2.106 79 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 79 E C 1.724 178.428 176.600 0.173 0.000 0.984 79 E CA 0.714 57.201 56.400 0.146 0.000 0.806 79 E CB -0.111 29.668 29.700 0.131 0.000 0.750 79 E HN 0.115 nan 8.360 nan 0.000 0.458 80 L N 0.683 122.060 121.223 0.256 0.000 2.056 80 L HA -0.079 4.259 4.340 -0.002 0.000 0.207 80 L C 1.516 178.565 176.870 0.297 0.000 1.078 80 L CA 1.672 56.672 54.840 0.268 0.000 0.749 80 L CB -0.737 41.533 42.059 0.351 0.000 0.901 80 L HN 0.075 nan 8.230 nan 0.000 0.433 81 N N 0.814 119.694 118.700 0.300 0.000 2.104 81 N HA -0.259 4.480 4.740 -0.002 0.000 0.190 81 N C 1.699 177.286 175.510 0.128 0.000 1.024 81 N CA 1.786 54.957 53.050 0.202 0.000 0.853 81 N CB -0.416 38.158 38.487 0.146 0.000 1.008 81 N HN 0.554 nan 8.380 nan 0.000 0.424 82 K N 0.809 121.277 120.400 0.114 0.000 2.574 82 K HA 0.032 4.350 4.320 -0.002 0.000 0.193 82 K C 1.329 177.967 176.600 0.065 0.000 1.035 82 K CA 0.895 57.227 56.287 0.074 0.000 0.982 82 K CB 0.194 32.731 32.500 0.062 0.000 0.795 82 K HN 0.059 nan 8.250 nan 0.000 0.491 83 R N -0.234 120.318 120.500 0.086 0.000 2.394 83 R HA 0.130 4.469 4.340 -0.002 0.000 0.220 83 R C -0.186 176.160 176.300 0.077 0.000 0.887 83 R CA 0.021 56.153 56.100 0.053 0.000 1.034 83 R CB 0.833 31.143 30.300 0.018 0.000 1.179 83 R HN 0.040 nan 8.270 nan 0.000 0.561 84 T N 2.639 117.292 114.554 0.165 0.000 2.919 84 T HA 0.020 4.369 4.350 -0.002 0.000 0.302 84 T C 0.174 174.900 174.700 0.043 0.000 1.031 84 T CA -0.257 61.975 62.100 0.220 0.000 1.127 84 T CB 1.100 70.230 68.868 0.438 0.000 0.952 84 T HN 0.222 nan 8.240 nan 0.000 0.540 85 Q N 2.254 122.005 119.800 -0.081 0.000 2.540 85 Q HA 0.108 4.446 4.340 -0.002 0.000 0.256 85 Q C -0.766 175.029 176.000 -0.341 0.000 1.084 85 Q CA -0.413 55.249 55.803 -0.235 0.000 0.956 85 Q CB 0.439 28.958 28.738 -0.366 0.000 1.303 85 Q HN 0.415 nan 8.270 nan 0.000 0.509 86 D N 0.672 120.910 120.400 -0.270 0.000 2.341 86 D HA 0.295 4.933 4.640 -0.002 0.000 0.245 86 D C -0.786 175.291 176.300 -0.371 0.000 1.106 86 D CA 0.058 53.955 54.000 -0.172 0.000 0.905 86 D CB 0.481 41.237 40.800 -0.073 0.000 1.202 86 D HN 0.365 nan 8.370 nan 0.000 0.426 87 F N -0.130 119.764 119.950 -0.095 0.000 2.572 87 F HA 0.332 4.858 4.527 -0.002 0.000 0.342 87 F C 0.613 176.441 175.800 0.046 0.000 1.064 87 F CA -1.163 56.805 58.000 -0.052 0.000 1.008 87 F CB 0.949 39.859 39.000 -0.151 0.000 1.303 87 F HN 0.249 nan 8.300 nan 0.000 0.492 88 W N 1.502 122.858 121.300 0.093 0.000 2.184 88 W HA 0.177 4.835 4.660 -0.003 0.000 0.338 88 W C -0.176 176.363 176.519 0.034 0.000 1.257 88 W CA -0.607 56.758 57.345 0.034 0.000 1.243 88 W CB 0.867 30.339 29.460 0.020 0.000 1.122 88 W HN 0.349 nan 8.180 nan 0.000 0.585 89 E N 2.203 121.591 120.200 -1.354 0.000 2.415 89 E HA -0.011 4.338 4.350 -0.002 0.000 0.263 89 E C 0.954 177.156 176.600 -0.662 0.000 0.995 89 E CA 0.015 55.864 56.400 -0.918 0.000 0.915 89 E CB 1.203 30.381 29.700 -0.870 0.000 0.951 89 E HN 0.334 nan 8.360 nan 0.000 0.449 90 V N 2.622 122.339 119.914 -0.327 0.000 2.276 90 V HA -0.222 3.896 4.120 -0.002 0.000 0.224 90 V C 1.026 177.046 176.094 -0.122 0.000 0.988 90 V CA 1.413 63.612 62.300 -0.169 0.000 1.003 90 V CB -0.484 31.264 31.823 -0.125 0.000 0.653 90 V HN 0.555 nan 8.190 nan 0.000 0.478 91 Q N -0.334 119.422 119.800 -0.072 0.000 2.230 91 Q HA 0.357 4.695 4.340 -0.002 0.000 0.253 91 Q C -0.011 175.973 176.000 -0.026 0.000 0.919 91 Q CA -0.308 55.497 55.803 0.003 0.000 0.908 91 Q CB 1.358 30.153 28.738 0.094 0.000 1.245 91 Q HN 0.287 nan 8.270 nan 0.000 0.437 92 L N 1.349 122.579 121.223 0.012 0.000 2.592 92 L HA 0.442 4.780 4.340 -0.002 0.000 0.227 92 L C 0.626 177.521 176.870 0.040 0.000 1.127 92 L CA 0.894 55.736 54.840 0.004 0.000 0.884 92 L CB -0.597 41.486 42.059 0.040 0.000 1.065 92 L HN 0.707 nan 8.230 nan 0.000 0.457 93 G N -0.084 108.762 108.800 0.075 0.000 2.356 93 G HA2 0.374 4.333 3.960 -0.002 0.000 0.294 93 G HA3 0.374 4.333 3.960 -0.002 0.000 0.294 93 G C -1.440 173.549 174.900 0.148 0.000 1.423 93 G CA -0.518 44.639 45.100 0.094 0.000 0.806 93 G HN -0.050 nan 8.290 nan 0.000 0.527 94 I N -0.832 119.836 120.570 0.163 0.000 2.648 94 I HA 0.786 4.955 4.170 -0.002 0.000 0.304 94 I C -2.417 173.808 176.117 0.179 0.000 1.009 94 I CA -2.274 59.161 61.300 0.224 0.000 1.114 94 I CB 1.966 40.102 38.000 0.226 0.000 1.293 94 I HN 0.223 nan 8.210 nan 0.000 0.449 95 P HA 0.195 nan 4.420 nan 0.000 0.272 95 P C -1.105 176.179 177.300 -0.028 0.000 1.223 95 P CA 0.192 63.322 63.100 0.050 0.000 0.784 95 P CB 0.239 31.891 31.700 -0.081 0.000 0.923 96 H N 2.792 121.730 119.070 -0.219 0.000 2.459 96 H HA 0.206 4.761 4.556 -0.003 0.000 0.332 96 H C -1.831 173.168 175.328 -0.548 0.000 1.094 96 H CA -2.152 53.662 56.048 -0.390 0.000 1.224 96 H CB 1.678 31.203 29.762 -0.395 0.000 1.449 96 H HN 0.193 nan 8.280 nan 0.000 0.484 97 P HA -0.117 nan 4.420 nan 0.000 0.216 97 P C 1.069 178.053 177.300 -0.526 0.000 1.150 97 P CA 1.735 64.322 63.100 -0.855 0.000 0.837 97 P CB 0.092 30.914 31.700 -1.464 0.000 0.786 98 A N -0.465 122.097 122.820 -0.430 0.000 2.178 98 A HA -0.009 4.309 4.320 -0.002 0.000 0.218 98 A C 2.178 179.935 177.584 0.287 0.000 1.157 98 A CA 1.712 53.833 52.037 0.139 0.000 0.689 98 A CB -1.504 17.686 19.000 0.318 0.000 0.787 98 A HN 0.330 nan 8.150 nan 0.000 0.465 99 G N -1.200 107.594 108.800 -0.009 0.000 3.126 99 G HA2 0.380 4.338 3.960 -0.002 0.000 0.224 99 G HA3 0.380 4.338 3.960 -0.002 0.000 0.224 99 G C 0.375 175.364 174.900 0.148 0.000 1.142 99 G CA -0.372 44.687 45.100 -0.068 0.000 0.759 99 G HN 0.366 nan 8.290 nan 0.000 0.550 100 L N 1.693 122.988 121.223 0.121 0.000 2.361 100 L HA 0.245 4.584 4.340 -0.002 0.000 0.278 100 L C 0.169 177.147 176.870 0.179 0.000 1.113 100 L CA -0.226 54.653 54.840 0.066 0.000 0.849 100 L CB 0.936 42.873 42.059 -0.203 0.000 1.155 100 L HN 0.004 nan 8.230 nan 0.000 0.452 101 K N 3.411 123.916 120.400 0.176 0.000 2.298 101 K HA 0.164 4.483 4.320 -0.002 0.000 0.280 101 K C -0.155 176.438 176.600 -0.012 0.000 1.032 101 K CA -0.573 55.800 56.287 0.142 0.000 0.958 101 K CB 0.952 33.527 32.500 0.125 0.000 0.978 101 K HN 0.327 nan 8.250 nan 0.000 0.472 102 K N 2.526 122.932 120.400 0.010 0.000 2.412 102 K HA -0.001 4.318 4.320 -0.002 0.000 0.281 102 K C -0.705 175.872 176.600 -0.038 0.000 1.027 102 K CA 0.309 56.568 56.287 -0.047 0.000 0.989 102 K CB 0.454 33.009 32.500 0.091 0.000 0.935 102 K HN 0.219 nan 8.250 nan 0.000 0.475 103 K N 2.985 123.345 120.400 -0.066 0.000 2.371 103 K HA 0.218 4.537 4.320 -0.002 0.000 0.251 103 K C 0.215 176.784 176.600 -0.051 0.000 0.934 103 K CA -0.631 55.630 56.287 -0.042 0.000 0.798 103 K CB 1.466 33.950 32.500 -0.027 0.000 1.204 103 K HN 0.416 nan 8.250 nan 0.000 0.427 104 K N 0.173 120.538 120.400 -0.058 0.000 2.020 104 K HA -0.055 4.264 4.320 -0.002 0.000 0.212 104 K C 0.017 176.553 176.600 -0.108 0.000 1.050 104 K CA 1.226 57.472 56.287 -0.068 0.000 0.929 104 K CB -0.023 32.434 32.500 -0.071 0.000 0.714 104 K HN 0.340 nan 8.250 nan 0.000 0.443 105 S N 0.041 115.615 115.700 -0.210 0.000 2.557 105 S HA 0.358 4.827 4.470 -0.002 0.000 0.291 105 S C -1.269 173.208 174.600 -0.205 0.000 1.116 105 S CA -0.889 57.139 58.200 -0.286 0.000 0.992 105 S CB 2.002 64.853 63.200 -0.583 0.000 1.028 105 S HN 0.146 nan 8.310 nan 0.000 0.484 106 V N 2.192 122.139 119.914 0.055 0.000 2.588 106 V HA 0.970 5.088 4.120 -0.002 0.000 0.304 106 V C -0.454 175.852 176.094 0.354 0.000 1.042 106 V CA -0.401 62.030 62.300 0.218 0.000 0.877 106 V CB 1.490 33.436 31.823 0.205 0.000 0.996 106 V HN 0.880 nan 8.190 nan 0.000 0.425 107 T N 2.750 117.485 114.554 0.302 0.000 2.841 107 T HA 0.674 5.022 4.350 -0.002 0.000 0.283 107 T C -0.422 174.314 174.700 0.059 0.000 1.000 107 T CA -0.162 62.070 62.100 0.219 0.000 0.977 107 T CB 1.421 70.415 68.868 0.211 0.000 0.979 107 T HN 2.034 nan 8.240 nan 0.000 0.446 108 V N 5.264 125.138 119.914 -0.065 0.000 2.364 108 V HA 0.618 4.737 4.120 -0.002 0.000 0.272 108 V C -0.843 175.264 176.094 0.021 0.000 1.036 108 V CA -0.730 61.525 62.300 -0.075 0.000 0.880 108 V CB 0.194 31.819 31.823 -0.329 0.000 0.991 108 V HN 0.917 nan 8.190 nan 0.000 0.460 109 L N 6.449 127.693 121.223 0.034 0.000 2.294 109 L HA 0.548 4.887 4.340 -0.002 0.000 0.283 109 L C -0.730 176.148 176.870 0.014 0.000 1.015 109 L CA -0.601 54.252 54.840 0.021 0.000 0.831 109 L CB 1.581 43.638 42.059 -0.002 0.000 1.217 109 L HN 0.902 nan 8.230 nan 0.000 0.420 110 D N 2.707 123.125 120.400 0.030 0.000 2.329 110 D HA 0.323 4.962 4.640 -0.002 0.000 0.232 110 D C -0.137 176.172 176.300 0.015 0.000 1.088 110 D CA -0.576 53.437 54.000 0.021 0.000 0.835 110 D CB 1.669 42.486 40.800 0.029 0.000 1.078 110 D HN 0.020 nan 8.370 nan 0.000 0.495 111 V N 2.476 122.405 119.914 0.024 0.000 2.599 111 V HA 0.357 4.476 4.120 -0.002 0.000 0.300 111 V C 1.352 177.441 176.094 -0.008 0.000 1.034 111 V CA 0.214 62.543 62.300 0.048 0.000 1.115 111 V CB 0.671 32.584 31.823 0.149 0.000 0.934 111 V HN 0.770 nan 8.190 nan 0.000 0.485 112 G N 2.246 111.049 108.800 0.004 0.000 2.377 112 G HA2 0.489 4.447 3.960 -0.002 0.000 0.299 112 G HA3 0.489 4.447 3.960 -0.002 0.000 0.299 112 G C -0.100 174.786 174.900 -0.024 0.000 1.150 112 G CA -0.384 44.701 45.100 -0.026 0.000 0.847 112 G HN 0.841 nan 8.290 nan 0.000 0.501 113 D N 0.060 120.411 120.400 -0.083 0.000 2.751 113 D HA -0.247 4.391 4.640 -0.002 0.000 0.233 113 D C 1.814 178.064 176.300 -0.084 0.000 1.149 113 D CA 1.144 55.090 54.000 -0.091 0.000 0.682 113 D CB -1.140 39.700 40.800 0.067 0.000 1.068 113 D HN 0.709 nan 8.370 nan 0.000 0.429 114 A N -0.380 122.323 122.820 -0.196 0.000 1.893 114 A HA -0.341 3.977 4.320 -0.002 0.000 0.222 114 A C 1.974 179.596 177.584 0.064 0.000 1.309 114 A CA 2.166 54.083 52.037 -0.200 0.000 0.681 114 A CB -1.139 17.383 19.000 -0.797 0.000 0.842 114 A HN 0.637 nan 8.150 nan 0.000 0.468 115 Y N -2.406 117.746 120.300 -0.247 0.000 2.274 115 Y HA -0.194 4.354 4.550 -0.002 0.000 0.290 115 Y C 2.276 178.343 175.900 0.277 0.000 1.145 115 Y CA 0.487 58.573 58.100 -0.024 0.000 1.203 115 Y CB -0.240 38.132 38.460 -0.146 0.000 0.984 115 Y HN 0.342 nan 8.280 nan 0.000 0.533 116 F N -0.456 119.635 119.950 0.235 0.000 2.407 116 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 116 F C 2.235 178.141 175.800 0.177 0.000 1.097 116 F CA 0.400 58.517 58.000 0.195 0.000 1.422 116 F CB -1.038 38.050 39.000 0.146 0.000 1.067 116 F HN -0.153 nan 8.300 nan 0.000 0.539 117 S N -0.548 115.370 115.700 0.364 0.000 2.607 117 S HA 0.092 4.561 4.470 -0.002 0.000 0.224 117 S C 0.572 175.336 174.600 0.272 0.000 0.969 117 S CA 0.202 58.570 58.200 0.281 0.000 0.927 117 S CB -0.175 63.176 63.200 0.253 0.000 0.772 117 S HN 0.075 nan 8.310 nan 0.000 0.533 118 V N 2.483 122.584 119.914 0.310 0.000 2.577 118 V HA 0.516 4.635 4.120 -0.002 0.000 0.303 118 V C -2.900 173.322 176.094 0.213 0.000 1.042 118 V CA -2.730 59.716 62.300 0.243 0.000 0.872 118 V CB 2.162 34.121 31.823 0.227 0.000 0.998 118 V HN -0.108 nan 8.190 nan 0.000 0.423 119 P HA 0.139 nan 4.420 nan 0.000 0.267 119 P C -0.917 176.461 177.300 0.130 0.000 1.201 119 P CA -0.013 63.169 63.100 0.137 0.000 0.775 119 P CB 0.833 32.602 31.700 0.116 0.000 0.854 120 L N 1.574 122.868 121.223 0.117 0.000 2.346 120 L HA 0.453 4.791 4.340 -0.002 0.000 0.274 120 L C -0.312 176.623 176.870 0.108 0.000 1.007 120 L CA -0.884 54.016 54.840 0.100 0.000 0.818 120 L CB 1.036 43.137 42.059 0.069 0.000 1.284 120 L HN 0.187 nan 8.230 nan 0.000 0.424 121 D N 2.626 123.100 120.400 0.123 0.000 2.536 121 D HA -0.105 4.533 4.640 -0.002 0.000 0.260 121 D C 1.181 177.572 176.300 0.152 0.000 1.270 121 D CA 0.904 54.989 54.000 0.143 0.000 0.934 121 D CB 0.607 41.505 40.800 0.164 0.000 1.129 121 D HN 0.751 nan 8.370 nan 0.000 0.533 122 E N 2.380 122.643 120.200 0.105 0.000 2.172 122 E HA -0.284 4.064 4.350 -0.002 0.000 0.213 122 E C 0.817 177.457 176.600 0.067 0.000 1.051 122 E CA 2.115 58.560 56.400 0.076 0.000 0.860 122 E CB 0.178 29.914 29.700 0.059 0.000 0.755 122 E HN 0.611 nan 8.360 nan 0.000 0.462 123 D N -1.324 119.135 120.400 0.098 0.000 2.349 123 D HA -0.071 4.568 4.640 -0.002 0.000 0.224 123 D C 1.021 177.373 176.300 0.087 0.000 1.029 123 D CA 0.327 54.373 54.000 0.077 0.000 0.879 123 D CB 0.066 40.930 40.800 0.107 0.000 0.906 123 D HN 0.205 nan 8.370 nan 0.000 0.528 124 F N 1.333 121.286 119.950 0.004 0.000 2.622 124 F HA 0.166 4.691 4.527 -0.002 0.000 0.288 124 F C 2.044 177.800 175.800 -0.073 0.000 1.120 124 F CA -0.045 57.988 58.000 0.055 0.000 1.423 124 F CB 0.273 39.326 39.000 0.088 0.000 1.127 124 F HN -0.293 nan 8.300 nan 0.000 0.588 125 R N 1.061 121.527 120.500 -0.057 0.000 2.140 125 R HA -0.287 4.052 4.340 -0.002 0.000 0.250 125 R C 2.013 178.216 176.300 -0.162 0.000 1.150 125 R CA 2.421 58.479 56.100 -0.070 0.000 0.966 125 R CB -0.653 29.646 30.300 -0.001 0.000 0.869 125 R HN 0.379 nan 8.270 nan 0.000 0.445 126 K N -0.041 120.179 120.400 -0.300 0.000 2.032 126 K HA -0.196 4.122 4.320 -0.002 0.000 0.209 126 K C 1.806 178.261 176.600 -0.241 0.000 1.048 126 K CA 1.965 58.093 56.287 -0.266 0.000 0.927 126 K CB -0.815 31.502 32.500 -0.305 0.000 0.712 126 K HN 0.293 nan 8.250 nan 0.000 0.441 127 Y N 2.240 122.306 120.300 -0.391 0.000 2.465 127 Y HA -0.166 4.383 4.550 -0.003 0.000 0.289 127 Y C 2.219 177.986 175.900 -0.222 0.000 1.150 127 Y CA 1.058 58.825 58.100 -0.555 0.000 1.293 127 Y CB -0.540 37.322 38.460 -0.997 0.000 0.977 127 Y HN 0.359 nan 8.280 nan 0.000 0.556 128 T N -2.272 112.285 114.554 0.004 0.000 3.188 128 T HA 0.445 4.794 4.350 -0.002 0.000 0.250 128 T C 0.755 175.727 174.700 0.453 0.000 1.077 128 T CA -0.062 62.200 62.100 0.269 0.000 0.967 128 T CB -0.449 68.563 68.868 0.240 0.000 1.006 128 T HN 0.236 nan 8.240 nan 0.000 0.552 129 A N 1.839 124.839 122.820 0.299 0.000 2.540 129 A HA 0.514 4.832 4.320 -0.002 0.000 0.239 129 A C -0.036 177.755 177.584 0.344 0.000 1.061 129 A CA -0.351 51.830 52.037 0.240 0.000 0.758 129 A CB -0.563 18.526 19.000 0.148 0.000 0.991 129 A HN 0.819 nan 8.150 nan 0.000 0.502 130 F N -0.493 119.558 119.950 0.168 0.000 2.643 130 F HA 0.824 5.349 4.527 -0.002 0.000 0.314 130 F C -0.423 175.446 175.800 0.115 0.000 1.096 130 F CA -0.807 57.275 58.000 0.137 0.000 0.953 130 F CB 1.479 40.557 39.000 0.129 0.000 1.345 130 F HN 0.328 nan 8.300 nan 0.000 0.468 131 T N 2.983 117.657 114.554 0.199 0.000 2.841 131 T HA 0.532 4.881 4.350 -0.002 0.000 0.285 131 T C -0.497 174.309 174.700 0.176 0.000 0.991 131 T CA -0.367 61.770 62.100 0.062 0.000 0.966 131 T CB 1.234 70.128 68.868 0.044 0.000 0.962 131 T HN 0.585 nan 8.240 nan 0.000 0.438 132 I N 6.103 126.749 120.570 0.127 0.000 2.322 132 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 132 I C -1.826 174.324 176.117 0.056 0.000 1.060 132 I CA -2.235 59.152 61.300 0.145 0.000 1.309 132 I CB 0.724 38.817 38.000 0.155 0.000 1.415 132 I HN 0.311 nan 8.210 nan 0.000 0.492 133 P HA 0.063 nan 4.420 nan 0.000 0.272 133 P C -0.227 177.069 177.300 -0.008 0.000 1.223 133 P CA -0.241 62.868 63.100 0.015 0.000 0.784 133 P CB 0.867 32.578 31.700 0.019 0.000 0.923 134 S N 1.918 117.601 115.700 -0.027 0.000 2.645 134 S HA 0.295 4.763 4.470 -0.002 0.000 0.266 134 S C 0.835 175.412 174.600 -0.038 0.000 1.258 134 S CA -0.879 57.301 58.200 -0.035 0.000 0.990 134 S CB 0.029 63.204 63.200 -0.041 0.000 0.967 134 S HN 0.295 nan 8.310 nan 0.000 0.556 135 I N 3.331 123.879 120.570 -0.037 0.000 2.948 135 I HA -0.020 4.149 4.170 -0.002 0.000 0.284 135 I C 0.652 176.742 176.117 -0.045 0.000 1.181 135 I CA 0.771 62.049 61.300 -0.038 0.000 1.372 135 I CB -2.571 35.410 38.000 -0.032 0.000 1.443 135 I HN 0.724 nan 8.210 nan 0.000 0.554 136 N N 4.506 123.172 118.700 -0.056 0.000 1.387 136 N HA -0.285 4.454 4.740 -0.002 0.000 0.119 136 N C 1.127 176.589 175.510 -0.080 0.000 0.852 136 N CA 1.255 54.260 53.050 -0.075 0.000 0.874 136 N CB -0.764 37.685 38.487 -0.064 0.000 0.970 136 N HN 0.598 nan 8.380 nan 0.000 0.642 137 N N 1.360 120.012 118.700 -0.080 0.000 2.009 137 N HA -0.127 4.611 4.740 -0.002 0.000 0.195 137 N C -0.546 174.929 175.510 -0.058 0.000 1.076 137 N CA 1.893 54.898 53.050 -0.075 0.000 0.863 137 N CB -0.396 38.051 38.487 -0.067 0.000 1.062 137 N HN 0.627 nan 8.380 nan 0.000 0.425 138 E N 0.525 120.696 120.200 -0.049 0.000 2.831 138 E HA -0.145 4.203 4.350 -0.002 0.000 0.292 138 E C -0.114 176.461 176.600 -0.043 0.000 1.039 138 E CA 0.905 57.280 56.400 -0.042 0.000 1.018 138 E CB -0.397 29.281 29.700 -0.037 0.000 1.074 138 E HN 0.484 nan 8.360 nan 0.000 0.467 139 T N -0.619 113.910 114.554 -0.041 0.000 0.547 139 T HA -0.095 4.253 4.350 -0.002 0.000 0.773 139 T C -2.370 172.301 174.700 -0.048 0.000 0.992 139 T CA -0.351 61.723 62.100 -0.044 0.000 4.073 139 T CB -1.050 67.792 68.868 -0.043 0.000 2.301 139 T HN 0.439 nan 