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_F 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 0.000 176.825 176.870 -0.074 0.000 1.165 8 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 8 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 9 T N 1.644 116.104 114.554 -0.157 0.000 2.936 9 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 9 T C -2.245 172.220 174.700 -0.392 0.000 1.003 9 T CA -1.575 60.248 62.100 -0.462 0.000 1.005 9 T CB 1.760 70.432 68.868 -0.327 0.000 1.097 9 T HN 0.480 nan 8.240 nan 0.000 0.532 10 P HA -0.153 nan 4.420 nan 0.000 0.208 10 P C 1.781 178.990 177.300 -0.151 0.000 1.180 10 P CA 2.244 65.181 63.100 -0.271 0.000 0.935 10 P CB -0.476 31.078 31.700 -0.243 0.000 0.785 11 A N -0.682 122.065 122.820 -0.122 0.000 1.927 11 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 11 A C 2.243 179.796 177.584 -0.051 0.000 1.185 11 A CA 2.280 54.278 52.037 -0.065 0.000 0.639 11 A CB -1.562 17.412 19.000 -0.044 0.000 0.820 11 A HN 0.291 nan 8.150 nan 0.000 0.451 12 Q N -0.831 118.930 119.800 -0.064 0.000 2.050 12 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 12 Q C 2.505 178.487 176.000 -0.031 0.000 0.980 12 Q CA 1.407 57.187 55.803 -0.039 0.000 0.840 12 Q CB -0.445 28.268 28.738 -0.040 0.000 0.898 12 Q HN 0.691 nan 8.270 nan 0.000 0.424 13 A N 1.198 123.986 122.820 -0.054 0.000 1.883 13 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 13 A C 2.134 179.715 177.584 -0.006 0.000 1.186 13 A CA 1.339 53.357 52.037 -0.032 0.000 0.624 13 A CB -0.842 18.128 19.000 -0.050 0.000 0.822 13 A HN 0.295 nan 8.150 nan 0.000 0.444 14 L N -0.532 120.682 121.223 -0.015 0.000 2.042 14 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 14 L C 2.179 179.063 176.870 0.022 0.000 1.076 14 L CA 1.577 56.419 54.840 0.004 0.000 0.749 14 L CB -0.685 41.369 42.059 -0.009 0.000 0.893 14 L HN 0.354 nan 8.230 nan 0.000 0.432 15 D N -0.022 120.387 120.400 0.015 0.000 2.117 15 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 15 D C 2.107 178.432 176.300 0.041 0.000 0.982 15 D CA 1.183 55.200 54.000 0.027 0.000 0.828 15 D CB -0.044 40.767 40.800 0.018 0.000 0.967 15 D HN 0.239 nan 8.370 nan 0.000 0.464 16 K N 0.518 120.939 120.400 0.035 0.000 2.148 16 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 16 K C 2.262 178.903 176.600 0.069 0.000 1.050 16 K CA 0.457 56.772 56.287 0.046 0.000 0.942 16 K CB -0.009 32.512 32.500 0.035 0.000 0.724 16 K HN 0.074 nan 8.250 nan 0.000 0.446 17 L N 0.757 122.021 121.223 0.069 0.000 2.005 17 L HA -0.208 4.131 4.340 -0.000 0.000 0.207 17 L C 2.154 179.104 176.870 0.133 0.000 1.072 17 L CA 1.274 56.170 54.840 0.094 0.000 0.744 17 L CB -0.541 41.559 42.059 0.068 0.000 0.895 17 L HN 0.267 nan 8.230 nan 0.000 0.433 