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 1t8y_1_B DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELXXXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.832 176.870 -0.064 0.000 1.165 8 L CA 0.000 54.843 54.840 0.004 0.000 0.813 8 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 9 T N 1.517 115.980 114.554 -0.152 0.000 2.936 9 T HA 0.715 5.064 4.350 -0.000 0.000 0.282 9 T C -2.282 172.198 174.700 -0.367 0.000 1.003 9 T CA -1.642 60.192 62.100 -0.444 0.000 1.005 9 T CB 1.838 70.499 68.868 -0.345 0.000 1.097 9 T HN 0.464 nan 8.240 nan 0.000 0.532 10 P HA -0.163 nan 4.420 nan 0.000 0.206 10 P C 1.794 179.009 177.300 -0.141 0.000 1.142 10 P CA 2.269 65.218 63.100 -0.251 0.000 0.946 10 P CB -0.504 31.058 31.700 -0.230 0.000 0.777 11 A N -0.692 122.058 122.820 -0.117 0.000 1.915 11 A HA -0.363 3.957 4.320 -0.000 0.000 0.220 11 A C 2.251 179.806 177.584 -0.048 0.000 1.198 11 A CA 2.425 54.425 52.037 -0.062 0.000 0.647 11 A CB -1.631 17.343 19.000 -0.044 0.000 0.825 11 A HN 0.305 nan 8.150 nan 0.000 0.456 12 Q N -0.960 118.803 119.800 -0.063 0.000 2.050 12 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 12 Q C 2.524 178.508 176.000 -0.027 0.000 0.980 12 Q CA 1.427 57.208 55.803 -0.037 0.000 0.840 12 Q CB -0.446 28.268 28.738 -0.040 0.000 0.898 12 Q HN 0.704 nan 8.270 nan 0.000 0.424 13 A N 1.192 123.984 122.820 -0.048 0.000 1.892 13 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 13 A C 2.133 179.719 177.584 0.002 0.000 1.188 13 A CA 1.364 53.386 52.037 -0.024 0.000 0.631 13 A CB -0.857 18.120 19.000 -0.038 0.000 0.822 13 A HN 0.297 nan 8.150 nan 0.000 0.447 14 L N -0.544 120.676 121.223 -0.005 0.000 2.042 14 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 14 L C 2.204 179.091 176.870 0.029 0.000 1.076 14 L CA 1.607 56.456 54.840 0.014 0.000 0.749 14 L CB -0.705 41.356 42.059 0.002 0.000 0.893 14 L HN 0.356 nan 8.230 nan 0.000 0.432 15 D N -0.027 120.385 120.400 0.021 0.000 2.117 15 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 15 D C 2.106 178.432 176.300 0.044 0.000 0.987 15 D CA 1.207 55.226 54.000 0.032 0.000 0.829 15 D CB -0.053 40.760 40.800 0.021 0.000 0.961 15 D HN 0.248 nan 8.370 nan 0.000 0.460 16 K N 0.489 120.912 120.400 0.038 0.000 2.148 16 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 16 K C 2.259 178.902 176.600 0.072 0.000 1.050 16 K CA 0.413 56.730 56.287 0.049 0.000 0.942 16 K CB 0.010 32.532 32.500 0.037 0.000 0.724 16 K HN 0.075 nan 8.250 nan 0.000 0.446 17 L N 0.793 122.060 121.223 0.072 0.000 2.005 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 17 L C 2.164 179.116 176.870 0.137 0.000 1.072 17 L CA 1.283 56.181 54.840 0.097 0.000 0.744 17 L CB -0.571 41.532 42.059 0.072 0.000 0.895 17 L HN 0.263 nan 8.230 nan 0.000 0.433 18 D N 0.214 120.683 120.400 0.114 0.000 2.127 18 D HA -0.263 4.376 4.640 -0.000 0.000 0.190 18 D C 2.065 178.461 176.300 0.160 0.000 1.000 18 D CA 1.882 55.968 54.000 0.142 0.000 0.839 18 D CB -0.024 40.834 40.800 0.096 0.000 0.955 18 D HN 0.358 nan 8.370 nan 0.000 0.446 19 A N 1.177 124.063 122.820 0.111 0.000 1.842 19 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 19 A C 2.560 180.208 177.584 0.106 0.000 1.206 19 A CA 1.479 53.570 52.037 0.091 0.000 0.630 19 A CB -1.180 17.860 19.000 0.066 0.000 0.839 19 A HN 0.262 nan 8.150 nan 0.000 0.447 20 L N -2.128 119.165 121.223 0.117 0.000 2.051 20 L HA -0.277 4.063 4.340 -0.000 0.000 0.214 20 L C 2.610 179.579 176.870 0.165 0.000 1.076 20 L CA 2.198 57.113 54.840 0.125 0.000 0.758 20 L CB -0.580 41.557 42.059 0.131 0.000 0.890 20 L HN 0.656 nan 8.230 nan 0.000 0.433 21 Y N 0.964 121.308 120.300 0.073 0.000 2.070 21 Y HA -0.269 4.281 4.550 -0.000 0.000 0.279 21 Y C 2.659 178.590 175.900 0.052 0.000 1.134 21 Y CA 1.738 59.883 58.100 0.074 0.000 1.113 21 Y CB -0.321 38.196 38.460 0.095 0.000 0.981 21 Y HN 0.150 nan 8.280 nan 0.000 0.487 22 E N 0.433 120.643 120.200 0.016 0.000 2.086 22 E HA -0.356 3.994 4.350 -0.000 0.000 0.200 22 E C 2.166 178.708 176.600 -0.096 0.000 1.012 22 E CA 1.838 58.185 56.400 -0.087 0.000 0.812 22 E CB -0.763 28.950 29.700 0.021 0.000 0.743 22 E HN 0.672 nan 8.360 nan 0.000 0.453 23 Q N 0.366 120.153 119.800 -0.021 0.000 2.045 23 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 23 Q C 2.366 178.360 176.000 -0.009 0.000 0.991 23 Q CA 2.070 57.872 55.803 -0.002 0.000 0.851 23 Q CB 0.007 28.762 28.738 0.029 0.000 0.911 23 Q HN 0.146 nan 8.270 nan 0.000 0.418 24 S N -0.294 115.391 115.700 -0.024 0.000 2.355 24 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 24 S C 1.874 176.436 174.600 -0.063 0.000 1.031 24 S CA 1.123 59.328 58.200 0.007 0.000 0.993 24 S CB -0.431 62.774 63.200 0.009 0.000 0.859 24 S HN 0.460 nan 8.310 nan 0.000 0.453 25 V N 1.919 121.681 119.914 -0.254 0.000 2.287 25 V HA -0.139 3.980 4.120 -0.000 0.000 0.248 25 V C 2.029 178.035 176.094 -0.146 0.000 1.053 25 V CA 1.923 64.059 62.300 -0.274 0.000 1.027 25 V CB -0.629 30.916 31.823 -0.463 0.000 0.646 25 V HN 0.358 nan 8.190 nan 0.000 0.447 26 V N 0.889 120.738 119.914 -0.110 0.000 2.287 26 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 26 V C 2.997 179.090 176.094 -0.002 0.000 1.053 26 V CA 2.335 64.605 62.300 -0.051 0.000 1.027 26 V CB -1.440 30.364 31.823 -0.033 0.000 0.646 26 V HN 0.712 nan 8.190 nan 0.000 0.447 27 A N -0.794 122.055 122.820 0.049 0.000 1.940 27 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 27 A C 2.282 180.004 177.584 0.230 0.000 1.176 27 A CA 2.003 54.135 52.037 0.158 0.000 0.631 27 A CB -0.482 18.645 19.000 0.212 0.000 0.814 27 A HN 0.492 nan 8.150 nan 0.000 0.446 28 L N -1.291 119.964 121.223 0.053 0.000 2.072 28 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 28 L C 2.811 179.548 176.870 -0.222 0.000 1.079 28 L CA 1.172 55.818 54.840 -0.324 0.000 0.752 28 L CB -0.327 41.438 42.059 -0.490 0.000 0.906 28 L HN 0.381 nan 8.230 nan 0.000 0.436 29 R N -0.211 120.206 120.500 -0.138 0.000 2.083 29 R HA -0.239 4.101 4.340 -0.000 0.000 0.237 29 R C 2.030 178.283 176.300 -0.078 0.000 1.137 29 R CA 2.010 58.039 56.100 -0.118 0.000 0.951 29 R CB -0.423 29.828 30.300 -0.082 0.000 0.851 29 R HN 0.388 nan 8.270 nan 0.000 0.434 30 N N 0.315 119.003 118.700 -0.019 0.000 2.043 30 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 30 N C 1.631 177.171 175.510 0.051 0.000 1.037 30 N CA 1.807 54.870 53.050 0.022 0.000 0.851 30 N CB -0.204 38.316 38.487 0.054 0.000 1.027 30 N HN 0.251 nan 8.380 nan 0.000 0.422 31 A N 0.514 123.400 122.820 0.110 0.000 1.917 31 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 31 A C 2.299 179.943 177.584 0.099 0.000 1.182 31 A CA 1.395 53.567 52.037 0.226 0.000 0.633 31 A CB -0.885 18.402 19.000 0.478 0.000 0.819 31 A HN 0.418 nan 8.150 nan 0.000 0.448 32 I N -0.565 119.887 120.570 -0.197 0.000 2.226 32 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 32 I C 2.703 178.735 176.117 -0.141 0.000 1.100 32 I CA 1.061 62.105 61.300 -0.428 0.000 1.374 32 I CB -0.684 37.004 38.000 -0.519 0.000 1.057 32 I HN 0.410 nan 8.210 nan 0.000 0.413 33 G N 0.982 109.737 108.800 -0.076 0.000 2.433 33 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 33 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 33 G C 1.335 176.244 174.900 0.016 0.000 1.186 33 G CA 0.881 45.961 45.100 -0.032 0.000 0.779 33 G HN 0.308 nan 8.290 nan 0.000 0.543 34 N N -0.464 118.268 118.700 0.053 0.000 2.192 34 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 34 N C 1.667 177.245 175.510 0.115 0.000 1.013 34 N CA 1.244 54.340 53.050 0.078 0.000 0.863 34 N CB -0.404 38.147 38.487 0.107 0.000 0.990 34 N HN 0.552 nan 8.380 nan 0.000 0.430 35 Y N 0.839 121.165 120.300 0.043 0.000 2.206 35 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 35 Y C 1.975 177.880 175.900 0.007 0.000 1.123 35 Y CA 1.031 59.175 58.100 0.073 0.000 1.142 35 Y CB -0.245 38.332 38.460 0.195 0.000 1.006 35 Y HN -0.042 nan 8.280 nan 0.000 0.518 36 I N 0.127 120.713 120.570 0.028 0.000 2.208 36 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 36 I C 2.484 178.530 176.117 -0.118 0.000 1.097 36 I CA 2.080 63.334 61.300 -0.076 0.000 1.363 36 I CB -0.817 37.165 38.000 -0.028 0.000 1.051 36 I HN 0.429 nan 8.210 nan 0.000 0.413 37 T N -2.050 112.460 114.554 -0.074 0.000 2.770 37 T HA -0.091 4.259 4.350 -0.000 0.000 0.258 37 T C 1.840 176.489 174.700 -0.085 0.000 1.039 37 T CA 1.371 63.431 62.100 -0.067 0.000 1.143 37 T CB -0.449 68.396 68.868 -0.037 0.000 0.866 37 T HN 0.422 nan 8.240 nan 0.000 0.428 38 S N -0.180 115.470 115.700 -0.083 0.000 2.506 38 S HA 0.514 4.984 4.470 -0.000 0.000 0.219 38 S C 1.810 176.327 174.600 -0.138 0.000 1.031 38 S CA 0.446 58.594 58.200 -0.086 0.000 0.911 38 S CB 0.051 63.225 63.200 -0.044 0.000 0.812 38 S HN 1.442 nan 8.310 nan 0.000 0.497 39 G N 1.433 110.097 108.800 -0.226 0.000 2.131 39 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 39 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 39 G C -0.270 174.572 174.900 -0.096 0.000 0.990 39 G CA 0.123 45.005 45.100 -0.363 0.000 0.671 39 G HN 0.730 nan 8.290 nan 0.000 0.521 40 E N -0.010 120.204 120.200 0.024 0.000 2.354 40 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 40 E C -0.112 176.613 176.600 0.208 0.000 1.036 40 E CA -0.648 55.804 56.400 0.086 0.000 0.876 40 E CB 0.409 30.150 29.700 0.067 0.000 1.009 40 E HN 0.120 nan 8.360 nan 0.000 0.416 41 L N 5.032 126.303 121.223 0.080 0.000 2.334 41 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 41 L C -2.120 174.756 176.870 0.009 0.000 1.018 41 L CA -2.016 52.822 54.840 -0.002 0.000 0.811 41 L CB 0.901 42.845 42.059 -0.193 0.000 1.271 41 L HN 0.583 nan 8.230 nan 0.000 0.443 42 P HA 0.196 nan 4.420 nan 0.000 0.277 42 P C -1.404 175.871 177.300 -0.042 0.000 1.240 42 P CA -0.570 62.553 63.100 0.039 0.000 0.798 42 P CB 0.375 32.163 31.700 0.146 0.000 0.979 43 D N 2.350 122.719 120.400 -0.052 0.000 2.317 43 D HA -0.017 4.623 4.640 -0.000 0.000 0.252 43 D C 0.568 176.815 176.300 -0.089 0.000 1.174 43 D CA -0.272 53.690 54.000 -0.063 0.000 0.866 43 D CB 0.913 41.682 40.800 -0.050 0.000 1.127 43 D HN 0.209 nan 8.370 nan 0.000 0.467 44 E N 2.827 122.983 120.200 -0.073 0.000 2.253 44 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 44 E C 1.315 177.867 176.600 -0.080 0.000 1.014 44 E CA 1.080 57.437 56.400 -0.072 0.000 0.823 44 E CB -0.235 29.438 29.700 -0.044 0.000 0.736 44 E HN 0.661 nan 8.360 nan 0.000 0.478 45 N N 0.455 119.112 118.700 -0.072 0.000 2.106 45 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 45 N C 1.656 177.113 175.510 -0.088 0.000 1.029 45 N CA 1.740 54.750 53.050 -0.067 0.000 0.848 45 N CB -0.194 38.262 38.487 -0.051 0.000 1.007 45 N HN 0.138 nan 8.380 nan 0.000 0.423 46 A N 0.504 123.258 122.820 -0.111 0.000 1.972 46 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 46 A C 2.170 179.629 177.584 -0.207 0.000 1.169 46 A CA 1.029 52.983 52.037 -0.138 0.000 0.635 46 A CB -0.396 18.519 19.000 -0.141 0.000 0.810 46 A HN 0.323 nan 8.150 nan 0.000 0.446 47 R N -0.309 120.036 120.500 -0.258 0.000 2.062 47 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 47 R C 1.952 178.155 176.300 -0.163 0.000 1.136 47 R CA 1.298 57.209 56.100 -0.316 0.000 0.948 47 R CB -0.295 29.835 30.300 -0.283 0.000 0.845 47 R HN 0.240 nan 8.270 nan 0.000 0.430 48 K N 0.830 121.165 120.400 -0.109 0.000 2.160 48 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 48 K C 1.978 178.539 176.600 -0.064 0.000 1.047 48 K CA 1.300 57.545 56.287 -0.070 0.000 0.930 48 K CB -0.158 32.309 32.500 -0.055 0.000 0.720 48 K HN 0.109 nan 8.250 nan 0.000 0.450 49 Q N -0.018 119.736 119.800 -0.075 0.000 2.436 49 Q HA -0.015 4.325 4.340 -0.000 0.000 0.209 49 Q C 0.275 176.245 176.000 -0.049 0.000 0.965 49 Q CA 1.018 56.787 55.803 -0.057 0.000 0.910 49 Q CB 0.169 28.871 28.738 -0.059 0.000 0.980 49 Q HN 0.455 nan 8.270 nan 0.000 0.491 50 G N -0.259 108.501 108.800 -0.066 0.000 2.309 50 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.183 50 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.183 50 G C 0.225 175.096 174.900 -0.050 0.000 1.063 50 G CA 0.209 45.288 45.100 -0.034 0.000 0.768 50 G HN 0.342 nan 8.290 nan 0.000 0.490 51 L N -0.879 120.246 121.223 -0.162 0.000 2.023 51 L HA 0.250 4.590 4.340 -0.000 0.000 0.205 51 L C 2.347 179.203 176.870 -0.023 0.000 1.073 51 L CA 1.706 56.403 54.840 -0.238 0.000 0.745 51 L CB -0.082 41.597 42.059 -0.633 0.000 0.900 51 L HN 0.457 nan 8.230 nan 0.000 0.435 52 F N -1.485 118.477 119.950 0.019 0.000 2.695 52 F HA 0.120 4.647 4.527 -0.000 0.000 0.303 52 F C 0.966 176.755 175.800 -0.018 0.000 1.091 52 F CA -0.922 57.081 58.000 0.004 0.000 1.300 52 F CB 0.451 39.477 39.000 0.043 0.000 1.071 52 F HN -0.212 nan 8.300 nan 0.000 0.578 53 V N 1.044 121.067 119.914 0.181 0.000 2.872 53 V HA -0.152 3.968 4.120 -0.000 0.000 0.307 53 V C 0.042 176.246 176.094 0.183 0.000 1.072 53 V CA -0.172 62.234 62.300 0.175 0.000 1.148 53 V CB 0.111 32.018 31.823 0.141 0.000 0.954 53 V HN 0.057 nan 8.190 nan 0.000 0.490 54 Y N 4.680 125.109 120.300 0.216 0.000 2.300 54 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 54 Y C -1.691 174.319 175.900 0.183 0.000 1.270 54 Y CA -1.885 56.358 58.100 0.238 0.000 1.352 54 Y CB 0.202 38.786 38.460 0.207 0.000 1.286 54 Y HN 0.482 nan 8.280 nan 0.000 0.536 55 P HA 0.074 nan 4.420 nan 0.000 0.273 55 P C -1.005 176.402 177.300 0.178 0.000 1.250 55 P CA -0.358 62.874 63.100 0.219 0.000 0.793 55 P CB 0.778 32.594 31.700 0.192 0.000 1.011 56 S N 0.990 116.763 115.700 0.122 0.000 2.659 56 S HA 0.503 4.973 4.470 -0.000 0.000 0.312 56 S C -1.234 173.403 174.600 0.063 0.000 1.114 56 S CA -0.634 57.619 58.200 0.090 0.000 1.063 56 S CB -0.251 63.000 63.200 0.085 0.000 0.996 56 S HN 0.282 nan 8.310 nan 0.000 0.478 57 L N 5.721 126.973 121.223 0.048 0.000 2.264 57 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 57 L C -0.465 176.419 176.870 0.022 0.000 1.044 57 L CA 0.574 55.440 54.840 0.043 0.000 0.807 57 L CB 1.190 43.289 42.059 0.066 0.000 1.192 57 L HN 0.663 nan 8.230 nan 0.000 0.425 58 T N 4.449 119.021 114.554 0.031 0.000 2.861 58 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 58 T C -0.950 173.792 174.700 0.070 0.000 1.003 58 T CA -0.482 61.646 62.100 0.047 0.000 0.977 58 T CB 1.753 70.654 68.868 0.055 0.000 0.996 58 T HN 0.339 nan 8.240 nan 0.000 0.448 59 V N 2.883 122.875 119.914 0.131 0.000 2.588 59 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 59 V C -0.157 176.122 176.094 0.308 0.000 1.042 59 V CA -0.685 61.739 62.300 0.206 0.000 0.877 59 V CB 2.242 34.196 31.823 0.219 0.000 0.996 59 V HN 1.020 nan 8.190 nan 0.000 0.425 60 T N 3.294 118.020 114.554 0.287 0.000 2.887 60 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 60 T C -1.636 173.191 174.700 0.212 0.000 1.021 60 T CA -0.425 61.831 62.100 0.260 0.000 1.000 60 T CB 1.894 70.903 68.868 0.235 0.000 1.034 60 T HN 0.677 nan 8.240 nan 0.000 0.467 61 W N 3.802 124.996 121.300 -0.176 0.000 2.900 61 W HA 0.363 5.023 4.660 -0.000 0.000 0.336 61 W C 0.416 176.842 176.519 -0.156 0.000 1.064 61 W CA -1.453 55.700 57.345 -0.321 0.000 1.237 61 W CB 1.238 30.115 29.460 -0.972 0.000 1.391 61 W HN 0.783 nan 8.180 nan 0.000 0.468 62 D N 2.622 122.778 120.400 -0.406 0.000 2.348 62 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 62 D C 1.447 177.296 176.300 -0.751 0.000 0.970 62 D CA 1.014 54.753 54.000 -0.434 0.000 0.889 62 D CB -0.206 40.420 40.800 -0.290 0.000 0.912 62 D HN 0.911 nan 8.370 nan 0.000 0.524 63 G N 0.695 108.477 108.800 -1.696 0.000 2.149 63 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.235 63 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.235 63 G C 0.096 174.288 174.900 -1.181 0.000 1.018 63 G CA 0.381 44.291 45.100 -1.982 0.000 0.728 63 G HN 0.934 nan 8.290 nan 0.000 0.508 64 S N -0.885 114.290 115.700 -0.874 0.000 2.571 64 S HA 0.720 5.190 4.470 -0.000 0.000 0.238 64 S C -0.576 174.021 174.600 -0.005 0.000 1.153 64 S CA 0.168 58.204 58.200 -0.273 0.000 1.141 64 S CB 2.124 65.198 63.200 -0.209 0.000 1.133 64 S HN 0.701 nan 8.310 nan 0.000 0.464 65 T N 2.349 117.021 114.554 0.198 0.000 2.893 65 T HA 0.471 4.820 4.350 -0.000 0.000 0.293 65 T C 1.540 176.307 174.700 0.112 0.000 1.027 65 T CA -0.362 61.863 62.100 0.208 0.000 0.988 65 T CB 1.877 70.937 68.868 0.320 0.000 1.043 65 T HN 0.707 nan 8.240 nan 0.000 0.461 66 T N 0.206 114.789 114.554 0.049 0.000 2.652 66 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 66 T C 0.899 175.606 174.700 0.013 0.000 1.039 66 T CA 1.108 63.222 62.100 0.023 0.000 1.153 66 T CB -0.265 68.606 68.868 0.005 0.000 0.863 66 T HN 0.692 nan 8.240 nan 0.000 0.428 67 N N 1.454 120.145 118.700 -0.016 0.000 2.813 67 N HA 0.329 5.069 4.740 -0.000 0.000 0.282 67 N C -3.480 171.973 175.510 -0.096 0.000 1.748 67 N CA -1.638 51.389 53.050 -0.039 0.000 0.860 67 N CB 0.651 39.111 38.487 -0.046 0.000 1.204 67 N HN 0.202 nan 8.380 nan 0.000 0.490 68 P HA 0.213 nan 4.420 nan 0.000 0.263 68 P C -2.422 174.787 177.300 -0.150 0.000 1.195 68 P CA -0.463 62.526 63.100 -0.186 0.000 0.762 68 P CB 0.059 31.798 31.700 0.065 0.000 0.799 69 P HA 0.031 nan 4.420 nan 0.000 0.262 69 P C 0.438 177.708 177.300 -0.050 0.000 1.199 69 P CA 0.352 63.374 63.100 -0.131 0.000 0.763 69 P CB 0.417 32.025 31.700 -0.154 0.000 0.790 70 K N 1.381 121.755 120.400 -0.043 0.000 2.402 70 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 70 K C 1.014 177.588 176.600 -0.043 0.000 1.056 70 K CA 0.422 56.696 56.287 -0.021 0.000 1.069 70 K CB 0.349 32.848 32.500 -0.000 0.000 0.888 70 K HN 0.289 nan 8.250 nan 0.000 0.546 71 T N 0.280 114.795 114.554 -0.065 0.000 3.023 71 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 71 T C 0.880 175.515 174.700 -0.109 0.000 1.050 71 T CA -0.103 61.954 62.100 -0.072 0.000 1.088 71 T CB 0.536 69.366 68.868 -0.063 0.000 0.946 71 T HN 0.112 nan 8.240 nan 0.000 0.480 72 R N 1.120 121.527 120.500 -0.156 0.000 2.698 72 R HA 0.249 4.589 4.340 -0.000 0.000 0.266 72 R C 1.296 177.440 176.300 -0.260 0.000 1.026 72 R CA 0.337 56.275 56.100 -0.270 0.000 1.102 72 R CB 0.290 30.377 30.300 -0.354 0.000 0.978 72 R HN 0.211 nan 8.270 nan 0.000 0.436 73 A N 4.852 127.484 122.820 -0.313 0.000 1.970 73 A HA 0.072 4.391 4.320 -0.000 0.000 0.216 73 A C 0.190 177.739 177.584 -0.058 0.000 1.170 73 A CA 0.727 52.693 52.037 -0.120 0.000 0.645 73 A CB -0.178 18.861 19.000 0.065 0.000 0.816 73 A HN 0.655 nan 8.150 nan 0.000 0.447 74 F N -4.739 115.168 119.950 -0.072 0.000 2.706 74 F HA 0.664 5.191 4.527 -0.000 0.000 0.328 74 F C 0.807 176.519 175.800 -0.146 0.000 1.123 74 F CA -1.319 56.619 58.000 -0.104 0.000 0.978 74 F CB 0.503 39.438 39.000 -0.108 0.000 1.404 74 F HN 0.435 nan 8.300 nan 0.000 0.497 75 G N 1.414 110.292 108.800 0.130 0.000 2.295 75 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.287 75 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.287 75 G C -0.297 174.424 174.900 -0.298 0.000 1.055 75 G CA 0.076 45.135 45.100 -0.068 0.000 0.922 75 G HN 0.776 nan 8.290 nan 0.000 0.503 76 R N -1.761 118.472 120.500 -0.444 0.000 2.930 76 R HA 0.777 5.117 4.340 -0.000 0.000 0.257 76 R C -1.129 174.576 176.300 -0.991 0.000 1.107 76 R CA -0.895 54.880 56.100 -0.542 0.000 0.999 76 R CB 1.110 31.280 30.300 -0.217 0.000 1.209 76 R HN 0.079 nan 8.270 nan 0.000 0.486 77 F N -0.595 118.835 119.950 -0.868 0.000 2.493 77 F HA 0.292 4.819 4.527 -0.000 0.000 0.329 77 F C 1.184 176.756 175.800 -0.380 0.000 1.126 77 F CA -0.451 57.037 58.000 -0.853 0.000 0.937 77 F CB 2.321 40.458 39.000 -1.439 0.000 1.146 77 F HN 0.442 nan 8.300 nan 0.000 0.442 78 T N 0.705 115.227 114.554 -0.054 0.000 2.894 78 T HA -0.021 4.329 4.350 -0.000 0.000 0.258 78 T C 0.011 174.858 174.700 0.245 0.000 1.043 78 T CA 1.383 63.530 62.100 0.078 0.000 1.141 78 T CB -0.201 68.728 68.868 0.103 0.000 0.873 78 T HN 0.720 nan 8.240 nan 0.000 0.449 79 H N -1.068 118.246 119.070 0.406 0.000 2.960 79 H HA 0.817 5.372 4.556 -0.000 0.000 0.303 79 H C -0.857 174.791 175.328 0.533 0.000 1.412 79 H CA -1.192 55.090 56.048 0.389 0.000 1.227 79 H CB 0.719 30.613 29.762 0.221 0.000 1.912 79 H HN 0.057 nan 8.280 nan 0.000 0.583 80 A N -0.279 122.848 122.820 0.513 0.000 2.295 80 A HA 0.840 5.160 4.320 -0.000 0.000 0.318 80 A C 0.525 178.292 177.584 0.304 0.000 1.134 80 A CA 0.059 52.273 52.037 0.294 0.000 0.827 80 A CB 0.208 19.124 19.000 -0.140 0.000 1.136 80 A HN 1.575 nan 8.150 nan 0.000 0.493 81 G N -0.589 108.323 108.800 0.185 0.000 2.350 81 G HA2 0.419 4.379 3.960 -0.000 0.000 0.276 81 G HA3 0.419 4.379 3.960 -0.000 0.000 0.276 81 G C -0.862 174.058 174.900 0.033 0.000 1.313 81 G CA -0.144 44.988 45.100 0.053 0.000 0.903 81 G HN 1.141 nan 8.290 nan 0.000 0.490 82 S N -0.196 115.461 115.700 -0.072 0.000 2.449 82 S HA 0.718 5.188 4.470 -0.000 0.000 0.310 82 S C -1.496 173.029 174.600 -0.125 0.000 1.096 82 S CA -0.262 57.951 58.200 0.023 0.000 1.095 82 S CB 0.950 64.195 63.200 0.075 0.000 1.007 82 S HN 0.457 nan 8.310 nan 0.000 0.474 83 Y N 1.146 121.512 120.300 0.110 0.000 2.328 83 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 83 Y C 0.721 176.606 175.900 -0.025 0.000 0.960 83 Y CA -0.576 57.552 58.100 0.047 0.000 1.134 83 Y CB 1.891 40.363 38.460 0.020 0.000 1.166 83 Y HN 0.533 nan 8.280 nan 0.000 0.464 84 T N 1.004 115.604 114.554 0.077 0.000 2.858 84 T HA 0.806 5.156 4.350 -0.000 0.000 0.285 84 T C -1.111 173.568 174.700 -0.036 0.000 1.052 84 T CA -0.386 61.722 62.100 0.013 0.000 1.009 84 T CB 1.897 70.778 68.868 0.021 0.000 1.241 84 T HN 0.693 nan 8.240 nan 0.000 0.542 85 T N 0.714 115.245 114.554 -0.038 0.000 2.983 85 T HA 0.457 4.807 4.350 -0.000 0.000 0.357 85 T C -1.038 173.642 174.700 -0.033 0.000 1.830 85 T CA -0.241 61.825 62.100 -0.057 0.000 1.080 85 T CB 0.649 69.455 68.868 -0.103 0.000 1.675 85 T HN 0.988 nan 8.240 nan 0.000 0.497 86 T N 2.542 117.059 114.554 -0.061 0.000 2.904 86 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 86 T C 0.045 174.681 174.700 -0.107 0.000 1.018 86 T CA -0.825 61.241 62.100 -0.057 0.000 1.075 86 T CB 0.509 69.290 68.868 -0.146 0.000 0.986 86 T HN 0.495 nan 8.240 nan 0.000 0.523 87 I N 1.184 121.729 120.570 -0.042 0.000 2.646 87 I HA 0.586 4.756 4.170 -0.000 0.000 0.299 87 I C 0.340 176.423 176.117 -0.057 0.000 1.036 87 I CA -0.477 60.782 61.300 -0.069 0.000 1.074 87 I CB 2.026 40.022 38.000 -0.008 0.000 1.258 87 I HN 0.870 nan 8.210 nan 0.000 0.430 88 T N 4.468 118.912 114.554 -0.184 0.000 2.883 88 T HA 0.398 4.747 4.350 -0.000 0.000 0.301 88 T C -0.541 173.929 174.700 -0.382 0.000 1.158 88 T CA -0.483 61.441 62.100 -0.293 0.000 1.007 88 T CB 0.971 69.845 68.868 0.010 0.000 1.186 88 T HN 0.613 nan 8.240 nan 0.000 0.499 89 R N 1.233 121.294 120.500 -0.730 0.000 3.092 89 R HA -0.133 4.207 4.340 -0.000 0.000 0.245 89 R C -2.349 173.942 176.300 -0.015 0.000 0.881 89 R CA 0.420 56.389 56.100 -0.218 0.000 0.614 89 R CB -2.033 28.311 30.300 0.073 0.000 1.128 89 R HN 0.574 nan 8.270 nan 0.000 0.483 90 P HA -0.113 nan 4.420 nan 0.000 0.218 90 P C 1.294 178.642 177.300 0.079 0.000 1.148 90 P CA 1.177 64.295 63.100 0.030 0.000 0.822 90 P CB 0.195 31.903 31.700 0.014 0.000 0.784 91 T N 0.107 114.696 114.554 0.057 0.000 2.701 91 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 91 T C 1.662 176.358 174.700 -0.008 0.000 1.040 91 T CA 1.088 63.211 62.100 0.039 0.000 1.147 91 T CB -1.019 67.876 68.868 0.046 0.000 0.865 91 T HN 0.015 nan 8.240 nan 0.000 0.426 92 L N 0.601 121.786 121.223 -0.064 0.000 2.043 92 L HA -0.013 4.326 4.340 -0.000 0.000 0.212 92 L C 1.469 178.128 176.870 -0.350 0.000 1.075 92 L CA 1.854 56.545 54.840 -0.248 0.000 0.752 92 L CB -0.808 41.015 42.059 -0.393 0.000 0.891 92 L HN 0.226 nan 8.230 nan 0.000 0.432 93 F N -0.831 119.102 119.950 -0.030 0.000 2.732 93 F HA 0.177 4.704 4.527 -0.000 0.000 0.303 93 F C 2.178 178.001 175.800 0.039 0.000 1.110 93 F CA 0.303 58.310 58.000 0.012 0.000 1.355 93 F CB -0.420 38.595 39.000 0.025 0.000 1.081 93 F HN 0.090 nan 8.300 nan 0.000 0.565 94 R N 1.037 121.612 120.500 0.125 0.000 2.112 94 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 94 R C 1.978 178.308 176.300 0.051 0.000 1.137 94 R CA 2.507 58.651 56.100 0.072 0.000 0.944 94 R CB -1.017 29.305 30.300 0.037 0.000 0.857 94 R HN 0.153 nan 8.270 nan 0.000 0.435 95 S N -0.299 115.430 115.700 0.049 0.000 2.359 95 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 95 S C 1.715 176.333 174.600 0.029 0.000 1.038 95 S CA 1.427 59.646 58.200 0.032 0.000 1.051 95 S CB -0.982 62.240 63.200 0.037 0.000 0.944 95 S HN 0.527 nan 8.310 nan 0.000 0.433 96 Y N 2.522 122.795 120.300 -0.045 0.000 2.053 96 Y HA -0.167 4.383 4.550 -0.000 0.000 0.277 96 Y C 2.107 177.894 175.900 -0.188 0.000 1.159 96 Y CA 1.399 59.443 58.100 -0.093 0.000 1.125 96 Y CB -0.740 37.732 38.460 0.020 0.000 0.969 96 Y HN 0.120 nan 8.280 nan 0.000 0.492 97 L N 0.274 121.418 121.223 -0.132 0.000 2.043 97 L HA -0.303 4.036 4.340 -0.000 0.000 0.212 97 L C 2.358 179.032 176.870 -0.326 0.000 1.075 97 L CA 1.919 56.574 54.840 -0.309 0.000 0.752 97 L CB -0.745 41.298 42.059 -0.027 0.000 0.891 97 L HN 0.365 nan 8.230 nan 0.000 0.432 98 N N 0.098 118.688 118.700 -0.184 0.000 2.062 98 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 98 N C 1.834 177.231 175.510 -0.188 0.000 1.042 98 N CA 1.604 54.568 53.050 -0.144 0.000 0.845 98 N CB -0.128 38.314 38.487 -0.075 0.000 1.024 98 N HN 0.239 nan 8.380 nan 0.000 0.424 99 E N -0.480 119.597 120.200 -0.205 0.000 2.114 99 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 99 E C 1.531 177.968 176.600 -0.272 0.000 1.008 99 E CA 1.334 57.616 56.400 -0.196 0.000 0.810 99 E CB -0.005 29.579 29.700 -0.193 0.000 0.739 99 E HN 0.474 nan 8.360 nan 0.000 0.456 100 Q N 0.236 119.717 119.800 -0.532 0.000 2.020 100 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 100 Q C 2.590 178.386 176.000 -0.341 0.000 0.974 100 Q CA 0.815 56.243 55.803 -0.626 0.000 0.829 100 Q CB -0.476 27.392 28.738 -1.450 0.000 0.894 100 Q HN 0.393 nan 8.270 nan 0.000 0.433 101 L N 0.606 121.645 121.223 -0.307 0.000 2.042 101 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 101 L C 2.443 179.338 176.870 0.041 0.000 1.076 101 L CA 1.460 56.286 54.840 -0.024 0.000 0.749 101 L CB -0.745 41.297 42.059 -0.028 0.000 0.893 101 L HN 0.251 nan 8.230 nan 0.000 0.432 102 T N 0.290 114.838 114.554 -0.010 0.000 2.652 102 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 102 T C 1.955 176.728 174.700 0.123 0.000 1.039 102 T CA 1.363 63.508 62.100 0.075 0.000 1.153 102 T CB -0.341 68.541 68.868 0.023 0.000 0.863 102 T HN 0.197 nan 8.240 nan 0.000 0.428 103 L N 0.383 121.637 121.223 0.051 0.000 2.043 103 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 103 L C 2.492 179.434 176.870 0.120 0.000 1.075 103 L CA 1.337 56.213 54.840 0.060 0.000 0.752 103 L CB -0.640 41.435 42.059 0.026 0.000 0.891 103 L HN 0.280 nan 8.230 nan 0.000 0.432 104 L N -2.301 118.995 121.223 0.121 0.000 2.109 104 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 104 L C 2.564 179.628 176.870 0.323 0.000 1.086 104 L CA 0.825 55.778 54.840 0.188 0.000 0.760 104 L CB -0.642 41.474 42.059 0.096 0.000 0.910 104 L HN 0.172 nan 8.230 nan 0.000 0.437 105 Y N 1.203 121.590 120.300 0.145 0.000 2.089 105 Y HA -0.275 4.274 4.550 -0.000 0.000 0.282 105 Y C 2.688 178.669 175.900 0.136 0.000 1.139 105 Y CA 1.672 59.858 58.100 0.143 0.000 1.123 105 Y CB -0.264 38.252 38.460 0.094 0.000 0.980 105 Y HN 0.175 nan 8.280 nan 0.000 0.493 106 Q N -0.309 119.559 119.800 0.115 0.000 1.946 106 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 106 Q C 1.951 177.942 176.000 -0.014 0.000 0.979 106 Q CA 1.425 57.224 55.803 -0.007 0.000 0.834 106 Q CB -0.391 28.379 28.738 0.054 0.000 0.899 106 Q HN 0.472 nan 8.270 nan 0.000 0.431 107 D N -0.215 120.188 120.400 0.005 0.000 2.190 107 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 107 D C 1.363 177.530 176.300 -0.221 0.000 0.992 107 D CA 1.501 55.431 54.000 -0.117 0.000 0.854 107 D CB 0.050 40.763 40.800 -0.146 0.000 0.936 107 D HN 0.317 nan 8.370 nan 0.000 0.462 108 Y N -0.810 119.499 120.300 0.015 0.000 2.430 108 Y HA 0.293 4.843 4.550 -0.000 0.000 0.248 108 Y C 1.424 177.433 175.900 0.181 0.000 1.108 108 Y CA 0.133 58.272 58.100 0.065 0.000 1.264 108 Y CB 0.912 39.277 38.460 -0.159 0.000 1.172 108 Y HN -0.076 nan 8.280 nan 0.000 0.520 109 G N 1.539 110.454 108.800 0.192 0.000 2.351 109 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.297 109 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.297 109 G C 0.109 175.143 174.900 0.223 0.000 1.054 109 G CA 0.090 45.233 45.100 0.072 0.000 1.123 109 G HN 0.589 nan 8.290 nan 0.000 0.512 110 A N 0.071 123.072 122.820 0.302 0.000 2.286 110 A HA 0.679 4.999 4.320 -0.000 0.000 0.286 110 A C 0.233 178.056 177.584 0.399 0.000 1.097 110 A CA -0.212 52.049 52.037 0.374 0.000 0.821 110 A CB 0.597 19.845 19.000 0.412 0.000 1.076 110 A HN 1.240 nan 8.150 nan 0.000 0.490 111 H N 1.483 120.701 119.070 0.246 0.000 2.761 111 H HA 0.518 5.074 4.556 -0.000 0.000 0.284 111 H C -0.391 175.059 175.328 0.202 0.000 1.105 111 H CA -0.413 55.764 56.048 0.214 0.000 1.352 111 H CB -0.287 29.564 29.762 0.148 0.000 1.423 111 H HN 0.457 nan 8.280 nan 0.000 0.464 112 I N 3.736 124.257 120.570 -0.082 0.000 2.612 112 I HA 0.274 4.443 4.170 -0.000 0.000 0.295 112 I C 0.013 175.952 176.117 -0.297 0.000 1.011 112 I CA -0.397 60.836 61.300 -0.112 0.000 1.326 112 I CB 1.266 39.245 38.000 -0.035 0.000 1.427 112 I HN 0.699 nan 8.210 nan 0.000 0.537 113 S N 4.012 119.622 115.700 -0.150 0.000 2.542 113 S HA 0.663 5.132 4.470 -0.000 0.000 0.276 113 S C -1.213 173.373 174.600 -0.022 0.000 1.148 113 S CA -0.811 57.323 58.200 -0.110 0.000 0.886 113 S CB 1.550 64.682 63.200 -0.113 0.000 1.109 113 S HN 0.275 nan 8.310 nan 0.000 0.458 114 V N 3.572 123.486 119.914 -0.000 0.000 2.680 114 V HA 0.915 5.035 4.120 -0.000 0.000 0.309 114 V C -0.978 175.140 176.094 0.039 0.000 1.052 114 V CA -0.392 61.925 62.300 0.029 0.000 0.908 114 V CB 1.605 33.449 31.823 0.035 0.000 1.001 114 V HN 1.110 nan 8.190 nan 0.000 0.431 115 Q N 2.961 122.792 119.800 0.053 0.000 2.666 115 Q HA 0.394 4.734 4.340 -0.000 0.000 0.276 115 Q C -3.346 172.694 176.000 0.068 0.000 0.952 115 Q CA -1.944 53.891 55.803 0.053 0.000 0.850 115 Q CB 1.246 30.009 28.738 0.041 0.000 1.512 115 Q HN 0.388 nan 8.270 nan 0.000 0.395 116 P HA -0.007 nan 4.420 nan 0.000 0.262 116 P C 0.079 177.422 177.300 0.073 0.000 1.182 116 P CA 0.798 63.946 63.100 0.079 0.000 0.761 116 P CB 0.630 32.362 31.700 0.054 0.000 0.795 117 S N 3.258 119.024 115.700 0.110 0.000 2.546 117 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 117 S C 0.688 175.298 174.600 0.016 0.000 1.190 117 S CA -0.133 58.124 58.200 0.094 0.000 1.014 117 S CB 0.369 63.690 63.200 0.203 0.000 1.087 117 S HN 0.345 nan 8.310 nan 0.000 0.525 118 Q N 0.116 119.844 119.800 -0.119 0.000 2.171 118 Q HA 0.273 4.613 4.340 -0.000 0.000 0.218 118 Q C -0.737 175.044 176.000 -0.365 0.000 0.822 118 Q CA 0.061 55.709 55.803 -0.258 0.000 0.987 118 Q CB 0.159 28.684 28.738 -0.355 0.000 1.144 118 Q HN 0.655 nan 8.270 nan 0.000 0.494 119 H N 0.690 119.853 119.070 0.155 0.000 2.511 119 H HA 0.358 4.914 4.556 -0.000 0.000 0.328 119 H C -0.131 175.391 175.328 0.323 0.000 1.044 119 H CA -0.221 55.959 56.048 0.221 0.000 1.212 119 H CB 1.242 31.132 29.762 0.212 0.000 1.428 119 H HN 0.060 nan 8.280 nan 0.000 0.483 120 E N 2.674 123.088 120.200 0.356 0.000 2.349 120 E HA 0.256 4.605 4.350 -0.000 0.000 0.265 120 E C 0.241 176.999 176.600 0.264 0.000 1.064 120 E CA -0.589 55.986 56.400 0.292 0.000 0.886 120 E CB 1.637 31.515 29.700 0.298 0.000 1.036 120 E HN 0.442 nan 8.360 nan 0.000 