8.240 nan 0.000 0.397 140 P HA 0.397 nan 4.420 nan 0.000 0.268 140 P C 0.961 178.221 177.300 -0.066 0.000 1.205 140 P CA 0.340 63.405 63.100 -0.058 0.000 0.771 140 P CB 0.397 32.059 31.700 -0.064 0.000 0.858 141 G N 2.205 110.966 108.800 -0.065 0.000 2.653 141 G HA2 0.368 4.327 3.960 -0.002 0.000 0.265 141 G HA3 0.368 4.327 3.960 -0.002 0.000 0.265 141 G C -0.360 174.469 174.900 -0.118 0.000 1.237 141 G CA -0.674 44.384 45.100 -0.069 0.000 0.946 141 G HN 0.419 nan 8.290 nan 0.000 0.522 142 I N 0.859 121.345 120.570 -0.141 0.000 2.342 142 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 142 I C 0.155 176.044 176.117 -0.380 0.000 1.010 142 I CA -0.576 60.559 61.300 -0.276 0.000 1.308 142 I CB 1.114 38.951 38.000 -0.271 0.000 1.400 142 I HN 0.124 nan 8.210 nan 0.000 0.488 143 R N 5.884 126.104 120.500 -0.466 0.000 2.407 143 R HA 0.580 4.918 4.340 -0.002 0.000 0.303 143 R C -1.287 174.626 176.300 -0.645 0.000 0.981 143 R CA -0.762 55.069 56.100 -0.448 0.000 0.905 143 R CB 1.669 31.806 30.300 -0.271 0.000 1.099 143 R HN 0.423 nan 8.270 nan 0.000 0.459 144 Y N -0.023 119.912 120.300 -0.609 0.000 2.638 144 Y HA 0.342 4.891 4.550 -0.002 0.000 0.339 144 Y C 0.037 175.676 175.900 -0.436 0.000 1.084 144 Y CA -0.804 56.951 58.100 -0.575 0.000 1.068 144 Y CB 2.048 40.010 38.460 -0.830 0.000 1.294 144 Y HN 0.454 nan 8.280 nan 0.000 0.480 145 Q N -0.464 119.336 119.800 0.001 0.000 2.435 145 Q HA 0.503 4.842 4.340 -0.002 0.000 0.282 145 Q C -2.172 173.900 176.000 0.120 0.000 1.020 145 Q CA -1.077 54.800 55.803 0.123 0.000 0.820 145 Q CB 2.041 30.818 28.738 0.065 0.000 1.436 145 Q HN 0.626 nan 8.270 nan 0.000 0.395 146 Y N 1.176 121.574 120.300 0.164 0.000 2.326 146 Y HA 0.199 4.748 4.550 -0.003 0.000 0.333 146 Y C 0.618 176.542 175.900 0.040 0.000 1.240 146 Y CA 0.625 58.785 58.100 0.100 0.000 1.365 146 Y CB 1.206 39.730 38.460 0.106 0.000 1.289 146 Y HN 0.802 nan 8.280 nan 0.000 0.548 147 N N -0.318 118.484 118.700 0.170 0.000 2.382 147 N HA 0.100 4.839 4.740 -0.002 0.000 0.200 147 N C -0.572 175.027 175.510 0.148 0.000 1.122 147 N CA 0.048 53.166 53.050 0.114 0.000 0.870 147 N CB 0.706 39.226 38.487 0.056 0.000 1.176 147 N HN 0.339 nan 8.380 nan 0.000 0.474 148 V N -0.668 119.370 119.914 0.207 0.000 3.302 148 V HA 0.475 4.594 4.120 -0.002 0.000 0.316 148 V C 0.095 176.353 176.094 0.274 0.000 1.111 148 V CA -1.222 61.229 62.300 0.252 0.000 1.029 148 V CB 0.830 32.824 31.823 0.284 0.000 1.170 148 V HN -0.040 nan 8.190 nan 0.000 0.452 149 L N 2.867 124.265 121.223 0.292 0.000 2.361 149 L HA 0.389 4.728 4.340 -0.002 0.000 0.278 149 L C -2.163 174.862 176.870 0.258 0.000 1.113 149 L CA -1.367 53.584 54.840 0.185 0.000 0.849 149 L CB 0.644 42.759 42.059 0.094 0.000 1.155 149 L HN 0.521 nan 8.230 nan 0.000 0.452 150 P HA 0.137 nan 4.420 nan 0.000 0.282 150 P C -0.899 176.531 177.300 0.216 0.000 1.249 150 P CA -0.745 62.292 63.100 -0.105 0.000 0.806 150 P CB 0.939 32.163 31.700 -0.792 0.000 0.984 151 Q N 1.124 121.143 119.800 0.364 0.000 2.300 151 Q HA 0.370 4.708 4.340 -0.002 0.000 0.280 151 Q C 1.438 177.632 176.000 0.322 0.000 1.033 151 Q CA 2.027 58.012 55.803 0.303 0.000 0.903 151 Q CB -0.535 28.300 28.738 0.162 0.000 1.195 151 Q HN 0.842 nan 8.270 nan 0.000 0.386 152 G N 2.268 111.228 108.800 0.266 0.000 2.195 152 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.246 152 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.246 152 G C -0.480 174.568 174.900 0.246 0.000 0.984 152 G CA -0.025 45.230 45.100 0.259 0.000 0.633 152 G HN 0.635 nan 8.290 nan 0.000 0.525 153 W N 2.086 123.332 121.300 -0.090 0.000 2.261 153 W HA 0.633 5.292 4.660 -0.003 0.000 0.323 153 W C 1.363 177.734 176.519 -0.246 0.000 1.243 153 W CA -0.324 56.845 57.345 -0.293 0.000 1.210 153 W CB 0.943 30.037 29.460 -0.610 0.000 1.149 153 W HN 0.103 nan 8.180 nan 0.000 0.562 154 K N 2.728 122.604 120.400 -0.873 0.000 2.089 154 K HA -0.175 4.144 4.320 -0.002 0.000 0.210 154 K C 1.826 177.618 176.600 -1.348 0.000 1.048 154 K CA 2.173 57.927 56.287 -0.888 0.000 0.926 154 K CB -0.607 31.544 32.500 -0.582 0.000 0.714 154 K HN 0.752 nan 8.250 nan 0.000 0.448 155 G N -0.775 106.511 108.800 -2.525 0.000 2.712 155 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.212 155 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.212 155 G C 1.191 175.264 174.900 -1.380 0.000 1.142 155 G CA 0.348 43.813 45.100 -2.725 0.000 0.789 155 G HN 0.259 nan 8.290 nan 0.000 0.535 156 S N 1.958 117.106 115.700 -0.919 0.000 2.354 156 S HA -0.101 4.368 4.470 -0.002 0.000 0.219 156 S C 0.136 174.292 174.600 -0.740 0.000 1.035 156 S CA 1.603 59.361 58.200 -0.736 0.000 1.037 156 S CB -0.974 61.625 63.200 -1.003 0.000 0.956 156 S HN 0.285 nan 8.310 nan 0.000 0.428 157 P HA -0.111 nan 4.420 nan 0.000 0.217 157 P C 1.352 178.560 177.300 -0.154 0.000 1.151 157 P CA 1.649 64.614 63.100 -0.225 0.000 0.849 157 P CB -0.128 31.475 31.700 -0.162 0.000 0.787 158 A N -0.911 121.733 122.820 -0.293 0.000 1.854 158 A HA -0.137 4.182 4.320 -0.002 0.000 0.214 158 A C 2.211 179.723 177.584 -0.121 0.000 1.192 158 A CA 1.370 53.289 52.037 -0.196 0.000 0.611 158 A CB -1.543 17.295 19.000 -0.270 0.000 0.832 158 A HN 0.094 nan 8.150 nan 0.000 0.442 159 I N -1.654 118.796 120.570 -0.200 0.000 2.226 159 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 159 I C 2.351 178.444 176.117 -0.040 0.000 1.100 159 I CA 1.616 62.864 61.300 -0.088 0.000 1.374 159 I CB -0.379 37.579 38.000 -0.070 0.000 1.057 159 I HN 0.444 nan 8.210 nan 0.000 0.413 160 F N 1.560 121.426 119.950 -0.142 0.000 2.069 160 F HA -0.320 4.205 4.527 -0.003 0.000 0.298 160 F C 2.726 178.508 175.800 -0.030 0.000 1.113 160 F CA 2.101 60.073 58.000 -0.048 0.000 1.214 160 F CB -0.524 38.490 39.000 0.024 0.000 0.978 160 F HN 0.051 nan 8.300 nan 0.000 0.474 161 Q N 0.017 119.831 119.800 0.024 0.000 2.061 161 Q HA -0.246 4.092 4.340 -0.002 0.000 0.204 161 Q C 2.476 178.397 176.000 -0.132 0.000 0.984 161 Q CA 2.249 58.026 55.803 -0.043 0.000 0.846 161 Q CB -0.534 28.238 28.738 0.056 0.000 0.902 161 Q HN 0.534 nan 8.270 nan 0.000 0.421 162 S N -0.324 115.324 115.700 -0.087 0.000 2.370 162 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 162 S C 2.103 176.613 174.600 -0.151 0.000 1.033 162 S CA 1.780 59.934 58.200 -0.077 0.000 1.011 162 S CB -0.291 62.892 63.200 -0.028 0.000 0.852 162 S HN 0.453 nan 8.310 nan 0.000 0.457 163 S N 1.498 117.073 115.700 -0.210 0.000 2.353 163 S HA -0.105 4.364 4.470 -0.002 0.000 0.222 163 S C 1.832 176.223 174.600 -0.349 0.000 1.035 163 S CA 1.773 59.815 58.200 -0.262 0.000 1.025 163 S CB -0.554 62.486 63.200 -0.266 0.000 0.902 163 S HN 0.668 nan 8.310 nan 0.000 0.440 164 M N 1.738 121.044 119.600 -0.490 0.000 2.549 164 M HA -0.018 4.460 4.480 -0.002 0.000 0.260 164 M C 1.555 177.702 176.300 -0.255 0.000 1.076 164 M CA 1.210 56.255 55.300 -0.426 0.000 1.090 164 M CB -0.850 31.421 32.600 -0.548 0.000 1.418 164 M HN 0.130 nan 8.290 nan 0.000 0.486 165 T N -0.250 114.180 114.554 -0.206 0.000 2.814 165 T HA -0.014 4.334 4.350 -0.002 0.000 0.254 165 T C 1.743 176.356 174.700 -0.145 0.000 1.037 165 T CA 1.180 63.201 62.100 -0.133 0.000 1.143 165 T CB -0.026 68.795 68.868 -0.079 0.000 0.866 165 T HN 0.361 nan 8.240 nan 0.000 0.431 166 K N 0.689 120.985 120.400 -0.173 0.000 2.103 166 K HA 0.007 4.325 4.320 -0.002 0.000 0.207 166 K C 2.086 178.511 176.600 -0.292 0.000 1.048 166 K CA 1.182 57.350 56.287 -0.198 0.000 0.930 166 K CB -0.258 32.122 32.500 -0.201 0.000 0.716 166 K HN 0.330 nan 8.250 nan 0.000 0.444 167 I N 0.492 120.830 120.570 -0.386 0.000 2.353 167 I HA -0.247 3.921 4.170 -0.002 0.000 0.248 167 I C 1.916 177.928 176.117 -0.175 0.000 1.119 167 I CA 1.021 61.993 61.300 -0.546 0.000 1.417 167 I CB -0.101 37.534 38.000 -0.609 0.000 1.078 167 I HN 0.137 nan 8.210 nan 0.000 0.421 168 L N 0.323 121.478 121.223 -0.114 0.000 2.240 168 L HA -0.119 4.219 4.340 -0.002 0.000 0.211 168 L C 2.437 179.313 176.870 0.010 0.000 1.106 168 L CA 0.639 55.466 54.840 -0.022 0.000 0.793 168 L CB -0.417 41.602 42.059 -0.068 0.000 0.927 168 L HN 0.277 nan 8.230 nan 0.000 0.446 169 E N 1.026 121.208 120.200 -0.030 0.000 2.037 169 E HA -0.273 4.075 4.350 -0.002 0.000 0.214 169 E C -0.623 175.980 176.600 0.005 0.000 1.041 169 E CA 2.499 58.889 56.400 -0.017 0.000 0.872 169 E CB -0.930 28.746 29.700 -0.040 0.000 0.785 169 E HN 0.230 nan 8.360 nan 0.000 0.476 170 P HA -0.246 nan 4.420 nan 0.000 0.221 170 P C 1.523 178.801 177.300 -0.038 0.000 1.160 170 P CA 1.799 64.897 63.100 -0.004 0.000 0.933 170 P CB -0.531 31.195 31.700 0.042 0.000 0.793 171 F N 0.606 120.382 119.950 -0.289 0.000 2.333 171 F HA -0.077 4.447 4.527 -0.004 0.000 0.300 171 F C 2.387 178.106 175.800 -0.134 0.000 1.083 171 F CA 1.182 59.017 58.000 -0.274 0.000 1.395 171 F CB -0.434 38.338 39.000 -0.381 0.000 1.056 171 F HN -0.243 nan 8.300 nan 0.000 0.529 172 R N -0.532 120.058 120.500 0.149 0.000 2.240 172 R HA -0.049 4.289 4.340 -0.002 0.000 0.203 172 R C 1.859 178.147 176.300 -0.020 0.000 1.011 172 R CA 0.451 56.603 56.100 0.087 0.000 1.007 172 R CB -0.003 30.335 30.300 0.063 0.000 0.911 172 R HN 0.089 nan 8.270 nan 0.000 0.468 173 K N 1.109 121.481 120.400 -0.047 0.000 1.995 173 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 173 K C 1.673 178.214 176.600 -0.098 0.000 1.041 173 K CA 1.233 57.486 56.287 -0.058 0.000 0.942 173 K CB -0.124 32.348 32.500 -0.046 0.000 0.731 173 K HN 0.075 nan 8.250 nan 0.000 0.439 174 Q N 0.750 120.461 119.800 -0.148 0.000 2.408 174 Q HA -0.016 4.322 4.340 -0.002 0.000 0.214 174 Q C -0.746 175.089 176.000 -0.275 0.000 0.957 174 Q CA 0.821 56.510 55.803 -0.189 0.000 0.965 174 Q CB -0.471 28.148 28.738 -0.198 0.000 0.991 174 Q HN 0.224 nan 8.270 nan 0.000 0.505 175 N N 0.526 119.081 118.700 -0.242 0.000 2.570 175 N HA 0.088 4.827 4.740 -0.002 0.000 0.261 175 N C -2.403 173.049 175.510 -0.097 0.000 1.540 175 N CA -0.578 52.329 53.050 -0.238 0.000 0.959 175 N CB 1.186 39.374 38.487 -0.499 0.000 1.449 175 N HN 0.038 nan 8.380 nan 0.000 0.519 176 P HA -0.203 nan 4.420 nan 0.000 0.217 176 P C 0.288 177.577 177.300 -0.018 0.000 1.151 176 P CA 1.462 64.541 63.100 -0.034 0.000 0.849 176 P CB 0.260 31.939 31.700 -0.036 0.000 0.787 177 D N -0.602 119.787 120.400 -0.020 0.000 2.371 177 D HA 0.016 4.655 4.640 -0.002 0.000 0.221 177 D C 0.757 177.071 176.300 0.022 0.000 0.986 177 D CA 0.634 54.633 54.000 -0.002 0.000 0.899 177 D CB 0.083 40.880 40.800 -0.005 0.000 0.902 177 D HN 0.300 nan 8.370 nan 0.000 0.530 178 I N 0.691 121.283 120.570 0.037 0.000 2.392 178 I HA 0.097 4.265 4.170 -0.002 0.000 0.295 178 I C 0.057 176.214 176.117 0.067 0.000 0.985 178 I CA -0.632 60.721 61.300 0.088 0.000 1.221 178 I CB 2.348 40.447 38.000 0.166 0.000 1.366 178 I HN -0.372 nan 8.210 nan 0.000 0.467 179 V N 7.383 127.332 119.914 0.060 0.000 2.407 179 V HA 0.470 4.589 4.120 -0.002 0.000 0.278 179 V C -0.175 175.916 176.094 -0.005 0.000 1.037 179 V CA -0.360 61.930 62.300 -0.018 0.000 0.900 179 V CB 1.295 33.106 31.823 -0.020 0.000 0.983 179 V HN 0.467 nan 8.190 nan 0.000 0.459 180 I N 6.452 126.958 120.570 -0.107 0.000 2.447 180 I HA 0.399 4.568 4.170 -0.002 0.000 0.287 180 I C -1.298 174.700 176.117 -0.198 0.000 1.023 180 I CA -0.574 60.682 61.300 -0.073 0.000 1.083 180 I CB 1.702 39.676 38.000 -0.043 0.000 1.245 180 I HN 0.457 nan 8.210 nan 0.000 0.434 181 Y N 4.715 125.018 120.300 0.004 0.000 2.328 181 Y HA 0.387 4.934 4.550 -0.004 0.000 0.337 181 Y C 0.053 175.883 175.900 -0.117 0.000 1.008 181 Y CA -0.414 57.692 58.100 0.010 0.000 1.129 181 Y CB 1.391 39.946 38.460 0.158 0.000 1.185 181 Y HN 0.438 nan 8.280 nan 0.000 0.476 182 Q N 3.628 123.477 119.800 0.082 0.000 2.372 182 Q HA 0.281 4.619 4.340 -0.002 0.000 0.259 182 Q C -1.674 174.410 176.000 0.141 0.000 0.993 182 Q CA -0.695 55.120 55.803 0.020 0.000 0.854 182 Q CB 1.647 30.395 28.738 0.016 0.000 1.231 182 Q HN 0.629 nan 8.270 nan 0.000 0.462 183 Y N 4.557 124.824 120.300 -0.055 0.000 2.349 183 Y HA 0.292 4.841 4.550 -0.002 0.000 0.324 183 Y C 0.187 176.143 175.900 0.094 0.000 1.005 183 Y CA -0.406 57.759 58.100 0.108 0.000 1.240 183 Y CB 0.400 39.064 38.460 0.341 0.000 1.117 183 Y HN 0.872 nan 8.280 nan 0.000 0.463 184 M N 1.294 120.629 119.600 -0.441 0.000 7.319 184 M HA -0.355 4.123 4.480 -0.002 0.000 0.298 184 M C 0.079 176.329 176.300 -0.084 0.000 0.480 184 M CA 2.363 57.464 55.300 -0.333 0.000 1.311 184 M CB -0.876 31.422 32.600 -0.504 0.000 0.421 184 M HN 0.744 nan 8.290 nan 0.000 0.605 185 D N 0.305 120.619 120.400 -0.143 0.000 2.643 185 D HA 0.394 5.033 4.640 -0.002 0.000 0.244 185 D C -0.848 175.440 176.300 -0.021 0.000 1.257 185 D CA -0.022 53.910 54.000 -0.114 0.000 0.831 185 D CB -0.014 40.520 40.800 -0.445 0.000 1.043 185 D HN 0.262 nan 8.370 nan 0.000 0.488 186 D N -0.030 120.357 120.400 -0.021 0.000 2.350 186 D HA 0.531 5.169 4.640 -0.002 0.000 0.238 186 D C -0.659 175.462 176.300 -0.298 0.000 0.989 186 D CA -0.497 53.440 54.000 -0.106 0.000 0.921 186 D CB 1.987 42.768 40.800 -0.033 0.000 1.297 186 D HN -0.001 nan 8.370 nan 0.000 0.490 187 L N 1.840 122.833 121.223 -0.382 0.000 2.438 187 L HA 0.405 4.743 4.340 -0.002 0.000 0.270 187 L C -1.318 175.339 176.870 -0.355 0.000 0.972 187 L CA -0.781 53.850 54.840 -0.347 0.000 0.831 187 L CB 1.541 43.517 42.059 -0.138 0.000 1.273 187 L HN 0.394 nan 8.230 nan 0.000 0.405 188 Y N 2.945 123.276 120.300 0.051 0.000 2.328 188 Y HA 0.517 5.066 4.550 -0.002 0.000 0.333 188 Y C -0.138 175.822 175.900 0.101 0.000 0.958 188 Y CA -1.184 56.922 58.100 0.010 0.000 1.167 188 Y CB 2.038 40.457 38.460 -0.068 0.000 1.151 188 Y HN 0.134 nan 8.280 nan 0.000 0.470 189 V N 2.922 122.962 119.914 0.209 0.000 2.409 189 V HA 0.841 4.959 4.120 -0.002 0.000 0.291 189 V C 0.120 176.364 176.094 0.251 0.000 1.020 189 V CA -0.648 61.762 62.300 0.184 0.000 0.848 189 V CB 1.325 33.221 31.823 0.121 0.000 0.990 189 V HN 0.927 nan 8.190 nan 0.000 0.430 190 G N 2.629 111.564 108.800 0.226 0.000 2.620 190 G HA2 0.796 4.755 3.960 -0.002 0.000 0.301 190 G HA3 0.796 4.755 3.960 -0.002 0.000 0.301 190 G C -0.768 174.217 174.900 0.141 0.000 1.347 190 G CA -0.146 45.064 45.100 0.184 0.000 0.971 190 G HN 0.995 nan 8.290 nan 0.000 0.488 191 S N -0.526 115.199 115.700 0.042 0.000 2.671 191 S HA 0.564 5.032 4.470 -0.002 0.000 0.277 191 S C -0.936 173.635 174.600 -0.049 0.000 1.165 191 S CA -0.723 57.501 58.200 0.041 0.000 0.822 191 S CB 2.386 65.686 63.200 0.167 0.000 1.150 191 S HN 0.282 nan 8.310 nan 0.000 0.479 192 D N 0.568 120.961 120.400 -0.012 0.000 2.388 192 D HA 0.356 4.994 4.640 -0.002 0.000 0.221 192 D C 0.355 176.644 176.300 -0.018 0.000 1.133 192 D CA 0.030 54.015 54.000 -0.026 0.000 0.831 192 D CB -0.083 40.711 40.800 -0.011 0.000 0.962 192 D HN 0.446 nan 8.370 nan 0.000 0.502 193 L N 0.345 121.564 121.223 -0.006 0.000 2.490 193 L HA 0.283 4.622 4.340 -0.002 0.000 0.245 193 L C 0.513 177.387 176.870 0.007 0.000 1.185 193 L CA -0.808 54.046 54.840 0.023 0.000 0.813 193 L CB 0.314 42.421 42.059 0.080 0.000 1.233 193 L HN -0.247 nan 8.230 nan 0.000 0.489 194 E N -0.251 119.968 120.200 0.032 0.000 2.249 194 E HA 0.237 4.586 4.350 -0.002 0.000 0.280 194 E C 0.894 177.535 176.600 0.068 0.000 1.016 194 E CA -0.391 56.028 56.400 0.031 0.000 0.830 194 E CB 1.118 30.835 29.700 0.028 0.000 1.081 194 E HN 0.401 nan 8.360 nan 0.000 0.395 195 I N 2.079 122.690 120.570 0.070 0.000 2.244 195 I HA -0.402 3.767 4.170 -0.002 0.000 0.252 195 I C 1.823 178.019 176.117 0.131 0.000 1.062 195 I CA 1.928 63.302 61.300 0.123 0.000 1.342 195 I CB -0.549 37.507 38.000 0.093 0.000 1.031 195 I HN 0.831 nan 8.210 nan 0.000 0.433 196 G N 1.157 110.009 108.800 0.087 0.000 2.900 196 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.212 196 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.212 196 G C 1.126 176.076 174.900 0.083 0.000 1.359 196 G CA 0.999 46.142 45.100 0.070 0.000 0.800 196 G HN 0.579 nan 8.290 nan 0.000 0.680 197 Q N 0.463 120.312 119.800 0.082 0.000 2.557 197 Q HA -0.058 4.281 4.340 -0.002 0.000 0.217 197 Q C 1.679 177.753 176.000 0.123 0.000 0.978 197 Q CA 1.131 56.983 55.803 0.081 0.000 0.950 197 Q CB -0.344 28.431 28.738 0.062 0.000 0.991 197 Q HN 0.868 nan 8.270 nan 0.000 0.533 198 H N 1.292 120.392 119.070 0.049 0.000 2.355 198 H HA 0.186 4.743 4.556 0.001 0.000 0.312 198 H C 1.569 176.939 175.328 0.070 0.000 1.051 198 H CA 0.174 56.260 56.048 0.063 0.000 1.389 198 H CB 0.435 30.233 29.762 0.060 0.000 1.455 198 H HN 0.144 nan 8.280 nan 0.000 0.575 199 R N -0.110 120.410 120.500 0.033 0.000 2.200 199 R HA -0.094 4.244 4.340 -0.002 0.000 0.234 199 R C 2.093 178.377 176.300 -0.027 0.000 1.127 199 R CA 1.677 57.769 56.100 -0.014 0.000 0.989 199 R CB -0.004 30.331 30.300 0.057 0.000 0.869 199 R HN 0.277 nan 8.270 nan 0.000 0.459 200 T N 0.095 114.650 114.554 0.002 