18 D N 0.164 120.629 120.400 0.110 0.000 2.126 18 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 18 D C 2.066 178.460 176.300 0.156 0.000 1.001 18 D CA 1.764 55.846 54.000 0.137 0.000 0.841 18 D CB 0.016 40.870 40.800 0.090 0.000 0.949 18 D HN 0.351 nan 8.370 nan 0.000 0.446 19 A N 1.206 124.091 122.820 0.108 0.000 1.829 19 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 19 A C 2.537 180.182 177.584 0.102 0.000 1.207 19 A CA 1.324 53.414 52.037 0.087 0.000 0.622 19 A CB -1.174 17.864 19.000 0.064 0.000 0.846 19 A HN 0.244 nan 8.150 nan 0.000 0.447 20 L N -2.036 119.254 121.223 0.111 0.000 2.064 20 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 20 L C 2.607 179.570 176.870 0.155 0.000 1.077 20 L CA 2.231 57.142 54.840 0.118 0.000 0.766 20 L CB -0.596 41.538 42.059 0.125 0.000 0.890 20 L HN 0.662 nan 8.230 nan 0.000 0.435 21 Y N 0.984 121.325 120.300 0.068 0.000 2.070 21 Y HA -0.269 4.281 4.550 -0.000 0.000 0.279 21 Y C 2.667 178.595 175.900 0.047 0.000 1.134 21 Y CA 1.772 59.913 58.100 0.069 0.000 1.113 21 Y CB -0.324 38.189 38.460 0.088 0.000 0.981 21 Y HN 0.150 nan 8.280 nan 0.000 0.487 22 E N 0.445 120.645 120.200 -0.000 0.000 2.086 22 E HA -0.345 4.005 4.350 -0.000 0.000 0.200 22 E C 2.157 178.693 176.600 -0.105 0.000 1.012 22 E CA 1.789 58.130 56.400 -0.099 0.000 0.812 22 E CB -0.723 28.988 29.700 0.019 0.000 0.743 22 E HN 0.675 nan 8.360 nan 0.000 0.453 23 Q N 0.423 120.205 119.800 -0.030 0.000 2.045 23 Q HA -0.158 4.181 4.340 -0.000 0.000 0.206 23 Q C 2.400 178.388 176.000 -0.019 0.000 0.991 23 Q CA 2.050 57.848 55.803 -0.008 0.000 0.851 23 Q CB -0.008 28.745 28.738 0.024 0.000 0.911 23 Q HN 0.155 nan 8.270 nan 0.000 0.418 24 S N -0.132 115.547 115.700 -0.035 0.000 2.356 24 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 24 S C 1.892 176.450 174.600 -0.070 0.000 1.032 24 S CA 1.239 59.436 58.200 -0.004 0.000 1.005 24 S CB -0.519 62.676 63.200 -0.009 0.000 0.867 24 S HN 0.458 nan 8.310 nan 0.000 0.449 25 V N 1.859 121.614 119.914 -0.266 0.000 2.343 25 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 25 V C 2.010 178.015 176.094 -0.148 0.000 1.051 25 V CA 1.866 64.000 62.300 -0.278 0.000 1.036 25 V CB -0.562 30.981 31.823 -0.466 0.000 0.654 25 V HN 0.368 nan 8.190 nan 0.000 0.451 26 V N 0.833 120.681 119.914 -0.110 0.000 2.343 26 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 26 V C 2.959 179.053 176.094 0.001 0.000 1.051 26 V CA 2.181 64.451 62.300 -0.050 0.000 1.036 26 V CB -1.325 30.480 31.823 -0.032 0.000 0.654 26 V HN 0.695 nan 8.190 nan 0.000 0.451 27 A N -0.877 121.975 122.820 0.053 0.000 1.969 27 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 27 A C 2.255 179.983 177.584 0.240 0.000 1.169 27 A CA 1.656 53.792 52.037 0.167 