0.413 121 I N 3.395 123.962 120.570 -0.005 0.000 2.396 121 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 121 I C -2.148 174.021 176.117 0.086 0.000 1.056 121 I CA -2.150 59.068 61.300 -0.137 0.000 1.365 121 I CB 0.449 38.196 38.000 -0.422 0.000 1.407 121 I HN 0.112 nan 8.210 nan 0.000 0.509 122 P HA -0.100 nan 4.420 nan 0.000 0.264 122 P C 0.287 177.514 177.300 -0.122 0.000 1.193 122 P CA 0.092 63.199 63.100 0.012 0.000 0.763 122 P CB 0.222 31.875 31.700 -0.079 0.000 0.810 123 Y N 5.572 125.789 120.300 -0.139 0.000 2.241 123 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 123 Y C -1.127 174.645 175.900 -0.214 0.000 1.166 123 Y CA 1.414 59.388 58.100 -0.211 0.000 1.203 123 Y CB -2.969 35.329 38.460 -0.270 0.000 0.977 123 Y HN 0.352 nan 8.280 nan 0.000 0.529 124 P HA -0.164 nan 4.420 nan 0.000 0.218 124 P C 0.836 177.982 177.300 -0.256 0.000 1.148 124 P CA 1.786 64.589 63.100 -0.494 0.000 0.822 124 P CB -0.309 30.942 31.700 -0.748 0.000 0.784 125 Y N -1.183 119.067 120.300 -0.084 0.000 2.616 125 Y HA -0.016 4.534 4.550 -0.000 0.000 0.296 125 Y C 1.942 177.830 175.900 -0.021 0.000 1.154 125 Y CA 0.153 58.240 58.100 -0.022 0.000 1.325 125 Y CB -1.175 37.315 38.460 0.049 0.000 1.007 125 Y HN -0.068 nan 8.280 nan 0.000 0.542 126 V N -3.513 116.439 119.914 0.063 0.000 3.661 126 V HA 0.225 4.345 4.120 -0.000 0.000 0.271 126 V C 0.706 176.788 176.094 -0.019 0.000 1.315 126 V CA -0.097 62.201 62.300 -0.003 0.000 1.072 126 V CB -0.231 31.546 31.823 -0.077 0.000 0.830 126 V HN 0.086 nan 8.190 nan 0.000 0.443 127 I N 2.698 123.263 120.570 -0.007 0.000 2.349 127 I HA 0.118 4.288 4.170 -0.000 0.000 0.302 127 I C 1.439 177.550 176.117 -0.011 0.000 1.180 127 I CA 0.305 61.596 61.300 -0.016 0.000 1.405 127 I CB 0.314 38.314 38.000 -0.001 0.000 1.474 127 I HN 0.247 nan 8.210 nan 0.000 0.632 128 D N 4.575 124.966 120.400 -0.015 0.000 2.088 128 D HA -0.101 4.539 4.640 -0.000 0.000 0.191 128 D C 1.621 177.913 176.300 -0.015 0.000 0.992 128 D CA 1.656 55.649 54.000 -0.011 0.000 0.831 128 D CB 0.095 40.885 40.800 -0.016 0.000 0.973 128 D HN 0.523 nan 8.370 nan 0.000 0.447 129 G N -0.561 108.228 108.800 -0.018 0.000 2.379 129 G HA2 0.062 4.022 3.960 -0.000 0.000 0.287 129 G HA3 0.062 4.022 3.960 -0.000 0.000 0.287 129 G C -0.071 174.820 174.900 -0.015 0.000 1.422 129 G CA 0.128 45.218 45.100 -0.017 0.000 1.081 129 G HN 0.361 nan 8.290 nan 0.000 0.569 130 S N -0.697 114.995 115.700 -0.013 0.000 2.563 130 S HA 0.127 4.596 4.470 -0.000 0.000 0.284 130 S C 0.380 174.972 174.600 -0.014 0.000 1.331 130 S CA -0.192 58.001 58.200 -0.011 0.000 1.047 130 S CB 0.051 63.246 63.200 -0.008 0.000 0.859 130 S HN 0.431 nan 8.310 nan 0.000 0.514 131 E N 2.545 122.735 120.200 -0.016 0.000 2.415 131 E HA 0.178 4.528 4.350 -0.000 0.000 0.262 131 E C 0.091 176.685 176.600 -0.010 0.000 1.038 131 E CA 0.102 56.492 56.400 -0.016 0.000 0.921 131 E CB 0.214 29.898 29.700 -0.026 0.000 0.950 131 E HN 0.503 nan 8.360 nan 0.000 0.438 132 L N 1.431 122.652 121.223 -0.003 0.000 2.473 132 L HA 0.118 4.458 4.340 -0.000 0.000 0.265 132 L C 0.448 177.317 176.870 -0.001 0.000 1.243 132 L CA 0.433 55.269 54.840 -0.006 0.000 0.822 132 L CB 0.331 42.383 42.059 -0.010 0.000 1.101 132 L HN 0.570 nan 8.230 nan 0.000 0.507 133 T N 1.775 116.327 114.554 -0.003 0.000 3.816 133 T HA 0.358 4.708 4.350 -0.000 0.000 0.232 133 T C -0.450 174.251 174.700 0.002 0.000 1.125 133 T CA -0.515 61.586 62.100 0.001 0.000 1.609 133 T CB 0.042 68.910 68.868 -0.001 0.000 0.805 133 T HN 0.059 nan 8.240 nan 0.000 0.647 134 L N 2.626 123.853 121.223 0.006 0.000 2.439 134 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 134 L C 0.979 177.859 176.870 0.018 0.000 1.153 134 L CA -0.369 54.477 54.840 0.011 0.000 0.808 134 L CB 0.525 42.595 42.059 0.018 0.000 1.126 134 L HN 0.516 nan 8.230 nan 0.000 0.460 135 D N 0.084 120.495 120.400 0.018 0.000 2.356 135 D HA 0.130 4.770 4.640 -0.000 0.000 0.258 135 D C 1.047 177.365 176.300 0.031 0.000 1.279 135 D CA -0.389 53.624 54.000 0.020 0.000 1.016 135 D CB 0.541 41.350 40.800 0.016 0.000 1.107 135 D HN 0.191 nan 8.370 nan 0.000 0.544 136 R N 0.028 120.546 120.500 0.030 0.000 2.096 136 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 136 R C 1.096 177.427 176.300 0.052 0.000 1.134 136 R CA 0.866 56.988 56.100 0.036 0.000 0.917 136 R CB -1.526 28.792 30.300 0.030 0.000 0.832 136 R HN 0.516 nan 8.270 nan 0.000 0.430 140 A N 1.725 124.593 122.820 0.081 0.000 1.903 140 A HA -0.005 4.314 4.320 -0.000 0.000 0.219 140 A C 2.156 179.779 177.584 0.064 0.000 1.191 140 A CA 2.642 54.716 52.037 0.062 0.000 0.638 140 A CB -1.588 17.448 19.000 0.060 0.000 0.823 140 A HN 0.716 nan 8.150 nan 0.000 0.451 141 G N -0.722 108.175 108.800 0.162 0.000 2.442 141 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 141 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 141 G C 1.581 176.542 174.900 0.102 0.000 1.141 141 G CA 0.993 46.255 45.100 0.270 0.000 0.763 141 G HN 0.433 nan 8.290 nan 0.000 0.554 142 L N 0.902 122.141 121.223 0.027 0.000 1.976 142 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 142 L C 3.380 180.291 176.870 0.068 0.000 1.071 142 L CA 1.974 56.753 54.840 -0.103 0.000 0.746 142 L CB -0.797 41.034 42.059 -0.380 0.000 0.890 142 L HN 0.453 nan 8.230 nan 0.000 0.432 143 T N -2.965 111.658 114.554 0.114 0.000 3.025 143 T HA -0.228 4.122 4.350 -0.000 0.000 0.270 143 T C 1.788 176.500 174.700 0.020 0.000 1.126 143 T CA 1.057 63.261 62.100 0.173 0.000 1.105 143 T CB -0.267 68.679 68.868 0.129 0.000 0.884 143 T HN 0.319 nan 8.240 nan 0.000 0.522 144 R N -0.579 119.846 120.500 -0.125 0.000 2.128 144 R HA 0.128 4.468 4.340 -0.000 0.000 0.211 144 R C 0.955 176.914 176.300 -0.569 0.000 1.067 144 R CA 0.447 56.313 56.100 -0.390 0.000 1.010 144 R CB 0.123 30.049 30.300 -0.622 0.000 0.922 144 R HN 0.479 nan 8.270 nan 0.000 0.457 145 Y N -1.104 119.105 120.300 -0.151 0.000 2.507 145 Y HA 0.354 4.904 4.550 -0.000 0.000 0.254 145 Y C -0.551 174.951 175.900 -0.664 0.000 1.171 145 Y CA -0.438 57.422 58.100 -0.400 0.000 1.238 145 Y CB 0.543 38.660 38.460 -0.572 0.000 1.148 145 Y HN -0.122 nan 8.280 nan 0.000 0.525 146 F N -0.364 119.590 119.950 0.006 0.000 2.620 146 F HA 0.563 5.089 4.527 -0.000 0.000 0.320 146 F C -2.437 173.431 175.800 0.113 0.000 1.069 146 F CA -3.224 54.797 58.000 0.035 0.000 0.953 146 F CB 0.992 39.922 39.000 -0.117 0.000 1.322 146 F HN -0.312 nan 8.300 nan 0.000 0.479 147 P HA 0.139 nan 4.420 nan 0.000 0.266 147 P C -0.432 176.982 177.300 0.189 0.000 1.215 147 P CA 0.133 63.374 63.100 0.236 0.000 0.763 147 P CB 0.476 32.300 31.700 0.207 0.000 0.806 148 T N -0.091 114.528 114.554 0.108 0.000 2.883 148 T HA 0.619 4.968 4.350 -0.000 0.000 0.284 148 T C -0.190 174.502 174.700 -0.014 0.000 1.041 148 T CA -0.682 61.404 62.100 -0.023 0.000 1.007 148 T CB 0.749 69.625 68.868 0.013 0.000 1.220 148 T HN 0.255 nan 8.240 nan 0.000 0.552 149 T N 1.072 115.588 114.554 -0.063 0.000 2.897 149 T HA 0.597 4.947 4.350 -0.000 0.000 0.294 149 T C -0.483 174.229 174.700 0.020 0.000 1.004 149 T CA -0.780 61.325 62.100 0.007 0.000 1.106 149 T CB 0.763 69.635 68.868 0.007 0.000 0.949 149 T HN 0.613 nan 8.240 nan 0.000 0.520 150 E N 1.556 121.777 120.200 0.036 0.000 2.256 150 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 150 E C -0.522 176.080 176.600 0.004 0.000 0.892 150 E CA -0.813 55.602 56.400 0.025 0.000 0.775 150 E CB 1.849 31.575 29.700 0.043 0.000 1.207 150 E HN 0.424 nan 8.360 nan 0.000 0.420 169 S N 1.582 117.332 115.700 0.083 0.000 2.521 169 S HA 0.584 5.053 4.470 -0.000 0.000 0.295 169 S C -2.737 171.912 174.600 0.082 0.000 1.098 169 S CA -1.218 57.000 58.200 0.030 0.000 0.999 169 S CB 2.428 65.530 63.200 -0.162 0.000 1.034 169 S HN -0.231 nan 8.310 nan 0.000 0.483 170 P HA 0.027 nan 4.420 nan 0.000 0.261 170 P C 0.451 177.756 177.300 0.010 0.000 1.183 170 P CA -0.120 62.988 63.100 0.013 0.000 0.761 170 P CB 0.383 32.061 31.700 -0.037 0.000 0.785 171 L N 3.908 125.069 121.223 -0.103 0.000 2.209 171 L HA 0.070 4.409 4.340 -0.000 0.000 0.207 171 L C 0.697 177.245 176.870 -0.537 0.000 1.094 171 L CA 1.576 56.218 54.840 -0.330 0.000 0.790 171 L CB -0.370 41.420 42.059 -0.448 0.000 0.932 171 L HN 0.415 nan 8.230 nan 0.000 0.447 172 S N -3.539 111.964 115.700 -0.328 0.000 2.811 172 S HA 0.354 4.824 4.470 -0.000 0.000 0.311 172 S C 0.829 175.248 174.600 -0.301 0.000 1.152 172 S CA -0.592 57.489 58.200 -0.199 0.000 0.864 172 S CB 0.396 63.636 63.200 0.066 0.000 1.226 172 S HN 0.230 nan 8.310 nan 0.000 0.541 173 H N -0.526 118.413 119.070 -0.218 0.000 2.436 173 H HA 0.264 4.819 4.556 -0.000 0.000 0.294 173 H C -0.493 174.338 175.328 -0.829 0.000 1.048 173 H CA 1.105 56.811 56.048 -0.571 0.000 1.353 173 H CB 0.010 29.282 29.762 -0.817 0.000 1.414 173 H HN 0.446 nan 8.280 nan 0.000 0.536 174 F N 1.438 121.421 119.950 0.056 0.000 2.563 174 F HA 0.199 4.726 4.527 -0.000 0.000 0.316 174 F C 0.333 176.068 175.800 -0.108 0.000 1.076 174 F CA -1.431 56.548 58.000 -0.034 0.000 0.921 174 F CB 1.448 40.407 39.000 -0.067 0.000 1.209 174 F HN -0.035 nan 8.300 nan 0.000 0.462 175 D N 1.376 121.793 120.400 0.028 0.000 2.388 175 D HA 0.387 5.027 4.640 -0.000 0.000 0.254 175 D C 1.014 177.192 176.300 -0.202 0.000 1.111 175 D CA -0.196 53.735 54.000 -0.115 0.000 0.993 175 D CB 1.495 42.194 40.800 -0.167 0.000 1.118 175 D HN 0.600 nan 8.370 nan 0.000 0.502 176 A N 1.472 124.072 122.820 -0.367 0.000 1.881 176 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 176 A C 2.273 179.556 177.584 -0.500 0.000 1.215 176 A CA 2.013 53.690 52.037 -0.600 0.000 0.648 176 A CB -0.726 17.490 19.000 -1.306 0.000 0.832 176 A HN 0.700 nan 8.150 nan 0.000 0.455 177 R N -1.511 118.730 120.500 -0.432 0.000 2.091 177 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 177 R C 2.491 178.745 176.300 -0.075 0.000 1.136 177 R CA 1.718 57.734 56.100 -0.139 0.000 0.959 177 R CB -0.324 29.962 30.300 -0.025 0.000 0.856 177 R HN 0.526 nan 8.270 nan 0.000 0.437 178 R N 0.883 121.337 120.500 -0.076 0.000 2.081 178 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 178 R C 1.963 178.260 176.300 -0.005 0.000 1.131 178 R CA 1.480 57.576 56.100 -0.006 0.000 0.960 178 R CB -0.751 29.580 30.300 0.053 0.000 0.856 178 R HN 0.036 nan 8.270 nan 0.000 0.436 179 V N 1.078 120.935 119.914 -0.094 0.000 2.307 179 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 179 V C 1.777 177.788 176.094 -0.137 0.000 1.045 179 V CA 2.218 64.438 62.300 -0.133 0.000 1.024 179 V CB -0.602 31.121 31.823 -0.166 0.000 0.651 179 V HN 0.323 nan 8.190 nan 0.000 0.449 180 D N -0.399 119.855 120.400 -0.244 0.000 2.104 180 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 180 D C 1.889 177.914 176.300 -0.458 0.000 0.994 180 D CA 1.465 55.159 54.000 -0.510 0.000 0.830 180 D CB -0.351 39.786 40.800 -1.105 0.000 0.959 180 D HN 0.436 nan 8.370 nan 0.000 0.452 181 F N 1.508 121.231 119.950 -0.378 0.000 2.091 181 F HA -0.246 4.280 4.527 -0.000 0.000 0.299 181 F C 2.426 178.193 175.800 -0.056 0.000 1.103 181 F CA 1.641 59.626 58.000 -0.025 0.000 1.228 181 F CB -0.220 38.819 39.000 0.064 0.000 0.984 181 F HN -0.155 nan 8.300 nan 0.000 0.477 182 S N 0.748 116.460 115.700 0.021 0.000 2.387 182 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 182 S C 2.101 176.550 174.600 -0.251 0.000 1.026 182 S CA 1.088 59.258 58.200 -0.050 0.000 0.972 182 S CB -0.445 62.820 63.200 0.110 0.000 0.814 182 S HN 0.366 nan 8.310 nan 0.000 0.477 183 L N 1.210 122.313 121.223 -0.201 0.000 2.042 183 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 183 L C 2.807 179.539 176.870 -0.230 0.000 1.076 183 L CA 1.255 55.968 54.840 -0.211 0.000 0.749 183 L CB -0.771 41.200 42.059 -0.148 0.000 0.893 183 L HN 0.329 nan 8.230 nan 0.000 0.432 184 A N 0.139 122.825 122.820 -0.223 0.000 1.865 184 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 184 A C 2.313 179.699 177.584 -0.330 0.000 1.191 184 A CA 1.766 53.680 52.037 -0.205 0.000 0.623 184 A CB -0.445 18.483 19.000 -0.120 0.000 0.826 184 A HN 0.232 nan 8.150 nan 0.000 0.444 185 R N -0.416 119.759 120.500 -0.543 0.000 2.083 185 R HA -0.005 4.334 4.340 -0.000 0.000 0.237 185 R C 2.108 178.156 176.300 -0.421 0.000 1.137 185 R CA 1.278 56.954 56.100 -0.707 0.000 0.951 185 R CB -0.903 28.645 30.300 -1.254 0.000 0.851 185 R HN 0.560 nan 8.270 nan 0.000 0.434 186 L N 0.162 121.196 121.223 -0.316 0.000 2.051 186 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 186 L C 2.603 179.442 176.870 -0.053 0.000 1.076 186 L CA 1.722 56.489 54.840 -0.123 0.000 0.758 186 L CB -0.286 41.599 42.059 -0.290 0.000 0.890 186 L HN 0.242 nan 8.230 nan 0.000 0.433 187 R N -1.060 119.370 120.500 -0.118 0.000 2.070 187 R HA -0.258 4.081 4.340 -0.000 0.000 0.232 187 R C 2.421 178.672 176.300 -0.082 0.000 1.138 187 R CA 1.990 58.044 56.100 -0.076 0.000 0.936 187 R CB -0.410 29.836 30.300 -0.090 0.000 0.839 187 R HN 0.371 nan 8.270 nan 0.000 0.429 188 H N -0.699 118.244 119.070 -0.213 0.000 2.265 188 H HA -0.220 4.335 4.556 -0.000 0.000 0.293 188 H C 1.709 176.983 175.328 -0.091 0.000 1.089 188 H CA 2.621 58.547 56.048 -0.204 0.000 1.244 188 H CB -0.428 29.097 29.762 -0.395 0.000 1.355 188 H HN 0.295 nan 8.280 nan 0.000 0.485 189 Y N -0.451 119.815 120.300 -0.058 0.000 2.200 189 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 189 Y C 3.041 178.876 175.900 -0.110 0.000 1.137 189 Y CA 1.657 59.711 58.100 -0.077 0.000 1.163 189 Y CB -0.870 37.599 38.460 0.015 0.000 0.988 189 Y HN 0.267 nan 8.280 nan 0.000 0.518 190 T N -1.639 112.941 114.554 0.044 0.000 2.942 190 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 190 T C 1.521 175.939 174.700 -0.471 0.000 1.062 190 T CA 1.232 63.282 62.100 -0.084 0.000 1.139 190 T CB -0.757 68.227 68.868 0.194 0.000 0.883 190 T HN 0.579 nan 8.240 nan 0.000 0.468 191 G N 1.543 109.929 108.800 -0.690 0.000 2.225 191 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 191 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 191 G C 0.186 174.795 174.900 -0.484 0.000 1.060 191 G CA 0.400 44.793 45.100 -1.179 0.000 0.833 191 G HN 0.581 nan 8.290 nan 0.000 0.498 192 T N -0.218 114.214 114.554 -0.205 0.000 2.868 192 T HA 0.605 4.955 4.350 -0.000 0.000 0.306 192 T C -2.999 171.728 174.700 0.045 0.000 1.224 192 T CA -0.925 61.164 62.100 -0.018 0.000 1.012 192 T CB 2.842 71.769 68.868 0.098 0.000 1.221 192 T HN -0.022 nan 8.240 nan 0.000 0.499 193 P HA 0.175 nan 4.420 nan 0.000 0.281 193 P C 1.240 178.478 177.300 -0.103 0.000 1.252 193 P CA -0.523 62.459 63.100 -0.197 0.000 0.778 193 P CB 0.570 31.939 31.700 -0.551 0.000 0.895 194 V N 1.285 121.131 119.914 -0.113 0.000 2.828 194 V HA -0.246 3.874 4.120 -0.000 0.000 0.260 194 V C 1.202 177.223 176.094 -0.122 0.000 1.101 194 V CA 1.693 63.885 62.300 -0.180 0.000 1.123 194 V CB -1.388 30.245 31.823 -0.316 0.000 0.704 194 V HN 0.357 nan 8.190 nan 0.000 0.493 195 E N 0.001 120.090 120.200 -0.184 0.000 2.347 195 E HA -0.032 4.317 4.350 -0.000 0.000 0.196 195 E C 1.869 178.502 176.600 0.056 0.000 1.008 195 E CA 1.240 57.565 56.400 -0.124 0.000 0.852 195 E CB -0.508 29.106 29.700 -0.144 0.000 0.783 195 E HN 0.870 nan 8.360 nan 0.000 0.505 196 H N -1.271 117.796 119.070 -0.006 0.000 2.563 196 H HA 0.138 4.693 4.556 -0.000 0.000 0.264 196 H C -0.125 175.008 175.328 -0.326 0.000 0.957 196 H CA -0.696 55.285 56.048 -0.111 0.000 1.173 196 H CB 0.172 29.851 29.762 -0.138 0.000 1.420 196 H HN 0.065 nan 8.280 nan 0.000 0.551 197 F N 2.620 122.344 119.950 -0.377 0.000 2.572 197 F HA -0.044 4.483 4.527 -0.000 0.000 0.370 197 F C 0.770 176.569 175.800 -0.002 0.000 1.103 197 F CA -0.135 57.725 58.000 -0.232 0.000 1.286 197 F CB 0.577 39.498 39.000 -0.132 0.000 1.105 197 F HN 0.138 nan 8.300 nan 0.000 0.583 198 Q N 4.905 124.852 119.800 0.246 0.000 2.193 198 Q HA 0.243 4.583 4.340 -0.000 0.000 0.246 