0.000 2.939 200 T HA 0.007 4.356 4.350 -0.002 0.000 0.254 200 T C 1.674 176.387 174.700 0.021 0.000 1.041 200 T CA 0.587 62.698 62.100 0.018 0.000 1.142 200 T CB 0.166 69.055 68.868 0.035 0.000 0.874 200 T HN 0.041 nan 8.240 nan 0.000 0.452 201 K N 0.888 121.296 120.400 0.014 0.000 2.148 201 K HA 0.103 4.421 4.320 -0.002 0.000 0.204 201 K C 2.043 178.690 176.600 0.077 0.000 1.050 201 K CA 0.849 57.175 56.287 0.066 0.000 0.942 201 K CB -0.396 32.156 32.500 0.086 0.000 0.724 201 K HN 0.338 nan 8.250 nan 0.000 0.446 202 I N 1.126 121.649 120.570 -0.079 0.000 2.756 202 I HA -0.186 3.983 4.170 -0.002 0.000 0.262 202 I C 2.092 178.199 176.117 -0.017 0.000 1.225 202 I CA 0.886 62.131 61.300 -0.092 0.000 1.472 202 I CB 0.166 38.030 38.000 -0.227 0.000 1.094 202 I HN 0.058 nan 8.210 nan 0.000 0.454 203 E N 0.063 120.271 120.200 0.014 0.000 2.190 203 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 203 E C 1.894 178.541 176.600 0.078 0.000 0.978 203 E CA 0.594 57.017 56.400 0.038 0.000 0.839 203 E CB 0.043 29.762 29.700 0.033 0.000 0.787 203 E HN 0.552 nan 8.360 nan 0.000 0.473 204 E N 0.782 121.056 120.200 0.123 0.000 2.152 204 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 204 E C 2.179 178.942 176.600 0.271 0.000 0.983 204 E CA 0.301 56.816 56.400 0.190 0.000 0.818 204 E CB 0.037 29.857 29.700 0.199 0.000 0.758 204 E HN 0.154 nan 8.360 nan 0.000 0.467 205 L N 1.041 122.393 121.223 0.215 0.000 1.976 205 L HA -0.179 4.159 4.340 -0.002 0.000 0.209 205 L C 2.639 179.491 176.870 -0.030 0.000 1.071 205 L CA 1.587 56.369 54.840 -0.096 0.000 0.746 205 L CB -0.391 41.498 42.059 -0.285 0.000 0.890 205 L HN 0.200 nan 8.230 nan 0.000 0.432 206 R N -0.513 119.986 120.500 -0.001 0.000 2.096 206 R HA -0.274 4.065 4.340 -0.002 0.000 0.240 206 R C 2.175 178.506 176.300 0.052 0.000 1.139 206 R CA 1.814 57.925 56.100 0.017 0.000 0.952 206 R CB -0.606 29.708 30.300 0.024 0.000 0.854 206 R HN 0.396 nan 8.270 nan 0.000 0.436 207 Q N 0.592 120.440 119.800 0.081 0.000 2.030 207 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 207 Q C 1.979 178.050 176.000 0.117 0.000 0.986 207 Q CA 2.109 57.965 55.803 0.089 0.000 0.843 207 Q CB -0.512 28.286 28.738 0.100 0.000 0.904 207 Q HN 0.500 nan 8.270 nan 0.000 0.420 208 H N -0.629 118.507 119.070 0.111 0.000 2.390 208 H HA -0.097 4.457 4.556 -0.002 0.000 0.298 208 H C 1.607 177.082 175.328 0.244 0.000 1.106 208 H CA 1.978 58.138 56.048 0.186 0.000 1.297 208 H CB -0.160 29.744 29.762 0.235 0.000 1.375 208 H HN 0.315 nan 8.280 nan 0.000 0.509 209 L N -0.596 120.646 121.223 0.032 0.000 2.072 209 L HA -0.106 4.232 4.340 -0.002 0.000 0.205 209 L C 2.596 179.496 176.870 0.050 0.000 1.079 209 L CA 0.771 55.626 54.840 0.025 0.000 0.752 209 L CB -0.400 41.670 42.059 0.019 0.000 0.906 209 L HN 0.296 nan 8.230 nan 0.000 0.436 210 L N -0.213 121.023 121.223 0.020 0.000 2.079 210 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 210 L C 2.867 179.693 176.870 -0.072 0.000 1.081 210 L CA 0.924 55.763 54.840 -0.001 0.000 0.752 210 L CB -0.432 41.629 42.059 0.002 0.000 0.896 210 L HN 0.286 nan 8.230 nan 0.000 0.433 211 R N -0.403 120.000 120.500 -0.162 0.000 2.249 211 R HA -0.214 4.125 4.340 -0.002 0.000 0.230 211 R C 1.162 177.079 176.300 -0.638 0.000 1.121 211 R CA 1.411 57.274 56.100 -0.394 0.000 0.997 211 R CB -0.328 29.678 30.300 -0.490 0.000 0.867 211 R HN 0.452 nan 8.270 nan 0.000 0.465 212 W N -1.022 120.202 121.300 -0.128 0.000 3.132 212 W HA 0.276 4.934 4.660 -0.003 0.000 0.364 212 W C 1.112 177.601 176.519 -0.050 0.000 1.129 212 W CA 0.345 57.625 57.345 -0.108 0.000 1.815 212 W CB 0.644 29.994 29.460 -0.182 0.000 1.099 212 W HN 0.285 nan 8.180 nan 0.000 0.605 213 G N 0.788 109.653 108.800 0.107 0.000 2.157 213 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.248 213 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.248 213 G C -0.206 174.766 174.900 0.120 0.000 0.979 213 G CA -0.310 44.852 45.100 0.104 0.000 0.650 213 G HN 0.136 nan 8.290 nan 0.000 0.529 214 L N 2.178 123.472 121.223 0.118 0.000 2.276 214 L HA 0.559 4.897 4.340 -0.002 0.000 0.286 214 L C 0.849 177.766 176.870 0.079 0.000 1.024 214 L CA -0.220 54.688 54.840 0.113 0.000 0.826 214 L CB 1.644 43.769 42.059 0.110 0.000 1.211 214 L HN 0.310 nan 8.230 nan 0.000 0.422 215 T N 0.314 114.913 114.554 0.075 0.000 2.882 215 T HA 0.669 5.018 4.350 -0.002 0.000 0.287 215 T C 0.081 174.809 174.700 0.047 0.000 0.992 215 T CA -0.389 61.743 62.100 0.053 0.000 1.076 215 T CB 1.463 70.358 68.868 0.046 0.000 0.961 215 T HN 0.646 nan 8.240 nan 0.000 0.490 216 T N 1.520 116.098 114.554 0.040 0.000 2.901 216 T HA 0.737 5.085 4.350 -0.002 0.000 0.293 216 T C -2.913 171.814 174.700 0.044 0.000 1.084 216 T CA -1.715 60.406 62.100 0.036 0.000 1.008 216 T CB 1.196 70.081 68.868 0.028 0.000 1.170 216 T HN 0.571 nan 8.240 nan 0.000 0.509 217 P HA 0.301 nan 4.420 nan 0.000 0.273 217 P C -1.016 176.350 177.300 0.110 0.000 1.250 217 P CA -0.077 63.076 63.100 0.090 0.000 0.793 217 P CB 0.465 32.224 31.700 0.099 0.000 1.011 218 D N -0.885 119.620 120.400 0.175 0.000 2.423 218 D HA 0.258 4.897 4.640 -0.002 0.000 0.235 218 D C -0.417 175.930 176.300 0.078 0.000 1.011 218 D CA -0.902 53.168 54.000 0.118 0.000 0.963 218 D CB 1.439 42.313 40.800 0.122 0.000 1.349 218 D HN 0.014 nan 8.370 nan 0.000 0.508 219 K N 0.193 120.610 120.400 0.029 0.000 2.542 219 K HA -0.137 4.182 4.320 -0.002 0.000 0.276 219 K C 1.006 177.548 176.600 -0.096 0.000 0.963 219 K CA 1.574 57.860 56.287 -0.001 0.000 0.975 219 K CB 0.292 32.793 32.500 0.002 0.000 0.901 219 K HN 0.780 nan 8.250 nan 0.000 0.506 220 K N 0.183 120.527 120.400 -0.094 0.000 3.218 220 K HA -0.324 3.994 4.320 -0.002 0.000 0.337 220 K C 0.413 176.897 176.600 -0.194 0.000 0.705 220 K CA 1.853 58.025 56.287 -0.192 0.000 1.482 220 K CB -1.454 30.844 32.500 -0.337 0.000 1.173 220 K HN 0.829 nan 8.250 nan 0.000 0.488 221 H N 0.717 119.814 119.070 0.045 0.000 2.604 221 H HA 0.255 4.810 4.556 -0.002 0.000 0.273 221 H C 0.211 175.573 175.328 0.056 0.000 0.971 221 H CA 0.008 56.083 56.048 0.045 0.000 1.249 221 H CB 0.333 30.118 29.762 0.037 0.000 1.449 221 H HN 0.258 nan 8.280 nan 0.000 0.512 222 Q N 2.529 122.422 119.800 0.156 0.000 2.247 222 Q HA -0.003 4.336 4.340 -0.002 0.000 0.288 222 Q C -0.319 175.766 176.000 0.143 0.000 1.079 222 Q CA 0.238 56.119 55.803 0.130 0.000 0.932 222 Q CB 0.609 29.411 28.738 0.106 0.000 1.133 222 Q HN 0.275 nan 8.270 nan 0.000 0.377 223 K N 2.435 122.926 120.400 0.152 0.000 2.559 223 K HA -0.107 4.211 4.320 -0.002 0.000 0.279 223 K C -0.311 176.468 176.600 0.299 0.000 0.967 223 K CA 0.809 57.218 56.287 0.203 0.000 1.000 223 K CB 0.335 32.946 32.500 0.185 0.000 0.890 223 K HN 0.467 nan 8.250 nan 0.000 0.501 224 E N 2.302 122.656 120.200 0.257 0.000 2.207 224 E HA 0.268 4.617 4.350 -0.002 0.000 0.270 224 E C -2.403 174.239 176.600 0.071 0.000 0.927 224 E CA -2.190 54.318 56.400 0.180 0.000 0.799 224 E CB 1.386 31.137 29.700 0.086 0.000 1.172 224 E HN 0.298 nan 8.360 nan 0.000 0.404 225 P HA 0.070 nan 4.420 nan 0.000 0.269 225 P C -2.416 174.713 177.300 -0.285 0.000 1.209 225 P CA -0.882 61.846 63.100 -0.620 0.000 0.776 225 P CB -0.113 31.259 31.700 -0.547 0.000 0.876 226 P HA 0.171 nan 4.420 nan 0.000 0.282 226 P C -0.750 176.385 177.300 -0.276 0.000 1.274 226 P CA -0.161 62.617 63.100 -0.537 0.000 0.770 226 P CB 0.135 31.363 31.700 -0.787 0.000 0.867 227 F N 3.014 122.909 119.950 -0.091 0.000 2.571 227 F HA 0.046 4.573 4.527 -0.001 0.000 0.384 227 F C 0.913 176.745 175.800 0.053 0.000 1.058 227 F CA -0.076 57.912 58.000 -0.020 0.000 1.200 227 F CB -0.380 38.578 39.000 -0.071 0.000 1.077 227 F HN 0.135 nan 8.300 nan 0.000 0.558 228 L N 4.673 126.065 121.223 0.282 0.000 2.278 228 L HA 0.240 4.578 4.340 -0.002 0.000 0.287 228 L C -0.809 176.251 176.870 0.317 0.000 1.072 228 L CA -0.390 54.595 54.840 0.242 0.000 0.819 228 L CB 0.383 42.536 42.059 0.156 0.000 1.176 228 L HN 0.710 nan 8.230 nan 0.000 0.435 229 W N 6.690 128.056 121.300 0.111 0.000 3.036 229 W HA 0.451 5.111 4.660 -0.000 0.000 0.337 229 W C 0.140 176.729 176.519 0.117 0.000 1.055 229 W CA -1.014 56.362 57.345 0.052 0.000 1.248 229 W CB 1.106 30.519 29.460 -0.077 0.000 1.335 229 W HN 0.460 nan 8.180 nan 0.000 0.446 230 M N 5.588 124.848 119.600 -0.566 0.000 2.818 230 M HA -0.178 4.300 4.480 -0.002 0.000 0.194 230 M C 1.064 177.152 176.300 -0.354 0.000 0.586 230 M CA 2.331 57.211 55.300 -0.701 0.000 0.664 230 M CB -1.171 30.459 32.600 -1.616 0.000 2.418 230 M HN 1.592 nan 8.290 nan 0.000 0.517 231 G N -2.536 106.146 108.800 -0.196 0.000 2.179 231 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.220 231 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.220 231 G C -0.214 174.743 174.900 0.096 0.000 0.990 231 G CA -0.003 45.001 45.100 -0.160 0.000 0.646 231 G HN 0.674 nan 8.290 nan 0.000 0.517 232 Y N -0.246 120.279 120.300 0.374 0.000 2.621 232 Y HA 0.750 5.299 4.550 -0.002 0.000 0.334 232 Y C 0.471 176.575 175.900 0.341 0.000 1.074 232 Y CA -1.200 57.148 58.100 0.413 0.000 1.149 232 Y CB 1.444 40.146 38.460 0.403 0.000 1.302 232 Y HN 0.062 nan 8.280 nan 0.000 0.501 233 E N 1.580 122.107 120.200 0.544 0.000 2.235 233 E HA 0.424 4.772 4.350 -0.002 0.000 0.252 233 E C -1.824 174.977 176.600 0.336 0.000 0.886 233 E CA -0.328 56.272 56.400 0.333 0.000 0.767 233 E CB 0.594 30.505 29.700 0.352 0.000 1.205 233 E HN 0.517 nan 8.360 nan 0.000 0.421 234 L N 4.996 126.345 121.223 0.210 0.000 2.270 234 L HA 0.395 4.734 4.340 -0.002 0.000 0.286 234 L C -0.067 176.794 176.870 -0.016 0.000 1.059 234 L CA -0.580 54.407 54.840 0.245 0.000 0.839 234 L CB -0.012 42.192 42.059 0.241 0.000 1.221 234 L HN 0.541 nan 8.230 nan 0.000 0.431 235 H N 3.311 122.469 119.070 0.148 0.000 2.437 235 H HA 0.280 4.834 4.556 -0.004 0.000 0.338 235 H C -1.516 173.878 175.328 0.111 0.000 1.495 235 H CA -1.509 54.556 56.048 0.029 0.000 1.453 235 H CB 0.283 30.042 29.762 -0.005 0.000 1.707 235 H HN 0.262 nan 8.280 nan 0.000 0.655 236 P HA 0.003 nan 4.420 nan 0.000 0.240 236 P C -0.067 177.402 177.300 0.283 0.000 1.190 236 P CA 0.898 64.091 63.100 0.155 0.000 0.781 236 P CB 0.493 32.219 31.700 0.043 0.000 0.931 237 D N -1.419 119.141 120.400 0.267 0.000 2.539 237 D HA 0.071 4.709 4.640 -0.002 0.000 0.232 237 D C 0.381 176.709 176.300 0.046 0.000 1.256 237 D CA 0.040 54.170 54.000 0.216 0.000 0.810 237 D CB 0.541 41.384 40.800 0.071 0.000 1.090 237 D HN 0.219 nan 8.370 nan 0.000 0.519 238 K N -0.845 119.521 120.400 -0.057 0.000 2.614 238 K HA 0.502 4.820 4.320 -0.002 0.000 0.293 238 K C -1.439 175.073 176.600 -0.145 0.000 1.045 238 K CA -1.021 55.098 56.287 -0.280 0.000 0.880 238 K CB 1.500 33.820 32.500 -0.299 0.000 1.552 238 K HN 0.095 nan 8.250 nan 0.000 0.404 239 W N -0.309 120.876 121.300 -0.192 0.000 3.042 239 W HA 0.730 5.387 4.660 -0.005 0.000 0.342 239 W C -1.718 174.862 176.519 0.102 0.000 1.240 239 W CA -0.871 56.486 57.345 0.020 0.000 1.166 239 W CB 1.332 30.768 29.460 -0.040 0.000 1.469 239 W HN 0.837 nan 8.180 nan 0.000 0.579 240 T N 0.097 114.866 114.554 0.358 0.000 2.700 240 T HA 0.400 4.749 4.350 -0.002 0.000 0.307 240 T C -0.989 174.004 174.700 0.489 0.000 1.580 240 T CA -0.155 61.995 62.100 0.084 0.000 0.992 240 T CB 0.924 69.787 68.868 -0.007 0.000 1.577 240 T HN 0.987 nan 8.240 nan 0.000 0.496 241 V N 0.877 121.003 119.914 0.352 0.000 3.083 241 V HA 0.660 4.779 4.120 -0.002 0.000 0.306 241 V C 0.338 176.646 176.094 0.356 0.000 1.077 241 V CA -0.579 61.959 62.300 0.396 0.000 1.073 241 V CB 0.800 32.751 31.823 0.213 0.000 1.081 241 V HN 0.963 nan 8.190 nan 0.000 0.474 242 Q N 1.759 121.769 119.800 0.348 0.000 2.354 242 Q HA 0.351 4.689 4.340 -0.002 0.000 0.244 242 Q C -2.341 173.772 176.000 0.189 0.000 0.969 242 Q CA -1.497 54.445 55.803 0.232 0.000 0.885 242 Q CB 0.595 29.426 28.738 0.156 0.000 1.241 242 Q HN 0.649 nan 8.270 nan 0.000 0.461 243 P HA -0.157 nan 4.420 nan 0.000 0.255 243 P C -1.330 176.016 177.300 0.077 0.000 1.141 243 P CA 0.839 64.000 63.100 0.101 0.000 0.767 243 P CB 0.100 31.844 31.700 0.074 0.000 0.726 244 I N 4.378 124.984 120.570 0.060 0.000 2.328 244 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 244 I C 0.138 176.255 176.117 0.000 0.000 1.012 244 I CA -0.513 60.804 61.300 0.028 0.000 1.195 244 I CB 1.562 39.560 38.000 -0.004 0.000 1.350 244 I HN 0.044 nan 8.210 nan 0.000 0.464 245 V N 7.909 127.829 119.914 0.010 0.000 2.334 245 V HA 0.516 4.634 4.120 -0.002 0.000 0.281 245 V C -0.454 175.655 176.094 0.025 0.000 1.016 245 V CA -0.537 61.769 62.300 0.010 0.000 0.832 245 V CB 1.154 32.983 31.823 0.010 0.000 0.999 245 V HN 0.560 nan 8.190 nan 0.000 0.439 246 L N 9.359 130.601 121.223 0.032 0.000 2.261 246 L HA 0.474 4.813 4.340 -0.002 0.000 0.289 246 L C -1.902 175.037 176.870 0.115 0.000 1.059 246 L CA -1.744 53.146 54.840 0.083 0.000 0.816 246 L CB 0.999 43.100 42.059 0.070 0.000 1.191 246 L HN 0.473 nan 8.230 nan 0.000 0.431 247 P HA -0.013 nan 4.420 nan 0.000 0.261 247 P C -0.599 176.741 177.300 0.067 0.000 1.183 247 P CA 0.151 63.276 63.100 0.041 0.000 0.761 247 P CB 0.436 32.101 31.700 -0.058 0.000 0.785 248 E N 3.230 123.426 120.200 -0.007 0.000 2.229 248 E HA 0.316 4.664 4.350 -0.002 0.000 0.283 248 E C -0.061 176.438 176.600 -0.168 0.000 1.030 248 E CA -0.371 56.036 56.400 0.012 0.000 0.836 248 E CB 1.565 31.272 29.700 0.011 0.000 1.068 248 E HN 0.412 nan 8.360 nan 0.000 0.401 249 K N 2.636 122.895 120.400 -0.235 0.000 2.543 249 K HA 0.139 4.457 4.320 -0.002 0.000 0.255 249 K C -0.435 175.977 176.600 -0.314 0.000 0.934 249 K CA -0.515 55.482 56.287 -0.484 0.000 0.810 249 K CB 1.627 33.455 32.500 -1.120 0.000 1.315 249 K HN 0.097 nan 8.250 nan 0.000 0.433 250 D N 0.708 120.980 120.400 -0.213 0.000 2.119 250 D HA -0.089 4.549 4.640 -0.002 0.000 0.199 250 D C -0.087 176.164 176.300 -0.081 0.000 0.987 250 D CA 1.484 55.425 54.000 -0.098 0.000 0.858 250 D CB 0.062 40.811 40.800 -0.085 0.000 1.008 250 D HN 0.432 nan 8.370 nan 0.000 0.450 251 S N -0.675 114.946 115.700 -0.131 0.000 2.541 251 S HA 0.407 4.876 4.470 -0.002 0.000 0.283 251 S C -0.790 173.723 174.600 -0.145 0.000 1.196 251 S CA -0.666 57.502 58.200 -0.053 0.000 1.062 251 S CB 0.909 64.091 63.200 -0.030 0.000 1.009 251 S HN 0.164 nan 8.310 nan 0.000 0.502 252 W N 1.830 123.122 121.300 -0.012 0.000 2.478 252 W HA 0.462 5.120 4.660 -0.003 0.000 0.318 252 W C 0.749 177.260 176.519 -0.012 0.000 1.062 252 W CA -0.586 56.751 57.345 -0.013 0.000 1.210 252 W CB 1.149 30.601 29.460 -0.014 0.000 1.325 252 W HN 0.668 nan 8.180 nan 0.000 0.496 253 T N -1.289 113.370 114.554 0.174 0.000 2.934 253 T HA 0.286 4.634 4.350 -0.002 0.000 0.283 253 T C 0.904 175.681 174.700 0.128 0.000 1.005 253 T CA -0.766 61.398 62.100 0.108 0.000 1.041 253 T CB 1.330 70.224 68.868 0.044 0.000 1.042 253 T HN 0.220 nan 8.240 nan 0.000 0.505 254 V N 2.022 121.984 119.914 0.080 0.000 2.278 254 V HA -0.256 3.862 4.120 -0.002 0.000 0.251 254 V C 2.839 178.972 176.094 0.065 0.000 1.062 254 V CA 2.653 64.989 62.300 0.061 0.000 1.038 254 V CB -1.454 30.390 31.823 0.036 0.000 0.646 254 V HN 1.039 nan 8.190 nan 0.000 0.447 255 N N 0.303 119.035 118.700 0.054 0.000 2.149 255 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 255 N C 1.484 177.038 175.510 0.074 0.000 1.019 255 N CA 1.875 54.953 53.050 0.046 0.000 0.857 255 N CB -0.240 38.261 38.487 0.024 0.000 0.997 255 N HN 0.564 nan 8.380 nan 0.000 0.426 256 D N -0.203 120.270 120.400 0.121 0.000 2.144 256 D HA -0.081 4.557 4.640 -0.002 0.000 0.200 256 D C 1.911 178.390 176.300 0.298 0.000 0.978 256 D CA 0.856 54.979 54.000 0.206 0.000 0.833 256 D CB -0.042 40.903 40.800 0.242 0.000 0.961 256 D HN 0.454 nan 8.370 nan 0.000 0.470 257 I N 1.072 121.784 120.570 0.237 0.000 2.286 257 I HA -0.233 3.935 4.170 -0.002 0.000 0.245 257 I C 2.593 178.737 176.117 0.046 0.000 1.104 257 I CA 0.856 62.214 61.300 0.096 0.000 1.397 257 I CB -0.189 37.826 38.000 0.025 0.000 1.072 257 I HN -0.110 nan 8.210 nan 0.000 0.417 258 Q N 0.927 120.757 119.800 0.049 0.000 2.030 258 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 258 Q C 2.255 178.272 176.000 0.030 0.000 0.986 258 Q CA 1.767 57.586 55.803 0.027 0.000 0.843 258 Q CB -0.187 28.564 28.738 0.023 0.000 0.904 258 Q HN 0.418 nan 8.270 nan 0.000 0.420 259 K N 0.635 121.061 120.400 0.043 0.000 2.044 259 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 259 K C 2.104 178.733 176.600 0.048 0.000 1.049 259 K CA 1.133 57.442 56.287 0.036 0.000 0.927 259 K CB -0.294 32.233 32.500 0.045 0.000 0.713 259 K HN 0.188 nan 8.250 nan 0.000 0.443 260 L N 0.857 122.128 121.223 0.080 0.000 1.989 260 L HA -0.235 4.104 4.340 -0.002 0.000 0.211 260 L C 2.189 179.066 176.870 0.011 0.000 1.071 260 L CA 1.494 56.368 54.840 0.057 0.000 0.749 260 L CB -0.319 41.755 42.059 0.024 0.000 0.890 260 L HN 