0.000 0.635 27 A CB -0.388 18.744 19.000 0.221 0.000 0.810 27 A HN 0.484 nan 8.150 nan 0.000 0.445 28 L N -1.271 119.978 121.223 0.043 0.000 2.095 28 L HA -0.072 4.267 4.340 -0.000 0.000 0.204 28 L C 2.776 179.511 176.870 -0.225 0.000 1.080 28 L CA 0.985 55.621 54.840 -0.340 0.000 0.759 28 L CB -0.320 41.443 42.059 -0.494 0.000 0.914 28 L HN 0.369 nan 8.230 nan 0.000 0.439 29 R N -0.187 120.230 120.500 -0.138 0.000 2.091 29 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 29 R C 2.004 178.258 176.300 -0.077 0.000 1.136 29 R CA 2.003 58.034 56.100 -0.115 0.000 0.959 29 R CB -0.408 29.845 30.300 -0.079 0.000 0.856 29 R HN 0.387 nan 8.270 nan 0.000 0.437 30 N N 0.317 119.006 118.700 -0.019 0.000 2.058 30 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 30 N C 1.640 177.181 175.510 0.052 0.000 1.037 30 N CA 1.768 54.832 53.050 0.022 0.000 0.848 30 N CB -0.197 38.324 38.487 0.056 0.000 1.021 30 N HN 0.242 nan 8.380 nan 0.000 0.422 31 A N 0.491 123.376 122.820 0.110 0.000 1.917 31 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 31 A C 2.296 179.943 177.584 0.106 0.000 1.182 31 A CA 1.367 53.541 52.037 0.228 0.000 0.633 31 A CB -0.879 18.400 19.000 0.465 0.000 0.819 31 A HN 0.415 nan 8.150 nan 0.000 0.448 32 I N -0.594 119.857 120.570 -0.198 0.000 2.252 32 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 32 I C 2.718 178.754 176.117 -0.134 0.000 1.102 32 I CA 1.063 62.106 61.300 -0.428 0.000 1.385 32 I CB -0.666 37.025 38.000 -0.515 0.000 1.064 32 I HN 0.408 nan 8.210 nan 0.000 0.414 33 G N 0.923 109.678 108.800 -0.074 0.000 2.433 33 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 33 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 33 G C 1.336 176.245 174.900 0.014 0.000 1.186 33 G CA 0.944 46.025 45.100 -0.031 0.000 0.779 33 G HN 0.311 nan 8.290 nan 0.000 0.543 34 N N -0.515 118.216 118.700 0.051 0.000 2.192 34 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 34 N C 1.658 177.228 175.510 0.099 0.000 1.013 34 N CA 1.223 54.317 53.050 0.073 0.000 0.863 34 N CB -0.388 38.163 38.487 0.107 0.000 0.990 34 N HN 0.555 nan 8.380 nan 0.000 0.430 35 Y N 0.831 121.160 120.300 0.048 0.000 2.206 35 Y HA 0.104 4.653 4.550 -0.000 0.000 0.292 35 Y C 1.967 177.875 175.900 0.013 0.000 1.123 35 Y CA 1.042 59.191 58.100 0.081 0.000 1.142 35 Y CB -0.251 38.334 38.460 0.208 0.000 1.006 35 Y HN -0.043 nan 8.280 nan 0.000 0.518 36 I N 0.146 120.714 120.570 -0.003 0.000 2.163 36 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 36 I C 2.479 178.520 176.117 -0.128 0.000 1.085 36 I CA 2.079 63.328 61.300 -0.085 0.000 1.347 36 I CB -0.849 37.135 38.000 -0.028 0.000 1.044 36 I HN 0.426 nan 8.210 nan 0.000 0.408 37 T N -1.889 112.615 114.554 -0.083 0.000 2.732 37 T HA -0.100 4.250 4.350 -0.000 0.000 0.261 37 T C 1.829 176.475 174.700 -0.091 0.000 1.040 37 T CA 1.454 63.510 62.100 -0.072 0.000 1.145 37 T CB -0.489 68.355 68.868 -0.040 0.000 0.866 37 T HN 0.431 nan 8.240 nan 0.000 0.427 38 S N -0.196 115.448 115.700 -0.094 0.000 2.506 38 S HA 0.520 4.990 4.470 -0.000 0.000 0.219 38 S C 1.810 176.321 174.600 -0.149 0.000 1.031 38 S CA 0.403 58.547 58.200 -0.095 0.000 0.911 38 S CB 0.093 63.263 63.200 -0.051 0.000 0.812 38 S HN 1.423 nan 8.310 nan 0.000 0.497 39 G N 1.487 110.138 108.800 -0.248 0.000 2.131 39 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 39 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 39 G C -0.265 174.558 174.900 -0.130 0.000 0.990 39 G CA 0.117 44.982 45.100 -0.393 0.000 0.671 39 G HN 0.720 nan 8.290 nan 0.000 0.521 40 E N -0.065 120.132 120.200 -0.005 0.000 2.354 40 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 40 E C -0.134 176.587 176.600 0.201 0.000 1.036 40 E CA -0.609 55.834 56.400 0.072 0.000 0.876 40 E CB 0.395 30.131 29.700 0.061 0.000 1.009 40 E HN 0.129 nan 8.360 nan 0.000 0.416 41 L N 5.071 126.343 121.223 0.081 0.000 2.334 41 L HA 0.461 4.800 4.340 -0.000 0.000 0.272 41 L C -2.120 174.757 176.870 0.012 0.000 1.020 41 L CA -1.981 52.861 54.840 0.003 0.000 0.812 41 L CB 0.982 42.925 42.059 -0.193 0.000 1.264 41 L HN 0.583 nan 8.230 nan 0.000 0.439 42 P HA 0.179 nan 4.420 nan 0.000 0.274 42 P C -1.374 175.905 177.300 -0.036 0.000 1.231 42 P CA -0.538 62.592 63.100 0.050 0.000 0.790 42 P CB 0.342 32.142 31.700 0.166 0.000 0.951 43 D N 2.281 122.653 120.400 -0.048 0.000 2.325 43 D HA -0.012 4.628 4.640 -0.000 0.000 0.251 43 D C 0.559 176.807 176.300 -0.087 0.000 1.196 43 D CA -0.302 53.661 54.000 -0.061 0.000 0.866 43 D CB 0.900 41.670 40.800 -0.049 0.000 1.101 43 D HN 0.195 nan 8.370 nan 0.000 0.476 44 E N 2.861 123.018 120.200 -0.071 0.000 2.208 44 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 44 E C 1.334 177.887 176.600 -0.078 0.000 1.014 44 E CA 1.125 57.484 56.400 -0.069 0.000 0.819 44 E CB -0.255 29.419 29.700 -0.042 0.000 0.735 44 E HN 0.666 nan 8.360 nan 0.000 0.469 45 N N 0.405 119.063 118.700 -0.070 0.000 2.106 45 N HA -0.098 4.641 4.740 -0.000 0.000 0.188 45 N C 1.635 177.092 175.510 -0.087 0.000 1.029 45 N CA 1.719 54.730 53.050 -0.065 0.000 0.848 45 N CB -0.190 38.268 38.487 -0.049 0.000 1.007 45 N HN 0.142 nan 8.380 nan 0.000 0.423 46 A N 0.453 123.207 122.820 -0.111 0.000 1.969 46 A HA -0.068 4.251 4.320 -0.000 0.000 0.218 46 A C 2.177 179.635 177.584 -0.209 0.000 1.169 46 A CA 1.003 52.956 52.037 -0.140 0.000 0.635 46 A CB -0.388 18.525 19.000 -0.145 0.000 0.810 46 A HN 0.321 nan 8.150 nan 0.000 0.445 47 R N -0.317 120.029 120.500 -0.257 0.000 2.062 47 