198 Q C -1.667 174.443 176.000 0.183 0.000 0.959 198 Q CA -2.013 53.931 55.803 0.234 0.000 0.904 198 Q CB 0.807 29.726 28.738 0.302 0.000 1.238 198 Q HN 0.285 nan 8.270 nan 0.000 0.469 199 P HA -0.047 nan 4.420 nan 0.000 0.222 199 P C -0.530 176.513 177.300 -0.428 0.000 1.147 199 P CA 1.118 64.089 63.100 -0.215 0.000 0.790 199 P CB 0.214 31.683 31.700 -0.385 0.000 0.780 200 F N -0.841 119.175 119.950 0.110 0.000 2.402 200 F HA 0.301 4.828 4.527 -0.000 0.000 0.355 200 F C 0.268 176.100 175.800 0.053 0.000 1.123 200 F CA -1.169 56.880 58.000 0.082 0.000 1.021 200 F CB 0.828 39.882 39.000 0.089 0.000 1.160 200 F HN -0.412 nan 8.300 nan 0.000 0.451 201 V N 4.511 124.497 119.914 0.119 0.000 2.630 201 V HA 0.525 4.645 4.120 -0.000 0.000 0.305 201 V C -0.661 175.316 176.094 -0.195 0.000 1.046 201 V CA -0.786 61.477 62.300 -0.062 0.000 0.934 201 V CB 2.102 33.852 31.823 -0.121 0.000 1.003 201 V HN 0.444 nan 8.190 nan 0.000 0.451 202 L N 3.699 124.705 121.223 -0.361 0.000 2.409 202 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 202 L C -1.073 175.552 176.870 -0.409 0.000 0.980 202 L CA -0.074 54.561 54.840 -0.341 0.000 0.826 202 L CB 1.568 43.435 42.059 -0.321 0.000 1.268 202 L HN 0.417 nan 8.230 nan 0.000 0.407 203 F N 1.598 121.474 119.950 -0.122 0.000 2.436 203 F HA 0.735 5.262 4.527 -0.000 0.000 0.340 203 F C 0.559 176.242 175.800 -0.194 0.000 1.113 203 F CA -0.691 57.221 58.000 -0.146 0.000 1.022 203 F CB 2.067 40.971 39.000 -0.161 0.000 1.128 203 F HN 0.442 nan 8.300 nan 0.000 0.466 204 T N -0.953 113.624 114.554 0.037 0.000 2.893 204 T HA 0.372 4.722 4.350 -0.000 0.000 0.293 204 T C -0.049 174.678 174.700 0.045 0.000 1.027 204 T CA -0.952 61.083 62.100 -0.108 0.000 0.988 204 T CB 1.628 70.369 68.868 -0.211 0.000 1.043 204 T HN 0.473 nan 8.240 nan 0.000 0.461 205 N N 0.311 119.036 118.700 0.042 0.000 2.214 205 N HA 0.145 4.885 4.740 -0.000 0.000 0.214 205 N C -0.827 174.917 175.510 0.390 0.000 1.132 205 N CA -0.466 52.662 53.050 0.130 0.000 0.856 205 N CB 0.036 38.483 38.487 -0.066 0.000 1.020 205 N HN 0.626 nan 8.380 nan 0.000 0.509 206 Y N 0.121 120.639 120.300 0.363 0.000 2.373 206 Y HA 0.385 4.935 4.550 -0.000 0.000 0.336 206 Y C 1.402 177.538 175.900 0.392 0.000 0.979 206 Y CA -1.637 56.742 58.100 0.465 0.000 1.080 206 Y CB 1.703 40.584 38.460 0.701 0.000 1.190 206 Y HN -0.024 nan 8.280 nan 0.000 0.446 207 T N 3.801 118.431 114.554 0.126 0.000 2.699 207 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 207 T C 1.792 176.303 174.700 -0.315 0.000 1.036 207 T CA 2.160 64.189 62.100 -0.119 0.000 1.147 207 T CB -0.043 68.600 68.868 -0.376 0.000 0.862 207 T HN 0.773 nan 8.240 nan 0.000 0.446 208 R N -0.845 119.168 120.500 -0.812 0.000 2.303 208 R HA -0.069 4.271 4.340 -0.000 0.000 0.225 208 R C 1.959 178.016 176.300 -0.406 0.000 1.114 208 R CA 1.077 56.776 56.100 -0.670 0.000 1.007 208 R CB -0.362 29.380 30.300 -0.930 0.000 0.861 208 R HN 0.574 nan 8.270 nan 0.000 0.471 209 Y N -0.308 119.874 120.300 -0.197 0.000 2.286 209 Y HA -0.193 4.357 4.550 -0.000 0.000 0.293 209 Y C 2.454 178.311 175.900 -0.073 0.000 1.124 209 Y CA 1.181 59.237 58.100 -0.073 0.000 1.178 209 Y CB -0.306 38.154 38.460 0.000 0.000 1.010 209 Y HN -0.103 nan 8.280 nan 0.000 0.536 210 V N -1.986 117.955 119.914 0.045 0.000 2.358 210 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 210 V C 1.789 177.783 176.094 -0.166 0.000 1.047 210 V CA 2.120 64.340 62.300 -0.133 0.000 1.035 210 V CB -0.602 30.967 31.823 -0.423 0.000 0.658 210 V HN 0.178 nan 8.190 nan 0.000 0.452 211 D N 0.546 120.857 120.400 -0.149 0.000 2.106 211 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 211 D C 2.172 178.413 176.300 -0.097 0.000 0.997 211 D CA 2.251 56.167 54.000 -0.141 0.000 0.834 211 D CB -0.296 40.413 40.800 -0.153 0.000 0.956 211 D HN 0.613 nan 8.370 nan 0.000 0.448 212 E N -0.461 119.695 120.200 -0.074 0.000 2.153 212 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 212 E C 1.756 178.395 176.600 0.066 0.000 0.988 212 E CA 0.351 56.735 56.400 -0.027 0.000 0.811 212 E CB -0.320 29.344 29.700 -0.059 0.000 0.746 212 E HN 0.240 nan 8.360 nan 0.000 0.466 213 F N -0.348 119.555 119.950 -0.078 0.000 2.098 213 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 213 F C 1.969 177.768 175.800 -0.002 0.000 1.107 213 F CA 1.033 59.016 58.000 -0.028 0.000 1.234 213 F CB -0.577 38.373 39.000 -0.083 0.000 1.002 213 F HN -0.110 nan 8.300 nan 0.000 0.472 214 V N 1.675 121.479 119.914 -0.182 0.000 2.252 214 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 214 V C 2.675 178.636 176.094 -0.222 0.000 1.056 214 V CA 2.396 64.521 62.300 -0.291 0.000 1.022 214 V CB -0.925 30.736 31.823 -0.271 0.000 0.641 214 V HN 0.355 nan 8.190 nan 0.000 0.445 215 R N -1.072 119.352 120.500 -0.127 0.000 2.094 215 R HA -0.283 4.057 4.340 -0.000 0.000 0.239 215 R C 2.217 178.469 176.300 -0.079 0.000 1.137 215 R CA 2.666 58.713 56.100 -0.088 0.000 0.943 215 R CB -0.595 29.678 30.300 -0.045 0.000 0.850 215 R HN 0.642 nan 8.270 nan 0.000 0.433 216 W N 1.102 122.265 121.300 -0.229 0.000 2.350 216 W HA -0.056 4.604 4.660 -0.000 0.000 0.289 216 W C 1.764 178.088 176.519 -0.325 0.000 1.215 216 W CA 1.803 59.009 57.345 -0.231 0.000 1.236 216 W CB -0.575 28.765 29.460 -0.200 0.000 1.130 216 W HN 0.262 nan 8.180 nan 0.000 0.541 217 G N 0.054 108.606 108.800 -0.414 0.000 2.464 217 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.214 217 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.214 217 G C 1.416 176.003 174.900 -0.521 0.000 1.218 217 G CA 1.620 46.319 45.100 -0.669 0.000 0.794 217 G HN 0.345 nan 8.290 nan 0.000 0.542 218 C N 0.530 119.620 119.300 -0.351 0.000 2.398 218 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 218 C C 3.373 178.203 174.990 -0.266 0.000 1.222 218 C CA 1.489 60.352 59.018 -0.258 0.000 1.746 218 C CB -1.079 26.553 27.740 -0.181 0.000 2.039 218 C HN 0.524 nan 8.230 nan 0.000 0.470 219 S N -0.019 115.509 115.700 -0.287 0.000 2.365 219 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 219 S C 1.966 176.366 174.600 -0.334 0.000 1.039 219 S CA 1.899 59.936 58.200 -0.271 0.000 1.033 219 S CB -0.343 62.701 63.200 -0.261 0.000 0.887 219 S HN 0.636 nan 8.310 nan 0.000 0.447 220 Q N 0.603 120.083 119.800 -0.533 0.000 2.170 220 Q HA 0.023 4.362 4.340 -0.000 0.000 0.203 220 Q C 2.278 178.125 176.000 -0.255 0.000 0.976 220 Q CA 1.281 56.797 55.803 -0.480 0.000 0.858 220 Q CB -0.567 27.703 28.738 -0.780 0.000 0.907 220 Q HN 0.672 nan 8.270 nan 0.000 0.433 221 I N 0.069 120.491 120.570 -0.248 0.000 2.142 221 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 221 I C 1.796 177.836 176.117 -0.128 0.000 1.078 221 I CA 0.669 61.872 61.300 -0.162 0.000 1.343 221 I CB -0.283 37.612 38.000 -0.176 0.000 1.046 221 I HN 0.152 nan 8.210 nan 0.000 0.405 222 L N 0.323 121.465 121.223 -0.135 0.000 2.127 222 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 222 L C 1.089 177.905 176.870 -0.090 0.000 1.089 222 L CA 1.321 56.101 54.840 -0.101 0.000 0.757 222 L CB -1.235 40.765 42.059 -0.098 0.000 0.899 222 L HN 0.224 nan 8.230 nan 0.000 0.434 223 D N 0.585 120.920 120.400 -0.107 0.000 2.346 223 D HA 0.026 4.666 4.640 -0.000 0.000 0.260 223 D C -1.947 174.308 176.300 -0.074 0.000 1.252 223 D CA -1.943 52.005 54.000 -0.088 0.000 0.895 223 D CB 1.205 41.945 40.800 -0.100 0.000 1.097 223 D HN 0.031 nan 8.370 nan 0.000 0.489 224 P HA 0.106 nan 4.420 nan 0.000 0.269 224 P C -0.308 176.963 177.300 -0.049 0.000 1.461 224 P CA 0.340 63.410 63.100 -0.050 0.000 0.809 224 P CB 0.349 32.026 31.700 -0.039 0.000 1.503 225 D N -2.877 117.490 120.400 -0.056 0.000 2.448 225 D HA 0.026 4.665 4.640 -0.000 0.000 0.256 225 D C 0.341 176.598 176.300 -0.072 0.000 1.108 225 D CA 0.314 54.282 54.000 -0.053 0.000 0.848 225 D CB 0.129 40.906 40.800 -0.040 0.000 1.281 225 D HN -0.008 nan 8.370 nan 0.000 0.509 226 S N 2.046 117.698 115.700 -0.080 0.000 2.455 226 S HA 0.160 4.630 4.470 -0.000 0.000 0.278 226 S C -1.680 172.818 174.600 -0.170 0.000 1.216 226 S CA -1.242 56.898 58.200 -0.100 0.000 1.055 226 S CB 1.440 64.606 63.200 -0.057 0.000 0.939 226 S HN -0.195 nan 8.310 nan 0.000 0.494 227 P HA -0.096 nan 4.420 nan 0.000 0.222 227 P C -0.623 176.477 177.300 -0.333 0.000 1.142 227 P CA 0.921 63.824 63.100 -0.329 0.000 0.788 227 P CB -0.063 31.390 31.700 -0.411 0.000 0.767 228 Y N 0.379 120.614 120.300 -0.107 0.000 2.650 228 Y HA 0.034 4.584 4.550 -0.000 0.000 0.342 228 Y C 1.810 177.619 175.900 -0.151 0.000 1.110 228 Y CA -0.091 57.927 58.100 -0.137 0.000 1.438 228 Y CB -0.739 37.587 38.460 -0.224 0.000 1.181 228 Y HN 0.049 nan 8.280 nan 0.000 0.526 229 I N -0.452 120.114 120.570 -0.007 0.000 4.082 229 I HA 0.690 4.860 4.170 -0.000 0.000 0.337 229 I C 0.466 176.518 176.117 -0.107 0.000 1.352 229 I CA -0.023 61.249 61.300 -0.047 0.000 1.097 229 I CB 0.298 38.287 38.000 -0.018 0.000 1.048 229 I HN 0.444 nan 8.210 nan 0.000 0.393 230 A N 1.299 124.008 122.820 -0.184 0.000 2.581 230 A HA 0.798 5.118 4.320 -0.000 0.000 0.290 230 A C -1.916 175.380 177.584 -0.480 0.000 1.119 230 A CA -0.525 51.239 52.037 -0.456 0.000 0.670 230 A CB 1.787 20.375 19.000 -0.687 0.000 1.280 230 A HN 0.244 nan 8.150 nan 0.000 0.425 231 L N 0.614 121.420 121.223 -0.694 0.000 2.617 231 L HA 0.549 4.889 4.340 -0.000 0.000 0.259 231 L C -0.253 176.379 176.870 -0.397 0.000 0.995 231 L CA 0.210 54.801 54.840 -0.415 0.000 0.899 231 L CB 1.467 43.364 42.059 -0.269 0.000 1.181 231 L HN 0.754 nan 8.230 nan 0.000 0.437 232 S N 3.380 118.905 115.700 -0.293 0.000 2.528 232 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 232 S C -0.221 174.384 174.600 0.009 0.000 1.297 232 S CA -0.225 57.944 58.200 -0.051 0.000 1.052 232 S CB -0.011 63.289 63.200 0.167 0.000 0.917 232 S HN 0.747 nan 8.310 nan 0.000 0.492 233 C N 4.259 123.554 119.300 -0.008 0.000 2.456 233 C HA 0.765 5.225 4.460 -0.000 0.000 0.325 233 C C 0.803 175.559 174.990 -0.391 0.000 1.217 233 C CA -1.163 57.747 59.018 -0.180 0.000 1.687 233 C CB 0.417 28.242 27.740 0.142 0.000 2.270 233 C HN 1.023 nan 8.230 nan 0.000 0.499 234 A N 2.184 124.421 122.820 -0.972 0.000 2.537 234 A HA 0.474 4.794 4.320 -0.000 0.000 0.260 234 A C 1.315 178.700 177.584 -0.332 0.000 1.082 234 A CA 1.078 52.639 52.037 -0.793 0.000 0.765 234 A CB -0.760 17.486 19.000 -1.257 0.000 1.019 234 A HN 2.069 nan 8.150 nan 0.000 0.507 235 G N 1.122 109.822 108.800 -0.167 0.000 2.699 235 G HA2 0.273 4.233 3.960 -0.000 0.000 0.198 235 G HA3 0.273 4.233 3.960 -0.000 0.000 0.198 235 G C 1.242 176.167 174.900 0.042 0.000 1.033 235 G CA 0.905 46.031 45.100 0.043 0.000 0.728 235 G HN 2.488 nan 8.290 nan 0.000 0.484 236 G N 0.076 108.892 108.800 0.026 0.000 3.514 236 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.197 236 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.197 236 G C 0.035 175.017 174.900 0.135 0.000 1.098 236 G CA 0.489 45.637 45.100 0.080 0.000 0.884 236 G HN 1.050 nan 8.290 nan 0.000 0.433 237 N N 1.254 120.026 118.700 0.120 0.000 2.132 237 N HA 0.170 4.910 4.740 -0.000 0.000 0.280 237 N C -0.386 175.244 175.510 0.201 0.000 1.318 237 N CA 0.666 53.804 53.050 0.147 0.000 0.822 237 N CB 0.172 38.729 38.487 0.116 0.000 1.058 237 N HN 0.432 nan 8.380 nan 0.000 0.489 238 W N 5.931 127.244 121.300 0.022 0.000 2.417 238 W HA 0.516 5.176 4.660 -0.000 0.000 0.315 238 W C -1.436 175.082 176.519 -0.003 0.000 1.045 238 W CA -0.647 56.697 57.345 -0.001 0.000 1.221 238 W CB 0.477 29.933 29.460 -0.006 0.000 1.309 238 W HN 0.333 nan 8.180 nan 0.000 0.453 239 I N 6.134 126.459 120.570 -0.409 0.000 2.362 239 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 239 I C 0.373 176.244 176.117 -0.410 0.000 0.994 239 I CA -0.188 60.944 61.300 -0.280 0.000 1.158 239 I CB 2.245 40.137 38.000 -0.181 0.000 1.315 239 I HN 0.255 nan 8.210 nan 0.000 0.451 240 T N 3.374 117.822 114.554 -0.177 0.000 2.910 240 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 240 T C 1.176 175.838 174.700 -0.063 0.000 1.050 240 T CA 0.205 62.239 62.100 -0.112 0.000 1.011 240 T CB 1.760 70.671 68.868 0.071 0.000 1.195 240 T HN 0.615 nan 8.240 nan 0.000 0.540 241 A N 1.098 123.889 122.820 -0.048 0.000 1.940 241 A HA -0.080 4.240 4.320 -0.000 0.000 0.221 241 A C 1.056 178.625 177.584 -0.025 0.000 1.190 241 A CA 2.021 54.032 52.037 -0.044 0.000 0.647 241 A CB -0.683 18.299 19.000 -0.031 0.000 0.821 241 A HN 0.822 nan 8.150 nan 0.000 0.457 242 E N 0.483 120.682 120.200 -0.000 0.000 2.261 242 E HA 0.342 4.692 4.350 -0.000 0.000 0.239 242 E C -1.333 175.279 176.600 0.020 0.000 0.991 242 E CA -0.269 56.136 56.400 0.008 0.000 0.847 242 E CB -0.056 29.654 29.700 0.017 0.000 1.223 242 E HN 0.086 nan 8.360 nan 0.000 0.446 243 T N 3.225 117.783 114.554 0.007 0.000 2.985 243 T HA 0.130 4.480 4.350 -0.000 0.000 0.315 243 T C 0.405 175.109 174.700 0.008 0.000 1.001 243 T CA -0.647 61.463 62.100 0.017 0.000 1.016 243 T CB 1.384 70.258 68.868 0.010 0.000 0.993 243 T HN 0.226 nan 8.240 nan 0.000 0.454 244 E N 2.928 123.137 120.200 0.014 0.000 2.336 244 E HA -0.225 4.125 4.350 -0.000 0.000 0.247 244 E C 0.897 177.499 176.600 0.003 0.000 0.953 244 E CA 1.807 58.213 56.400 0.010 0.000 0.997 244 E CB -0.586 29.123 29.700 0.016 0.000 0.972 244 E HN 0.766 nan 8.360 nan 0.000 0.542 245 A N 0.948 123.772 122.820 0.008 0.000 2.394 245 A HA 0.474 4.794 4.320 -0.000 0.000 0.333 245 A C -2.299 175.287 177.584 0.004 0.000 1.397 245 A CA -1.519 50.521 52.037 0.004 0.000 0.884 245 A CB 0.673 19.678 19.000 0.009 0.000 1.147 245 A HN 0.046 nan 8.150 nan 0.000 0.505 246 P HA 0.141 nan 4.420 nan 0.000 0.246 246 P C 0.163 177.458 177.300 -0.008 0.000 1.675 246 P CA 0.688 63.778 63.100 -0.016 0.000 0.908 246 P CB 0.426 32.100 31.700 -0.043 0.000 1.890 247 E N 0.052 120.258 120.200 0.010 0.000 2.175 247 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 247 E C 1.246 177.872 176.600 0.044 0.000 0.934 247 E CA 0.693 57.104 56.400 0.019 0.000 0.870 247 E CB -0.416 29.295 29.700 0.019 0.000 0.838 247 E HN 0.142 nan 8.360 nan 0.000 0.474 248 E N 1.039 121.272 120.200 0.055 0.000 2.533 248 E HA -0.052 4.298 4.350 -0.000 0.000 0.203 248 E C 1.410 178.076 176.600 0.111 0.000 1.101 248 E CA 0.616 57.065 56.400 0.082 0.000 0.894 248 E CB -0.454 29.291 29.700 0.075 0.000 0.843 248 E HN 0.285 nan 8.360 nan 0.000 0.552 249 A N 0.679 123.557 122.820 0.097 0.000 1.917 249 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 249 A C 1.488 179.219 177.584 0.244 0.000 1.182 249 A CA 1.045 53.163 52.037 0.135 0.000 0.633 249 A CB -0.199 18.834 19.000 0.055 0.000 0.819 249 A HN 0.299 nan 8.150 nan 0.000 0.448 250 I N 0.377 121.063 120.570 0.194 0.000 3.004 250 I HA 0.086 4.256 4.170 -0.000 0.000 0.328 250 I C 0.421 176.717 176.117 0.298 0.000 1.296 250 I CA -0.237 61.233 61.300 0.283 0.000 1.005 250 I CB 0.503 38.624 38.000 0.203 0.000 1.928 250 I HN 0.161 nan 8.210 nan 0.000 0.545 251 S N 1.757 117.603 115.700 0.244 0.000 2.643 251 S HA -0.072 4.398 4.470 -0.000 0.000 0.329 251 S C 1.218 175.971 174.600 0.255 0.000 1.193 251 S CA -0.208 58.110 58.200 0.198 0.000 1.293 251 S CB -0.099 63.186 63.200 0.143 0.000 1.205 251 S HN 0.383 nan 8.310 nan 0.000 0.550 252 D N 3.724 124.296 120.400 0.287 0.000 2.244 252 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 252 D C 1.591 178.082 176.300 0.318 0.000 1.006 252 D CA 1.026 55.245 54.000 0.365 0.000 0.888 252 D CB -0.179 40.754 40.800 0.222 0.000 0.912 252 D HN 0.583 nan 8.370 nan 0.000 0.452 253 L N 0.243 121.580 121.223 0.189 0.000 2.261 253 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 253 L C 2.001 178.919 176.870 0.080 0.000 1.114 253 L CA 1.382 56.292 54.840 0.117 0.000 0.777 253 L CB -0.717 41.383 42.059 0.069 0.000 0.910 253 L HN 0.007 nan 8.230 nan 0.000 0.440 254 A N -0.863 122.015 122.820 0.097 0.000 1.865 254 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 