0.056 nan 8.230 nan 0.000 0.431 261 V N 0.241 120.152 119.914 -0.005 0.000 2.324 261 V HA -0.279 3.839 4.120 -0.002 0.000 0.250 261 V C 2.646 178.756 176.094 0.025 0.000 1.060 261 V CA 1.980 64.277 62.300 -0.006 0.000 1.042 261 V CB -1.301 30.516 31.823 -0.010 0.000 0.650 261 V HN 0.689 nan 8.190 nan 0.000 0.450 262 G N -0.428 108.390 108.800 0.031 0.000 2.418 262 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.217 262 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.217 262 G C 1.638 176.587 174.900 0.081 0.000 1.158 262 G CA 0.719 45.846 45.100 0.045 0.000 0.771 262 G HN 0.484 nan 8.290 nan 0.000 0.545 263 K N -0.040 120.398 120.400 0.063 0.000 2.103 263 K HA 0.139 4.457 4.320 -0.002 0.000 0.204 263 K C 2.511 179.187 176.600 0.127 0.000 1.052 263 K CA 0.436 56.780 56.287 0.095 0.000 0.945 263 K CB -0.270 32.261 32.500 0.051 0.000 0.722 263 K HN 0.285 nan 8.250 nan 0.000 0.443 264 L N 1.387 122.651 121.223 0.068 0.000 2.046 264 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 264 L C 2.025 178.943 176.870 0.080 0.000 1.077 264 L CA 0.992 55.857 54.840 0.042 0.000 0.747 264 L CB -0.550 41.510 42.059 0.001 0.000 0.896 264 L HN 0.188 nan 8.230 nan 0.000 0.432 265 N N -0.478 118.284 118.700 0.104 0.000 2.104 265 N HA -0.255 4.483 4.740 -0.002 0.000 0.190 265 N C 1.517 177.143 175.510 0.193 0.000 1.024 265 N CA 1.325 54.452 53.050 0.128 0.000 0.853 265 N CB -0.384 38.180 38.487 0.128 0.000 1.008 265 N HN 0.485 nan 8.380 nan 0.000 0.424 266 W N 1.795 123.115 121.300 0.033 0.000 2.358 266 W HA -0.103 4.556 4.660 -0.002 0.000 0.303 266 W C 1.916 178.496 176.519 0.101 0.000 1.208 266 W CA 1.574 58.945 57.345 0.045 0.000 1.274 266 W CB -0.086 29.365 29.460 -0.014 0.000 1.138 266 W HN 0.059 nan 8.180 nan 0.000 0.515 267 A N 0.661 123.572 122.820 0.151 0.000 1.969 267 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 267 A C 1.990 179.655 177.584 0.135 0.000 1.169 267 A CA 2.197 54.307 52.037 0.122 0.000 0.635 267 A CB -1.317 17.697 19.000 0.023 0.000 0.810 267 A HN 0.378 nan 8.150 nan 0.000 0.445 268 S N 0.646 116.393 115.700 0.079 0.000 2.461 268 S HA -0.298 4.170 4.470 -0.002 0.000 0.246 268 S C 1.662 176.274 174.600 0.021 0.000 1.007 268 S CA 1.590 59.821 58.200 0.052 0.000 0.976 268 S CB -0.775 62.447 63.200 0.037 0.000 0.763 268 S HN 0.788 nan 8.310 nan 0.000 0.508 269 Q N -0.727 119.089 119.800 0.026 0.000 2.435 269 Q HA 0.315 4.654 4.340 -0.002 0.000 0.207 269 Q C 1.496 177.581 176.000 0.143 0.000 0.956 269 Q CA 0.747 56.605 55.803 0.092 0.000 0.917 269 Q CB -0.168 28.677 28.738 0.179 0.000 0.997 269 Q HN 0.655 nan 8.270 nan 0.000 0.497 270 I N -1.968 118.620 120.570 0.029 0.000 5.046 270 I HA 0.128 4.296 4.170 -0.002 0.000 0.341 270 I C -0.836 175.094 176.117 -0.312 0.000 1.257 270 I CA -0.384 60.806 61.300 -0.184 0.000 1.421 270 I CB 1.045 38.771 38.000 -0.457 0.000 1.495 270 I HN -0.080 nan 8.210 nan 0.000 0.518 271 Y N 4.937 125.175 120.300 -0.103 0.000 2.425 271 Y HA 0.438 4.987 4.550 -0.001 0.000 0.347 271 Y C -2.076 173.772 175.900 -0.086 0.000 0.976 271 Y CA -2.520 55.525 58.100 -0.091 0.000 1.190 271 Y CB 0.168 38.590 38.460 -0.062 0.000 1.136 271 Y HN 0.052 nan 8.280 nan 0.000 0.517 272 P HA 0.152 nan 4.420 nan 0.000 0.274 272 P C 0.751 178.050 177.300 -0.001 0.000 1.231 272 P CA 0.502 63.584 63.100 -0.030 0.000 0.790 272 P CB 1.406 33.068 31.700 -0.063 0.000 0.951 273 G N 1.620 110.410 108.800 -0.016 0.000 2.176 273 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.253 273 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.253 273 G C 0.330 175.223 174.900 -0.013 0.000 0.979 273 G CA -0.397 44.693 45.100 -0.016 0.000 0.641 273 G HN 0.494 nan 8.290 nan 0.000 0.530 274 I N 1.226 121.798 120.570 0.002 0.000 2.752 274 I HA 0.142 4.311 4.170 -0.002 0.000 0.289 274 I C 0.799 176.906 176.117 -0.017 0.000 1.197 274 I CA 1.023 62.320 61.300 -0.006 0.000 1.432 274 I CB 0.494 38.499 38.000 0.009 0.000 1.359 274 I HN 0.143 nan 8.210 nan 0.000 0.571 275 K N 4.744 125.125 120.400 -0.032 0.000 2.259 275 K HA 0.525 4.844 4.320 -0.002 0.000 0.249 275 K C 0.035 176.608 176.600 -0.044 0.000 0.942 275 K CA -0.586 55.677 56.287 -0.039 0.000 0.816 275 K CB 2.992 35.459 32.500 -0.054 0.000 1.155 275 K HN 0.321 nan 8.250 nan 0.000 0.428 276 V N 1.804 121.693 119.914 -0.042 0.000 3.380 276 V HA -0.001 4.118 4.120 -0.002 0.000 0.277 276 V C 1.797 177.860 176.094 -0.052 0.000 1.590 276 V CA 0.186 62.459 62.300 -0.045 0.000 1.019 276 V CB 0.312 32.122 31.823 -0.022 0.000 0.828 276 V HN 0.733 nan 8.190 nan 0.000 0.427 277 R N 0.323 120.792 120.500 -0.051 0.000 2.115 277 R HA -0.243 4.096 4.340 -0.002 0.000 0.239 277 R C 2.068 178.332 176.300 -0.059 0.000 1.133 277 R CA 2.278 58.346 56.100 -0.053 0.000 0.935 277 R CB -0.108 30.158 30.300 -0.057 0.000 0.853 277 R HN 0.392 nan 8.270 nan 0.000 0.433 278 Q N 0.086 119.845 119.800 -0.068 0.000 2.170 278 Q HA -0.119 4.220 4.340 -0.002 0.000 0.203 278 Q C 2.048 177.996 176.000 -0.086 0.000 0.976 278 Q CA 0.934 56.693 55.803 -0.074 0.000 0.858 278 Q CB -0.117 28.574 28.738 -0.079 0.000 0.907 278 Q HN 0.338 nan 8.270 nan 0.000 0.433 279 L N -0.722 120.442 121.223 -0.098 0.000 2.156 279 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 279 L C 2.358 179.177 176.870 -0.085 0.000 1.095 279 L CA 0.944 55.712 54.840 -0.119 0.000 0.770 279 L CB -1.322 40.654 42.059 -0.139 0.000 0.914 279 L HN 0.242 nan 8.230 nan 0.000 0.439 280 C N -0.432 118.831 119.300 -0.063 0.000 2.457 280 C HA -0.113 4.346 4.460 -0.002 0.000 0.278 280 C C 2.724 177.690 174.990 -0.040 0.000 1.309 280 C CA 0.178 59.170 59.018 -0.044 0.000 1.735 280 C CB -0.425 27.294 27.740 -0.034 0.000 1.992 280 C HN 0.460 nan 8.230 nan 0.000 0.493 281 K N 0.765 121.139 120.400 -0.044 0.000 2.074 281 K HA -0.163 4.155 4.320 -0.002 0.000 0.209 281 K C 1.692 178.271 176.600 -0.034 0.000 1.048 281 K CA 1.291 57.555 56.287 -0.037 0.000 0.926 281 K CB -0.305 32.171 32.500 -0.041 0.000 0.713 281 K HN 0.517 nan 8.250 nan 0.000 0.444 282 L N 0.691 121.888 121.223 -0.043 0.000 2.265 282 L HA -0.155 4.183 4.340 -0.002 0.000 0.215 282 L C 1.809 178.665 176.870 -0.022 0.000 1.117 282 L CA 0.792 55.610 54.840 -0.037 0.000 0.782 282 L CB -0.307 41.719 42.059 -0.055 0.000 0.914 282 L HN 0.232 nan 8.230 nan 0.000 0.441 283 L N 0.088 121.297 121.223 -0.022 0.000 2.592 283 L HA 0.033 4.371 4.340 -0.002 0.000 0.227 283 L C 1.093 177.958 176.870 -0.008 0.000 1.127 283 L CA -0.285 54.548 54.840 -0.012 0.000 0.884 283 L CB -0.232 41.820 42.059 -0.012 0.000 1.065 283 L HN 0.282 nan 8.230 nan 0.000 0.457 284 R N -0.025 120.469 120.500 -0.011 0.000 2.389 284 R HA 0.414 4.753 4.340 -0.002 0.000 0.295 284 R C 1.063 177.360 176.300 -0.005 0.000 1.075 284 R CA 0.530 56.625 56.100 -0.009 0.000 1.005 284 R CB 0.457 30.750 30.300 -0.011 0.000 0.987 284 R HN 0.104 nan 8.270 nan 0.000 0.452 285 G N 1.436 110.234 108.800 -0.002 0.000 2.270 285 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.268 285 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.268 285 G C 0.477 175.377 174.900 0.001 0.000 0.982 285 G CA 0.722 45.822 45.100 -0.000 0.000 0.628 285 G HN 0.966 nan 8.290 nan 0.000 0.544 286 T N 0.235 114.790 114.554 0.001 0.000 2.622 286 T HA 0.010 4.359 4.350 -0.002 0.000 0.250 286 T C 1.212 175.916 174.700 0.005 0.000 0.999 286 T CA 1.709 63.811 62.100 0.004 0.000 1.179 286 T CB 0.245 69.117 68.868 0.005 0.000 1.043 286 T HN 0.682 nan 8.240 nan 0.000 0.438 287 K N 1.113 121.517 120.400 0.008 0.000 2.711 287 K HA 0.718 5.037 4.320 -0.002 0.000 0.305 287 K C 0.564 177.169 176.600 0.008 0.000 0.974 287 K CA 0.109 56.401 56.287 0.008 0.000 1.394 287 K CB -0.049 32.456 32.500 0.009 0.000 1.670 287 K HN 0.764 nan 8.250 nan 0.000 0.748 288 A N 0.670 123.495 122.820 0.008 0.000 2.386 288 A HA 0.086 4.405 4.320 -0.002 0.000 0.246 288 A C 1.169 178.760 177.584 0.011 0.000 1.089 288 A CA 0.019 52.061 52.037 0.007 0.000 0.790 288 A CB -0.298 18.705 19.000 0.005 0.000 1.042 288 A HN 0.669 nan 8.150 nan 0.000 0.497 289 L N 0.482 121.710 121.223 0.009 0.000 2.127 289 L HA -0.159 4.179 4.340 -0.002 0.000 0.211 289 L C 2.565 179.444 176.870 0.014 0.000 1.089 289 L CA 2.142 56.988 54.840 0.011 0.000 0.757 289 L CB -0.273 41.789 42.059 0.005 0.000 0.899 289 L HN 1.036 nan 8.230 nan 0.000 0.434 290 T N -3.871 110.688 114.554 0.009 0.000 3.081 290 T HA -0.014 4.335 4.350 -0.002 0.000 0.250 290 T C 0.652 175.358 174.700 0.011 0.000 1.100 290 T CA -0.352 61.752 62.100 0.006 0.000 1.038 290 T CB -0.108 68.760 68.868 -0.002 0.000 0.962 290 T HN 0.325 nan 8.240 nan 0.000 0.516 291 E N 1.598 121.807 120.200 0.016 0.000 2.384 291 E HA 0.315 4.664 4.350 -0.002 0.000 0.266 291 E C -0.634 175.985 176.600 0.032 0.000 1.012 291 E CA -0.587 55.824 56.400 0.019 0.000 0.901 291 E CB 0.810 30.520 29.700 0.017 0.000 0.967 291 E HN 0.077 nan 8.360 nan 0.000 0.435 292 V N 5.838 125.772 119.914 0.032 0.000 2.546 292 V HA 0.229 4.348 4.120 -0.002 0.000 0.284 292 V C 0.088 176.219 176.094 0.062 0.000 1.050 292 V CA -0.464 61.867 62.300 0.052 0.000 0.981 292 V CB 0.941 32.787 31.823 0.039 0.000 0.990 292 V HN 0.648 nan 8.190 nan 0.000 0.474 293 I N 6.522 127.149 120.570 0.095 0.000 2.410 293 I HA 0.365 4.534 4.170 -0.002 0.000 0.286 293 I C -2.526 173.647 176.117 0.093 0.000 1.009 293 I CA -2.175 59.171 61.300 0.076 0.000 1.111 293 I CB 1.825 39.858 38.000 0.056 0.000 1.262 293 I HN 0.414 nan 8.210 nan 0.000 0.443 294 P HA 0.156 nan 4.420 nan 0.000 0.270 294 P C -0.067 177.248 177.300 0.026 0.000 1.242 294 P CA -0.212 62.923 63.100 0.059 0.000 0.768 294 P CB 0.393 32.114 31.700 0.036 0.000 0.820 295 L N 2.733 123.968 121.223 0.020 0.000 2.525 295 L HA 0.022 4.361 4.340 -0.002 0.000 0.278 295 L C 1.343 178.190 176.870 -0.038 0.000 1.218 295 L CA 0.915 55.722 54.840 -0.055 0.000 0.878 295 L CB -0.147 41.850 42.059 -0.103 0.000 1.127 295 L HN 0.378 nan 8.230 nan 0.000 0.492 296 T N 2.077 116.598 114.554 -0.055 0.000 2.828 296 T HA -0.009 4.339 4.350 -0.002 0.000 0.290 296 T C 1.275 175.947 174.700 -0.047 0.000 1.019 296 T CA -0.356 61.718 62.100 -0.043 0.000 1.031 296 T CB 0.941 69.779 68.868 -0.050 0.000 1.001 296 T HN 0.616 nan 8.240 nan 0.000 0.531 297 E N 1.002 121.180 120.200 -0.036 0.000 2.110 297 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 297 E C 1.746 178.319 176.600 -0.046 0.000 0.988 297 E CA 1.365 57.744 56.400 -0.035 0.000 0.804 297 E CB 0.192 29.876 29.700 -0.026 0.000 0.745 297 E HN 0.566 nan 8.360 nan 0.000 0.458 298 E N 0.658 120.829 120.200 -0.049 0.000 2.047 298 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 298 E C 1.930 178.486 176.600 -0.072 0.000 0.987 298 E CA 1.144 57.510 56.400 -0.056 0.000 0.799 298 E CB -0.454 29.214 29.700 -0.054 0.000 0.752 298 E HN 0.249 nan 8.360 nan 0.000 0.449 299 A N 1.525 124.294 122.820 -0.084 0.000 1.948 299 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 299 A C 2.024 179.528 177.584 -0.132 0.000 1.177 299 A CA 1.671 53.637 52.037 -0.118 0.000 0.636 299 A CB -0.430 18.489 19.000 -0.135 0.000 0.815 299 A HN 0.132 nan 8.150 nan 0.000 0.449 300 E N -0.137 120.001 120.200 -0.104 0.000 2.072 300 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 300 E C 2.042 178.599 176.600 -0.072 0.000 0.985 300 E CA 1.244 57.590 56.400 -0.089 0.000 0.801 300 E CB -0.358 29.311 29.700 -0.053 0.000 0.750 300 E HN 0.709 nan 8.360 nan 0.000 0.452 301 L N 0.748 121.933 121.223 -0.062 0.000 2.093 301 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 301 L C 2.593 179.426 176.870 -0.062 0.000 1.085 301 L CA 1.091 55.899 54.840 -0.054 0.000 0.755 301 L CB -0.403 41.629 42.059 -0.046 0.000 0.904 301 L HN 0.083 nan 8.230 nan 0.000 0.435 302 E N 0.831 120.985 120.200 -0.076 0.000 2.031 302 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 302 E C 2.345 178.891 176.600 -0.090 0.000 0.994 302 E CA 1.119 57.470 56.400 -0.082 0.000 0.800 302 E CB -0.068 29.576 29.700 -0.092 0.000 0.752 302 E HN 0.413 nan 8.360 nan 0.000 0.447 303 L N 0.380 121.535 121.223 -0.113 0.000 1.971 303 L HA -0.251 4.087 4.340 -0.002 0.000 0.215 303 L C 2.528 179.354 176.870 -0.075 0.000 1.072 303 L CA 1.751 56.518 54.840 -0.121 0.000 0.758 303 L CB -0.534 41.423 42.059 -0.170 0.000 0.889 303 L HN 0.306 nan 8.230 nan 0.000 0.433 304 A N -0.676 122.110 122.820 -0.058 0.000 1.940 304 A HA -0.312 4.007 4.320 -0.002 0.000 0.219 304 A C 2.141 179.702 177.584 -0.038 0.000 1.176 304 A CA 2.044 54.059 52.037 -0.037 0.000 0.631 304 A CB -0.648 18.335 19.000 -0.029 0.000 0.814 304 A HN 0.623 nan 8.150 nan 0.000 0.446 305 E N -0.238 119.934 120.200 -0.045 0.000 2.110 305 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 305 E C 1.744 178.317 176.600 -0.044 0.000 0.988 305 E CA 1.240 57.614 56.400 -0.042 0.000 0.804 305 E CB -0.096 29.576 29.700 -0.046 0.000 0.745 305 E HN 0.584 nan 8.360 nan 0.000 0.458 306 N N 0.614 119.281 118.700 -0.055 0.000 2.142 306 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 306 N C 1.737 177.207 175.510 -0.068 0.000 1.023 306 N CA 1.064 54.077 53.050 -0.063 0.000 0.852 306 N CB -0.240 38.203 38.487 -0.074 0.000 0.998 306 N HN 0.203 nan 8.380 nan 0.000 0.424 307 R N 0.622 121.090 120.500 -0.053 0.000 2.096 307 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 307 R C 1.911 178.186 176.300 -0.041 0.000 1.127 307 R CA 1.056 57.129 56.100 -0.045 0.000 0.968 307 R CB -0.169 30.119 30.300 -0.021 0.000 0.861 307 R HN 0.244 nan 8.270 nan 0.000 0.440 308 E N 1.504 121.685 120.200 -0.031 0.000 2.072 308 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 308 E C 1.769 178.361 176.600 -0.013 0.000 0.985 308 E CA 1.185 57.573 56.400 -0.020 0.000 0.801 308 E CB -0.158 29.530 29.700 -0.019 0.000 0.750 308 E HN 0.280 nan 8.360 nan 0.000 0.452 309 I N 0.075 120.634 120.570 -0.017 0.000 2.286 309 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 309 I C 2.044 178.176 176.117 0.026 0.000 1.115 309 I CA 0.898 62.209 61.300 0.018 0.000 1.392 309 I CB -0.114 37.896 38.000 0.017 0.000 1.065 309 I HN 0.147 nan 8.210 nan 0.000 0.418 310 L N -0.059 121.103 121.223 -0.102 0.000 2.418 310 L HA -0.024 4.315 4.340 -0.002 0.000 0.218 310 L C 0.866 177.690 176.870 -0.077 0.000 1.125 310 L CA 0.363 55.061 54.840 -0.238 0.000 0.835 310 L CB -0.249 41.620 42.059 -0.315 0.000 0.953 310 L HN 0.007 nan 8.230 nan 0.000 0.454 311 K N 2.111 122.498 120.400 -0.021 0.000 2.378 311 K HA 0.096 4.415 4.320 -0.002 0.000 0.288 311 K C -0.239 176.384 176.600 0.038 0.000 1.057 311 K CA 0.221 56.511 56.287 0.004 0.000 0.971 311 K CB 0.238 32.738 32.500 0.001 0.000 0.975 311 K HN 0.041 nan 8.250 nan 0.000 0.475 312 E N 2.629 122.861 120.200 0.053 0.000 7.399 312 E HA -0.074 4.274 4.350 -0.002 0.000 0.460 312 E C -3.075 173.603 176.600 0.131 0.000 0.557 312 E CA -0.643 55.798 56.400 0.067 0.000 1.613 312 E CB -0.882 28.847 29.700 0.048 0.000 0.931 312 E HN 0.312 nan 8.360 nan 0.000 0.262 313 P HA 0.604 nan 4.420 nan 0.000 0.287 313 P C -0.821 176.483 177.300 0.006 0.000 1.279 313 P CA -0.673 62.509 63.100 0.136 0.000 0.867 313 P CB 1.316 33.072 31.700 0.093 0.000 1.127 314 V N 2.257 122.064 119.914 -0.179 0.000 2.823 314 V HA 0.471 4.590 4.120 -0.002 0.000 0.312 314 V C -0.100 175.736 176.094 -0.430 0.000 1.072 314 V CA -0.499 61.529 62.300 -0.453 0.000 0.937 314 V CB 1.775 33.078 31.823 -0.867 0.000 1.013 314 V HN 0.751 nan 8.190 nan 0.000 0.430 315 H N 1.458 120.252 119.070 -0.460 0.000 2.907 315 H HA 0.841 5.397 4.556 -0.001 0.000 0.361 315 H C -0.495 174.442 175.328 -0.651 0.000 1.194 315 H CA -0.722 55.003 56.048 -0.538 0.000 1.152 315 H CB 2.399 31.920 29.762 -0.402 0.000 1.867 315 H HN 0.786 nan 8.280 nan 0.000 0.561 316 G N 0.224 108.490 108.800 -0.890 0.000 2.498 316 G HA2 0.509 4.467 3.960 -0.002 0.000 0.312 316 G HA3 0.509 4.467 3.960 -0.002 0.000 0.312 316 G C -0.229 174.385 174.900 -0.477 0.000 1.230 316 G CA -0.341 44.238 45.100 -0.868 0.000 0.968 316 G HN 0.709 nan 8.290 nan 0.000 0.481 317 V N -1.271 118.582 119.914 -0.101 0.000 3.109 317 V HA 0.729 4.848 4.120 -0.002 0.000 0.317 317 V C -0.368 175.853 176.094 0.211 0.000 1.074 317 V CA -1.212 61.096 62.300 0.014 0.000 1.033 317 V CB 1.006 32.873 31.823 0.073 0.000 1.111 317 V HN 0.579 nan 8.190 nan 0.000 0.458 318 Y N 0.133 120.645 120.300 0.354 0.000 2.436 318 Y HA 0.540 5.086 4.550 -0.006 0.000 0.336 318 Y C -0.137 175.969 175.900 0.343 0.000 1.318 318 Y CA -0.661 57.648 58.100 0.348 0.000 1.493 318 Y CB 0.518 39.124 38.460 0.242 0.000 1.547 318 Y HN 0.752 nan 8.280 nan 0.000 0.549 319 Y N 1.233 121.765 120.300 0.387 0.000 2.330 319 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 319 Y C -0.891 175.102 175.900 0.156 0.000 1.036 319 Y CA -1.373 56.879 58.100 0.254 0.000 1.125 319 Y CB 0.898 39.572 38.460 0.358 0.000 1.194 319 Y HN 0.484 nan 8.280 nan 0.000 0.469 