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 47 R C 1.951 178.156 176.300 -0.158 0.000 1.136 47 R CA 1.296 57.210 56.100 -0.310 0.000 0.948 47 R CB -0.256 29.883 30.300 -0.268 0.000 0.845 47 R HN 0.241 nan 8.270 nan 0.000 0.430 48 K N 0.784 121.121 120.400 -0.106 0.000 2.160 48 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 48 K C 1.977 178.540 176.600 -0.062 0.000 1.047 48 K CA 1.286 57.533 56.287 -0.067 0.000 0.930 48 K CB -0.160 32.309 32.500 -0.052 0.000 0.720 48 K HN 0.099 nan 8.250 nan 0.000 0.450 49 Q N 0.010 119.766 119.800 -0.073 0.000 2.436 49 Q HA -0.022 4.318 4.340 -0.000 0.000 0.209 49 Q C 0.284 176.254 176.000 -0.050 0.000 0.965 49 Q CA 1.037 56.807 55.803 -0.056 0.000 0.910 49 Q CB 0.118 28.821 28.738 -0.059 0.000 0.980 49 Q HN 0.462 nan 8.270 nan 0.000 0.491 50 G N -0.320 108.440 108.800 -0.067 0.000 2.226 50 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.176 50 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.176 50 G C 0.264 175.132 174.900 -0.054 0.000 1.042 50 G CA 0.210 45.289 45.100 -0.036 0.000 0.732 50 G HN 0.348 nan 8.290 nan 0.000 0.494 51 L N -0.887 120.235 121.223 -0.169 0.000 2.005 51 L HA 0.206 4.546 4.340 -0.000 0.000 0.207 51 L C 2.345 179.194 176.870 -0.035 0.000 1.072 51 L CA 1.830 56.520 54.840 -0.250 0.000 0.744 51 L CB -0.100 41.561 42.059 -0.663 0.000 0.895 51 L HN 0.458 nan 8.230 nan 0.000 0.433 52 F N -1.578 118.384 119.950 0.019 0.000 2.695 52 F HA 0.131 4.658 4.527 -0.000 0.000 0.303 52 F C 0.889 176.679 175.800 -0.017 0.000 1.091 52 F CA -0.941 57.061 58.000 0.004 0.000 1.300 52 F CB 0.438 39.465 39.000 0.045 0.000 1.071 52 F HN -0.214 nan 8.300 nan 0.000 0.578 53 V N 1.047 121.066 119.914 0.176 0.000 2.843 53 V HA -0.133 3.987 4.120 -0.000 0.000 0.305 53 V C 0.061 176.263 176.094 0.180 0.000 1.065 53 V CA -0.257 62.147 62.300 0.173 0.000 1.116 53 V CB 0.124 32.029 31.823 0.136 0.000 0.968 53 V HN 0.061 nan 8.190 nan 0.000 0.487 54 Y N 4.843 125.268 120.300 0.209 0.000 2.314 54 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 54 Y C -1.688 174.319 175.900 0.179 0.000 1.266 54 Y CA -1.898 56.341 58.100 0.232 0.000 1.391 54 Y CB 0.129 38.711 38.460 0.203 0.000 1.306 54 Y HN 0.481 nan 8.280 nan 0.000 0.558 55 P HA 0.070 nan 4.420 nan 0.000 0.272 55 P C -0.980 176.428 177.300 0.180 0.000 1.240 55 P CA -0.387 62.844 63.100 0.218 0.000 0.791 55 P CB 0.780 32.595 31.700 0.192 0.000 0.978 56 S N 1.034 116.807 115.700 0.122 0.000 2.659 56 S HA 0.501 4.971 4.470 -0.000 0.000 0.312 56 S C -1.159 173.479 174.600 0.063 0.000 1.114 56 S CA -0.658 57.595 58.200 0.089 0.000 1.063 56 S CB -0.311 62.938 63.200 0.082 0.000 0.996 56 S HN 0.294 nan 8.310 nan 0.000 0.478 57 L N 5.688 126.942 121.223 0.052 0.000 2.275 57 L HA 0.720 5.060 4.340 -0.000 0.000 0.288 57 L C -0.473 176.416 176.870 0.031 0.000 1.046 57 L CA 0.587 55.457 54.840 0.050 0.000 0.805 57 L CB 1.300 43.406 42.059 0.079 0.000 1.193 57 L HN 0.663 nan 8.230 nan 0.000 0.426 58 T N 4.452 119.028 114.554 0.036 0.000 2.861 58 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 58 T C -0.983 173.761 174.700 0.073 0.000 1.003 58 T CA -0.482 61.648 62.100 0.051 0.000 0.977 58 T CB 1.723 70.623 68.868 0.055 0.000 0.996 58 T HN 0.351 nan 8.240 nan 0.000 0.448 59 V N 2.921 122.913 119.914 0.131 0.000 2.588 59 V HA 0.652 4.772 4.120 -0.000 0.000 0.304 59 V C -0.111 176.162 176.094 0.298 0.000 1.042 59 V CA -0.673 61.747 62.300 0.200 0.000 0.877 59 V CB 2.184 34.132 31.823 0.207 0.000 0.996 59 V HN 1.013 nan 8.190 nan 0.000 0.425 60 T N 3.393 118.116 114.554 0.282 0.000 2.908 60 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 60 T C -1.620 173.207 174.700 0.212 0.000 1.034 60 T CA -0.412 61.843 62.100 0.258 0.000 1.010 60 T CB 1.846 70.858 68.868 0.239 0.000 1.068 60 T HN 0.672 nan 8.240 nan 0.000 0.481 61 W N 3.814 125.007 121.300 -0.178 0.000 2.830 61 W HA 0.354 5.014 4.660 -0.000 0.000 0.335 61 W C 0.418 176.847 176.519 -0.149 0.000 1.043 61 W CA -1.487 55.669 57.345 -0.317 0.000 1.239 61 W CB 1.201 30.071 29.460 -0.983 0.000 1.378 61 W HN 0.781 nan 8.180 nan 0.000 0.456 62 D N 2.620 122.781 120.400 -0.398 0.000 2.350 62 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 62 D C 1.468 177.346 176.300 -0.704 0.000 0.968 62 D CA 1.013 54.764 54.000 -0.416 0.000 0.894 62 D CB -0.221 40.408 40.800 -0.284 0.000 0.909 62 D HN 0.894 nan 8.370 nan 0.000 0.520 63 G N 0.618 108.473 108.800 -1.576 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 0.089 174.305 174.900 -1.140 0.000 1.018 63 G CA 0.379 44.373 45.100 -1.842 0.000 0.728 63 G HN 0.936 nan 8.290 nan 0.000 0.508 64 S N -0.860 114.313 115.700 -0.878 0.000 2.721 64 S HA 0.728 5.198 4.470 -0.000 0.000 0.264 64 S C -0.580 173.991 174.600 -0.049 0.000 1.161 64 S CA 0.139 58.160 58.200 -0.299 0.000 1.113 64 S CB 2.184 65.254 63.200 -0.216 0.000 1.079 64 S HN 0.695 nan 8.310 nan 0.000 0.479 65 T N 2.289 116.933 114.554 0.149 0.000 2.893 65 T HA 0.475 4.824 4.350 -0.000 0.000 0.293 65 T C 1.528 176.287 174.700 0.098 0.000 1.027 65 T CA -0.383 61.826 62.100 0.182 0.000 0.988 65 T CB 1.882 70.933 68.868 0.306 0.000 1.043 65 T HN 0.709 nan 8.240 nan 0.000 0.461 66 T N 0.063 114.642 114.554 0.042 0.000 2.708 66 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 66 T C 0.882 175.589 174.700 0.012 0.000 1.037 66 T CA 1.036 63.148 62.100 0.020 0.000 1.146 66 T CB -0.249 68.621 68.868 0.004 0.000 0.865 66 T HN 0.691 nan 8.240 nan 0.000 0.435 67 N N 1.510 120.201 118.700 -0.015 0.000 2.844 67 N HA 0.331 5.071 