254 A C 2.026 179.581 177.584 -0.048 0.000 1.191 254 A CA 1.792 53.818 52.037 -0.019 0.000 0.623 254 A CB -1.275 17.635 19.000 -0.151 0.000 0.826 254 A HN 0.667 nan 8.150 nan 0.000 0.444 255 W N -0.034 121.339 121.300 0.122 0.000 2.747 255 W HA -0.018 4.642 4.660 -0.000 0.000 0.244 255 W C 1.922 178.469 176.519 0.046 0.000 1.270 255 W CA 1.379 58.788 57.345 0.107 0.000 1.333 255 W CB -0.108 29.428 29.460 0.126 0.000 1.139 255 W HN 0.525 nan 8.180 nan 0.000 0.662 256 K N 0.328 120.816 120.400 0.146 0.000 2.365 256 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 256 K C 1.630 178.198 176.600 -0.053 0.000 1.079 256 K CA 0.404 56.732 56.287 0.069 0.000 0.979 256 K CB 0.309 32.848 32.500 0.064 0.000 0.929 256 K HN -0.067 nan 8.250 nan 0.000 0.523 257 K N -0.467 119.803 120.400 -0.217 0.000 2.352 257 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 257 K C -0.462 175.742 176.600 -0.660 0.000 1.038 257 K CA 0.303 56.306 56.287 -0.473 0.000 1.023 257 K CB 0.543 32.625 32.500 -0.697 0.000 0.840 257 K HN 0.163 nan 8.250 nan 0.000 0.519 258 H N 0.634 119.646 119.070 -0.096 0.000 2.823 258 H HA 0.191 4.746 4.556 -0.000 0.000 0.332 258 H C -0.677 174.625 175.328 -0.042 0.000 0.980 258 H CA -0.787 55.183 56.048 -0.131 0.000 1.286 258 H CB 1.361 31.001 29.762 -0.204 0.000 1.541 258 H HN -0.041 nan 8.280 nan 0.000 0.521 262 A N 1.172 123.535 122.820 -0.762 0.000 2.423 262 A HA 0.926 5.246 4.320 -0.000 0.000 0.304 262 A C -1.746 175.212 177.584 -1.042 0.000 1.104 262 A CA -0.544 51.112 52.037 -0.635 0.000 0.757 262 A CB 1.626 20.306 19.000 -0.533 0.000 1.313 262 A HN 0.433 nan 8.150 nan 0.000 0.423 263 W N 1.612 122.534 121.300 -0.629 0.000 3.042 263 W HA 0.366 5.026 4.660 -0.000 0.000 0.337 263 W C -1.119 175.076 176.519 -0.540 0.000 1.086 263 W CA -0.289 56.809 57.345 -0.412 0.000 1.236 263 W CB 1.612 31.078 29.460 0.010 0.000 1.381 263 W HN 0.704 nan 8.180 nan 0.000 0.472 264 H N 4.343 123.480 119.070 0.111 0.000 2.638 264 H HA 0.300 4.856 4.556 -0.000 0.000 0.317 264 H C -0.216 175.149 175.328 0.062 0.000 1.006 264 H CA -0.634 55.451 56.048 0.063 0.000 1.222 264 H CB 2.323 32.045 29.762 -0.066 0.000 1.419 264 H HN 0.148 nan 8.280 nan 0.000 0.489 265 L N 5.765 127.127 121.223 0.231 0.000 2.356 265 L HA 0.251 4.591 4.340 -0.000 0.000 0.282 265 L C 0.074 177.073 176.870 0.214 0.000 1.132 265 L CA -0.343 54.541 54.840 0.074 0.000 0.923 265 L CB -0.241 41.748 42.059 -0.115 0.000 1.278 265 L HN 0.453 nan 8.230 nan 0.000 0.436 266 I N 2.515 123.144 120.570 0.098 0.000 2.638 266 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 266 I C 0.869 177.061 176.117 0.125 0.000 1.088 266 I CA 0.053 61.422 61.300 0.116 0.000 1.397 266 I CB 1.434 39.441 38.000 0.011 0.000 1.414 266 I HN 0.488 nan 8.210 nan 0.000 0.566 267 T N 1.260 115.879 114.554 0.108 0.000 2.907 267 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 267 T C 0.743 175.467 174.700 0.040 0.000 1.066 267 T CA -0.231 61.886 62.100 0.027 0.000 1.012 267 T CB 1.718 70.551 68.868 -0.058 0.000 1.184 267 T HN 0.596 nan 8.240 nan 0.000 0.522 268 A N 1.668 124.495 122.820 0.012 0.000 1.859 268 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 268 A C 1.773 179.382 177.584 0.041 0.000 1.209 268 A CA 2.298 54.351 52.037 0.027 0.000 0.639 268 A CB -1.383 17.620 19.000 0.006 0.000 0.835 268 A HN 1.005 nan 8.150 nan 0.000 0.450 269 D N -0.995 119.424 120.400 0.032 0.000 2.338 269 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 269 D C 1.060 177.403 176.300 0.072 0.000 1.095 269 D CA 0.833 54.860 54.000 0.045 0.000 0.888 269 D CB -1.158 39.663 40.800 0.037 0.000 0.899 269 D HN 1.041 nan 8.370 nan 0.000 0.525 270 G N 1.034 109.886 108.800 0.087 0.000 2.273 270 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 270 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 270 G C 0.365 175.366 174.900 0.170 0.000 1.047 270 G CA -0.060 45.112 45.100 0.121 0.000 0.869 270 G HN 0.354 nan 8.290 nan 0.000 0.502 271 Q N -0.183 119.725 119.800 0.180 0.000 2.206 271 Q HA 0.342 4.682 4.340 -0.000 0.000 0.265 271 Q C 1.503 177.680 176.000 0.295 0.000 0.866 271 Q CA 0.383 56.360 55.803 0.289 0.000 1.073 271 Q CB 0.493 29.353 28.738 0.204 0.000 1.165 271 Q HN 0.600 nan 8.270 nan 0.000 0.465 272 G N 0.522 109.512 108.800 0.316 0.000 2.481 272 G HA2 0.461 4.420 3.960 -0.000 0.000 0.251 272 G HA3 0.461 4.420 3.960 -0.000 0.000 0.251 272 G C -0.106 175.078 174.900 0.472 0.000 1.492 272 G CA -0.353 45.002 45.100 0.426 0.000 1.060 272 G HN 0.268 nan 8.290 nan 0.000 0.553 273 I N -0.521 120.315 120.570 0.444 0.000 2.499 273 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 273 I C -0.627 175.667 176.117 0.294 0.000 1.048 273 I CA -0.378 61.139 61.300 0.363 0.000 1.062 273 I CB 2.535 40.742 38.000 0.346 0.000 1.238 273 I HN 0.239 nan 8.210 nan 0.000 0.426 274 T N 6.875 121.533 114.554 0.173 0.000 2.824 274 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 274 T C -0.656 173.924 174.700 -0.200 0.000 0.995 274 T CA -0.349 61.779 62.100 0.046 0.000 1.009 274 T CB 1.498 70.463 68.868 0.162 0.000 0.955 274 T HN 0.351 nan 8.240 nan 0.000 0.452 275 L N 4.400 125.409 121.223 -0.357 0.000 2.356 275 L HA 0.799 5.139 4.340 -0.000 0.000 0.277 275 L C -1.380 175.379 176.870 -0.185 0.000 0.996 275 L CA -0.648 53.933 54.840 -0.432 0.000 0.822 275 L CB 1.238 42.744 42.059 -0.921 0.000 1.256 275 L HN 0.388 nan 8.230 nan 0.000 0.413 276 V N 3.697 123.562 119.914 -0.082 0.000 2.540 276 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 276 V C -0.467 175.746 176.094 0.197 0.000 1.035 276 V CA -0.693 61.668 62.300 0.101 0.000 0.873 276 V CB 1.789 33.757 31.823 0.242 0.000 0.992 276 V HN 0.777 nan 8.190 nan 0.000 0.428 277 N N 3.868 122.712 118.700 0.241 0.000 2.645 277 N HA 0.281 5.021 4.740 -0.000 0.000 0.233 277 N C 1.032 176.669 175.510 0.212 0.000 1.058 277 N CA -0.496 52.716 53.050 0.271 0.000 0.942 277 N CB 0.519 39.269 38.487 0.437 0.000 1.210 277 N HN 0.745 nan 8.380 nan 0.000 0.512 278 I N 0.226 120.876 120.570 0.133 0.000 3.083 278 I HA 0.214 4.383 4.170 -0.000 0.000 0.273 278 I C 1.104 177.246 176.117 0.041 0.000 1.297 278 I CA 0.197 61.508 61.300 0.018 0.000 1.452 278 I CB -1.029 36.873 38.000 -0.163 0.000 1.078 278 I HN 0.479 nan 8.210 nan 0.000 0.484 279 G N 1.201 110.076 108.800 0.125 0.000 2.598 279 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 279 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 279 G C -0.454 174.493 174.900 0.077 0.000 1.302 279 G CA -0.155 45.032 45.100 0.145 0.000 0.903 279 G HN 0.284 nan 8.290 nan 0.000 0.575 280 V N 1.073 121.035 119.914 0.080 0.000 2.555 280 V HA 0.859 4.979 4.120 -0.000 0.000 0.302 280 V C 0.823 176.934 176.094 0.028 0.000 1.038 280 V CA 0.997 63.328 62.300 0.052 0.000 0.887 280 V CB 0.960 32.841 31.823 0.097 0.000 0.991 280 V HN 2.768 nan 8.190 nan 0.000 0.434 281 G N 5.505 114.306 108.800 0.002 0.000 2.653 281 G HA2 0.044 4.004 3.960 -0.000 0.000 0.656 281 G HA3 0.044 4.004 3.960 -0.000 0.000 0.656 281 G C -2.718 172.154 174.900 -0.048 0.000 1.419 281 G CA -0.466 44.631 45.100 -0.004 0.000 0.862 281 G HN 0.502 nan 8.290 nan 0.000 0.639 282 P HA -0.024 nan 4.420 nan 0.000 0.218 282 P C 2.095 179.344 177.300 -0.085 0.000 1.149 282 P CA 1.717 64.767 63.100 -0.084 0.000 0.817 282 P CB 0.200 31.860 31.700 -0.068 0.000 0.785 283 S N -0.565 115.107 115.700 -0.048 0.000 2.374 283 S HA -0.238 4.231 4.470 -0.000 0.000 0.227 283 S C 1.848 176.399 174.600 -0.083 0.000 1.037 283 S CA 1.567 59.743 58.200 -0.041 0.000 1.024 283 S CB -1.281 61.913 63.200 -0.010 0.000 0.861 283 S HN 0.345 nan 8.310 nan 0.000 0.456 284 N N 0.996 119.635 118.700 -0.100 0.000 2.171 284 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 284 N C 2.021 177.399 175.510 -0.220 0.000 1.021 284 N CA 0.850 53.810 53.050 -0.151 0.000 0.854 284 N CB -0.212 38.206 38.487 -0.115 0.000 0.994 284 N HN 0.434 nan 8.380 nan 0.000 0.426 285 A N 1.724 124.400 122.820 -0.240 0.000 1.933 285 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 285 A C 2.075 179.459 177.584 -0.334 0.000 1.175 285 A CA 1.307 53.124 52.037 -0.366 0.000 0.628 285 A CB -0.406 18.384 19.000 -0.350 0.000 0.814 285 A HN 0.230 nan 8.150 nan 0.000 0.444 286 K N -0.875 119.397 120.400 -0.213 0.000 2.001 286 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 286 K C 2.046 178.560 176.600 -0.144 0.000 1.048 286 K CA 1.849 58.049 56.287 -0.144 0.000 0.932 286 K CB -0.454 31.998 32.500 -0.080 0.000 0.715 286 K HN 0.394 nan 8.250 nan 0.000 0.437 287 T N 1.886 116.348 114.554 -0.154 0.000 2.665 287 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 287 T C 1.800 176.388 174.700 -0.187 0.000 1.035 287 T CA 1.649 63.652 62.100 -0.162 0.000 1.151 287 T CB -0.273 68.481 68.868 -0.189 0.000 0.862 287 T HN 0.231 nan 8.240 nan 0.000 0.438 288 I N 0.660 121.100 120.570 -0.216 0.000 2.226 288 I HA -0.132 4.037 4.170 -0.000 0.000 0.245 288 I C 2.401 178.430 176.117 -0.145 0.000 1.100 288 I CA 0.950 62.168 61.300 -0.137 0.000 1.374 288 I CB -0.496 37.383 38.000 -0.201 0.000 1.057 288 I HN 0.308 nan 8.210 nan 0.000 0.413 289 C N 0.330 119.465 119.300 -0.274 0.000 2.440 289 C HA -0.120 4.340 4.460 -0.000 0.000 0.278 289 C C 2.381 177.332 174.990 -0.065 0.000 1.295 289 C CA 0.700 59.585 59.018 -0.221 0.000 1.738 289 C CB -1.236 26.372 27.740 -0.220 0.000 1.987 289 C HN 0.511 nan 8.230 nan 0.000 0.492 290 D N -0.083 120.234 120.400 -0.139 0.000 2.158 290 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 290 D C 1.928 177.913 176.300 -0.525 0.000 0.995 290 D CA 1.403 55.225 54.000 -0.296 0.000 0.846 290 D CB -0.319 40.278 40.800 -0.338 0.000 0.941 290 D HN 0.636 nan 8.370 nan 0.000 0.456 291 H N -0.781 118.211 119.070 -0.130 0.000 2.388 291 H HA 0.058 4.614 4.556 -0.000 0.000 0.304 291 H C 2.082 177.285 175.328 -0.207 0.000 1.049 291 H CA 0.061 56.005 56.048 -0.174 0.000 1.371 291 H CB -0.608 29.106 29.762 -0.079 0.000 1.436 291 H HN 0.062 nan 8.280 nan 0.000 0.544 292 L N 1.792 123.028 121.223 0.022 0.000 2.187 292 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 292 L C 2.338 179.268 176.870 0.099 0.000 1.100 292 L CA 1.457 56.339 54.840 0.070 0.000 0.765 292 L CB -0.872 41.336 42.059 0.247 0.000 0.904 292 L HN 0.193 nan 8.230 nan 0.000 0.437 293 A N -0.839 121.981 122.820 -0.001 0.000 1.933 293 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 293 A C 2.275 179.701 177.584 -0.263 0.000 1.175 293 A CA 1.882 53.851 52.037 -0.113 0.000 0.628 293 A CB -1.221 17.416 19.000 -0.605 0.000 0.814 293 A HN 0.500 nan 8.150 nan 0.000 0.444 294 V N -2.194 117.409 119.914 -0.517 0.000 2.913 294 V HA -0.058 4.062 4.120 -0.000 0.000 0.260 294 V C 1.767 177.804 176.094 -0.095 0.000 1.098 294 V CA 1.743 63.772 62.300 -0.451 0.000 1.121 294 V CB -0.793 30.735 31.823 -0.493 0.000 0.714 294 V HN 0.442 nan 8.190 nan 0.000 0.487 295 L N -0.181 120.989 121.223 -0.089 0.000 2.591 295 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 295 L C 0.798 177.600 176.870 -0.113 0.000 1.133 295 L CA -0.211 54.593 54.840 -0.060 0.000 0.880 295 L CB -0.325 41.647 42.059 -0.146 0.000 1.033 295 L HN 0.307 nan 8.230 nan 0.000 0.450 296 R N -0.964 119.460 120.500 -0.127 0.000 3.022 296 R HA -0.152 4.188 4.340 -0.000 0.000 0.248 296 R C -2.301 173.908 176.300 -0.152 0.000 0.874 296 R CA 0.048 56.041 56.100 -0.178 0.000 0.626 296 R CB -2.018 28.051 30.300 -0.386 0.000 1.255 296 R HN 0.228 nan 8.270 nan 0.000 0.496 297 P HA 0.089 nan 4.420 nan 0.000 0.273 297 P C 0.636 177.828 177.300 -0.180 0.000 1.250 297 P CA -0.383 62.646 63.100 -0.117 0.000 0.793 297 P CB 0.580 32.273 31.700 -0.012 0.000 1.011 298 D N -0.996 119.241 120.400 -0.272 0.000 2.327 298 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 298 D C 0.003 176.136 176.300 -0.279 0.000 0.989 298 D CA 0.867 54.731 54.000 -0.227 0.000 0.873 298 D CB 0.698 41.227 40.800 -0.452 0.000 0.955 298 D HN 0.051 nan 8.370 nan 0.000 0.515 299 V N 0.650 120.412 119.914 -0.254 0.000 2.946 299 V HA 0.344 4.464 4.120 -0.000 0.000 0.258 299 V C -2.153 173.957 176.094 0.026 0.000 1.726 299 V CA -0.940 61.259 62.300 -0.167 0.000 0.940 299 V CB 1.295 33.083 31.823 -0.058 0.000 1.309 299 V HN 0.137 nan 8.190 nan 0.000 0.458 300 W N 6.457 127.790 121.300 0.054 0.000 2.785 300 W HA 0.911 5.571 4.660 -0.000 0.000 0.333 300 W C -1.835 174.736 176.519 0.086 0.000 1.062 300 W CA -1.382 55.956 57.345 -0.013 0.000 1.233 300 W CB 0.833 30.279 29.460 -0.023 0.000 1.413 300 W HN 0.512 nan 8.180 nan 0.000 0.489 304 G N 4.092 112.835 108.800 -0.094 0.000 2.682 304 G HA2 0.642 4.602 3.960 -0.000 0.000 0.303 304 G HA3 0.642 4.602 3.960 -0.000 0.000 0.303 304 G C -1.118 173.973 174.900 0.317 0.000 1.341 304 G CA -0.587 44.492 45.100 -0.034 0.000 0.784 304 G HN 0.665 nan 8.290 nan 0.000 0.497 305 H N -2.236 117.024 119.070 0.316 0.000 2.508 305 H HA 0.790 5.346 4.556 -0.000 0.000 0.358 305 H C 0.490 175.848 175.328 0.051 0.000 1.212 305 H CA -0.679 55.468 56.048 0.165 0.000 1.356 305 H CB 1.262 30.979 29.762 -0.075 0.000 1.525 305 H HN 1.075 nan 8.280 nan 0.000 0.578 306 C N -0.229 119.196 119.300 0.208 0.000 3.295 306 C HA 0.869 5.329 4.460 -0.000 0.000 0.341 306 C C 0.231 175.273 174.990 0.086 0.000 1.418 306 C CA -0.466 58.634 59.018 0.137 0.000 1.240 306 C CB 1.023 28.802 27.740 0.065 0.000 1.562 306 C HN 1.260 nan 8.230 nan 0.000 0.457 307 G N 0.106 108.954 108.800 0.081 0.000 2.356 307 G HA2 0.632 4.592 3.960 -0.000 0.000 0.322 307 G HA3 0.632 4.592 3.960 -0.000 0.000 0.322 307 G C 0.066 174.998 174.900 0.054 0.000 1.125 307 G CA 0.063 45.217 45.100 0.089 0.000 0.885 307 G HN 1.592 nan 8.290 nan 0.000 0.467 308 G N 0.612 109.440 108.800 0.045 0.000 2.339 308 G HA2 0.438 4.398 3.960 -0.000 0.000 0.287 308 G HA3 0.438 4.398 3.960 -0.000 0.000 0.287 308 G C 0.678 175.629 174.900 0.084 0.000 1.163 308 G CA -0.577 44.538 45.100 0.025 0.000 0.872 308 G HN 0.553 nan 8.290 nan 0.000 0.464 309 L N 1.643 122.911 121.223 0.075 0.000 2.590 309 L HA 0.277 4.617 4.340 -0.000 0.000 0.227 309 L C 0.932 177.921 176.870 0.197 0.000 1.099 309 L CA -0.116 54.816 54.840 0.154 0.000 0.872 309 L CB -0.091 42.035 42.059 0.112 0.000 1.088 309 L HN 0.239 nan 8.230 nan 0.000 0.479 310 R N 0.979 121.531 120.500 0.088 0.000 2.349 310 R HA 0.099 4.439 4.340 -0.000 0.000 0.299 310 R C 1.009 177.260 176.300 -0.083 0.000 1.027 310 R CA -0.282 55.852 56.100 0.056 0.000 0.958 310 R CB 1.293 31.596 30.300 0.005 0.000 1.047 310 R HN 0.069 nan 8.270 nan 0.000 0.468 311 E N 1.129 121.273 120.200 -0.092 0.000 2.153 311 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 311 E C 0.845 177.288 176.600 -0.261 0.000 0.988 311 E CA 1.853 58.010 56.400 -0.405 0.000 0.811 311 E CB -0.232 29.417 29.700 -0.085 0.000 0.746 311 E HN 0.504 nan 8.360 nan 0.000 0.466 312 S N -0.553 115.069 115.700 -0.129 0.000 2.595 312 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 312 S C 0.696 175.225 174.600 -0.119 0.000 0.974 312 S CA 0.096 58.234 58.200 -0.104 0.000 0.942 312 S CB -0.461 62.703 63.200 -0.059 0.000 0.766 312 S HN 0.317 nan 8.310 nan 0.000 0.536 313 Q N 0.914 120.627 119.800 -0.144 0.000 2.259 313 Q HA 0.688 5.027 4.340 -0.000 0.000 0.249 313 Q C -0.557 175.348 176.000 -0.160 0.000 0.914 313 Q CA -0.344 55.381 55.803 -0.131 0.000 0.904 313 Q CB 1.501 30.176 28.738 -0.105 0.000 1.213 313 Q HN 0.474 nan 8.270 nan 0.000 0.428 314 A N 2.830 125.559 122.820 -0.152 0.000 2.365 314 A HA 0.506 4.826 4.320 -0.000 0.000 0.318 314 A C -0.379 177.112 177.584 -0.156 0.000 1.091 314 A CA -0.799 51.130 52.037 -0.180 0.000 0.763 314 A CB 0.710 19.584 19.000 -0.210 0.000 1.248 314 A HN 0.785 nan 8.150 nan 0.000 0.442 315 I N 1.713 122.198 120.570 -0.141 0.000 2.826 315 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 315 I C 1.491 177.591 176.117 -0.029 0.000 1.213 315 I CA 2.092 63.358 