320 D N 8.361 128.508 120.400 -0.421 0.000 2.441 320 D HA 0.328 4.967 4.640 -0.002 0.000 0.231 320 D C -2.234 173.554 176.300 -0.854 0.000 1.073 320 D CA -2.570 51.148 54.000 -0.469 0.000 0.850 320 D CB 2.051 42.740 40.800 -0.185 0.000 1.062 320 D HN 0.333 nan 8.370 nan 0.000 0.524 321 P HA -0.113 nan 4.420 nan 0.000 0.223 321 P C 1.034 178.191 177.300 -0.239 0.000 1.144 321 P CA 0.949 63.679 63.100 -0.616 0.000 0.783 321 P CB 0.348 31.890 31.700 -0.264 0.000 0.771 322 S N -2.029 113.545 115.700 -0.211 0.000 2.412 322 S HA 0.075 4.544 4.470 -0.002 0.000 0.223 322 S C 1.067 175.612 174.600 -0.092 0.000 1.048 322 S CA 0.097 58.231 58.200 -0.109 0.000 0.954 322 S CB -0.584 62.562 63.200 -0.091 0.000 0.840 322 S HN 0.029 nan 8.310 nan 0.000 0.503 323 K N 1.593 121.925 120.400 -0.113 0.000 2.188 323 K HA 0.200 4.518 4.320 -0.002 0.000 0.246 323 K C -0.606 175.953 176.600 -0.069 0.000 1.026 323 K CA -0.013 56.225 56.287 -0.083 0.000 0.871 323 K CB 0.051 32.504 32.500 -0.079 0.000 1.042 323 K HN 0.237 nan 8.250 nan 0.000 0.509 324 D N 0.265 120.624 120.400 -0.068 0.000 2.440 324 D HA 0.355 4.994 4.640 -0.002 0.000 0.258 324 D C -0.485 175.729 176.300 -0.144 0.000 1.092 324 D CA -0.456 53.493 54.000 -0.085 0.000 1.016 324 D CB 0.926 41.672 40.800 -0.090 0.000 1.141 324 D HN 0.174 nan 8.370 nan 0.000 0.552 325 L N 1.783 122.875 121.223 -0.218 0.000 2.296 325 L HA 0.347 4.686 4.340 -0.002 0.000 0.286 325 L C -0.664 175.958 176.870 -0.413 0.000 1.023 325 L CA -0.780 53.837 54.840 -0.372 0.000 0.812 325 L CB 1.122 42.892 42.059 -0.483 0.000 1.223 325 L HN 0.120 nan 8.230 nan 0.000 0.421 326 I N 3.122 123.374 120.570 -0.529 0.000 2.404 326 I HA 0.547 4.716 4.170 -0.002 0.000 0.293 326 I C 0.303 176.008 176.117 -0.686 0.000 0.992 326 I CA -0.900 60.021 61.300 -0.632 0.000 1.149 326 I CB 1.548 39.068 38.000 -0.800 0.000 1.315 326 I HN 0.525 nan 8.210 nan 0.000 0.446 327 A N 5.962 128.440 122.820 -0.569 0.000 2.318 327 A HA 0.745 5.064 4.320 -0.002 0.000 0.317 327 A C -0.364 177.144 177.584 -0.127 0.000 1.159 327 A CA -0.564 51.252 52.037 -0.368 0.000 0.799 327 A CB 0.977 19.664 19.000 -0.521 0.000 1.194 327 A HN 0.715 nan 8.150 nan 0.000 0.479 328 E N 1.591 121.809 120.200 0.030 0.000 2.199 328 E HA 0.637 4.985 4.350 -0.002 0.000 0.269 328 E C -1.126 175.595 176.600 0.202 0.000 0.899 328 E CA -0.360 56.117 56.400 0.130 0.000 0.772 328 E CB 2.033 31.837 29.700 0.173 0.000 1.155 328 E HN 0.644 nan 8.360 nan 0.000 0.408 329 I N 1.931 122.615 120.570 0.189 0.000 2.785 329 I HA 0.343 4.511 4.170 -0.002 0.000 0.302 329 I C -0.827 175.423 176.117 0.221 0.000 1.069 329 I CA -0.951 60.493 61.300 0.240 0.000 1.045 329 I CB 2.083 40.195 38.000 0.187 0.000 1.236 329 I HN 0.377 nan 8.210 nan 0.000 0.429 330 Q N 3.054 123.012 119.800 0.263 0.000 2.345 330 Q HA 0.372 4.711 4.340 -0.002 0.000 0.275 330 Q C -1.015 175.057 176.000 0.120 0.000 1.063 330 Q CA -0.884 55.023 55.803 0.174 0.000 0.819 330 Q CB 2.767 31.541 28.738 0.060 0.000 1.356 330 Q HN 0.375 nan 8.270 nan 0.000 0.418 331 K N 1.515 121.856 120.400 -0.098 0.000 2.297 331 K HA 0.135 4.453 4.320 -0.002 0.000 0.286 331 K C 0.001 176.339 176.600 -0.438 0.000 1.053 331 K CA 0.291 56.135 56.287 -0.739 0.000 0.940 331 K CB 0.671 32.752 32.500 -0.697 0.000 1.019 331 K HN 0.682 nan 8.250 nan 0.000 0.475 332 Q N 2.237 121.742 119.800 -0.492 0.000 2.378 332 Q HA 0.172 4.510 4.340 -0.002 0.000 0.216 332 Q C 0.310 176.155 176.000 -0.259 0.000 0.892 332 Q CA 0.364 56.002 55.803 -0.274 0.000 0.931 332 Q CB 0.947 29.566 28.738 -0.199 0.000 1.086 332 Q HN 1.023 nan 8.270 nan 0.000 0.528 333 G N -0.068 108.518 108.800 -0.356 0.000 2.270 333 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.268 333 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.268 333 G C -1.178 173.582 174.900 -0.234 0.000 1.312 333 G CA -0.975 43.978 45.100 -0.246 0.000 1.050 333 G HN 0.053 nan 8.290 nan 0.000 0.474 334 Q N 0.624 120.336 119.800 -0.146 0.000 2.252 334 Q HA -0.085 4.254 4.340 -0.002 0.000 0.374 334 Q C 1.708 177.658 176.000 -0.083 0.000 1.217 334 Q CA 1.908 57.651 55.803 -0.101 0.000 1.216 334 Q CB -1.441 27.247 28.738 -0.083 0.000 1.476 334 Q HN 2.456 nan 8.270 nan 0.000 0.327 335 G N 0.461 109.217 108.800 -0.073 0.000 2.155 335 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.257 335 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.257 335 G C -0.081 174.825 174.900 0.009 0.000 0.983 335 G CA 0.504 45.635 45.100 0.051 0.000 0.676 335 G HN 0.525 nan 8.290 nan 0.000 0.528 336 Q N -1.119 118.546 119.800 -0.225 0.000 2.271 336 Q HA 0.635 4.973 4.340 -0.002 0.000 0.258 336 Q C -0.553 175.116 176.000 -0.553 0.000 0.936 336 Q CA -0.629 55.053 55.803 -0.203 0.000 0.909 336 Q CB 1.163 29.814 28.738 -0.145 0.000 1.253 336 Q HN 0.410 nan 8.270 nan 0.000 0.440 337 W N 0.399 121.757 121.300 0.097 0.000 2.882 337 W HA 0.644 5.303 4.660 -0.003 0.000 0.345 337 W C -0.235 176.373 176.519 0.149 0.000 1.125 337 W CA -0.704 56.724 57.345 0.138 0.000 1.167 337 W CB 2.010 31.599 29.460 0.216 0.000 1.431 337 W HN 0.397 nan 8.180 nan 0.000 0.543 338 T N 1.204 115.958 114.554 0.332 0.000 2.916 338 T HA 0.673 5.021 4.350 -0.002 0.000 0.305 338 T C -1.705 173.170 174.700 0.291 0.000 1.119 338 T CA -0.483 61.748 62.100 0.217 0.000 1.008 338 T CB 0.716 69.622 68.868 0.063 0.000 1.129 338 T HN 0.364 nan 8.240 nan 0.000 0.480 339 Y N 1.248 121.631 120.300 0.138 0.000 2.609 339 Y HA 0.876 5.424 4.550 -0.003 0.000 0.342 339 Y C -1.254 174.703 175.900 0.096 0.000 1.058 339 Y CA -1.268 56.904 58.100 0.119 0.000 1.055 339 Y CB 1.336 39.871 38.460 0.126 0.000 1.292 339 Y HN 0.508 nan 8.280 nan 0.000 0.476 340 Q N 2.012 121.947 119.800 0.225 0.000 2.359 340 Q HA 0.669 5.007 4.340 -0.002 0.000 0.274 340 Q C -1.483 174.630 176.000 0.188 0.000 1.074 340 Q CA -0.593 55.301 55.803 0.152 0.000 0.810 340 Q CB 3.255 32.089 28.738 0.160 0.000 1.342 340 Q HN 0.706 nan 8.270 nan 0.000 0.427 341 I N 2.926 123.591 120.570 0.158 0.000 2.406 341 I HA 0.572 4.741 4.170 -0.002 0.000 0.290 341 I C -0.979 175.145 176.117 0.012 0.000 0.999 341 I CA -1.113 60.183 61.300 -0.006 0.000 1.124 341 I CB 0.642 38.658 38.000 0.027 0.000 1.289 341 I HN 0.684 nan 8.210 nan 0.000 0.441 342 Y N 3.275 123.530 120.300 -0.075 0.000 2.677 342 Y HA 0.515 5.063 4.550 -0.003 0.000 0.334 342 Y C 0.017 175.836 175.900 -0.135 0.000 1.154 342 Y CA -0.965 57.090 58.100 -0.075 0.000 1.070 342 Y CB 1.229 39.675 38.460 -0.023 0.000 1.294 342 Y HN 0.451 nan 8.280 nan 0.000 0.475 343 Q N 0.006 119.902 119.800 0.161 0.000 2.422 343 Q HA 0.136 4.474 4.340 -0.002 0.000 0.255 343 Q C -0.646 175.429 176.000 0.126 0.000 0.864 343 Q CA 0.322 56.153 55.803 0.046 0.000 0.968 343 Q CB 1.440 30.177 28.738 -0.002 0.000 1.130 343 Q HN 0.774 nan 8.270 nan 0.000 0.556 344 E N 1.833 122.113 120.200 0.132 0.000 2.216 344 E HA 0.262 4.611 4.350 -0.002 0.000 0.260 344 E C -2.654 173.755 176.600 -0.319 0.000 0.880 344 E CA -2.482 53.886 56.400 -0.052 0.000 0.765 344 E CB 1.599 31.255 29.700 -0.074 0.000 1.174 344 E HN -0.245 nan 8.360 nan 0.000 0.417 345 P HA -0.104 nan 4.420 nan 0.000 0.249 345 P C -0.855 175.693 177.300 -1.254 0.000 1.140 345 P CA 0.730 62.957 63.100 -1.454 0.000 0.803 345 P CB -0.237 30.673 31.700 -1.316 0.000 0.745 346 F N 1.093 120.535 119.950 -0.847 0.000 2.582 346 F HA -0.203 4.323 4.527 -0.002 0.000 0.350 346 F C 0.549 176.173 175.800 -0.293 0.000 0.615 346 F CA 0.105 57.810 58.000 -0.491 0.000 1.488 346 F CB -2.296 36.502 39.000 -0.335 0.000 1.958 346 F HN 0.317 nan 8.300 nan 0.000 0.294 347 K N 1.873 122.187 120.400 -0.143 0.000 2.291 347 K HA 0.259 4.578 4.320 -0.002 0.000 0.242 347 K C 0.169 176.771 176.600 0.002 0.000 1.098 347 K CA -0.573 55.666 56.287 -0.079 0.000 1.036 347 K CB 0.259 32.718 32.500 -0.068 0.000 1.655 347 K HN 0.004 nan 8.250 nan 0.000 0.432 348 N N 2.004 120.707 118.700 0.006 0.000 2.357 348 N HA -0.072 4.667 4.740 -0.002 0.000 0.257 348 N C 1.089 176.649 175.510 0.085 0.000 1.250 348 N CA 0.053 53.149 53.050 0.077 0.000 0.862 348 N CB 0.633 39.115 38.487 -0.008 0.000 1.066 348 N HN 0.259 nan 8.380 nan 0.000 0.468 349 L N 2.207 123.544 121.223 0.190 0.000 2.127 349 L HA 0.054 4.393 4.340 -0.002 0.000 0.203 349 L C 1.083 178.249 176.870 0.493 0.000 1.080 349 L CA 1.561 56.613 54.840 0.353 0.000 0.768 349 L CB -0.343 41.931 42.059 0.358 0.000 0.924 349 L HN 0.726 nan 8.230 nan 0.000 0.444 350 K N -2.769 117.847 120.400 0.361 0.000 2.556 350 K HA 0.600 4.918 4.320 -0.002 0.000 0.289 350 K C -0.823 175.859 176.600 0.136 0.000 1.040 350 K CA -0.483 56.007 56.287 0.338 0.000 0.894 350 K CB 1.571 34.319 32.500 0.413 0.000 1.547 350 K HN -0.135 nan 8.250 nan 0.000 0.417 351 T N -2.766 111.801 114.554 0.021 0.000 2.804 351 T HA 0.884 5.233 4.350 -0.002 0.000 0.290 351 T C -0.094 174.326 174.700 -0.467 0.000 1.099 351 T CA -0.285 61.680 62.100 -0.226 0.000 1.011 351 T CB 1.701 70.472 68.868 -0.162 0.000 1.291 351 T HN 1.158 nan 8.240 nan 0.000 0.523 352 G N 0.008 108.281 108.800 -0.877 0.000 2.430 352 G HA2 0.626 4.585 3.960 -0.002 0.000 0.300 352 G HA3 0.626 4.585 3.960 -0.002 0.000 0.300 352 G C -2.163 172.464 174.900 -0.456 0.000 1.330 352 G CA -0.911 43.765 45.100 -0.707 0.000 0.813 352 G HN 1.007 nan 8.290 nan 0.000 0.487 353 K N -1.561 118.865 120.400 0.043 0.000 2.536 353 K HA 0.723 5.041 4.320 -0.002 0.000 0.269 353 K C -2.126 174.723 176.600 0.415 0.000 0.965 353 K CA -1.136 55.291 56.287 0.233 0.000 0.860 353 K CB 2.856 35.427 32.500 0.118 0.000 1.423 353 K HN 0.711 nan 8.250 nan 0.000 0.438 354 Y N 0.304 120.793 120.300 0.316 0.000 2.386 354 Y HA 0.570 5.118 4.550 -0.003 0.000 0.334 354 Y C -0.608 175.475 175.900 0.304 0.000 1.002 354 Y CA -0.366 57.892 58.100 0.263 0.000 1.068 354 Y CB 2.105 40.678 38.460 0.188 0.000 1.203 354 Y HN 0.858 nan 8.280 nan 0.000 0.443 355 A N 5.150 127.727 122.820 -0.405 0.000 2.010 355 A HA 0.350 4.669 4.320 -0.002 0.000 0.210 355 A C 0.565 177.814 177.584 -0.558 0.000 1.479 355 A CA -0.019 51.851 52.037 -0.278 0.000 0.748 355 A CB -0.204 18.703 19.000 -0.155 0.000 1.125 355 A HN 0.744 nan 8.150 nan 0.000 0.522 356 R N -1.530 118.549 120.500 -0.702 0.000 3.383 356 R HA -0.179 4.159 4.340 -0.002 0.000 0.149 356 R C -0.695 175.501 176.300 -0.173 0.000 0.829 356 R CA 0.950 56.772 56.100 -0.463 0.000 0.770 356 R CB -0.159 29.888 30.300 -0.422 0.000 1.104 356 R HN 0.446 nan 8.270 nan 0.000 0.275 357 M N 4.549 124.113 119.600 -0.060 0.000 2.386 357 M HA 0.164 4.643 4.480 -0.002 0.000 0.245 357 M C -0.366 175.949 176.300 0.026 0.000 0.982 357 M CA -0.464 54.834 55.300 -0.004 0.000 0.860 357 M CB 0.409 33.000 32.600 -0.015 0.000 1.371 357 M HN 0.353 nan 8.290 nan 0.000 0.425 358 R N 1.596 122.137 120.500 0.068 0.000 2.878 358 R HA 0.472 4.810 4.340 -0.002 0.000 0.239 358 R C 0.454 176.794 176.300 0.068 0.000 1.515 358 R CA 0.657 56.805 56.100 0.081 0.000 1.210 358 R CB -0.352 30.017 30.300 0.115 0.000 1.209 358 R HN 0.935 nan 8.270 nan 0.000 0.610 359 G N 0.083 108.907 108.800 0.040 0.000 2.318 359 G HA2 -0.072 3.886 3.960 -0.002 0.000 0.367 359 G HA3 -0.072 3.886 3.960 -0.002 0.000 0.367 359 G C -0.224 174.640 174.900 -0.060 0.000 1.260 359 G CA -0.306 44.803 45.100 0.015 0.000 1.055 359 G HN 0.405 nan 8.290 nan 0.000 0.484 360 A N -1.497 121.212 122.820 -0.184 0.000 1.938 360 A HA 0.537 4.855 4.320 -0.002 0.000 0.207 360 A C 0.827 178.164 177.584 -0.411 0.000 1.292 360 A CA 1.305 53.111 52.037 -0.384 0.000 0.700 360 A CB -0.126 18.473 19.000 -0.669 0.000 0.947 360 A HN 0.994 nan 8.150 nan 0.000 0.476 361 H N -0.625 118.484 119.070 0.064 0.000 2.457 361 H HA 0.649 5.204 4.556 -0.002 0.000 0.335 361 H C -0.609 174.758 175.328 0.066 0.000 1.115 361 H CA 0.228 56.309 56.048 0.055 0.000 1.219 361 H CB 1.444 31.235 29.762 0.049 0.000 1.471 361 H HN 0.269 nan 8.280 nan 0.000 0.491 362 T N 1.346 115.982 114.554 0.137 0.000 2.645 362 T HA 0.353 4.701 4.350 -0.002 0.000 0.300 362 T C -1.287 173.432 174.700 0.032 0.000 1.210 362 T CA -0.842 61.305 62.100 0.079 0.000 1.034 362 T CB 1.664 70.567 68.868 0.058 0.000 1.537 362 T HN 0.903 nan 8.240 nan 0.000 0.492 363 N N -0.254 118.419 118.700 -0.045 0.000 2.732 363 N HA 0.402 5.140 4.740 -0.002 0.000 0.259 363 N C -0.222 175.243 175.510 -0.076 0.000 1.402 363 N CA -0.589 52.413 53.050 -0.079 0.000 0.829 363 N CB 0.439 38.809 38.487 -0.194 0.000 1.495 363 N HN 0.365 nan 8.380 nan 0.000 0.511 364 D N -0.177 120.236 120.400 0.021 0.000 2.149 364 D HA -0.077 4.561 4.640 -0.002 0.000 0.198 364 D C 1.583 177.800 176.300 -0.137 0.000 0.990 364 D CA 1.104 55.183 54.000 0.132 0.000 0.839 364 D CB -0.078 40.883 40.800 0.268 0.000 0.948 364 D HN 0.381 nan 8.370 nan 0.000 0.460 365 V N 0.589 120.288 119.914 -0.358 0.000 2.515 365 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 365 V C 2.230 177.985 176.094 -0.564 0.000 1.058 365 V CA 1.474 63.436 62.300 -0.564 0.000 1.064 365 V CB -0.289 30.943 31.823 -0.984 0.000 0.675 365 V HN 0.161 nan 8.190 nan 0.000 0.461 366 K N -0.651 119.420 120.400 -0.548 0.000 2.116 366 K HA -0.074 4.244 4.320 -0.002 0.000 0.203 366 K C 2.341 178.778 176.600 -0.272 0.000 1.052 366 K CA 0.852 56.943 56.287 -0.326 0.000 0.952 366 K CB -0.120 32.245 32.500 -0.224 0.000 0.729 366 K HN 0.465 nan 8.250 nan 0.000 0.446 367 Q N 0.797 120.437 119.800 -0.267 0.000 2.020 367 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 367 Q C 2.158 177.692 176.000 -0.776 0.000 0.982 367 Q CA 1.108 56.726 55.803 -0.308 0.000 0.838 367 Q CB -0.112 28.597 28.738 -0.048 0.000 0.899 367 Q HN 0.309 nan 8.270 nan 0.000 0.423 368 L N 0.743 121.414 121.223 -0.921 0.000 2.081 368 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 368 L C 2.496 178.896 176.870 -0.783 0.000 1.080 368 L CA 2.107 56.336 54.840 -1.019 0.000 0.754 368 L CB -0.620 41.018 42.059 -0.701 0.000 0.893 368 L HN 0.393 nan 8.230 nan 0.000 0.433 369 T N -3.045 111.164 114.554 -0.575 0.000 3.043 369 T HA -0.115 4.234 4.350 -0.002 0.000 0.263 369 T C 1.496 175.915 174.700 -0.468 0.000 1.094 369 T CA 0.971 62.776 62.100 -0.491 0.000 1.127 369 T CB 0.007 68.739 68.868 -0.227 0.000 0.905 369 T HN 0.426 nan 8.240 nan 0.000 0.490 370 E N 0.855 120.753 120.200 -0.502 0.000 2.072 370 E HA 0.144 4.492 4.350 -0.002 0.000 0.190 370 E C 2.584 178.648 176.600 -0.893 0.000 0.982 370 E CA 0.987 57.069 56.400 -0.531 0.000 0.803 370 E CB -0.292 29.185 29.700 -0.371 0.000 0.755 370 E HN 0.642 nan 8.360 nan 0.000 0.453 371 A N 0.781 122.874 122.820 -1.212 0.000 1.902 371 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 371 A C 2.451 179.611 177.584 -0.706 0.000 1.181 371 A CA 1.150 52.513 52.037 -1.124 0.000 0.623 371 A CB -0.663 17.791 19.000 -0.911 0.000 0.818 371 A HN 0.136 nan 8.150 nan 0.000 0.443 372 V N -0.262 119.223 119.914 -0.715 0.000 2.490 372 V HA -0.225 3.893 4.120 -0.002 0.000 0.250 372 V C 2.770 178.558 176.094 -0.511 0.000 1.061 372 V CA 2.050 63.887 62.300 -0.771 0.000 1.064 372 V CB -0.575 30.595 31.823 -1.089 0.000 0.670 372 V HN 0.521 nan 8.190 nan 0.000 0.461 373 Q N 0.109 119.656 119.800 -0.422 0.000 2.049 373 Q HA -0.157 4.181 4.340 -0.002 0.000 0.198 373 Q C 2.349 178.238 176.000 -0.186 0.000 0.971 373 Q CA 1.551 57.206 55.803 -0.246 0.000 0.833 373 Q CB -0.444 28.175 28.738 -0.197 0.000 0.896 373 Q HN 0.577 nan 8.270 nan 0.000 0.434 374 K N 0.553 120.803 120.400 -0.250 0.000 2.032 374 K HA -0.131 4.187 4.320 -0.002 0.000 0.209 374 K C 2.065 178.576 176.600 -0.147 0.000 1.048 374 K CA 1.179 57.372 56.287 -0.157 0.000 0.927 374 K CB -0.283 32.132 32.500 -0.141 0.000 0.712 374 K HN 0.209 nan 8.250 nan 0.000 0.441 375 I N 1.038 121.463 120.570 -0.241 0.000 2.315 375 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 375 I C 2.228 178.331 176.117 -0.023 0.000 1.117 375 I CA 1.244 62.404 61.300 -0.233 0.000 1.404 375 I CB -0.308 37.504 38.000 -0.314 0.000 1.071 375 I HN 0.202 nan 8.210 nan 0.000 0.419 376 T N -0.079 114.500 114.554 0.042 0.000 2.643 376 T HA -0.174 4.174 4.350 -0.002 0.000 0.264 376 T C 1.956 176.682 174.700 0.042 0.000 1.045 376 T CA 2.098 64.256 62.100 0.097 0.000 1.155 376 T CB -0.407 68.510 68.868 0.082 0.000 0.863 376 T HN 0.324 nan 8.240 nan 0.000 0.420 377 T N 1.608 116.167 114.554 0.008 0.000 2.624 377 T HA -0.205 4.143 4.350 -0.002 0.000 0.268 377 T C 1.928 176.624 174.700 -0.008 0.000 1.041 377 T CA 1.920 64.024 62.100 0.006 0.000 1.159 377 T CB -0.430 68.437 68.868 -0.001 0.000 0.863 377 T HN 0.593 nan 8.240 nan 0.000 0.434 378 E N 0.496 120.681 120.200 -0.024 0.000 2.070 378 E HA -0.173 4.175 4.350 -0.002 0.000 0.197 378 E C 2.333 178.872 176.600 -0.102 0.000 1.004 378 E CA 1.610 57.973 56.400 -0.062 0.000 0.805 378 E CB -0.171 29.503 29.700 -0.044 0.000 0.744 378 E HN 0.376 nan 8.360 nan 0.000 0.451 379 S N 0.595 116.307 115.700 0.021 0.000 2.359 379 