4.740 -0.000 0.000 0.268 67 N C -3.512 171.943 175.510 -0.092 0.000 1.574 67 N CA -1.610 51.418 53.050 -0.037 0.000 0.838 67 N CB 0.749 39.210 38.487 -0.043 0.000 1.177 67 N HN 0.193 nan 8.380 nan 0.000 0.495 68 P HA 0.243 nan 4.420 nan 0.000 0.267 68 P C -2.437 174.774 177.300 -0.149 0.000 1.209 68 P CA -0.537 62.447 63.100 -0.194 0.000 0.763 68 P CB 0.101 31.829 31.700 0.048 0.000 0.816 69 P HA 0.045 nan 4.420 nan 0.000 0.262 69 P C 0.429 177.701 177.300 -0.046 0.000 1.199 69 P CA 0.312 63.340 63.100 -0.120 0.000 0.763 69 P CB 0.436 32.054 31.700 -0.137 0.000 0.790 70 K N 1.366 121.742 120.400 -0.040 0.000 2.402 70 K HA 0.145 4.464 4.320 -0.000 0.000 0.204 70 K C 1.013 177.588 176.600 -0.042 0.000 1.056 70 K CA 0.410 56.685 56.287 -0.021 0.000 1.069 70 K CB 0.372 32.872 32.500 -0.001 0.000 0.888 70 K HN 0.296 nan 8.250 nan 0.000 0.546 71 T N 0.304 114.821 114.554 -0.062 0.000 3.034 71 T HA 0.085 4.435 4.350 -0.000 0.000 0.248 71 T C 0.911 175.547 174.700 -0.106 0.000 1.040 71 T CA -0.087 61.971 62.100 -0.070 0.000 1.107 71 T CB 0.498 69.330 68.868 -0.061 0.000 0.932 71 T HN 0.120 nan 8.240 nan 0.000 0.474 72 R N 1.102 121.511 120.500 -0.152 0.000 2.697 72 R HA 0.211 4.551 4.340 -0.000 0.000 0.265 72 R C 1.287 177.432 176.300 -0.259 0.000 1.009 72 R CA 0.370 56.311 56.100 -0.265 0.000 1.099 72 R CB 0.257 30.350 30.300 -0.345 0.000 0.965 72 R HN 0.226 nan 8.270 nan 0.000 0.428 73 A N 4.752 127.378 122.820 -0.323 0.000 2.021 73 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 73 A C 0.174 177.720 177.584 -0.064 0.000 1.163 73 A CA 0.712 52.671 52.037 -0.130 0.000 0.676 73 A CB -0.161 18.870 19.000 0.052 0.000 0.818 73 A HN 0.649 nan 8.150 nan 0.000 0.453 74 F N -4.772 115.143 119.950 -0.058 0.000 2.706 74 F HA 0.664 5.190 4.527 -0.000 0.000 0.328 74 F C 0.823 176.542 175.800 -0.135 0.000 1.123 74 F CA -1.367 56.581 58.000 -0.086 0.000 0.978 74 F CB 0.496 39.450 39.000 -0.076 0.000 1.404 74 F HN 0.433 nan 8.300 nan 0.000 0.497 75 G N 1.359 110.250 108.800 0.152 0.000 2.295 75 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.287 75 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.287 75 G C -0.240 174.466 174.900 -0.322 0.000 1.055 75 G CA 0.095 45.158 45.100 -0.062 0.000 0.922 75 G HN 0.767 nan 8.290 nan 0.000 0.503 76 R N -1.695 118.532 120.500 -0.455 0.000 2.919 76 R HA 0.760 5.100 4.340 -0.000 0.000 0.260 76 R C -1.086 174.616 176.300 -0.998 0.000 1.067 76 R CA -0.884 54.878 56.100 -0.563 0.000 1.003 76 R CB 1.081 31.244 30.300 -0.227 0.000 1.192 76 R HN 0.068 nan 8.270 nan 0.000 0.488 77 F N -0.399 119.013 119.950 -0.896 0.000 2.493 77 F HA 0.283 4.810 4.527 -0.000 0.000 0.329 77 F C 1.236 176.799 175.800 -0.395 0.000 1.126 77 F CA -0.464 57.002 58.000 -0.889 