61.300 -0.056 0.000 1.436 315 I CB 0.273 38.279 38.000 0.010 0.000 1.348 315 I HN 1.127 nan 8.210 nan 0.000 0.570 316 G N 4.050 112.842 108.800 -0.013 0.000 2.218 316 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 316 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 316 G C 0.058 174.722 174.900 -0.393 0.000 0.994 316 G CA -0.412 44.636 45.100 -0.087 0.000 0.637 316 G HN 0.570 nan 8.290 nan 0.000 0.505 317 D N -0.068 120.139 120.400 -0.322 0.000 2.363 317 D HA 0.549 5.189 4.640 -0.000 0.000 0.240 317 D C 0.221 176.216 176.300 -0.508 0.000 1.236 317 D CA 0.367 54.129 54.000 -0.396 0.000 0.927 317 D CB 0.301 40.988 40.800 -0.189 0.000 1.150 317 D HN 0.207 nan 8.370 nan 0.000 0.458 318 Y N -1.003 119.277 120.300 -0.034 0.000 2.528 318 Y HA 0.534 5.084 4.550 -0.000 0.000 0.335 318 Y C 0.094 175.986 175.900 -0.014 0.000 1.093 318 Y CA -0.975 57.103 58.100 -0.037 0.000 1.134 318 Y CB 1.441 39.885 38.460 -0.026 0.000 1.253 318 Y HN -0.084 nan 8.280 nan 0.000 0.478 319 V N 3.313 123.340 119.914 0.188 0.000 2.525 319 V HA 0.312 4.431 4.120 -0.000 0.000 0.299 319 V C -1.274 174.882 176.094 0.103 0.000 1.034 319 V CA -0.746 61.611 62.300 0.094 0.000 0.863 319 V CB 1.895 33.745 31.823 0.046 0.000 0.999 319 V HN 0.515 nan 8.190 nan 0.000 0.423 320 L N 5.213 126.477 121.223 0.068 0.000 2.264 320 L HA 0.819 5.159 4.340 -0.000 0.000 0.287 320 L C 0.621 177.491 176.870 -0.000 0.000 1.039 320 L CA -0.104 54.779 54.840 0.072 0.000 0.829 320 L CB 0.873 42.998 42.059 0.111 0.000 1.211 320 L HN 0.782 nan 8.230 nan 0.000 0.427 321 A N 3.807 126.627 122.820 -0.001 0.000 2.492 321 A HA 0.308 4.628 4.320 -0.000 0.000 0.254 321 A C 0.493 178.031 177.584 -0.076 0.000 1.091 321 A CA 0.284 52.247 52.037 -0.123 0.000 0.768 321 A CB -0.235 18.630 19.000 -0.225 0.000 1.028 321 A HN 0.944 nan 8.150 nan 0.000 0.498 322 H N 0.542 119.473 119.070 -0.232 0.000 2.784 322 H HA 0.627 5.183 4.556 -0.000 0.000 0.273 322 H C -0.191 175.013 175.328 -0.207 0.000 1.112 322 H CA 0.002 55.953 56.048 -0.161 0.000 1.162 322 H CB -0.480 29.224 29.762 -0.096 0.000 1.586 322 H HN 1.092 nan 8.280 nan 0.000 0.548 323 A N -0.126 122.555 122.820 -0.233 0.000 2.522 323 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 323 A C -2.261 175.005 177.584 -0.530 0.000 1.039 323 A CA -0.867 50.980 52.037 -0.316 0.000 0.643 323 A CB 0.578 19.422 19.000 -0.260 0.000 1.310 323 A HN 0.153 nan 8.150 nan 0.000 0.436 324 Y N -0.944 119.339 120.300 -0.029 0.000 2.504 324 Y HA 0.606 5.155 4.550 -0.000 0.000 0.344 324 Y C -0.476 175.370 175.900 -0.090 0.000 1.023 324 Y CA -0.660 57.404 58.100 -0.059 0.000 1.020 324 Y CB 2.149 40.565 38.460 -0.073 0.000 1.282 324 Y HN 0.651 nan 8.280 nan 0.000 0.454 325 L N 3.875 125.117 121.223 0.031 0.000 2.259 325 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 325 L C -0.234 176.610 176.870 -0.044 0.000 1.051 325 L CA -0.594 54.226 54.840 -0.033 0.000 0.824 325 L CB 0.427 42.425 42.059 -0.100 0.000 1.206 325 L HN 0.547 nan 8.230 nan 0.000 0.429 326 R N 3.526 123.996 120.500 -0.050 0.000 3.247 326 R HA 0.118 4.458 4.340 -0.000 0.000 0.212 326 R C -0.434 175.771 176.300 -0.158 0.000 1.604 326 R CA 0.030 56.068 56.100 -0.103 0.000 1.279 326 R CB -0.208 30.027 30.300 -0.109 0.000 1.277 326 R HN 0.561 nan 8.270 nan 0.000 0.669 327 D N 0.983 121.270 120.400 -0.188 0.000 2.561 327 D HA -0.040 4.600 4.640 -0.000 0.000 0.232 327 D C 0.399 176.399 176.300 -0.499 0.000 1.198 327 D CA 0.258 54.074 54.000 -0.307 0.000 0.826 327 D CB 0.535 41.256 40.800 -0.132 0.000 0.992 327 D HN 0.463 nan 8.370 nan 0.000 0.490 328 D N -1.164 119.001 120.400 -0.392 0.000 2.333 328 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 328 D C 1.019 177.176 176.300 -0.238 0.000 0.984 328 D CA 0.440 54.272 54.000 -0.280 0.000 0.873 328 D CB -0.083 40.612 40.800 -0.175 0.000 0.935 328 D HN 0.110 nan 8.370 nan 0.000 0.521 329 H N -0.732 118.326 119.070 -0.021 0.000 5.197 329 H HA -0.226 4.330 4.556 -0.000 0.000 0.082 329 H C 1.849 177.165 175.328 -0.020 0.000 0.552 329 H CA 1.499 57.538 56.048 -0.014 0.000 1.126 329 H CB -1.604 28.159 29.762 0.000 0.000 0.581 329 H HN 0.269 nan 8.280 nan 0.000 0.658 330 V N 1.517 121.474 119.914 0.071 0.000 2.546 330 V HA -0.176 3.944 4.120 -0.000 0.000 0.254 330 V C 2.121 178.219 176.094 0.005 0.000 1.076 330 V CA 2.362 64.680 62.300 0.031 0.000 1.087 330 V CB -0.372 31.448 31.823 -0.005 0.000 0.674 330 V HN 0.367 nan 8.190 nan 0.000 0.470 331 L N -0.901 120.310 121.223 -0.020 0.000 2.906 331 L HA 0.223 4.563 4.340 -0.000 0.000 0.255 331 L C 1.536 178.393 176.870 -0.021 0.000 1.166 331 L CA -0.072 54.750 54.840 -0.031 0.000 0.977 331 L CB 0.127 42.142 42.059 -0.072 0.000 1.313 331 L HN 0.215 nan 8.230 nan 0.000 0.549 332 D N 1.252 121.654 120.400 0.003 0.000 2.149 332 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 332 D C 2.186 178.493 176.300 0.012 0.000 0.990 332 D CA 1.480 55.487 54.000 0.012 0.000 0.839 332 D CB 0.160 40.989 40.800 0.049 0.000 0.948 332 D HN 0.342 nan 8.370 nan 0.000 0.460 333 A N 0.576 123.406 122.820 0.017 0.000 1.841 333 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 333 A C 2.430 180.021 177.584 0.013 0.000 1.199 333 A CA 2.531 54.578 52.037 0.016 0.000 0.621 333 A CB -1.086 17.926 19.000 0.020 0.000 0.835 333 A HN 0.234 nan 8.150 nan 0.000 0.445 334 V N -3.681 116.239 119.914 0.010 0.000 2.970 334 V HA 0.217 4.337 4.120 -0.000 0.000 0.260 334 V C 0.747 176.844 176.094 0.004 0.000 1.100 334 V CA 1.412 63.717 62.300 0.009 0.000 1.122 334 V CB -0.454 31.373 31.823 0.006 0.000 0.721 334 V HN 0.423 nan 8.190 nan 0.000 0.483 335 L N 1.417 122.635 121.223 -0.007 0.000 2.534 335 L HA 0.654 4.994 4.340 -0.000 0.000 0.259 335 L C -2.873 173.982 176.870 -0.025 0.000 1.108 335 L CA -1.884 52.947 54.840 -0.014 0.000 0.905 335 L CB 1.326 43.362 42.059 -0.038 0.000 1.138 335 L HN -0.006 nan 8.230 nan 0.000 0.475 336 P HA 0.064 nan 4.420 nan 0.000 0.263 336 P C -2.086 175.198 177.300 -0.026 0.000 1.168 336 P CA -0.551 62.543 63.100 -0.009 0.000 0.759 336 P CB 0.189 31.890 31.700 0.003 0.000 0.782 337 P HA -0.161 nan 4.420 nan 0.000 0.226 337 P C 0.644 177.925 177.300 -0.033 0.000 1.146 337 P CA 1.316 64.395 63.100 -0.034 0.000 0.773 337 P CB -0.170 31.520 31.700 -0.016 0.000 0.772 338 D N -1.856 118.531 120.400 -0.021 0.000 2.339 338 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 338 D C 0.378 176.664 176.300 -0.022 0.000 1.050 338 D CA 0.090 54.080 54.000 -0.017 0.000 0.856 338 D CB -0.101 40.697 40.800 -0.003 0.000 0.922 338 D HN 0.070 nan 8.370 nan 0.000 0.518 339 I N 3.470 124.017 120.570 -0.039 0.000 2.396 339 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 339 I C -1.988 174.066 176.117 -0.106 0.000 1.056 339 I CA -2.571 58.702 61.300 -0.046 0.000 1.365 339 I CB 0.495 38.468 38.000 -0.046 0.000 1.407 339 I HN -0.128 nan 8.210 nan 0.000 0.509 340 P HA 0.222 nan 4.420 nan 0.000 0.276 340 P C -0.710 176.464 177.300 -0.209 0.000 1.243 340 P CA -0.253 62.791 63.100 -0.093 0.000 0.768 340 P CB 1.117 32.803 31.700 -0.022 0.000 0.856 341 I N 6.415 126.855 120.570 -0.217 0.000 2.306 341 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 341 I C -1.256 174.891 176.117 0.050 0.000 1.036 341 I CA -2.527 58.612 61.300 -0.267 0.000 1.221 341 I CB 0.573 38.430 38.000 -0.238 0.000 1.385 341 I HN 0.273 nan 8.210 nan 0.000 0.472 342 P HA 0.349 nan 4.420 nan 0.000 0.282 342 P C -0.439 177.011 177.300 0.251 0.000 1.287 342 P CA -0.390 62.807 63.100 0.163 0.000 0.792 342 P CB 1.085 32.871 31.700 0.143 0.000 1.163 343 S N -0.120 115.652 115.700 0.121 0.000 2.578 343 S HA 0.395 4.865 4.470 -0.000 0.000 0.283 343 S C 0.270 174.855 174.600 -0.024 0.000 1.195 343 S CA -0.579 57.672 58.200 0.085 0.000 1.050 343 S CB 0.289 63.515 63.200 0.043 0.000 1.012 343 S HN 0.228 nan 8.310 nan 0.000 0.511 344 I N 3.048 123.530 120.570 -0.145 0.000 2.287 344 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 344 I C 1.455 177.514 176.117 -0.097 0.000 1.069 344 I CA -0.675 60.517 61.300 -0.179 0.000 1.237 344 I CB -0.452 37.342 38.000 -0.343 0.000 1.418 344 I HN 0.817 nan 8.210 nan 0.000 0.481 345 A N 6.128 128.912 122.820 -0.060 0.000 1.909 345 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 345 A C 1.988 179.551 177.584 -0.036 0.000 1.223 345 A CA 2.084 54.097 52.037 -0.041 0.000 0.658 345 A CB -0.394 18.586 19.000 -0.034 0.000 0.831 345 A HN 0.676 nan 8.150 nan 0.000 0.462 346 E N -0.492 119.682 120.200 -0.044 0.000 2.085 346 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 346 E C 1.913 178.500 176.600 -0.023 0.000 0.994 346 E CA 1.357 57.739 56.400 -0.030 0.000 0.801 346 E CB -0.557 29.119 29.700 -0.039 0.000 0.743 346 E HN 0.410 nan 8.360 nan 0.000 0.453 347 V N 1.101 120.986 119.914 -0.048 0.000 2.548 347 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 347 V C 2.176 178.279 176.094 0.015 0.000 1.055 347 V CA 1.355 63.641 62.300 -0.024 0.000 1.065 347 V CB -0.458 31.327 31.823 -0.063 0.000 0.681 347 V HN 0.231 nan 8.190 nan 0.000 0.462 348 Q N 0.311 120.115 119.800 0.007 0.000 2.050 348 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 348 Q C 2.456 178.493 176.000 0.062 0.000 0.980 348 Q CA 1.553 57.378 55.803 0.036 0.000 0.840 348 Q CB -0.333 28.411 28.738 0.009 0.000 0.898 348 Q HN 0.613 nan 8.270 nan 0.000 0.424 349 R N 0.518 121.041 120.500 0.038 0.000 2.083 349 R HA -0.121 4.218 4.340 -0.000 0.000 0.237 349 R C 2.373 178.737 176.300 0.107 0.000 1.137 349 R CA 1.335 57.477 56.100 0.071 0.000 0.951 349 R CB -0.577 29.745 30.300 0.037 0.000 0.851 349 R HN 0.238 nan 8.270 nan 0.000 0.434 350 A N 1.458 124.318 122.820 0.066 0.000 1.859 350 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 350 A C 2.084 179.705 177.584 0.061 0.000 1.198 350 A CA 1.341 53.411 52.037 0.055 0.000 0.629 350 A CB -0.605 18.419 19.000 0.039 0.000 0.830 350 A HN 0.113 nan 8.150 nan 0.000 0.446 351 L N -1.900 119.366 121.223 0.072 0.000 2.042 351 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 351 L C 2.347 179.271 176.870 0.089 0.000 1.076 351 L CA 1.938 56.819 54.840 0.067 0.000 0.749 351 L CB -1.661 40.450 42.059 0.087 0.000 0.893 351 L HN 0.599 nan 8.230 nan 0.000 0.432 352 Y N 1.047 121.346 120.300 -0.002 0.000 2.070 352 Y HA -0.259 4.290 4.550 -0.000 0.000 0.279 352 Y C 2.507 178.403 175.900 -0.007 0.000 1.134 352 Y CA 1.927 60.026 58.100 -0.002 0.000 1.113 352 Y CB -0.274 38.188 38.460 0.005 0.000 0.981 352 Y HN 0.279 nan 8.280 nan 0.000 0.487 353 D N 0.001 120.472 120.400 0.119 0.000 2.123 353 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 353 D C 2.256 178.527 176.300 -0.048 0.000 0.992 353 D CA 1.509 55.519 54.000 0.017 0.000 0.833 353 D CB -0.769 40.069 40.800 0.063 0.000 0.954 353 D HN 0.470 nan 8.370 nan 0.000 0.455 354 A N 0.398 123.198 122.820 -0.033 0.000 1.940 354 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 354 A C 2.366 179.887 177.584 -0.105 0.000 1.176 354 A CA 2.209 54.211 52.037 -0.058 0.000 0.631 354 A CB -0.873 18.096 19.000 -0.051 0.000 0.814 354 A HN 0.253 nan 8.150 nan 0.000 0.446 355 T N -0.555 113.910 114.554 -0.148 0.000 2.904 355 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 355 T C 1.926 176.526 174.700 -0.166 0.000 1.059 355 T CA 1.449 63.433 62.100 -0.192 0.000 1.137 355 T CB -0.097 68.638 68.868 -0.223 0.000 0.879 355 T HN 0.512 nan 8.240 nan 0.000 0.467 356 K N 0.668 120.945 120.400 -0.205 0.000 2.002 356 K HA 0.010 4.330 4.320 -0.000 0.000 0.209 356 K C 2.191 178.740 176.600 -0.085 0.000 1.048 356 K CA 1.106 57.293 56.287 -0.166 0.000 0.930 356 K CB -0.289 32.108 32.500 -0.171 0.000 0.714 356 K HN 0.290 nan 8.250 nan 0.000 0.438 357 L N 0.259 121.442 121.223 -0.067 0.000 1.988 357 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 357 L C 2.383 179.235 176.870 -0.031 0.000 1.071 357 L CA 0.926 55.744 54.840 -0.037 0.000 0.744 357 L CB -0.739 41.304 42.059 -0.027 0.000 0.893 357 L HN -0.023 nan 8.230 nan 0.000 0.433 358 V N 0.154 120.042 119.914 -0.044 0.000 2.392 358 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 358 V C 2.659 178.747 176.094 -0.009 0.000 1.059 358 V CA 2.073 64.353 62.300 -0.033 0.000 1.051 358 V CB -0.654 31.133 31.823 -0.059 0.000 0.658 358 V HN 0.640 nan 8.190 nan 0.000 0.455 359 S N -0.090 115.605 115.700 -0.009 0.000 2.607 359 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 359 S C 1.755 176.367 174.600 0.019 0.000 0.969 359 S CA 0.953 59.175 58.200 0.036 0.000 0.927 359 S CB 0.140 63.381 63.200 0.069 0.000 0.772 359 S HN 1.170 nan 8.310 nan 0.000 0.533 360 G N 1.004 109.804 108.800 -0.000 0.000 2.189 360 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 360 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 360 G C 0.181 175.078 174.900 -0.005 0.000 0.975 360 G CA 0.389 45.489 45.100 -0.001 0.000 0.644 360 G HN 0.615 nan 8.290 nan 0.000 0.537 361 R N 1.216 121.710 120.500 -0.011 0.000 2.272 361 R HA 0.500 4.839 4.340 -0.000 0.000 0.323 361 R C -2.657 173.626 176.300 -0.028 0.000 1.002 361 R CA -1.668 54.424 56.100 -0.013 0.000 0.900 361 R CB 1.514 31.810 30.300 -0.007 0.000 1.151 361 R HN 0.156 nan 8.270 nan 0.000 0.507 362 P HA 0.335 nan 4.420 nan 0.000 0.278 362 P C 0.131 177.428 177.300 -0.004 0.000 1.238 362 P CA 0.079 63.169 63.100 -0.017 0.000 0.794 362 P CB 1.533 33.230 31.700 -0.005 0.000 0.955 363 G N 2.299 111.103 108.800 0.007 0.000 2.548 363 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.208 363 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.208 363 G C 0.498 175.422 174.900 0.041 0.000 1.308 363 G CA 0.051 45.170 45.100 0.031 0.000 0.924 363 G HN 0.573 nan 8.290 nan 0.000 0.540 364 E N 0.666 120.895 120.200 0.048 0.000 2.512 364 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 364 E C 1.523 178.143 176.600 0.032 0.000 1.083 364 E CA 1.308 57.742 56.400 0.058 0.000 0.873 364 E CB 0.063 29.793 29.700 0.050 0.000 0.897 364 E HN 0.733 nan 8.360 nan 0.000 0.514 365 E N 0.796 121.005 120.200 0.015 0.000 2.106 365 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 365 E C 2.165 178.762 176.600 -0.005 0.000 0.984 365 E CA 1.543 57.946 56.400 0.004 0.000 0.806 365 E CB 0.069 29.768 29.700 -0.001 0.000 0.750 365 E HN 0.305 nan 8.360 nan 0.000 0.458 366 V N -0.166 119.732 119.914 -0.026 0.000 2.469 366 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 366 V C 1.874 177.962 176.094 -0.010 0.000 1.064 366 V CA 1.666 63.934 62.300 -0.054 0.000 1.066 366 V CB -0.640 31.069 31.823 -0.189 0.000 0.667 366 V HN 0.126 nan 8.190 nan 0.000 0.461 367 K N 0.266 120.679 120.400 0.022 0.000 2.442 367 K HA -0.153 4.167 4.320 -0.000 0.000 0.199 367 K C 2.110 178.721 176.600 0.017 0.000 1.044 367 K CA 1.502 57.814 56.287 0.042 0.000 0.941 367 K CB -0.183 32.351 32.500 0.057 0.000 0.759 367 K HN 0.661 nan 8.250 nan 0.000 0.472 368 Q N -0.402 119.401 119.800 0.006 0.000 2.424 368 Q HA -0.035 4.305 4.340 -0.000 0.000 0.204 368 Q C 1.695 177.685 176.000 -0.018 0.000 0.933 368 Q CA 0.588 56.386 55.803 -0.009 0.000 0.929 368 Q CB 0.318 29.049 28.738 -0.011 0.000 1.037 368 Q HN 0.035 nan 8.270 nan 0.000 0.511 369 R N -0.407 120.092 120.500 -0.001 0.000 2.453 369 R HA 0.215 4.555 4.340 -0.000 0.000 0.233 369 R C -0.758 175.568 176.300 0.042 0.000 0.895 369 R CA 0.094 56.193 56.100 -0.001 0.000 1.028 369 R CB 0.721 31.044 30.300 0.037 0.000 1.255 369 R HN 0.054 nan 8.270 nan 0.000 0.571 370 L N 0.985 122.246 121.223 0.064 0.000 2.356 370 L HA 0.622 4.962 4.340 -0.000 0.000 0.277 370 L C -1.435 175.476 176.870 0.069 0.000 0.996 370 L CA -0.818 54.083 54.840 0.102 0.000 0.822 370 L CB 1.670 43.788 42.059 0.097 0.000 1.256 370 L HN -0.050 nan 8.230 nan 0.000 0.413 371 R N 2.578 123.110 120.500 0.052 0.000 2.393 371 R HA 0.630 4.970 4.340 -0.000 0.000 0.315 371 R C -1.255 175.035 176.300 -0.017 0.000 0.952 371 R CA -0.204 55.901 56.100 