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 379 S C 1.957 176.602 174.600 0.075 0.000 1.035 379 S CA 1.267 59.574 58.200 0.178 0.000 1.018 379 S CB -0.251 63.107 63.200 0.263 0.000 0.876 379 S HN 0.332 nan 8.310 nan 0.000 0.448 380 I N 1.317 121.913 120.570 0.043 0.000 2.163 380 I HA -0.142 4.026 4.170 -0.002 0.000 0.243 380 I C 2.273 178.374 176.117 -0.027 0.000 1.085 380 I CA 1.143 62.462 61.300 0.032 0.000 1.347 380 I CB -1.204 36.819 38.000 0.037 0.000 1.044 380 I HN 0.181 nan 8.210 nan 0.000 0.408 381 V N 1.675 121.546 119.914 -0.071 0.000 2.233 381 V HA -0.283 3.835 4.120 -0.002 0.000 0.247 381 V C 2.432 178.406 176.094 -0.201 0.000 1.050 381 V CA 2.050 64.290 62.300 -0.101 0.000 1.010 381 V CB -0.402 31.370 31.823 -0.084 0.000 0.637 381 V HN 0.301 nan 8.190 nan 0.000 0.444 382 I N -1.867 118.449 120.570 -0.423 0.000 2.353 382 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 382 I C 2.015 177.682 176.117 -0.750 0.000 1.119 382 I CA 1.493 62.341 61.300 -0.754 0.000 1.417 382 I CB -0.250 36.882 38.000 -1.448 0.000 1.078 382 I HN 0.423 nan 8.210 nan 0.000 0.421 383 W N -0.036 121.151 121.300 -0.187 0.000 2.725 383 W HA 0.371 5.029 4.660 -0.003 0.000 0.336 383 W C 1.562 178.016 176.519 -0.109 0.000 1.012 383 W CA 0.614 57.788 57.345 -0.285 0.000 1.566 383 W CB -0.139 29.029 29.460 -0.486 0.000 1.068 383 W HN 0.304 nan 8.180 nan 0.000 0.546 384 G N 2.158 111.015 108.800 0.095 0.000 2.184 384 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.264 384 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.264 384 G C 0.247 175.212 174.900 0.109 0.000 0.975 384 G CA 1.031 46.188 45.100 0.096 0.000 0.642 384 G HN 0.343 nan 8.290 nan 0.000 0.536 385 K N -0.898 119.582 120.400 0.134 0.000 2.555 385 K HA 0.701 5.020 4.320 -0.002 0.000 0.279 385 K C -0.176 176.480 176.600 0.093 0.000 0.986 385 K CA -0.333 56.016 56.287 0.103 0.000 0.880 385 K CB 1.052 33.610 32.500 0.096 0.000 1.474 385 K HN 0.498 nan 8.250 nan 0.000 0.433 386 T N -0.682 113.906 114.554 0.057 0.000 2.913 386 T HA 0.502 4.851 4.350 -0.002 0.000 0.287 386 T C -2.128 172.518 174.700 -0.089 0.000 1.008 386 T CA -1.302 60.811 62.100 0.023 0.000 1.067 386 T CB 0.805 69.712 68.868 0.065 0.000 0.996 386 T HN 0.478 nan 8.240 nan 0.000 0.513 387 P HA 0.442 nan 4.420 nan 0.000 0.280 387 P C -1.019 175.967 177.300 -0.523 0.000 1.272 387 P CA -0.951 61.877 63.100 -0.452 0.000 0.819 387 P CB 0.690 31.996 31.700 -0.656 0.000 1.122 388 K N 0.482 120.608 120.400 -0.456 0.000 2.185 388 K HA 0.480 4.798 4.320 -0.002 0.000 0.269 388 K C -0.536 175.836 176.600 -0.379 0.000 0.987 388 K CA -0.315 55.807 56.287 -0.276 0.000 0.865 388 K CB 0.611 33.015 32.500 -0.160 0.000 1.090 388 K HN 0.312 nan 8.250 nan 0.000 0.450 389 F N 1.568 121.478 119.950 -0.066 0.000 2.432 389 F HA 0.379 4.905 4.527 -0.001 0.000 0.329 389 F C 0.462 176.274 175.800 0.020 0.000 1.076 389 F CA -0.608 57.357 58.000 -0.059 0.000 1.018 389 F CB 1.354 40.293 39.000 -0.102 0.000 1.201 389 F HN 0.113 nan 8.300 nan 0.000 0.489 390 K N 3.979 124.499 120.400 0.201 0.000 2.604 390 K HA 0.500 4.819 4.320 -0.002 0.000 0.247 390 K C -1.417 175.274 176.600 0.151 0.000 0.956 390 K CA -0.373 56.010 56.287 0.160 0.000 0.896 390 K CB 1.724 34.278 32.500 0.090 0.000 1.131 390 K HN 0.489 nan 8.250 nan 0.000 0.440 391 L N 3.573 124.907 121.223 0.184 0.000 2.330 391 L HA 0.501 4.839 4.340 -0.002 0.000 0.271 391 L C -1.944 174.995 176.870 0.115 0.000 1.013 391 L CA -2.173 52.706 54.840 0.066 0.000 0.816 391 L CB 1.891 43.834 42.059 -0.194 0.000 1.287 391 L HN 0.357 nan 8.230 nan 0.000 0.435 392 P HA 0.234 nan 4.420 nan 0.000 0.214 392 P C -0.670 176.810 177.300 0.301 0.000 1.807 392 P CA 0.276 63.475 63.100 0.164 0.000 0.921 392 P CB 0.216 31.999 31.700 0.138 0.000 1.835 393 I N -0.332 120.491 120.570 0.423 0.000 2.607 393 I HA 0.337 4.505 4.170 -0.002 0.000 0.290 393 I C -0.846 175.558 176.117 0.478 0.000 1.129 393 I CA -1.137 60.349 61.300 0.310 0.000 1.042 393 I CB 2.785 40.802 38.000 0.028 0.000 1.242 393 I HN -0.226 nan 8.210 nan 0.000 0.421 394 Q N 4.775 124.649 119.800 0.124 0.000 2.332 394 Q HA 0.093 4.432 4.340 -0.002 0.000 0.263 394 Q C 0.674 176.793 176.000 0.198 0.000 0.979 394 Q CA 0.404 56.076 55.803 -0.217 0.000 0.885 394 Q CB 1.503 30.027 28.738 -0.357 0.000 1.218 394 Q HN 0.576 nan 8.270 nan 0.000 0.405 395 K N 2.101 122.604 120.400 0.172 0.000 2.362 395 K HA -0.230 4.088 4.320 -0.002 0.000 0.202 395 K C 1.120 177.899 176.600 0.298 0.000 1.045 395 K CA 1.660 58.119 56.287 0.287 0.000 0.936 395 K CB 0.211 32.665 32.500 -0.077 0.000 0.747 395 K HN 0.712 nan 8.250 nan 0.000 0.467 396 E N -1.321 118.978 120.200 0.165 0.000 2.190 396 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 396 E C 1.260 177.967 176.600 0.178 0.000 0.978 396 E CA 1.030 57.517 56.400 0.146 0.000 0.839 396 E CB 0.310 30.042 29.700 0.054 0.000 0.787 396 E HN 0.221 nan 8.360 nan 0.000 0.473 397 T N 0.985 115.641 114.554 0.171 0.000 2.708 397 T HA -0.201 4.147 4.350 -0.002 0.000 0.266 397 T C 1.312 176.186 174.700 0.289 0.000 1.037 397 T CA 1.238 63.438 62.100 0.166 0.000 1.146 397 T CB -0.553 68.379 68.868 0.107 0.000 0.865 397 T HN 0.433 nan 8.240 nan 0.000 0.435 398 W N 2.614 124.038 121.300 0.207 0.000 2.332 398 W HA -0.191 4.468 4.660 -0.001 0.000 0.321 398 W C 2.356 179.136 176.519 0.434 0.000 1.219 398 W CA 1.888 59.398 57.345 0.276 0.000 1.277 398 W CB -0.273 29.365 29.460 0.296 0.000 1.161 398 W HN 0.346 nan 8.180 nan 0.000 0.476 399 E N -0.156 120.252 120.200 0.348 0.000 2.085 399 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 399 E C 1.924 178.735 176.600 0.352 0.000 0.994 399 E CA 2.419 59.091 56.400 0.453 0.000 0.801 399 E CB -0.641 29.285 29.700 0.378 0.000 0.743 399 E HN 0.108 nan 8.360 nan 0.000 0.453 400 T N 1.211 115.875 114.554 0.183 0.000 2.674 400 T HA -0.166 4.182 4.350 -0.002 0.000 0.265 400 T C 1.266 175.943 174.700 -0.039 0.000 1.039 400 T CA 1.401 63.533 62.100 0.054 0.000 1.150 400 T CB -0.598 68.309 68.868 0.064 0.000 0.864 400 T HN 0.452 nan 8.240 nan 0.000 0.427 401 W N 0.951 122.167 121.300 -0.140 0.000 2.333 401 W HA -0.228 4.431 4.660 -0.002 0.000 0.316 401 W C 2.252 178.570 176.519 -0.336 0.000 1.215 401 W CA 1.713 58.916 57.345 -0.237 0.000 1.278 401 W CB -0.945 28.375 29.460 -0.234 0.000 1.154 401 W HN 0.499 nan 8.180 nan 0.000 0.486 402 W N 2.155 123.003 121.300 -0.753 0.000 2.335 402 W HA -0.208 4.451 4.660 -0.002 0.000 0.311 402 W C 2.467 178.678 176.519 -0.514 0.000 1.213 402 W CA 3.283 60.140 57.345 -0.813 0.000 1.274 402 W CB -1.124 27.754 29.460 -0.970 0.000 1.148 402 W HN -0.238 nan 8.180 nan 0.000 0.498 403 T N 1.185 114.753 114.554 -1.642 0.000 2.652 403 T HA -0.268 4.081 4.350 -0.002 0.000 0.267 403 T C 1.443 175.541 174.700 -1.003 0.000 1.039 403 T CA 2.518 63.436 62.100 -1.969 0.000 1.153 403 T CB -0.272 67.690 68.868 -1.510 0.000 0.863 403 T HN 0.509 nan 8.240 nan 0.000 0.428 404 E N -0.785 119.003 120.200 -0.686 0.000 2.285 404 E HA 0.006 4.354 4.350 -0.002 0.000 0.194 404 E C 0.426 176.766 176.600 -0.433 0.000 0.997 404 E CA -0.042 56.084 56.400 -0.457 0.000 0.845 404 E CB -0.180 29.337 29.700 -0.305 0.000 0.782 404 E HN 0.463 nan 8.360 nan 0.000 0.491 405 Y N 2.584 122.378 120.300 -0.843 0.000 2.597 405 Y HA -0.161 4.388 4.550 -0.002 0.000 0.336 405 Y C 1.140 176.718 175.900 -0.538 0.000 1.216 405 Y CA -1.171 56.397 58.100 -0.887 0.000 1.463 405 Y CB 0.383 37.993 38.460 -1.418 0.000 1.303 405 Y HN 0.212 nan 8.280 nan 0.000 0.576 406 W N 4.424 125.212 121.300 -0.854 0.000 2.467 406 W HA -0.033 4.626 4.660 -0.002 0.000 0.275 406 W C -0.114 176.051 176.519 -0.589 0.000 1.239 406 W CA 0.595 57.566 57.345 -0.625 0.000 1.266 406 W CB -0.497 28.666 29.460 -0.495 0.000 1.112 406 W HN 0.632 nan 8.180 nan 0.000 0.576 407 Q N 2.005 120.826 119.800 -1.632 0.000 2.230 407 Q HA 0.581 4.920 4.340 -0.002 0.000 0.248 407 Q C -0.387 175.349 176.000 -0.441 0.000 0.915 407 Q CA -0.446 54.708 55.803 -1.082 0.000 0.900 407 Q CB 1.763 29.493 28.738 -1.679 0.000 1.229 407 Q HN 0.053 nan 8.270 nan 0.000 0.439 408 A N 2.308 125.027 122.820 -0.168 0.000 2.409 408 A HA 0.509 4.828 4.320 -0.002 0.000 0.262 408 A C 0.093 177.741 177.584 0.107 0.000 1.113 408 A CA 0.368 52.410 52.037 0.007 0.000 0.790 408 A CB 0.394 19.420 19.000 0.042 0.000 1.046 408 A HN 0.877 nan 8.150 nan 0.000 0.496 409 T N -0.010 114.695 114.554 0.253 0.000 2.804 409 T HA 0.713 5.061 4.350 -0.002 0.000 0.290 409 T C -1.207 173.812 174.700 0.531 0.000 1.099 409 T CA -0.601 61.711 62.100 0.353 0.000 1.011 409 T CB 1.709 70.824 68.868 0.412 0.000 1.291 409 T HN 1.697 nan 8.240 nan 0.000 0.523 410 W N 2.561 124.010 121.300 0.249 0.000 3.977 410 W HA 0.300 4.959 4.660 -0.002 0.000 0.282 410 W C -2.626 173.939 176.519 0.078 0.000 1.202 410 W CA -0.987 56.472 57.345 0.190 0.000 1.382 410 W CB 0.123 29.645 29.460 0.104 0.000 0.956 410 W HN 0.765 nan 8.180 nan 0.000 0.377 411 I N 7.942 128.163 120.570 -0.582 0.000 2.371 411 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 411 I C -1.266 174.070 176.117 -1.302 0.000 1.028 411 I CA -1.670 59.061 61.300 -0.947 0.000 1.345 411 I CB 0.770 38.072 38.000 -1.163 0.000 1.407 411 I HN 0.094 nan 8.210 nan 0.000 0.501 412 P HA -0.083 nan 4.420 nan 0.000 0.273 412 P C -0.331 176.830 177.300 -0.231 0.000 1.258 412 P CA -0.427 62.364 63.100 -0.516 0.000 0.802 412 P CB 0.319 31.978 31.700 -0.068 0.000 1.040 413 E N 0.755 120.924 120.200 -0.052 0.000 2.820 413 E HA -0.058 4.290 4.350 -0.002 0.000 0.251 413 E C -0.582 176.107 176.600 0.148 0.000 0.944 413 E CA 0.159 56.565 56.400 0.011 0.000 0.955 413 E CB -0.047 29.661 29.700 0.012 0.000 0.904 413 E HN 0.372 nan 8.360 nan 0.000 0.513 414 W N 3.123 124.344 121.300 -0.131 0.000 3.039 414 W HA 0.669 5.327 4.660 -0.003 0.000 0.354 414 W C -1.287 175.191 176.519 -0.069 0.000 1.206 414 W CA -0.985 56.306 57.345 -0.090 0.000 1.134 414 W CB 0.731 30.075 29.460 -0.193 0.000 1.493 414 W HN 0.428 nan 8.180 nan 0.000 0.591 415 E N 0.667 120.938 120.200 0.119 0.000 2.372 415 E HA 0.284 4.633 4.350 -0.002 0.000 0.279 415 E C -1.824 174.915 176.600 0.232 0.000 0.946 415 E CA -0.855 55.496 56.400 -0.082 0.000 0.769 415 E CB 3.275 32.956 29.700 -0.031 0.000 1.230 415 E HN 0.272 nan 8.360 nan 0.000 0.442 416 F N 2.625 122.580 119.950 0.008 0.000 2.418 416 F HA 0.454 4.980 4.527 -0.002 0.000 0.341 416 F C -0.831 175.040 175.800 0.119 0.000 1.120 416 F CA -0.174 57.936 58.000 0.184 0.000 1.232 416 F CB 0.920 39.989 39.000 0.115 0.000 1.175 416 F HN 0.157 nan 8.300 nan 0.000 0.569 417 V N 5.811 125.198 119.914 -0.878 0.000 2.733 417 V HA 0.283 4.402 4.120 -0.002 0.000 0.306 417 V C -1.158 174.322 176.094 -1.023 0.000 1.084 417 V CA -0.858 61.023 62.300 -0.698 0.000 0.905 417 V CB 1.737 33.428 31.823 -0.221 0.000 1.010 417 V HN 0.837 nan 8.190 nan 0.000 0.424 418 N N 4.063 122.296 118.700 -0.779 0.000 3.124 418 N HA 0.208 4.947 4.740 -0.002 0.000 0.284 418 N C -0.176 175.253 175.510 -0.135 0.000 1.209 418 N CA 0.220 53.027 53.050 -0.406 0.000 1.149 418 N CB 0.296 38.756 38.487 -0.044 0.000 1.434 418 N HN 0.802 nan 8.380 nan 0.000 0.529 419 T N 0.641 115.128 114.554 -0.111 0.000 2.874 419 T HA 0.508 4.857 4.350 -0.002 0.000 0.321 419 T C -2.645 172.060 174.700 0.009 0.000 1.075 419 T CA -2.137 59.938 62.100 -0.041 0.000 0.966 419 T CB 1.308 70.148 68.868 -0.046 0.000 1.001 419 T HN 0.091 nan 8.240 nan 0.000 0.476 420 P HA 0.320 nan 4.420 nan 0.000 0.272 420 P C -2.328 174.982 177.300 0.017 0.000 1.230 420 P CA -1.179 61.945 63.100 0.040 0.000 0.788 420 P CB -0.298 31.426 31.700 0.039 0.000 0.949 421 P HA 0.188 nan 4.420 nan 0.000 0.276 421 P C -0.800 176.551 177.300 0.084 0.000 1.230 421 P CA -0.017 63.113 63.100 0.050 0.000 0.776 421 P CB 0.310 32.030 31.700 0.032 0.000 0.888 422 L N 3.149 124.433 121.223 0.102 0.000 2.357 422 L HA 0.249 4.588 4.340 -0.002 0.000 0.273 422 L C 0.077 177.013 176.870 0.110 0.000 1.080 422 L CA -0.557 54.362 54.840 0.132 0.000 0.803 422 L CB 1.383 43.526 42.059 0.140 0.000 1.174 422 L HN 0.118 nan 8.230 nan 0.000 0.443 423 V N 3.966 123.958 119.914 0.130 0.000 2.461 423 V HA 0.488 4.607 4.120 -0.002 0.000 0.275 423 V C 0.043 176.138 176.094 0.001 0.000 1.047 423 V CA -0.463 61.901 62.300 0.106 0.000 0.955 423 V CB 0.854 32.753 31.823 0.127 0.000 0.988 423 V HN 0.890 nan 8.190 nan 0.000 0.471 424 K N 4.593 124.941 120.400 -0.088 0.000 2.548 424 K HA 0.688 5.007 4.320 -0.002 0.000 0.282 424 K C -1.949 174.466 176.600 -0.307 0.000 1.006 424 K CA -1.116 55.027 56.287 -0.240 0.000 0.892 424 K CB 1.466 33.707 32.500 -0.432 0.000 1.499 424 K HN 0.191 nan 8.250 nan 0.000 0.433 425 L N 1.655 122.703 121.223 -0.292 0.000 2.289 425 L HA 0.295 4.633 4.340 -0.002 0.000 0.285 425 L C -0.073 176.607 176.870 -0.318 0.000 1.049 425 L CA -0.182 54.529 54.840 -0.215 0.000 0.804 425 L CB 0.440 42.428 42.059 -0.118 0.000 1.195 425 L HN 0.809 nan 8.230 nan 0.000 0.428 426 W N 3.793 125.034 121.300 -0.099 0.000 3.256 426 W HA 0.145 4.803 4.660 -0.003 0.000 0.269 426 W C 0.044 176.651 176.519 0.145 0.000 1.310 426 W CA -0.259 57.103 57.345 0.028 0.000 1.673 426 W CB -0.525 28.989 29.460 0.090 0.000 1.115 426 W HN 0.532 nan 8.180 nan 0.000 0.686 427 Y N -2.485 117.923 120.300 0.178 0.000 2.687 427 Y HA 0.487 5.035 4.550 -0.002 0.000 0.338 427 Y C -1.144 174.815 175.900 0.098 0.000 1.189 427 Y CA -1.806 56.368 58.100 0.123 0.000 1.097 427 Y CB 0.372 38.908 38.460 0.126 0.000 1.342 427 Y HN -0.242 nan 8.280 nan 0.000 0.461 428 Q N 2.471 122.445 119.800 0.290 0.000 2.331 428 Q HA 0.469 4.808 4.340 -0.002 0.000 0.272 428 Q C -1.779 174.359 176.000 0.230 0.000 1.062 428 Q CA -1.019 54.899 55.803 0.192 0.000 0.806 428 Q CB 3.402 32.200 28.738 0.101 0.000 1.312 428 Q HN 0.743 nan 8.270 nan 0.000 0.431 429 L N 2.273 123.614 121.223 0.198 0.000 2.326 429 L HA 0.207 4.545 4.340 -0.002 0.000 0.278 429 L C 0.710 177.660 176.870 0.133 0.000 1.092 429 L CA -0.045 54.883 54.840 0.147 0.000 0.810 429 L CB 0.368 42.487 42.059 0.099 0.000 1.153 429 L HN 0.367 nan 8.230 nan 0.000 0.439 430 E N 2.605 122.903 120.200 0.164 0.000 2.458 430 E HA -0.043 4.306 4.350 -0.002 0.000 0.264 430 E C 0.502 177.263 176.600 0.268 0.000 1.097 430 E CA 0.209 56.727 56.400 0.198 0.000 0.973 430 E CB 0.508 30.346 29.700 0.230 0.000 0.963 430 E HN 0.341 nan 8.360 nan 0.000 0.451 431 K N 0.600 121.121 120.400 0.201 0.000 2.354 431 K HA 0.064 4.383 4.320 -0.002 0.000 0.194 431 K C -0.174 176.564 176.600 0.229 0.000 1.038 431 K CA 0.302 56.711 56.287 0.202 0.000 1.052 431 K CB 0.646 33.200 32.500 0.090 0.000 0.861 431 K HN 0.309 nan 8.250 nan 0.000 0.535 432 E N 0.339 120.565 120.200 0.044 0.000 2.331 432 E HA 0.317 4.666 4.350 -0.002 0.000 0.275 432 E C -2.803 173.398 176.600 -0.665 0.000 0.895 432 E CA -2.686 53.533 56.400 -0.301 0.000 0.753 432 E CB 1.843 31.457 29.700 -0.143 0.000 1.216 432 E HN -0.212 nan 8.360 nan 0.000 0.434 433 P HA 0.023 nan 4.420 nan 0.000 0.261 433 P C -0.176 176.947 177.300 -0.296 0.000 1.173 433 P CA 0.487 63.134 63.100 -0.755 0.000 0.760 433 P CB 0.166 31.584 31.700 -0.470 0.000 0.783 434 I N 3.493 123.977 120.570 -0.144 0.000 2.347 434 I HA 0.034 4.203 4.170 -0.002 0.000 0.294 434 I C 0.735 176.830 176.117 -0.037 0.000 1.090 434 I CA -0.552 60.716 61.300 -0.054 0.000 1.314 434 I CB 0.254 38.255 38.000 0.003 0.000 1.423 434 I HN 0.076 nan 8.210 nan 0.000 0.503 435 V N 6.747 126.637 119.914 -0.040 0.000 2.694 435 V HA 0.029 4.147 4.120 -0.002 0.000 0.306 435 V C 1.420 177.511 176.094 -0.005 0.000 1.054 435 V CA 1.424 63.710 62.300 -0.023 0.000 1.161 435 V CB 0.721 32.530 31.823 -0.023 0.000 0.916 435 V HN 1.134 nan 8.190 nan 0.000 0.490 436 G N 3.881 112.682 108.800 0.002 0.000 2.249 436 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.273 436 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.273 436 G C 0.142 175.054 174.900 0.020 0.000 1.036 436 G CA 0.368 45.474 45.100 0.010 0.000 0.824 436 G HN 1.651 nan 8.290 nan 0.000 0.504 437 A N -0.860 121.978 122.820 0.029 0.000 2.380 437 A HA 0.815 5.133 4.320 -0.002 0.000 0.315 437 A C 0.083 177.711 177.584 0.073 0.000 1.101 437 A CA -0.269 51.798 52.037 0.050 0.000 0.771 437 A CB 1.179 20.207 19.000 0.047 0.000 1.287 437 A HN 0.460 nan 8.150 nan 0.000 0.436 438 E N 0.448 120.715 120.200 0.112 0.000 2.360 438 E HA 0.274 4.622 4.350 -0.002 0.000 0.269 438 E C -0.668 176.063 176.600 0.218 0.000 1.022 438 E CA 0.077 56.555 56.400 0.130 0.000 0.887 438 E CB 0.535 30.312 29.700 0.128 0.000 0.990 438 E HN 0.517 nan 8.360 nan 0.000 0.426 439 T N 5.525 120.173 114.554 0.157 0.000 2.891 439 T HA 0.212 4.561 4.350 -0.002 0.000 0.315 439 T C -0.690 174.152 174.700 0.237 0.000 1.054 439 T CA -0.383 61.831 62.100 0.191 0.000 0.958 439 T CB -0.380 68.586 68.868 0.163 0.000 1.008 439 T HN 0.208 nan 8.240 nan 0.000 0.521 440 F N 2.628 122.559 119.950 -0.032 0.000 2.467 440 F HA 0.295 4.821 4.527 -0.002 0.000 0.362 440 F C 0.326 176.129 175.800 0.005 0.000 1.090 440 F CA -1.306 56.683 58.000 -0.017 0.000 1.202 440 F CB 0.115 39.012 39.000 -0.172 0.000 1.113 440 F HN 0.471 nan 8.300 nan 0.000 0.541 441 Y N 3.077 123.487 120.300 0.183 0.000 2.434 441 Y HA 0.447 4.995 4.550 -0.002 0.000 0.341 441 Y C 0.208 176.213 175.900 0.175 0.000 0.965 441 Y CA -0.962 57.215 58.100 0.128 0.000 1.205 441 Y CB 0.890 39.391 38.460 0.069 0.000 1.121 441 Y HN 0.431 nan 8.280 nan 0.000 0.507 442 V N 0.008 120.069 119.914 0.245 0.000 2.973 442 V HA 0.782 4.900 4.120 -0.002 0.000 0.314 442 V C -0.724 175.464 176.094 0.157 0.000 1.066 442 V CA -0.480 61.963 62.300 0.238 0.000 1.021 442 V CB 2.085 34.030 31.823 0.203 0.000 1.076 442 V HN 0.626 nan 8.190 nan 0.000 0.462 443 D N 0.117 120.601 120.400 0.140 0.000 2.654 443 D HA 0.724 5.363 4.640 -0.002 0.000 0.231 443 D C -0.533 175.818 176.300 0.085 0.000 1.239 443 D CA 0.392 54.448 54.000 0.094 0.000 0.790 443 D CB 2.143 42.988 40.800 0.075 0.000 1.480 443 D HN 1.185 nan 8.370 nan 0.000 0.442 444 G N 0.076 108.920 108.800 0.074 0.000 2.638 444 G HA2 0.815 4.774 3.960 -0.002 0.000 0.302 444 G HA3 0.815 4.774 3.960 -0.002 0.000 0.302 444 G C -1.536 173.400 174.900 0.060 0.000 1.365 444 G CA -0.328 44.814 45.100 0.069 0.000 0.987 444 G HN 0.623 nan 8.290 nan 0.000 0.495 445 A N -0.056 122.796 122.820 0.053 0.000 2.574 445 A HA 1.013 5.332 4.320 -0.002 0.000 0.297 445 A C -0.646 176.961 177.584 0.039 0.000 1.062 445 A CA -0.069 51.999 52.037 0.051 0.000 0.686 445 A CB 1.693 20.727 19.000 0.056 0.000 1.285 445 A HN 2.369 nan 8.150 nan 0.000 0.403 446 A N 1.451 124.292 122.820 0.034 0.000 2.488 446 A HA 0.695 5.013 4.320 -0.002 0.000 0.298 446 A C -0.976 176.620 177.584 0.020 0.000 1.044 446 A CA -0.635 51.416 52.037 0.024 0.000 0.693 446 A CB 1.194 20.206 19.000 0.019 0.000 1.272 446 A HN 0.815 nan 8.150 nan 0.000 0.402 447 N N 1.588 120.297 118.700 0.015 0.000 2.401 447 N HA 0.083 4.821 4.740 -0.002 0.000 0.255 447 N C 1.053 176.568 175.510 0.008 0.000 1.110 447 N CA -0.205 52.852 53.050 0.011 0.000 0.949 447 N CB 0.640 39.133 38.487 0.009 0.000 1.110 447 N HN 0.689 nan 8.380 nan 0.000 0.490 448 R N 2.129 122.633 120.500 0.007 0.000 2.159 448 R HA -0.109 4.229 4.340 -0.002 0.000 0.237 448 R C 0.830 177.132 176.300 0.004 0.000 1.131 448 R CA 0.935 57.038 56.100 0.005 0.000 0.982 448 R CB 0.206 30.509 30.300 0.004 0.000 0.868 448 R HN 0.584 nan 8.270 nan 0.000 0.453 449 E N 0.050 120.252 120.200 0.004 0.000 2.028 449 E HA -0.108 4.240 4.350 -0.002 0.000 0.190 449 E C 2.073 178.675 176.600 0.004 0.000 0.984 449 E CA 1.969 58.371 56.400 0.003 0.000 0.800 449 E CB -0.318 29.384 29.700 0.002 0.000 0.758 449 E HN 0.414 nan 8.360 nan 0.000 0.448 450 T N -2.222 112.335 114.554 0.004 0.000 3.044 450 T HA 0.155 4.504 4.350 -0.002 0.000 0.250 450 T C 0.663 175.367 174.700 0.006 0.000 1.081 450 T CA 0.329 62.432 62.100 0.005 0.000 1.040 450 T CB 0.220 69.091 68.868 0.005 0.000 0.962 450 T HN -0.079 nan 8.240 nan 0.000 0.506 451 K N 0.092 120.496 120.400 0.007 0.000 3.341 451 K HA -0.070 4.248 4.320 -0.002 0.000 0.305 451 K C -0.419 176.188 176.600 0.011 0.000 1.270 451 K CA 0.363 56.654 56.287 0.008 0.000 0.897 451 K CB -2.124 30.381 32.500 0.007 0.000 1.264 451 K HN 0.499 nan 8.250 nan 0.000 0.468 452 L N 0.206 121.436 121.223 0.011 0.000 2.312 452 L HA 0.598 4.936 4.340 -0.002 0.000 0.281 452 L C 1.009 177.888 176.870 0.015 0.000 1.070 452 L CA 0.196 55.043 54.840 0.012 0.000 0.805 452 L CB 1.406 43.471 42.059 0.010 0.000 1.174 452 L HN 0.319 nan 8.230 nan 0.000 0.434 453 G N 2.727 111.538 108.800 0.018 0.000 2.658 453 G HA2 0.611 4.570 3.960 -0.002 0.000 0.292 453 G HA3 0.611 4.570 3.960 -0.002 0.000 0.292 453 G C -1.559 173.354 174.900 0.021 0.000 1.320 453 G CA -0.465 44.649 45.100 0.022 0.000 0.933 453 G HN 0.458 nan 8.290 nan 0.000 0.476 454 K N -0.746 119.668 120.400 0.023 0.000 2.422 454 K HA 0.725 5.043 4.320 -0.002 0.000 0.251 454 K C -0.826 175.790 176.600 0.027 0.000 0.933 454 K CA -0.468 55.830 56.287 0.018 0.000 0.798 454 K CB 2.417 34.924 32.500 0.010 0.000 1.238 454 K HN 0.763 nan 8.250 nan 0.000 0.428 455 A N 1.671 124.505 122.820 0.024 0.000 2.359 455 A HA 0.860 5.179 4.320 -0.002 0.000 0.303 455 A C -0.690 176.900 177.584 0.011 0.000 1.066 455 A CA -0.395 51.665 52.037 0.040 0.000 0.730 455 A CB 1.546 20.584 19.000 0.065 0.000 1.211 455 A HN 0.746 nan 8.150 nan 0.000 0.439 456 G N 0.147 108.960 108.800 0.022 0.000 2.687 456 G HA2 0.723 4.682 3.960 -0.002 0.000 0.291 456 G HA3 0.723 4.682 3.960 -0.002 0.000 0.291 456 G C -1.502 173.445 174.900 0.078 0.000 1.420 456 G CA -0.325 44.746 45.100 -0.048 0.000 0.796 456 G HN 1.684 nan 8.290 nan 0.000 0.485 457 Y N -1.503 118.860 120.300 0.105 0.000 2.534 457 Y HA 0.748 5.297 4.550 -0.002 0.000 0.345 457 Y C -0.762 175.181 175.900 0.071 0.000 1.031 457 Y CA -2.115 56.070 58.100 0.142 0.000 1.022 457 Y CB 1.722 40.349 38.460 0.278 0.000 1.292 457 Y HN 1.001 nan 8.280 nan 0.000 0.459 458 V N 0.800 120.924 119.914 0.351 0.000 2.443 458 V HA 0.754 4.873 4.120 -0.002 0.000 0.293 458 V C 0.154 176.336 176.094 0.146 0.000 1.021 458 V CA 0.249 62.664 62.300 0.191 0.000 0.848 458 V CB 0.490 32.343 31.823 0.051 0.000 0.998 458 V HN 1.323 nan 8.190 nan 0.000 0.424 459 T N 2.082 116.621 114.554 -0.026 0.000 2.900 459 T HA 0.317 4.666 4.350 -0.002 0.000 0.326 459 T C 0.853 175.512 174.700 -0.068 0.000 1.145 459 T CA 0.460 62.442 62.100 -0.197 0.000 0.963 459 T CB 0.882 69.344 68.868 -0.678 0.000 1.512 459 T HN 0.992 nan 8.240 nan 0.000 0.552 460 N N -1.284 117.375 118.700 -0.068 0.000 2.159 460 N HA 0.083 4.821 4.740 -0.002 0.000 0.217 460 N C 1.128 176.610 175.510 -0.047 0.000 1.223 460 N CA -0.303 52.729 53.050 -0.030 0.000 0.896 460 N CB -0.017 38.496 38.487 0.043 0.000 1.064 460 N HN 0.579 nan 8.380 nan 0.000 0.518 461 R N 0.238 120.688 120.500 -0.083 0.000 2.426 461 R HA 0.243 4.581 4.340 -0.002 0.000 0.263 461 R C 0.757 177.015 176.300 -0.069 0.000 0.961 461 R CA 0.702 56.760 56.100 -0.070 0.000 1.086 461 R CB -0.380 29.866 30.300 -0.090 0.000 1.186 461 R HN 0.356 nan 8.270 nan 0.000 0.537 462 G N 0.499 109.258 108.800 -0.068 0.000 2.284 462 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.247 462 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.247 462 G C 0.324 175.197 174.900 -0.045 0.000 1.012 462 G CA 0.062 45.131 45.100 -0.051 0.000 0.618 462 G HN 0.354 nan 8.290 nan 0.000 0.521 463 R N 0.551 121.013 120.500 -0.064 0.000 2.861 463 R HA 0.467 4.805 4.340 -0.002 0.000 0.268 463 R C 0.381 176.717 176.300 0.059 0.000 1.027 463 R CA 0.739 56.832 56.100 -0.011 0.000 1.163 463 R CB 0.285 30.558 30.300 -0.045 0.000 1.060 463 R HN 0.515 nan 8.270 nan 0.000 0.483 464 Q N 0.849 120.717 119.800 0.112 0.000 2.578 464 Q HA 0.344 4.682 4.340 -0.002 0.000 0.284 464 Q C -1.927 173.946 176.000 -0.212 0.000 0.960 464 Q CA -0.686 55.114 55.803 -0.006 0.000 0.809 464 Q CB 2.363 31.081 28.738 -0.035 0.000 1.462 464 Q HN 0.549 nan 8.270 nan 0.000 0.392 465 K N 0.458 120.588 120.400 -0.449 0.000 2.675 465 K HA 0.574 4.892 4.320 -0.002 0.000 0.280 465 K C -2.306 174.061 176.600 -0.388 0.000 0.993 465 K CA -0.458 55.531 56.287 -0.498 0.000 0.863 465 K CB 1.966 33.981 32.500 -0.808 0.000 1.438 465 K HN 0.306 nan 8.250 nan 0.000 0.389 466 V N 2.718 122.497 119.914 -0.226 0.000 2.697 466 V HA 0.374 4.493 4.120 -0.002 0.000 0.296 466 V C -1.161 174.884 176.094 -0.082 0.000 1.140 466 V CA -0.850 61.370 62.300 -0.133 0.000 0.921 466 V CB 1.790 33.561 31.823 -0.087 0.000 1.036 466 V HN 0.548 nan 8.190 nan 0.000 0.438 467 V N 3.287 123.169 119.914 -0.054 0.000 2.667 467 V HA 0.645 4.764 4.120 -0.002 0.000 0.308 467 V C 0.354 176.446 176.094 -0.003 0.000 1.048 467 V CA -0.346 61.941 62.300 -0.022 0.000 0.928 467 V CB 2.533 34.352 31.823 -0.006 0.000 1.004 467 V HN 0.913 nan 8.190 nan 0.000 0.444 468 T N 5.060 119.616 114.554 0.002 0.000 2.929 468 T HA 0.795 5.143 4.350 -0.002 0.000 0.284 468 T C -0.600 174.111 174.700 0.018 0.000 1.014 468 T CA -0.295 61.810 62.100 0.009 0.000 1.051 468 T CB 1.149 70.020 68.868 0.005 0.000 1.028 468 T HN 0.345 nan 8.240 nan 0.000 0.485 469 L N 1.185 122.420 121.223 0.021 0.000 2.409 469 L HA 0.521 4.860 4.340 -0.002 0.000 0.262 469 L C 1.382 178.265 176.870 0.021 0.000 0.992 469 L CA -0.819 54.037 54.840 0.026 0.000 0.817 469 L CB 2.302 44.382 42.059 0.035 0.000 1.350 469 L HN 0.866 nan 8.230 nan 0.000 0.411 470 T N -3.865 110.702 114.554 0.021 0.000 3.053 470 T HA 0.079 4.428 4.350 -0.002 0.000 0.236 470 T C 0.438 175.147 174.700 0.015 0.000 0.996 470 T CA 0.377 62.486 62.100 0.016 0.000 1.185 470 T CB 0.145 69.021 68.868 0.014 0.000 0.892 470 T HN 0.483 nan 8.240 nan 0.000 0.432 471 D N 2.703 123.113 120.400 0.016 0.000 2.460 471 D HA 0.342 4.981 4.640 -0.002 0.000 0.268 471 D C -0.157 176.153 176.300 0.016 0.000 1.153 471 D CA -0.076 53.932 54.000 0.014 0.000 0.929 471 D CB 1.031 41.839 40.800 0.012 0.000 1.015 471 D HN 0.630 nan 8.370 nan 0.000 0.502 472 T N -1.068 113.496 114.554 0.017 0.000 2.768 472 T HA 0.764 5.113 4.350 -0.002 0.000 0.268 472 T C 0.490 175.197 174.700 0.012 0.000 0.969 472 T CA -0.571 61.541 62.100 0.019 0.000 1.008 472 T CB 1.727 70.611 68.868 0.027 0.000 1.371 472 T HN 0.234 nan 8.240 nan 0.000 0.587 473 T N -2.570 111.990 114.554 0.010 0.000 2.812 473 T HA 0.434 4.782 4.350 -0.002 0.000 0.294 473 T C 0.447 175.145 174.700 -0.002 0.000 1.159 473 T CA -0.865 61.233 62.100 -0.004 0.000 1.008 473 T CB 1.147 70.001 68.868 -0.022 0.000 1.289 473 T HN 0.431 nan 8.240 nan 0.000 0.514 474 N N -0.020 118.672 118.700 -0.014 0.000 2.166 474 N HA -0.092 4.647 4.740 -0.002 0.000 0.186 474 N C 2.002 177.498 175.510 -0.023 0.000 1.019 474 N CA 1.467 54.514 53.050 -0.006 0.000 0.856 474 N CB -0.191 38.292 38.487 -0.006 0.000 0.993 474 N HN 0.584 nan 8.380 nan 0.000 0.426 475 Q N 0.427 120.167 119.800 -0.102 0.000 2.046 475 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 475 Q C 1.742 177.766 176.000 0.040 0.000 0.975 475 Q CA 1.272 56.974 55.803 -0.169 0.000 0.836 475 Q CB 0.010 28.454 28.738 -0.490 0.000 0.896 475 Q HN 0.286 nan 8.270 nan 0.000 0.428 476 K N -0.077 120.342 120.400 0.033 0.000 2.057 476 K HA -0.133 4.185 4.320 -0.002 0.000 0.207 476 K C 2.265 178.912 176.600 0.079 0.000 1.049 476 K CA 1.800 58.129 56.287 0.070 0.000 0.931 476 K CB -0.255 32.274 32.500 0.048 0.000 0.714 476 K HN 0.362 nan 8.250 nan 0.000 0.440 477 T N -1.374 113.218 114.554 0.064 0.000 2.867 477 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 477 T C 1.723 176.478 174.700 0.093 0.000 1.057 477 T CA 1.061 63.204 62.100 0.072 0.000 1.136 477 T CB -0.107 68.794 68.868 0.056 0.000 0.874 477 T HN 0.190 nan 8.240 nan 0.000 0.466 478 E N 0.160 120.423 120.200 0.106 0.000 2.208 478 E HA 0.086 4.434 4.350 -0.002 0.000 0.193 478 E C 1.796 178.479 176.600 0.139 0.000 0.988 478 E CA 0.371 56.849 56.400 0.129 0.000 0.828 478 E CB -0.063 29.728 29.700 0.152 0.000 0.763 478 E HN 0.246 nan 8.360 nan 0.000 0.478 479 L N 0.735 122.047 121.223 0.148 0.000 2.209 479 L HA -0.083 4.255 4.340 -0.002 0.000 0.207 479 L C 2.120 179.063 176.870 0.120 0.000 1.094 479 L CA 1.425 56.333 54.840 0.114 0.000 0.790 479 L CB -0.440 41.685 42.059 0.110 0.000 0.932 479 L HN 0.079 nan 8.230 nan 0.000 0.447 480 Q N -0.580 119.299 119.800 0.132 0.000 2.084 480 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 480 Q C 2.294 178.405 176.000 0.186 0.000 0.978 480 Q CA 1.679 57.586 55.803 0.174 0.000 0.844 480 Q CB -0.352 28.467 28.738 0.135 0.000 0.898 480 Q HN 0.498 nan 8.270 nan 0.000 0.426 481 A N 0.396 123.305 122.820 0.149 0.000 2.024 481 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 481 A C 2.098 179.783 177.584 0.168 0.000 1.164 481 A CA 1.053 53.186 52.037 0.160 0.000 0.643 481 A CB -0.525 18.560 19.000 0.141 0.000 0.806 481 A HN 0.324 nan 8.150 nan 0.000 0.451 482 I N -2.415 118.236 120.570 0.134 0.000 2.333 482 I HA -0.142 4.027 4.170 -0.002 0.000 0.246 482 I C 2.384 178.557 176.117 0.095 0.000 1.106 482 I CA 0.972 62.320 61.300 0.080 0.000 1.411 482 I CB -0.298 37.730 38.000 0.046 0.000 1.082 482 I HN 0.478 nan 8.210 nan 0.000 0.420 483 Y N 1.760 122.056 120.300 -0.008 0.000 2.128 483 Y HA -0.262 4.287 4.550 -0.002 0.000 0.284 483 Y C 2.281 178.181 175.900 0.001 0.000 1.154 483 Y CA 1.425 59.512 58.100 -0.020 0.000 1.149 483 Y CB -0.616 37.844 38.460 0.000 0.000 0.976 483 Y HN 0.016 nan 8.280 nan 0.000 0.505 484 L N -0.273 120.960 121.223 0.016 0.000 1.963 484 L HA -0.338 4.000 4.340 -0.002 0.000 0.220 484 L C 2.684 179.572 176.870 0.030 0.000 1.076 484 L CA 1.894 56.740 54.840 0.010 0.000 0.772 484 L CB -1.241 40.945 42.059 0.213 0.000 0.892 484 L HN 0.358 nan 8.230 nan 0.000 0.435 485 A N -0.610 122.236 122.820 0.044 0.000 2.093 485 A HA -0.213 4.106 4.320 -0.002 0.000 0.222 485 A C 2.109 179.298 177.584 -0.658 0.000 1.162 485 A CA 1.616 53.404 52.037 -0.414 0.000 0.655 485 A CB -0.602 18.180 19.000 -0.363 0.000 0.805 485 A HN 0.496 nan 8.150 nan 0.000 0.461 486 L N -1.804 119.216 121.223 -0.339 0.000 2.446 486 L HA -0.028 4.310 4.340 -0.002 0.000 0.219 486 L C 2.583 179.312 176.870 -0.234 0.000 1.116 486 L CA 0.484 55.154 54.840 -0.285 0.000 0.844 486 L CB -0.168 41.819 42.059 -0.120 0.000 0.970 486 L HN 0.461 nan 8.230 nan 0.000 0.457 487 Q N -0.303 119.346 119.800 -0.252 0.000 2.204 487 Q HA -0.064 4.275 4.340 -0.002 0.000 0.198 487 Q C 0.070 176.008 176.000 -0.103 0.000 0.946 487 Q CA 0.748 56.426 55.803 -0.207 0.000 0.859 487 Q CB 0.492 29.045 28.738 -0.307 0.000 0.946 487 Q HN 0.357 nan 8.270 nan 0.000 0.474 488 D N -0.528 119.833 120.400 -0.065 0.000 3.058 488 D HA 0.062 4.700 4.640 -0.002 0.000 0.272 488 D C 0.297 176.662 176.300 0.109 0.000 1.350 488 D CA 0.132 54.173 54.000 0.068 0.000 0.863 488 D CB 0.667 41.617 40.800 0.250 0.000 1.064 488 D HN 0.115 nan 8.370 nan 0.000 0.488 489 S N -1.812 113.866 115.700 -0.037 0.000 2.661 489 S HA 0.420 4.888 4.470 -0.002 0.000 0.275 489 S C 1.095 175.701 174.600 0.011 0.000 1.075 489 S CA 0.083 58.286 58.200 0.005 0.000 1.251 489 S CB 0.933 63.803 63.200 -0.550 0.000 1.167 489 S HN 0.398 nan 8.310 nan 0.000 0.648 490 G N 2.132 110.921 108.800 -0.020 0.000 2.860 490 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.553 490 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.553 490 G C 0.175 175.064 174.900 -0.017 0.000 1.439 490 G CA -0.405 44.692 45.100 -0.005 0.000 0.879 490 G HN 0.508 nan 8.290 nan 0.000 0.545 491 L N 0.442 121.664 121.223 -0.003 0.000 2.171 491 L HA -0.074 4.264 4.340 -0.002 0.000 0.216 491 L C 1.716 178.586 176.870 -0.001 0.000 1.084 491 L CA 2.381 57.221 54.840 -0.000 0.000 0.771 491 L CB -0.762 41.303 42.059 0.011 0.000 0.890 491 L HN 0.728 nan 8.230 nan 0.000 0.437 492 E N -1.325 118.878 120.200 0.005 0.000 2.256 492 E HA 0.649 4.998 4.350 -0.002 0.000 0.268 492 E C -1.203 175.404 176.600 0.011 0.000 0.877 492 E CA -0.515 55.892 56.400 0.011 0.000 0.757 492 E CB 2.674 32.388 29.700 0.023 0.000 1.183 492 E HN -0.131 nan 8.360 nan 0.000 0.418 493 V N 0.522 120.436 119.914 0.001 0.000 2.932 493 V HA 0.433 4.551 4.120 -0.002 0.000 0.307 493 V C -0.675 175.442 176.094 0.038 0.000 1.147 493 V CA -1.148 61.146 62.300 -0.010 0.000 0.951 493 V CB 2.068 33.780 31.823 -0.184 0.000 1.031 493 V HN 0.623 nan 8.190 nan 0.000 0.426 494 N N 3.170 121.924 118.700 0.089 0.000 2.372 494 N HA 0.708 5.446 4.740 -0.002 0.000 0.291 494 N C -1.383 174.166 175.510 0.065 0.000 1.024 494 N CA -0.438 52.690 53.050 0.131 0.000 0.873 494 N CB 2.678 41.250 38.487 0.142 0.000 1.206 494 N HN 0.620 nan 8.380 nan 0.000 0.486 495 I N 1.930 122.501 120.570 0.001 0.000 2.466 495 I HA 0.253 4.422 4.170 -0.002 0.000 0.289 495 I C -0.253 175.802 176.117 -0.104 0.000 1.026 495 I CA -1.063 60.202 61.300 -0.057 0.000 1.078 495 I CB 2.202 40.143 38.000 -0.098 0.000 1.249 495 I HN 0.137 nan 8.210 nan 0.000 0.429 496 V N 5.091 124.897 119.914 -0.180 0.000 2.448 496 V HA 0.752 4.870 4.120 -0.002 0.000 0.295 496 V C -0.440 175.582 176.094 -0.120 0.000 1.025 496 V CA 0.189 62.355 62.300 -0.224 0.000 0.859 496 V CB 1.819 33.374 31.823 -0.445 0.000 0.988 496 V HN 0.879 nan 8.190 nan 0.000 0.431 497 T N 2.764 117.280 114.554 -0.064 0.000 2.916 497 T HA 0.543 4.892 4.350 -0.002 0.000 0.292 497 T C -0.217 174.425 174.700 -0.097 0.000 1.064 497 T CA 0.091 62.184 62.100 -0.010 0.000 1.011 497 T CB 2.017 70.925 68.868 0.068 0.000 1.152 497 T HN 0.905 nan 8.240 nan 0.000 0.510 498 D N 0.624 120.967 120.400 -0.094 0.000 2.462 498 D HA 0.199 4.837 4.640 -0.002 0.000 0.221 498 D C 0.149 176.588 176.300 0.231 0.000 1.173 498 D CA -0.285 53.553 54.000 -0.269 0.000 0.831 498 D CB 0.078 40.699 40.800 -0.299 0.000 