0.008 0.000 0.842 371 R CB 1.356 31.642 30.300 -0.022 0.000 1.163 371 R HN 0.722 nan 8.270 nan 0.000 0.450 372 T N 2.925 117.449 114.554 -0.050 0.000 2.743 372 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 372 T C -0.134 174.330 174.700 -0.394 0.000 0.945 372 T CA 0.077 62.087 62.100 -0.151 0.000 1.030 372 T CB 1.343 70.148 68.868 -0.107 0.000 0.912 372 T HN 0.764 nan 8.240 nan 0.000 0.483 373 G N 1.720 110.197 108.800 -0.537 0.000 2.489 373 G HA2 0.495 4.455 3.960 -0.000 0.000 0.305 373 G HA3 0.495 4.455 3.960 -0.000 0.000 0.305 373 G C -0.986 173.685 174.900 -0.381 0.000 1.311 373 G CA -0.732 43.943 45.100 -0.709 0.000 0.813 373 G HN 0.515 nan 8.290 nan 0.000 0.480 374 T N 0.448 114.954 114.554 -0.081 0.000 2.832 374 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 374 T C 0.058 174.684 174.700 -0.124 0.000 0.968 374 T CA -0.005 62.092 62.100 -0.004 0.000 1.107 374 T CB 1.221 70.108 68.868 0.032 0.000 0.916 374 T HN 0.459 nan 8.240 nan 0.000 0.517 375 V N 4.290 124.107 119.914 -0.161 0.000 2.547 375 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 375 V C 0.018 176.049 176.094 -0.105 0.000 1.040 375 V CA -0.796 61.429 62.300 -0.126 0.000 0.913 375 V CB 1.957 33.752 31.823 -0.047 0.000 0.992 375 V HN 0.657 nan 8.190 nan 0.000 0.449 376 V N 3.296 123.080 119.914 -0.217 0.000 2.427 376 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 376 V C 0.279 176.265 176.094 -0.181 0.000 1.034 376 V CA -0.215 61.926 62.300 -0.265 0.000 0.893 376 V CB 1.652 33.128 31.823 -0.577 0.000 0.982 376 V HN 0.957 nan 8.190 nan 0.000 0.452 377 T N 3.430 117.913 114.554 -0.118 0.000 2.807 377 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 377 T C -0.172 174.452 174.700 -0.127 0.000 0.993 377 T CA -0.278 61.758 62.100 -0.108 0.000 0.970 377 T CB 1.610 70.420 68.868 -0.097 0.000 0.950 377 T HN 0.844 nan 8.240 nan 0.000 0.441 378 T N 0.700 115.195 114.554 -0.099 0.000 2.896 378 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 378 T C -0.171 174.529 174.700 0.001 0.000 1.108 378 T CA -0.801 61.262 62.100 -0.061 0.000 1.004 378 T CB 1.437 70.298 68.868 -0.012 0.000 1.159 378 T HN 0.602 nan 8.240 nan 0.000 0.499 379 D N 1.247 121.670 120.400 0.039 0.000 2.349 379 D HA 0.126 4.765 4.640 -0.000 0.000 0.214 379 D C 0.098 176.481 176.300 0.137 0.000 1.063 379 D CA -0.086 53.968 54.000 0.090 0.000 0.847 379 D CB 0.171 41.050 40.800 0.132 0.000 0.933 379 D HN 0.435 nan 8.370 nan 0.000 0.513 380 D N 0.731 121.236 120.400 0.176 0.000 2.467 380 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 380 D C 1.218 177.686 176.300 0.280 0.000 1.103 380 D CA -0.579 53.545 54.000 0.207 0.000 0.886 380 D CB 1.081 42.020 40.800 0.230 0.000 1.025 380 D HN -0.062 nan 8.370 nan 0.000 0.514 381 R N 3.133 123.764 120.500 0.217 0.000 2.096 381 R HA -0.011 4.328 4.340 -0.000 0.000 0.235 381 R C 0.278 176.697 176.300 0.199 0.000 1.127 381 R CA 1.007 57.256 56.100 0.249 0.000 0.968 381 R CB 0.079 30.468 30.300 0.148 0.000 0.861 381 R HN 0.256 nan 8.270 nan 0.000 0.440 382 N N 1.583 120.335 118.700 0.088 0.000 2.802 382 N HA -0.041 4.699 4.740 -0.000 0.000 0.288 382 N C 0.363 175.820 175.510 -0.089 0.000 1.268 382 N CA 0.135 53.145 53.050 -0.068 0.000 1.035 382 N CB -0.040 38.418 38.487 -0.048 0.000 1.353 382 N HN 0.474 nan 8.380 nan 0.000 0.522 383 W N 0.644 121.980 121.300 0.059 0.000 2.421 383 W HA -0.082 4.578 4.660 -0.000 0.000 0.270 383 W C 0.512 177.064 176.519 0.055 0.000 1.233 383 W CA 0.283 57.671 57.345 0.071 0.000 1.226 383 W CB -0.577 28.956 29.460 0.122 0.000 1.121 383 W HN 0.066 nan 8.180 nan 0.000 0.579 384 E N 1.567 121.109 120.200 -1.097 0.000 2.118 384 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 384 E C 2.256 178.663 176.600 -0.321 0.000 0.992 384 E CA 1.876 57.713 56.400 -0.939 0.000 0.804 384 E CB -0.829 28.311 29.700 -0.933 0.000 0.741 384 E HN 0.272 nan 8.360 nan 0.000 0.458 385 L N 0.046 121.134 121.223 -0.226 0.000 2.447 385 L HA -0.118 4.222 4.340 -0.000 0.000 0.225 385 L C 1.398 178.247 176.870 -0.034 0.000 1.148 385 L CA 1.021 55.799 54.840 -0.103 0.000 0.808 385 L CB -0.166 41.848 42.059 -0.075 0.000 0.928 385 L HN 0.056 nan 8.230 nan 0.000 0.448 386 R N -2.563 117.943 120.500 0.009 0.000 2.616 386 R HA 0.036 4.375 4.340 -0.000 0.000 0.427 386 R C 1.112 177.446 176.300 0.057 0.000 1.030 386 R CA -0.290 55.832 56.100 0.036 0.000 1.133 386 R CB 0.206 30.539 30.300 0.055 0.000 1.444 386 R HN 0.009 nan 8.270 nan 0.000 0.578 387 Y N 2.532 122.800 120.300 -0.053 0.000 1.997 387 Y HA -0.443 4.107 4.550 -0.000 0.000 0.265 387 Y C 2.396 178.233 175.900 -0.104 0.000 1.193 387 Y CA 2.315 60.381 58.100 -0.057 0.000 1.106 387 Y CB -0.677 37.746 38.460 -0.061 0.000 0.940 387 Y HN 0.162 nan 8.280 nan 0.000 0.494 388 S N 0.236 115.750 115.700 -0.309 0.000 2.393 388 S HA -0.374 4.096 4.470 -0.000 0.000 0.234 388 S C 2.242 176.644 174.600 -0.329 0.000 1.064 388 S CA 2.179 60.155 58.200 -0.373 0.000 1.088 388 S CB -1.577 61.525 63.200 -0.162 0.000 0.939 388 S HN 0.657 nan 8.310 nan 0.000 0.448 389 A N 1.546 124.244 122.820 -0.203 0.000 1.933 389 A HA 0.020 4.339 4.320 -0.000 0.000 0.218 389 A C 2.477 179.955 177.584 -0.177 0.000 1.175 389 A CA 1.841 53.795 52.037 -0.140 0.000 0.628 389 A CB -1.037 17.926 19.000 -0.062 0.000 0.814 389 A HN 0.598 nan 8.150 nan 0.000 0.444 390 S N -0.020 115.517 115.700 -0.271 0.000 2.371 390 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 390 S C 2.331 176.628 174.600 -0.505 0.000 1.029 390 S CA 0.899 58.870 58.200 -0.381 0.000 0.978 390 S CB -0.570 62.253 63.200 -0.627 0.000 0.833 390 S HN 0.844 nan 8.310 nan 0.000 0.466 391 A N 2.000 124.378 122.820 -0.736 0.000 1.969 391 A HA -0.242 4.078 4.320 -0.000 0.000 0.223 391 A C 2.112 179.610 177.584 -0.143 0.000 1.218 391 A CA 2.060 53.755 52.037 -0.570 0.000 0.667 391 A CB -1.004 17.466 19.000 -0.883 0.000 0.826 391 A HN 0.440 nan 8.150 nan 0.000 0.472 392 L N -0.598 120.552 121.223 -0.122 0.000 1.994 392 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 392 L C 2.482 179.389 176.870 0.063 0.000 1.071 392 L CA 2.355 57.182 54.840 -0.020 0.000 0.745 392 L CB -0.624 41.417 42.059 -0.030 0.000 0.892 392 L HN 0.394 nan 8.230 nan 0.000 0.431 393 R N -1.658 118.902 120.500 0.100 0.000 2.096 393 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 393 R C 2.202 178.658 176.300 0.260 0.000 1.127 393 R CA 1.496 57.693 56.100 0.161 0.000 0.968 393 R CB -0.496 29.912 30.300 0.179 0.000 0.861 393 R HN 0.268 nan 8.270 nan 0.000 0.440 394 F N 1.203 121.155 119.950 0.003 0.000 2.095 394 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 394 F C 2.205 178.022 175.800 0.029 0.000 1.104 394 F CA 1.175 59.188 58.000 0.022 0.000 1.232 394 F CB -0.893 38.157 39.000 0.084 0.000 0.987 394 F HN 0.151 nan 8.300 nan 0.000 0.475 395 N N -0.036 118.807 118.700 0.239 0.000 2.171 395 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 395 N C 1.959 177.520 175.510 0.085 0.000 1.021 395 N CA 0.504 53.636 53.050 0.137 0.000 0.854 395 N CB -0.127 38.422 38.487 0.104 0.000 0.994 395 N HN 0.069 nan 8.380 nan 0.000 0.426 396 L N 1.362 122.632 121.223 0.078 0.000 2.081 396 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 396 L C 2.194 179.085 176.870 0.036 0.000 1.080 396 L CA 1.720 56.590 54.840 0.050 0.000 0.754 396 L CB -0.837 41.250 42.059 0.047 0.000 0.893 396 L HN 0.258 nan 8.230 nan 0.000 0.433 397 S N -1.683 114.037 115.700 0.033 0.000 2.575 397 S HA 0.088 4.558 4.470 -0.000 0.000 0.215 397 S C 0.612 175.213 174.600 0.002 0.000 0.966 397 S CA -0.486 57.717 58.200 0.004 0.000 0.911 397 S CB -0.035 63.150 63.200 -0.024 0.000 0.780 397 S HN 0.397 nan 8.310 nan 0.000 0.514 398 R N 0.498 121.009 120.500 0.018 0.000 3.422 398 R HA -0.124 4.216 4.340 -0.000 0.000 0.267 398 R C 0.335 176.625 176.300 -0.017 0.000 1.074 398 R CA 0.771 56.882 56.100 0.019 0.000 0.718 398 R CB -3.079 27.240 30.300 0.031 0.000 1.157 398 R HN 0.745 nan 8.270 nan 0.000 0.440 399 A N -0.196 122.588 122.820 -0.061 0.000 2.520 399 A HA 0.282 4.602 4.320 -0.000 0.000 0.235 399 A C 1.408 178.927 177.584 -0.108 0.000 1.065 399 A CA 0.572 52.512 52.037 -0.161 0.000 0.764 399 A CB 0.743 19.504 19.000 -0.399 0.000 1.002 399 A HN 0.188 nan 8.150 nan 0.000 0.502 400 V N 0.617 120.454 119.914 -0.128 0.000 3.480 400 V HA 0.541 4.660 4.120 -0.000 0.000 0.263 400 V C 0.702 176.747 176.094 -0.081 0.000 1.442 400 V CA 1.405 63.654 62.300 -0.084 0.000 1.053 400 V CB 0.129 31.896 31.823 -0.093 0.000 0.846 400 V HN 1.474 nan 8.190 nan 0.000 0.440 401 A N -0.195 122.549 122.820 -0.127 0.000 2.599 401 A HA 0.805 5.124 4.320 -0.000 0.000 0.290 401 A C -1.822 175.650 177.584 -0.187 0.000 1.101 401 A CA -0.334 51.640 52.037 -0.104 0.000 0.674 401 A CB 1.786 20.754 19.000 -0.054 0.000 1.277 401 A HN 0.212 nan 8.150 nan 0.000 0.419 402 I N 0.737 121.212 120.570 -0.160 0.000 2.686 402 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 402 I C -1.810 174.242 176.117 -0.108 0.000 1.114 402 I CA -0.351 60.803 61.300 -0.243 0.000 1.038 402 I CB 1.965 39.670 38.000 -0.491 0.000 1.238 402 I HN 0.978 nan 8.210 nan 0.000 0.420 406 S N 1.427 117.066 115.700 -0.101 0.000 2.452 406 S HA -0.377 4.093 4.470 -0.000 0.000 0.253 406 S C 2.100 176.482 174.600 -0.364 0.000 1.061 406 S CA 2.287 60.448 58.200 -0.065 0.000 1.273 406 S CB -0.834 62.468 63.200 0.170 0.000 1.191 406 S HN 0.479 nan 8.310 nan 0.000 0.430 407 A N 0.703 123.242 122.820 -0.469 0.000 1.986 407 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 407 A C 2.325 179.591 177.584 -0.529 0.000 1.171 407 A CA 2.361 53.928 52.037 -0.784 0.000 0.640 407 A CB -1.370 17.409 19.000 -0.369 0.000 0.811 407 A HN 0.593 nan 8.150 nan 0.000 0.451 408 T N 0.204 114.551 114.554 -0.345 0.000 2.777 408 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 408 T C 1.777 176.306 174.700 -0.285 0.000 1.040 408 T CA 1.279 63.213 62.100 -0.278 0.000 1.141 408 T CB -0.238 68.493 68.868 -0.228 0.000 0.868 408 T HN 0.307 nan 8.240 nan 0.000 0.444 409 I N 1.891 122.276 120.570 -0.310 0.000 2.226 409 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 409 I C 2.880 178.948 176.117 -0.082 0.000 1.100 409 I CA 0.988 62.128 61.300 -0.266 0.000 1.374 409 I CB -1.672 36.183 38.000 -0.242 0.000 1.057 409 I HN 0.183 nan 8.210 nan 0.000 0.413 410 A N 0.894 123.524 122.820 -0.318 0.000 1.858 410 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 410 A C 2.601 179.736 177.584 -0.747 0.000 1.190 410 A CA 2.171 53.807 52.037 -0.668 0.000 0.617 410 A CB -0.981 17.503 19.000 -0.861 0.000 0.827 410 A HN 0.398 nan 8.150 nan 0.000 0.443 411 A N -1.074 121.445 122.820 -0.503 0.000 1.892 411 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 411 A C 2.122 179.611 177.584 -0.159 0.000 1.188 411 A CA 1.843 53.682 52.037 -0.330 0.000 0.631 411 A CB -0.589 18.241 19.000 -0.282 0.000 0.822 411 A HN 0.532 nan 8.150 nan 0.000 0.447 412 Q N -0.741 119.014 119.800 -0.076 0.000 2.170 412 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 412 Q C 2.213 178.414 176.000 0.335 0.000 0.976 412 Q CA 1.493 57.352 55.803 0.093 0.000 0.858 412 Q CB -0.789 28.107 28.738 0.262 0.000 0.907 412 Q HN 0.690 nan 8.270 nan 0.000 0.433 413 G N -0.274 108.769 108.800 0.404 0.000 2.402 413 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 413 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 413 G C 1.372 176.406 174.900 0.224 0.000 1.162 413 G CA 0.691 46.000 45.100 0.348 0.000 0.777 413 G HN 0.403 nan 8.290 nan 0.000 0.539 414 Y N 1.517 121.761 120.300 -0.092 0.000 2.128 414 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 414 Y C 3.047 178.923 175.900 -0.040 0.000 1.154 414 Y CA 1.987 60.106 58.100 0.032 0.000 1.149 414 Y CB -0.090 38.309 38.460 -0.101 0.000 0.976 414 Y HN 0.017 nan 8.280 nan 0.000 0.505 415 R N -0.815 119.676 120.500 -0.015 0.000 2.073 415 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 415 R C 1.548 177.655 176.300 -0.322 0.000 1.134 415 R CA 1.754 57.682 56.100 -0.285 0.000 0.952 415 R CB -0.683 29.245 30.300 -0.621 0.000 0.850 415 R HN 0.355 nan 8.270 nan 0.000 0.433 416 F N 0.360 120.360 119.950 0.082 0.000 2.692 416 F HA 0.212 4.739 4.527 -0.000 0.000 0.303 416 F C 0.173 175.884 175.800 -0.149 0.000 1.114 416 F CA -0.436 57.579 58.000 0.024 0.000 1.361 416 F CB -0.105 39.006 39.000 0.184 0.000 1.063 416 F HN -0.162 nan 8.300 nan 0.000 0.550 417 R N -0.283 120.214 120.500 -0.004 0.000 3.209 417 R HA -0.113 4.227 4.340 -0.000 0.000 0.252 417 R C -1.587 174.657 176.300 -0.094 0.000 0.958 417 R CA 0.093 56.156 56.100 -0.063 0.000 0.651 417 R CB -2.406 27.834 30.300 -0.101 0.000 1.142 417 R HN 0.047 nan 8.270 nan 0.000 0.441 418 V N 0.737 120.569 119.914 -0.136 0.000 2.447 418 V HA 0.379 4.499 4.120 -0.000 0.000 0.292 418 V C -1.997 173.931 176.094 -0.276 0.000 1.021 418 V CA -2.171 59.915 62.300 -0.356 0.000 0.850 418 V CB 2.348 33.624 31.823 -0.911 0.000 1.005 418 V HN 0.037 nan 8.190 nan 0.000 0.426 419 P HA 0.084 nan 4.420 nan 0.000 0.264 419 P C -1.307 175.863 177.300 -0.216 0.000 1.179 419 P CA 0.561 63.474 63.100 -0.312 0.000 0.763 419 P CB 0.055 31.540 31.700 -0.359 0.000 0.806 420 Y N 0.374 120.663 120.300 -0.019 0.000 2.615 420 Y HA 0.903 5.453 4.550 -0.000 0.000 0.341 420 Y C -0.163 175.847 175.900 0.183 0.000 1.089 420 Y CA -1.484 56.700 58.100 0.139 0.000 1.049 420 Y CB 1.080 39.702 38.460 0.269 0.000 1.296 420 Y HN 0.567 nan 8.280 nan 0.000 0.470 421 G N -0.182 108.870 108.800 0.420 0.000 2.703 421 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 421 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 421 G C -1.958 173.145 174.900 0.338 0.000 1.451 421 G CA -1.024 44.266 45.100 0.317 0.000 0.869 421 G HN 0.674 nan 8.290 nan 0.000 0.516 422 T N 0.668 115.405 114.554 0.304 0.000 2.881 422 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 422 T C -1.188 173.626 174.700 0.191 0.000 0.990 422 T CA -0.287 61.973 62.100 0.267 0.000 0.976 422 T CB 1.419 70.502 68.868 0.360 0.000 0.970 422 T HN 0.572 nan 8.240 nan 0.000 0.438 423 L N 5.315 126.646 121.223 0.180 0.000 2.427 423 L HA 0.587 4.926 4.340 -0.000 0.000 0.264 423 L C -1.301 175.770 176.870 0.334 0.000 0.989 423 L CA -0.411 54.549 54.840 0.200 0.000 0.865 423 L CB 0.487 42.633 42.059 0.145 0.000 1.209 423 L HN 0.574 nan 8.230 nan 0.000 0.430 424 L N 2.965 124.362 121.223 0.288 0.000 2.387 424 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 424 L C -0.390 176.625 176.870 0.241 0.000 1.059 424 L CA -0.790 54.239 54.840 0.316 0.000 0.801 424 L CB 1.781 43.949 42.059 0.181 0.000 1.223 424 L HN 0.580 nan 8.230 nan 0.000 0.456 425 C N 1.483 120.882 119.300 0.164 0.000 2.340 425 C HA 0.510 4.970 4.460 -0.000 0.000 0.323 425 C C 0.191 175.235 174.990 0.090 0.000 1.260 425 C CA -0.603 58.431 59.018 0.028 0.000 1.464 425 C CB 0.798 28.482 27.740 -0.094 0.000 2.156 425 C HN 0.505 nan 8.230 nan 0.000 0.476 426 V N 7.153 127.063 119.914 -0.007 0.000 2.434 426 V HA 0.093 4.212 4.120 -0.000 0.000 0.281 426 V C 1.398 177.458 176.094 -0.058 0.000 1.005 426 V CA 1.172 63.456 62.300 -0.027 0.000 1.089 426 V CB 0.628 32.418 31.823 -0.056 0.000 0.978 426 V HN 1.057 nan 8.190 nan 0.000 0.474 427 S N 2.237 117.805 115.700 -0.221 0.000 2.540 427 S HA 0.166 4.636 4.470 -0.000 0.000 0.218 427 S C 0.281 174.729 174.600 -0.254 0.000 0.977 427 S CA 0.138 58.026 58.200 -0.521 0.000 0.918 427 S CB -0.074 62.412 63.200 -1.191 0.000 0.806 427 S HN 0.954 nan 8.310 nan 0.000 0.496 428 D N -0.312 120.014 120.400 -0.125 0.000 2.926 428 D HA 0.114 4.754 4.640 -0.000 0.000 0.272 428 D C -1.918 174.380 176.300 -0.004 0.000 1.172 428 D CA -0.638 53.325 54.000 -0.062 0.000 0.731 428 D CB 0.516 41.269 40.800 -0.080 0.000 1.282 428 D HN 0.110 nan 8.370 nan 0.000 0.430 429 K N 1.014 121.429 120.400 0.024 0.000 2.540 429 K HA 0.352 4.672 4.320 -0.000 0.000 0.218 429 K C -2.126 174.547 176.600 0.122 0.000 1.017 429 K CA -1.640 54.705 56.287 0.097 0.000 1.029 429 K CB 2.155 34.698 32.500 0.071 0.000 1.348 429 K HN 0.045 nan 8.250 nan 0.000 0.508 430 P HA -0.194 nan 4.420 nan 0.000 0.216 430 P C 0.737 177.998 177.300 -0.065 0.000 1.150 430 P CA 0.908 64.027 63.100 0.032 0.000 0.843 430 P CB 0.260 32.055 31.700 0.158 0.000 0.787 431 L N -2.540 118.658 121.223 -0.042 0.000 2.599 431 L HA -0.013 4.327 4.340 -0.000 0.000 0.230 431 L C 0.371 176.898 176.870 -0.572 0.000 1.141 431 L CA 1.318 55.951 54.840 -0.345 0.000 0.877 431 L CB -1.557 40.262 42.059 -0.400 0.000 1.009 431 L HN 0.117 nan 8.230 nan 0.000 0.447 432 H N -1.986 117.049 119.070 -0.058 0.000 2.624 432 H HA 0.506 5.062 4.556 -0.000 0.000 0.233 432 H C 1.433 176.733 175.328 -0.047 0.000 1.376 432 H CA 0.029 56.049 56.048 -0.046 0.000 1.137 432 H CB 0.192 29.933 29.762 -0.036 0.000 1.867 432 H HN 0.083 nan 8.280 nan 0.000 0.547 433 G N 0.802 109.601 108.800 -0.002 0.000 2.693 433 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.240 433 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.240 433 G C 0.808 175.703 174.900 -0.009 0.000 1.102 433 G CA 0.594 45.686 45.100 -0.013 0.000 0.694 433 G HN 0.553 nan 8.290 nan 0.000 0.531 434 E N 1.379 121.588 120.200 0.014 0.000 2.614 434 E HA 0.276 4.626 4.350 -0.000 0.000 0.321 434 E C 0.422 177.015 176.600 -0.012 0.000 1.354 434 E CA -0.231 56.170 56.400 0.001 0.000 1.469 434 E CB -0.286 29.416 29.700 0.003 0.000 1.197 434 E HN 0.532 nan 8.360 nan 0.000 0.497 435 I N 1.883 122.434 120.570 -0.032 0.000 2.352 435 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 435 I C 0.195 176.280 176.117 -0.053 0.000 1.036 435 I CA -0.052 61.219 61.300 -0.049 0.000 1.336 435 I CB 0.559 38.514 38.000 -0.076 0.000 1.407 435 I HN -0.028 nan 8.210 nan 0.000 0.497 436 K N 7.542 127.902 120.400 -0.067 0.000 2.656 436 K HA 0.431 4.751 4.320 -0.000 0.000 0.241 436 K C -1.071 175.450 176.600 -0.131 0.000 0.967 436 K CA -0.532 55.708 56.287 -0.077 0.000 0.946 436 K CB 1.713 34.181 32.500 -0.054 0.000 1.164 436 K HN 0.495 nan 8.250 nan 0.000 0.459 437 L N 3.653 124.804 121.223 -0.120 0.000 2.530 437 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 437 L C -2.079 174.665 176.870 -0.209 0.000 1.141 437 L CA -1.825 52.921 54.840 -0.157 0.000 0.905 437 L CB -0.670 41.330 42.059 -0.098 0.000 1.202 437 L HN 0.201 nan 8.230 nan 0.000 0.473 438 P HA -0.059 nan 4.420 nan 0.000 0.257 438 P C 0.933 178.067 177.300 -0.277 0.000 1.162 438 P CA 1.138 63.934 63.100 -0.507 0.000 0.762 438 P CB 0.602 31.702 31.700 -1.001 0.000 0.753 439 G N 2.109 110.864 108.800 -0.076 0.000 2.624 439 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.190 439 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.190 439 G C 0.079 175.008 174.900 0.048 0.000 1.008 439 G CA -0.452 44.697 45.100 0.083 0.000 0.731 439 G HN 0.521 nan 8.290 nan 0.000 0.478 440 Q N 0.173 119.977 119.800 0.006 0.000 2.185 440 Q HA 0.713 5.053 4.340 -0.000 0.000 0.225 440 Q C 0.386 176.401 176.000 0.024 0.000 0.983 440 Q CA -0.221 55.586 55.803 0.005 0.000 0.950 440 Q CB 1.371 30.099 28.738 -0.017 0.000 1.176 440 Q HN 0.603 nan 8.270 nan 0.000 0.510 441 A N 2.072 124.902 122.820 0.016 0.000 2.444 441 A HA 0.144 4.464 4.320 -0.000 0.000 0.287 441 A C -0.248 177.356 177.584 0.034 0.000 1.195 441 A CA 0.127 52.176 52.037 0.020 0.000 0.858 441 A CB -0.660 18.343 19.000 0.006 0.000 1.117 441 A HN 0.571 nan 8.150 nan 0.000 0.521 442 N N 2.184 120.920 118.700 0.059 0.000 2.726 442 N HA 0.140 4.880 4.740 -0.000 0.000 0.253 442 N C 0.762 176.328 175.510 0.095 0.000 1.530 442 N CA -0.475 52.634 53.050 0.098 0.000 0.772 442 N CB 0.229 38.796 38.487 0.133 0.000 1.220 442 N HN 0.641 nan 8.380 nan 0.000 0.508 443 R N 0.567 121.077 120.500 0.016 0.000 2.168 443 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 443 R C 0.869 177.082 176.300 -0.145 0.000 1.123 443 R CA 2.373 58.400 56.100 -0.122 0.000 0.928 443 R CB -0.275 29.872 30.300 -0.255 0.000 0.873 443 R HN 0.446 nan 8.270 nan 0.000 0.434 444 F N -1.295 118.658 119.950 0.007 0.000 2.250 444 F HA -0.234 4.292 4.527 -0.000 0.000 0.301 444 F C 2.171 177.983 175.800 0.020 0.000 1.077 444 F CA 1.277 59.276 58.000 -0.002 0.000 1.348 444 F CB -0.385 38.611 39.000 -0.007 0.000 1.040 444 F HN 0.239 nan 8.300 nan 0.000 0.509 445 Y N 1.091 121.456 120.300 0.108 0.000 2.163 445 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 445 Y C 2.354 178.278 175.900 0.040 0.000 1.112 445 Y CA 1.230 59.361 58.100 0.051 0.000 1.104 445 Y CB -0.768 37.708 38.460 0.025 0.000 1.016 445 Y HN -0.135 nan 8.280 nan 0.000 0.497 446 E N 0.242 120.299 120.200 -0.238 0.000 2.136 446 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 446 E C 2.253 178.697 176.600 -0.261 0.000 1.019 446 E CA 1.455 57.683 56.400 -0.286 0.000 0.819 446 E CB -0.934 28.717 29.700 -0.082 0.000 0.739 446 E HN 0.645 nan 8.360 nan 0.000 0.458 447 G N 0.031 108.722 108.800 -0.182 0.000 2.598 447 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.215 447 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.215 447 G C 1.411 176.241 174.900 -0.117 0.000 1.131 447 G CA 0.690 45.702 45.100 -0.147 0.000 0.785 447 G HN 0.338 nan 8.290 nan 0.000 0.539 448 A N 0.087 122.819 122.820 -0.148 0.000 2.252 448 A HA 0.406 4.726 4.320 -0.000 0.000 0.213 448 A C 2.072 179.632 177.584 -0.040 0.000 1.188 448 A CA -0.203 51.801 52.037 -0.056 0.000 0.863 448 A CB -0.005 18.971 19.000 -0.040 0.000 0.893 448 A HN 0.291 nan 8.150 nan 0.000 0.495 449 I N -0.206 120.222 120.570 -0.236 0.000 2.248 449 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 449 I C 2.753 178.809 176.117 -0.101 0.000 1.107 449 I CA 1.773 62.907 61.300 -0.276 0.000 1.373 449 I CB -0.201 37.477 38.000 -0.536 0.000 1.055 449 I HN 0.456 nan 8.210 nan 0.000 0.418 450 S N 0.257 115.909 115.700 -0.080 0.000 2.357 450 S HA -0.229 4.240 4.470 -0.000 0.000 0.221 450 S C 2.015 176.625 174.600 0.017 0.000 1.031 450 S CA 1.520 59.697 58.200 -0.039 0.000 0.982 450 S CB -0.170 63.001 63.200 -0.048 0.000 0.853 450 S HN 0.457 nan 8.310 nan 0.000 0.458 451 E N -0.191 120.046 120.200 0.062 0.000 2.110 451 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 451 E C 1.922 178.604 176.600 0.137 0.000 0.988 451 E CA 1.269 57.724 56.400 0.092 0.000 0.804 451 E CB -0.391 29.398 29.700 0.149 0.000 0.745 451 E HN 0.800 nan 8.360 nan 0.000 0.458 452 H N -0.178 118.970 119.070 0.130 0.000 2.253 452 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 452 H C 2.389 177.750 175.328 0.055 0.000 1.074 452 H CA 1.399 57.533 56.048 0.144 0.000 1.263 452 H CB -0.052 29.965 29.762 0.424 0.000 1.363 452 H HN 0.226 nan 8.280 nan 0.000 0.489 453 L N 1.272 122.583 121.223 0.146 0.000 2.137 453 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 453 L C 2.196 178.968 176.870 -0.164 0.000 1.085 453 L CA 1.525 56.347 54.840 -0.030 0.000 0.760 453 L CB -0.622 41.469 42.059 0.054 0.000 0.893 453 L HN 0.386 nan 8.230 nan 0.000 0.434 454 Q N -0.541 119.170 119.800 -0.149 0.000 2.172 454 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 454 Q C 2.351 178.249 176.000 -0.169 0.000 0.964 454 Q CA 1.734 57.404 55.803 -0.222 0.000 0.855 454 Q CB -0.191 28.452 28.738 -0.159 0.000 0.918 454 Q HN 0.629 nan 8.270 nan 0.000 0.444 455 I N -0.155 120.336 120.570 -0.130 0.000 2.315 455 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 455 I C 2.236 178.279 176.117 -0.124 0.000 1.117 455 I CA 1.105 62.322 61.300 -0.137 0.000 1.404 455 I CB -0.639 37.240 38.000 -0.200 0.000 1.071 455 I HN 0.184 nan 8.210 nan 0.000 0.419 456 G N 1.636 110.348 108.800 -0.146 0.000 2.459 456 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 456 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 456 G C 1.684 176.508 174.900 -0.127 0.000 1.183 456 G CA 0.722 45.737 45.100 -0.142 0.000 0.776 456 G HN 0.308 nan 8.290 nan 0.000 0.552 457 I N 0.322 120.779 120.570 -0.187 0.000 2.226 457 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 457 I C 2.810 178.864 176.117 -0.105 0.000 1.100 457 I CA 1.338 62.524 61.300 -0.190 0.000 1.374 457 I CB -0.193 37.544 38.000 -0.438 0.000 1.057 457 I HN 0.086 nan 8.210 nan 0.000 0.413 458 R N 1.694 122.132 120.500 -0.103 0.000 2.096 458 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 458 R C 2.215 178.493 176.300 -0.036 0.000 1.127 458 R CA 1.738 57.807 56.100 -0.051 0.000 0.968 458 R CB -0.698 29.571 30.300 -0.052 0.000 0.861 458 R HN 0.344 nan 8.270 nan 0.000 0.440 459 A N 0.584 123.381 122.820 -0.039 0.000 1.908 459 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 459 A C 2.298 179.881 177.584 -0.001 0.000 1.181 459 A CA 1.725 53.756 52.037 -0.011 0.000 0.627 459 A CB -0.633 18.364 19.000 -0.004 0.000 0.818 459 A HN 0.383 nan 8.150 nan 0.000 0.445 460 I N -0.298 120.265 120.570 -0.011 0.000 2.179 460 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 460 I C 2.039 178.081 176.117 -0.126 0.000 1.088 460 I CA 1.595 62.880 61.300 -0.025 0.000 1.357 460 I CB -0.589 37.401 38.000 -0.016 0.000 1.051 460 I HN 0.265 nan 8.210 nan 0.000 0.409 461 D N 1.042 121.391 120.400 -0.084 0.000 2.106 461 D HA -0.198 4.441 4.640 -0.000 0.000 0.191 461 D C 2.307 178.567 176.300 -0.067 0.000 0.997 461 D CA 1.363 55.316 54.000 -0.079 0.000 0.834 461 D CB -0.474 40.322 40.800 -0.006 0.000 0.956 461 D HN 0.253 nan 8.370 nan 0.000 0.448 462 L N 0.118 121.324 121.223 -0.028 0.000 2.013 462 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 462 L C 2.593 179.467 176.870 0.007 0.000 1.073 462 L CA 0.840 55.677 54.840 -0.005 0.000 0.753 462 L CB -0.318 41.746 42.059 0.008 0.000 0.890 462 L HN 0.084 nan 8.230 nan 0.000 0.432 463 L N -1.027 120.205 121.223 0.016 0.000 2.109 463 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 463 L C 2.795 179.728 176.870 0.105 0.000 1.086 463 L CA 0.905 55.788 54.840 0.072 0.000 0.760 463 L CB -0.473 41.659 42.059 0.123 0.000 0.910 463 L HN 0.243 nan 8.230 nan 0.000 0.437 464 R N 0.486 120.957 120.500 -0.049 0.000 2.081 464 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 464 R C 2.242 178.555 176.300 0.022 0.000 1.131 464 R CA 1.410 57.445 56.100 -0.107 0.000 0.960 464 R CB -0.180 29.772 30.300 -0.579 0.000 0.856 464 R HN 0.332 nan 8.270 nan 0.000 0.436 465 A N 0.965 123.780 122.820 -0.010 0.000 2.067 465 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 465 A C 1.705 179.316 177.584 0.045 0.000 1.158 465 A CA 1.006 53.052 52.037 0.015 0.000 0.661 465 A CB -0.250 18.751 19.000 0.001 0.000 0.801 465 A HN 0.362 nan 8.150 nan 0.000 0.452 466 E N -0.543 119.695 120.200 0.063 0.000 2.333 466 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 466 E C 1.596 178.253 176.600 0.095 0.000 1.007 466 E CA 0.635 57.078 56.400 0.072 0.000 0.845 466 E CB -0.369 29.377 29.700 0.077 0.000 0.766 466 E HN 0.682 nan 8.360 nan 0.000 0.507 467 G N 1.847 110.721 108.800 0.123 0.000 2.561 467 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.289 467 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.289 467 G C 0.524 175.536 174.900 0.186 0.000 1.169 467 G CA 0.548 45.731 45.100 0.139 0.000 0.980 467 G HN 0.275 nan 8.290 nan 0.000 0.550 468 D N 0.299 120.798 120.400 0.165 0.000 2.323 468 D HA 0.170 4.810 4.640 -0.000 0.000 0.209 468 D C 2.465 178.881 176.300 0.194 0.000 0.973 468 D CA 0.570 54.702 54.000 0.219 0.000 0.874 468 D CB -0.076 40.808 40.800 0.141 0.000 0.930 468 D HN 0.294 nan 8.370 nan 0.000 0.521 469 R N 0.472 121.044 120.500 0.119 0.000 2.133 469 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 469 R C 1.953 178.304 176.300 0.086 0.000 1.151 469 R CA 0.504 56.651 56.100 0.079 0.000 0.971 469 R CB -0.838 29.494 30.300 0.054 0.000 0.866 469 R HN 0.202 nan 8.270 nan 0.000 0.447 470 L N 0.166 121.455 121.223 0.110 0.000 2.034 470 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 470 L C -0.035 176.792 176.870 -0.072 0.000 1.077 470 L CA 1.890 56.744 54.840 0.023 0.000 0.769 470 L CB -0.687 41.397 42.059 0.043 0.000 0.890 470 L HN 0.246 nan 8.230 nan 0.000 0.435 471 H N -0.215 118.907 119.070 0.086 0.000 2.723 471 H HA 0.487 5.043 4.556 -0.000 0.000 0.294 471 H C 0.515 175.872 175.328 0.048 0.000 1.079 471 H CA 0.190 56.297 56.048 0.098 0.000 1.411 471 H CB 0.525 30.448 29.762 0.269 0.000 1.439 471 H HN 0.412 nan 8.280 nan 0.000 0.474 472 S N 2.243 117.993 115.700 0.084 0.000 2.786 472 S HA 0.427 4.897 4.470 -0.000 0.000 0.307 472 S C 0.891 175.508 174.600 0.028 0.000 1.121 472 S CA -1.173 57.045 58.200 0.030 0.000 0.975 472 S CB 1.755 64.950 63.200 -0.009 0.000 1.220 472 S HN 0.662 nan 8.310 nan 0.000 0.550 473 R N 0.291 120.787 120.500 -0.007 0.000 2.310 473 R HA 0.196 4.535 4.340 -0.000 0.000 0.202 473 R C 1.333 177.614 176.300 -0.031 0.000 0.933 473 R CA 0.000 56.087 56.100 -0.021 0.000 1.054 473 R CB -0.190 30.084 30.300 -0.044 0.000 0.985 473 R HN 0.594 nan 8.270 nan 0.000 0.489 474 K N 0.608 120.995 120.400 -0.023 0.000 2.362 474 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 474 K C 1.101 177.685 176.600 -0.027 0.000 1.045 474 K CA 1.036 57.313 56.287 -0.017 0.000 0.936 474 K CB 0.068 32.562 32.500 -0.010 0.000 0.747 474 K HN 0.265 nan 8.250 nan 0.000 0.467 475 L N 0.017 121.209 121.223 -0.052 0.000 2.858 475 L HA 0.167 4.507 4.340 -0.000 0.000 0.251 475 L C 0.186 176.984 176.870 -0.119 0.000 1.149 475 L CA -0.395 54.370 54.840 -0.124 0.000 0.955 475 L CB 0.330 42.331 42.059 -0.097 0.000 1.289 475 L HN -0.044 nan 8.230 nan 0.000 0.542 476 R N 1.456 121.910 120.500 -0.076 0.000 2.489 476 R HA 0.169 4.509 4.340 -0.000 0.000 0.287 476 R C 0.555 176.791 176.300 -0.107 0.000 1.053 476 R CA 0.127 56.189 56.100 -0.065 0.000 1.036 476 R CB 0.737 30.993 30.300 -0.073 0.000 0.966 476 R HN 0.125 nan 8.270 nan 0.000 0.432 477 T N -1.004 113.517 114.554 -0.055 0.000 2.849 477 T HA 0.209 4.559 4.350 -0.000 0.000 0.276 477 T C 1.060 175.759 174.700 -0.002 0.000 0.971 477 T CA -0.636 61.460 62.100 -0.008 0.000 0.949 477 T CB 0.418 69.325 68.868 0.065 0.000 1.093 477 T HN 0.370 nan 8.240 nan 0.000 0.545 478 F N 1.492 121.455 119.950 0.022 0.000 2.259 478 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 478 F C 2.021 177.854 175.800 0.055 0.000 1.088 478 F CA 0.822 58.845 58.000 0.039 0.000 1.358 478 F CB -0.546 38.480 39.000 0.043 0.000 1.040 478 F HN 0.603 nan 8.300 nan 0.000 0.505 479 N N -0.183 118.660 118.700 0.238 0.000 2.276 479 N HA 0.003 4.743 4.740 -0.000 0.000 0.212 479 N C -0.113 175.446 175.510 0.081 0.000 1.127 479 N CA -0.090 53.061 53.050 0.168 0.000 0.834 479 N CB -0.637 37.932 38.487 0.137 0.000 1.014 479 N HN 0.004 nan 8.380 nan 0.000 0.491 480 E N 2.048 122.273 120.200 0.041 0.000 2.820 480 E HA 0.011 4.361 4.350 -0.000 0.000 0.251 480 E C -2.157 174.378 176.600 -0.109 0.000 0.944 480 E CA -1.010 55.372 56.400 -0.029 0.000 0.955 480 E CB 0.160 29.847 29.700 -0.023 0.000 0.904 480 E HN 0.265 nan 8.360 nan 0.000 0.513 481 P HA 0.011 nan 4.420 nan 0.000 0.269 481 P C -2.159 174.952 177.300 -0.315 0.000 1.209 481 P CA -0.872 62.041 63.100 -0.312 0.000 0.776 481 P CB 0.526 31.891 31.700 -0.557 0.000 0.876 482 P HA -0.112 nan 4.420 nan 0.000 0.215 482 P C 0.177 177.391 177.300 -0.144 0.000 1.153 482 P CA 1.221 63.985 63.100 -0.559 0.000 0.853 482 P CB -0.082 31.025 31.700 -0.988 0.000 0.788 483 F N 0.216 120.000 119.950 -0.278 0.000 2.529 483 F HA 0.135 4.662 4.527 -0.000 0.000 0.365 483 F C 1.672 177.478 175.800 0.011 0.000 1.102 483 F CA -1.154 56.754 58.000 -0.155 0.000 1.271 483 F CB -0.667 38.284 39.000 -0.082 0.000 1.120 483 F HN -0.169 nan 8.300 nan 0.000 0.579 484 R N 0.000 120.571 120.500 0.118 0.000 2.786 484 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 484 R CA 0.000 56.117 56.100 0.028 0.000 0.921 484 R CB 0.000 29.928 30.300 -0.620 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535