1.001 498 D HN 0.260 nan 8.370 nan 0.000 0.499 499 S N 0.657 116.554 115.700 0.329 0.000 2.404 499 S HA 0.093 4.562 4.470 -0.002 0.000 0.309 499 S C 0.968 175.769 174.600 0.335 0.000 1.076 499 S CA -0.454 57.944 58.200 0.330 0.000 1.095 499 S CB 1.188 64.530 63.200 0.237 0.000 0.972 499 S HN 0.122 nan 8.310 nan 0.000 0.484 500 Q N 3.393 123.327 119.800 0.224 0.000 2.167 500 Q HA -0.144 4.194 4.340 -0.002 0.000 0.202 500 Q C 1.250 177.258 176.000 0.012 0.000 0.970 500 Q CA 1.396 57.143 55.803 -0.094 0.000 0.855 500 Q CB -0.140 28.460 28.738 -0.231 0.000 0.911 500 Q HN 0.991 nan 8.270 nan 0.000 0.438 501 Y N 0.414 120.710 120.300 -0.007 0.000 2.097 501 Y HA -0.282 4.266 4.550 -0.002 0.000 0.282 501 Y C 2.036 177.943 175.900 0.011 0.000 1.152 501 Y CA 2.005 60.109 58.100 0.006 0.000 1.136 501 Y CB -0.473 38.004 38.460 0.028 0.000 0.975 501 Y HN 0.109 nan 8.280 nan 0.000 0.498 502 A N 0.814 123.590 122.820 -0.073 0.000 1.969 502 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 502 A C 2.385 179.888 177.584 -0.134 0.000 1.169 502 A CA 1.316 53.240 52.037 -0.189 0.000 0.635 502 A CB -1.066 17.935 19.000 0.002 0.000 0.810 502 A HN 0.639 nan 8.150 nan 0.000 0.445 503 L N -0.385 120.807 121.223 -0.050 0.000 1.955 503 L HA -0.179 4.159 4.340 -0.002 0.000 0.213 503 L C 2.637 179.461 176.870 -0.077 0.000 1.072 503 L CA 2.140 56.952 54.840 -0.047 0.000 0.755 503 L CB -1.175 40.858 42.059 -0.043 0.000 0.888 503 L HN 0.450 nan 8.230 nan 0.000 0.432 504 G N 0.208 108.943 108.800 -0.108 0.000 2.529 504 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.219 504 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.219 504 G C 1.520 176.396 174.900 -0.040 0.000 1.177 504 G CA 1.370 46.419 45.100 -0.085 0.000 0.773 504 G HN 0.449 nan 8.290 nan 0.000 0.573 505 I N 0.409 120.887 120.570 -0.153 0.000 2.163 505 I HA -0.183 3.985 4.170 -0.002 0.000 0.243 505 I C 2.662 178.764 176.117 -0.026 0.000 1.085 505 I CA 1.045 62.261 61.300 -0.140 0.000 1.347 505 I CB -0.212 37.537 38.000 -0.419 0.000 1.044 505 I HN 0.151 nan 8.210 nan 0.000 0.408 506 I N -0.130 120.418 120.570 -0.037 0.000 2.286 506 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 506 I C 2.470 178.672 176.117 0.141 0.000 1.104 506 I CA 1.287 62.620 61.300 0.055 0.000 1.397 506 I CB -0.415 37.584 38.000 -0.003 0.000 1.072 506 I HN 0.200 nan 8.210 nan 0.000 0.417 507 Q N 0.401 120.257 119.800 0.094 0.000 2.368 507 Q HA -0.138 4.201 4.340 -0.002 0.000 0.210 507 Q C 1.944 178.063 176.000 0.199 0.000 0.982 507 Q CA 1.228 57.104 55.803 0.121 0.000 0.884 507 Q CB -0.173 28.604 28.738 0.065 0.000 0.933 507 Q HN 0.601 nan 8.270 nan 0.000 0.460 508 A N 0.172 123.142 122.820 0.250 0.000 2.278 508 A HA -0.023 4.295 4.320 -0.002 0.000 0.212 508 A C 0.071 177.827 177.584 0.286 0.000 1.213 508 A CA -0.077 52.169 52.037 0.348 0.000 0.840 508 A CB 0.031 19.284 19.000 0.421 0.000 0.866 508 A HN 0.394 nan 8.150 nan 0.000 0.489 509 Q N -0.916 118.997 119.800 0.188 0.000 2.452 509 Q HA -0.133 4.206 4.340 -0.002 0.000 0.318 509 Q C -2.314 173.680 176.000 -0.009 0.000 1.386 509 Q CA 0.413 56.182 55.803 -0.057 0.000 0.872 509 Q CB -1.701 26.932 28.738 -0.175 0.000 1.151 509 Q HN 0.550 nan 8.270 nan 0.000 0.417 510 P HA 0.002 nan 4.420 nan 0.000 0.274 510 P C -0.036 177.345 177.300 0.135 0.000 1.231 510 P CA 0.268 63.444 63.100 0.126 0.000 0.790 510 P CB 0.728 32.523 31.700 0.160 0.000 0.951 511 D N -0.644 119.796 120.400 0.067 0.000 2.500 511 D HA 0.032 4.671 4.640 -0.002 0.000 0.217 511 D C 0.107 176.384 176.300 -0.039 0.000 1.159 511 D CA 0.207 54.214 54.000 0.012 0.000 0.828 511 D CB 0.221 40.984 40.800 -0.061 0.000 1.039 511 D HN 0.500 nan 8.370 nan 0.000 0.512 512 Q N -1.285 118.525 119.800 0.017 0.000 2.353 512 Q HA 0.662 5.001 4.340 -0.002 0.000 0.275 512 Q C -1.429 174.614 176.000 0.072 0.000 1.029 512 Q CA -0.964 54.846 55.803 0.012 0.000 0.848 512 Q CB 2.080 30.817 28.738 -0.001 0.000 1.390 512 Q HN -0.065 nan 8.270 nan 0.000 0.401 513 S N 0.028 115.770 115.700 0.070 0.000 2.550 513 S HA 0.246 4.714 4.470 -0.002 0.000 0.270 513 S C -0.394 174.257 174.600 0.086 0.000 1.145 513 S CA -0.427 57.861 58.200 0.146 0.000 0.852 513 S CB 2.029 65.376 63.200 0.245 0.000 1.119 513 S HN 0.747 nan 8.310 nan 0.000 0.465 514 E N 0.927 121.177 120.200 0.083 0.000 2.358 514 E HA 0.052 4.400 4.350 -0.002 0.000 0.195 514 E C 0.138 176.775 176.600 0.061 0.000 1.010 514 E CA 0.337 56.761 56.400 0.041 0.000 0.856 514 E CB 0.311 30.014 29.700 0.004 0.000 0.795 514 E HN 0.379 nan 8.360 nan 0.000 0.504 515 S N 0.315 116.081 115.700 0.110 0.000 2.422 515 S HA 0.093 4.562 4.470 -0.002 0.000 0.308 515 S C 0.792 175.403 174.600 0.019 0.000 1.097 515 S CA -0.640 57.608 58.200 0.080 0.000 1.099 515 S CB 1.371 64.651 63.200 0.134 0.000 0.976 515 S HN 0.059 nan 8.310 nan 0.000 0.471 516 E N 4.326 124.521 120.200 -0.009 0.000 2.118 516 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 516 E C 1.576 178.112 176.600 -0.107 0.000 0.992 516 E CA 1.523 57.894 56.400 -0.049 0.000 0.804 516 E CB -0.358 29.318 29.700 -0.040 0.000 0.741 516 E HN 0.694 nan 8.360 nan 0.000 0.458 517 L N -0.156 121.008 121.223 -0.099 0.000 2.012 517 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 517 L C 2.269 179.010 176.870 -0.215 0.000 1.073 517 L CA 1.712 56.447 54.840 -0.174 0.000 0.748 517 L CB -0.925 41.089 42.059 -0.076 0.000 0.891 517 L HN 0.148 nan 8.230 nan 0.000 0.431 518 V N 0.207 120.048 119.914 -0.121 0.000 2.407 518 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 518 V C 2.241 178.260 176.094 -0.124 0.000 1.055 518 V CA 2.170 64.391 62.300 -0.132 0.000 1.049 518 V CB -0.987 30.756 31.823 -0.132 0.000 0.662 518 V HN 0.567 nan 8.190 nan 0.000 0.455 519 N N -0.487 118.153 118.700 -0.100 0.000 2.244 519 N HA -0.185 4.553 4.740 -0.002 0.000 0.183 519 N C 1.919 177.341 175.510 -0.147 0.000 1.016 519 N CA 0.957 53.950 53.050 -0.096 0.000 0.866 519 N CB -0.127 38.316 38.487 -0.074 0.000 0.980 519 N HN 0.561 nan 8.380 nan 0.000 0.430 520 Q N 0.507 120.159 119.800 -0.247 0.000 2.079 520 Q HA -0.037 4.301 4.340 -0.002 0.000 0.200 520 Q C 1.926 177.734 176.000 -0.320 0.000 0.974 520 Q CA 0.955 56.541 55.803 -0.362 0.000 0.840 520 Q CB -0.001 28.302 28.738 -0.725 0.000 0.898 520 Q HN 0.435 nan 8.270 nan 0.000 0.430 521 I N 0.360 120.725 120.570 -0.342 0.000 2.264 521 I HA -0.308 3.861 4.170 -0.002 0.000 0.248 521 I C 2.051 178.094 176.117 -0.123 0.000 1.111 521 I CA 1.115 62.327 61.300 -0.146 0.000 1.382 521 I CB -0.246 37.672 38.000 -0.136 0.000 1.060 521 I HN 0.224 nan 8.210 nan 0.000 0.418 522 I N 0.942 121.440 120.570 -0.120 0.000 2.142 522 I HA -0.334 3.835 4.170 -0.002 0.000 0.240 522 I C 2.730 178.801 176.117 -0.076 0.000 1.078 522 I CA 1.907 63.153 61.300 -0.089 0.000 1.343 522 I CB -0.610 37.387 38.000 -0.006 0.000 1.046 522 I HN 0.352 nan 8.210 nan 0.000 0.405 523 E N 0.907 121.073 120.200 -0.057 0.000 2.114 523 E HA -0.333 4.016 4.350 -0.002 0.000 0.199 523 E C 2.015 178.609 176.600 -0.009 0.000 1.008 523 E CA 1.428 57.811 56.400 -0.028 0.000 0.810 523 E CB -0.365 29.325 29.700 -0.017 0.000 0.739 523 E HN 0.511 nan 8.360 nan 0.000 0.456 524 Q N 0.776 120.574 119.800 -0.002 0.000 1.993 524 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 524 Q C 2.668 178.622 176.000 -0.076 0.000 0.984 524 Q CA 1.360 57.162 55.803 -0.003 0.000 0.837 524 Q CB -0.460 28.314 28.738 0.059 0.000 0.902 524 Q HN 0.437 nan 8.270 nan 0.000 0.423 525 L N 0.242 121.357 121.223 -0.180 0.000 2.129 525 L HA -0.219 4.119 4.340 -0.002 0.000 0.212 525 L C 2.360 179.118 176.870 -0.188 0.000 1.087 525 L CA 0.917 55.558 54.840 -0.332 0.000 0.757 525 L CB -0.428 41.140 42.059 -0.818 0.000 0.896 525 L HN 0.171 nan 8.230 nan 0.000 0.434 526 I N -0.785 119.752 120.570 -0.055 0.000 2.617 526 I HA -0.216 3.953 4.170 -0.002 0.000 0.256 526 I C 2.411 178.580 176.117 0.088 0.000 1.167 526 I CA 0.995 62.366 61.300 0.119 0.000 1.469 526 I CB -0.057 38.053 38.000 0.185 0.000 1.098 526 I HN 0.087 nan 8.210 nan 0.000 0.436 527 K N 0.756 121.178 120.400 0.037 0.000 2.155 527 K HA -0.017 4.301 4.320 -0.002 0.000 0.203 527 K C 0.577 177.191 176.600 0.024 0.000 1.052 527 K CA 0.664 56.971 56.287 0.034 0.000 0.948 527 K CB 0.164 32.675 32.500 0.017 0.000 0.728 527 K HN 0.081 nan 8.250 nan 0.000 0.448 528 K N 0.735 121.137 120.400 0.004 0.000 2.286 528 K HA -0.050 4.268 4.320 -0.002 0.000 0.256 528 K C 0.626 177.242 176.600 0.026 0.000 0.999 528 K CA 0.377 56.663 56.287 -0.000 0.000 0.908 528 K CB 0.610 33.092 32.500 -0.029 0.000 0.981 528 K HN 0.138 nan 8.250 nan 0.000 0.500 529 E N 0.784 120.998 120.200 0.024 0.000 2.127 529 E HA -0.029 4.320 4.350 -0.002 0.000 0.191 529 E C -0.431 176.194 176.600 0.041 0.000 0.964 529 E CA 0.845 57.265 56.400 0.034 0.000 0.832 529 E CB 0.500 30.216 29.700 0.027 0.000 0.790 529 E HN 0.389 nan 8.360 nan 0.000 0.465 530 K N 0.277 120.698 120.400 0.034 0.000 2.561 530 K HA 0.442 4.761 4.320 -0.002 0.000 0.254 530 K C -1.355 175.268 176.600 0.038 0.000 0.942 530 K CA -0.496 55.819 56.287 0.046 0.000 0.818 530 K CB 2.770 35.298 32.500 0.047 0.000 1.306 530 K HN -0.212 nan 8.250 nan 0.000 0.435 531 V N 2.778 122.723 119.914 0.052 0.000 2.577 531 V HA 0.349 4.467 4.120 -0.002 0.000 0.303 531 V C -1.411 174.746 176.094 0.105 0.000 1.042 531 V CA -0.880 61.442 62.300 0.038 0.000 0.872 531 V CB 1.387 33.193 31.823 -0.029 0.000 0.998 531 V HN 0.761 nan 8.190 nan 0.000 0.423 532 Y N 5.450 125.739 120.300 -0.018 0.000 2.446 532 Y HA 0.841 5.390 4.550 -0.002 0.000 0.338 532 Y C -1.085 174.804 175.900 -0.019 0.000 1.055 532 Y CA -1.152 56.943 58.100 -0.007 0.000 1.101 532 Y CB 1.840 40.297 38.460 -0.005 0.000 1.221 532 Y HN 0.582 nan 8.280 nan 0.000 0.460 533 L N 4.945 125.722 121.223 -0.744 0.000 2.464 533 L HA 0.918 5.257 4.340 -0.002 0.000 0.266 533 L C -1.579 174.928 176.870 -0.605 0.000 0.965 533 L CA -0.454 54.112 54.840 -0.457 0.000 0.833 533 L CB 1.558 43.474 42.059 -0.239 0.000 1.296 533 L HN 0.798 nan 8.230 nan 0.000 0.405 534 A N 3.428 126.071 122.820 -0.295 0.000 2.569 534 A HA 0.842 5.161 4.320 -0.002 0.000 0.290 534 A C -2.293 175.314 177.584 0.037 0.000 1.136 534 A CA -0.541 51.420 52.037 -0.127 0.000 0.710 534 A CB 1.193 20.186 19.000 -0.012 0.000 1.303 534 A HN 0.849 nan 8.150 nan 0.000 0.413 535 W N 0.694 121.944 121.300 -0.084 0.000 2.864 535 W HA 0.645 5.304 4.660 -0.002 0.000 0.343 535 W C -1.163 175.342 176.519 -0.025 0.000 1.109 535 W CA -0.444 56.868 57.345 -0.054 0.000 1.192 535 W CB 1.894 31.323 29.460 -0.051 0.000 1.426 535 W HN 1.123 nan 8.180 nan 0.000 0.529 536 V N 2.226 121.375 119.914 -1.275 0.000 3.114 536 V HA 0.744 4.863 4.120 -0.002 0.000 0.308 536 V C -2.896 172.098 176.094 -1.834 0.000 1.168 536 V CA -2.921 58.625 62.300 -1.256 0.000 1.015 536 V CB 1.578 33.097 31.823 -0.506 0.000 1.050 536 V HN 0.495 nan 8.190 nan 0.000 0.433 537 P HA 0.515 nan 4.420 nan 0.000 0.272 537 P C -0.604 176.446 177.300 -0.417 0.000 1.230 537 P CA 0.193 62.903 63.100 -0.651 0.000 0.788 537 P CB 0.711 32.282 31.700 -0.216 0.000 0.949 538 A N 0.797 123.443 122.820 -0.290 0.000 2.294 538 A HA 0.485 4.804 4.320 -0.002 0.000 0.330 538 A C -0.142 177.264 177.584 -0.296 0.000 1.133 538 A CA -0.380 51.436 52.037 -0.369 0.000 0.836 538 A CB -0.462 18.214 19.000 -0.539 0.000 1.190 538 A HN 0.850 nan 8.150 nan 0.000 0.492 539 H N -1.340 117.715 119.070 -0.024 0.000 3.179 539 H HA -0.116 4.439 4.556 -0.002 0.000 0.250 539 H C -0.498 174.821 175.328 -0.016 0.000 1.142 539 H CA 1.114 57.154 56.048 -0.012 0.000 1.165 539 H CB -1.071 28.692 29.762 0.001 0.000 1.253 539 H HN 0.406 nan 8.280 nan 0.000 0.325 540 K N 1.159 121.575 120.400 0.027 0.000 2.389 540 K HA 0.292 4.611 4.320 -0.002 0.000 0.261 540 K C 0.714 177.310 176.600 -0.008 0.000 1.014 540 K CA -0.007 56.284 56.287 0.006 0.000 0.920 540 K CB 1.371 33.853 32.500 -0.030 0.000 1.149 540 K HN 0.379 nan 8.250 nan 0.000 0.444 541 G N 3.805 112.610 108.800 0.007 0.000 2.451 541 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.287 541 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.287 541 G C -0.000 174.890 174.900 -0.017 0.000 0.617 541 G CA 0.030 45.128 45.100 -0.003 0.000 2.108 541 G HN 0.498 nan 8.290 nan 0.000 0.531 542 I N 1.258 121.813 120.570 -0.025 0.000 2.331 542 I HA 0.319 4.487 4.170 -0.002 0.000 0.292 542 I C 1.260 177.358 176.117 -0.031 0.000 0.998 542 I CA -0.231 61.057 61.300 -0.021 0.000 1.267 542 I CB 1.681 39.665 38.000 -0.026 0.000 1.386 542 I HN 0.305 nan 8.210 nan 0.000 0.476 543 G N 4.389 113.161 108.800 -0.047 0.000 2.097 543 G HA2 0.298 4.257 3.960 -0.002 0.000 0.256 543 G HA3 0.298 4.257 3.960 -0.002 0.000 0.256 543 G C 1.006 175.722 174.900 -0.306 0.000 1.082 543 G CA 0.565 45.585 45.100 -0.133 0.000 0.956 543 G HN 1.209 nan 8.290 nan 0.000 0.420 544 G N 2.471 111.022 108.800 -0.415 0.000 2.527 544 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.218 544 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.218 544 G C 1.480 176.288 174.900 -0.153 0.000 1.177 544 G CA 0.841 45.546 45.100 -0.660 0.000 0.695 544 G HN 0.789 nan 8.290 nan 0.000 0.517 545 N N 1.616 120.321 118.700 0.007 0.000 2.058 545 N HA -0.125 4.613 4.740 -0.002 0.000 0.191 545 N C 2.063 177.575 175.510 0.004 0.000 1.037 545 N CA 2.044 55.123 53.050 0.048 0.000 0.848 545 N CB -0.125 38.366 38.487 0.007 0.000 1.021 545 N HN 0.723 nan 8.380 nan 0.000 0.422 546 E N 0.052 120.242 120.200 -0.017 0.000 2.401 546 E HA -0.156 4.192 4.350 -0.002 0.000 0.199 546 E C 1.675 178.268 176.600 -0.012 0.000 1.023 546 E CA 0.847 57.244 56.400 -0.005 0.000 0.859 546 E CB -0.076 29.617 29.700 -0.012 0.000 0.780 546 E HN 0.451 nan 8.360 nan 0.000 0.523 547 Q N 0.158 119.939 119.800 -0.033 0.000 2.259 547 Q HA 0.019 4.358 4.340 -0.002 0.000 0.201 547 Q C 2.160 178.156 176.000 -0.007 0.000 0.938 547 Q CA 0.969 56.751 55.803 -0.035 0.000 0.872 547 Q CB 0.419 29.110 28.738 -0.077 0.000 0.971 547 Q HN 0.288 nan 8.270 nan 0.000 0.494 548 V N 0.103 120.029 119.914 0.019 0.000 2.719 548 V HA -0.147 3.971 4.120 -0.002 0.000 0.252 548 V C 1.655 177.771 176.094 0.038 0.000 1.065 548 V CA 1.488 63.816 62.300 0.046 0.000 1.086 548 V CB -0.422 31.462 31.823 0.102 0.000 0.700 548 V HN 0.277 nan 8.190 nan 0.000 0.467 549 D N 1.530 121.952 120.400 0.036 0.000 2.178 549 D HA -0.156 4.482 4.640 -0.002 0.000 0.202 549 D C 2.089 178.415 176.300 0.043 0.000 0.974 549 D CA 1.567 55.596 54.000 0.049 0.000 0.841 549 D CB 0.228 41.065 40.800 0.061 0.000 0.953 549 D HN 0.675 nan 8.370 nan 0.000 0.478 550 K N -0.218 120.197 120.400 0.024 0.000 2.116 550 K HA -0.030 4.288 4.320 -0.002 0.000 0.203 550 K C 2.149 178.753 176.600 0.006 0.000 1.052 550 K CA 0.355 56.650 56.287 0.013 0.000 0.952 550 K CB -0.559 31.942 32.500 0.002 0.000 0.729 550 K HN -0.026 nan 8.250 nan 0.000 0.446 551 L N 1.599 122.824 121.223 0.002 0.000 1.994 551 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 551 L C 2.467 179.336 176.870 -0.001 0.000 1.071 551 L CA 1.584 56.420 54.840 -0.007 0.000 0.745 551 L CB -0.491 41.559 42.059 -0.015 0.000 0.892 551 L HN 0.302 nan 8.230 nan 0.000 0.431 552 V N -5.018 114.903 119.914 0.011 0.000 2.719 552 V HA -0.093 4.026 4.120 -0.002 0.000 0.252 552 V C 2.309 178.417 176.094 0.023 0.000 1.065 552 V CA 1.603 63.914 62.300 0.017 0.000 1.086 552 V CB -0.192 31.649 31.823 0.029 0.000 0.700 552 V HN 0.343 nan 8.190 nan 0.000 0.467 553 S N 0.962 116.679 115.700 0.027 0.000 2.356 553 S HA 0.162 4.630 4.470 -0.002 0.000 0.223 553 S C 1.424 176.031 174.600 0.013 0.000 1.032 553 S CA 0.934 59.150 58.200 0.027 0.000 1.005 553 S CB -0.717 62.500 63.200 0.029 0.000 0.867 553 S HN 1.072 nan 8.310 nan 0.000 0.449 554 A N 0.458 123.283 122.820 0.007 0.000 2.561 554 A HA 0.416 4.734 4.320 -0.002 0.000 0.251 554 A C 1.444 179.029 177.584 0.001 0.000 1.062 554 A CA 0.679 52.717 52.037 0.001 0.000 0.761 554 A CB -0.946 18.052 19.000 -0.003 0.000 0.986 554 A HN 1.158 nan 8.150 nan 0.000 0.510 555 G N 1.506 110.306 108.800 0.000 0.000 2.176 555 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.253 555 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.253 555 G C 0.451 175.354 174.900 0.004 0.000 0.979 555 G CA 0.503 45.604 45.100 0.001 0.000 0.641 555 G HN 0.864 nan 8.290 nan 0.000 0.530 556 I N -0.588 119.986 120.570 0.006 0.000 4.398 556 I HA 0.345 4.513 4.170 -0.002 0.000 0.310 556 I C 1.171 177.293 176.117 0.008 0.000 1.232 556 I CA 1.536 62.842 61.300 0.010 0.000 1.312 556 I CB -0.337 37.673 38.000 0.016 0.000 1.347 556 I HN 0.616 nan 8.210 nan 0.000 0.454 557 R N 0.000 120.504 120.500 0.006 0.000 2.786 557 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 557 R CA 0.000 56.100 56.100 0.000 0.000 0.921 557 R CB 0.000 30.301 30.300 0.002 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535