0.000 0.937 77 F CB 2.232 40.315 39.000 -1.527 0.000 1.146 77 F HN 0.455 nan 8.300 nan 0.000 0.442 78 T N 0.947 115.466 114.554 -0.058 0.000 2.851 78 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 78 T C 0.028 174.877 174.700 0.248 0.000 1.043 78 T CA 1.454 63.598 62.100 0.073 0.000 1.140 78 T CB -0.236 68.691 68.868 0.098 0.000 0.872 78 T HN 0.714 nan 8.240 nan 0.000 0.446 79 H N -1.128 118.186 119.070 0.408 0.000 2.960 79 H HA 0.810 5.366 4.556 -0.000 0.000 0.303 79 H C -0.864 174.793 175.328 0.548 0.000 1.412 79 H CA -1.208 55.081 56.048 0.402 0.000 1.227 79 H CB 0.712 30.617 29.762 0.239 0.000 1.912 79 H HN 0.059 nan 8.280 nan 0.000 0.583 80 A N -0.218 122.929 122.820 0.545 0.000 2.295 80 A HA 0.837 5.157 4.320 -0.000 0.000 0.318 80 A C 0.585 178.364 177.584 0.324 0.000 1.134 80 A CA 0.097 52.333 52.037 0.332 0.000 0.827 80 A CB 0.116 19.059 19.000 -0.095 0.000 1.136 80 A HN 1.605 nan 8.150 nan 0.000 0.493 81 G N -0.611 108.311 108.800 0.203 0.000 2.339 81 G HA2 0.408 4.368 3.960 -0.000 0.000 0.275 81 G HA3 0.408 4.368 3.960 -0.000 0.000 0.275 81 G C -0.805 174.130 174.900 0.058 0.000 1.323 81 G CA -0.144 45.000 45.100 0.074 0.000 0.927 81 G HN 1.155 nan 8.290 nan 0.000 0.486 82 S N -0.219 115.455 115.700 -0.043 0.000 2.451 82 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 82 S C -1.479 173.059 174.600 -0.103 0.000 1.116 82 S CA -0.261 57.966 58.200 0.045 0.000 1.093 82 S CB 0.974 64.227 63.200 0.088 0.000 1.017 82 S HN 0.466 nan 8.310 nan 0.000 0.482 83 Y N 1.051 121.411 120.300 0.101 0.000 2.341 83 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 83 Y C 0.670 176.554 175.900 -0.028 0.000 0.965 83 Y CA -0.613 57.512 58.100 0.041 0.000 1.108 83 Y CB 1.943 40.417 38.460 0.023 0.000 1.180 83 Y HN 0.538 nan 8.280 nan 0.000 0.458 84 T N 1.107 115.702 114.554 0.068 0.000 2.887 84 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 84 T C -1.152 173.523 174.700 -0.041 0.000 1.087 84 T CA -0.379 61.724 62.100 0.004 0.000 1.009 84 T CB 1.904 70.772 68.868 0.000 0.000 1.203 84 T HN 0.691 nan 8.240 nan 0.000 0.518 85 T N 0.853 115.383 114.554 -0.041 0.000 2.907 85 T HA 0.501 4.850 4.350 -0.000 0.000 0.344 85 T C -0.931 173.750 174.700 -0.031 0.000 1.675 85 T CA -0.287 61.779 62.100 -0.057 0.000 1.076 85 T CB 0.909 69.723 68.868 -0.091 0.000 1.483 85 T HN 0.990 nan 8.240 nan 0.000 0.487 86 T N 2.342 116.859 114.554 -0.061 0.000 2.904 86 T HA 0.736 5.086 4.350 -0.000 0.000 0.290 86 T C -0.019 174.623 174.700 -0.096 0.000 1.018 86 T CA -0.796 61.273 62.100 -0.052 0.000 1.075 86 T CB 0.495 69.278 68.868 -0.141 0.000 0.986 86 T HN 0.459 nan 8.240 nan 0.000 0.523 87 I N 0.989 121.541 120.570 -0.030 0.000 2.740 87 I HA 0.619 4.789 4.170 -0.000 0.000 0.303 87 I C 0.366 176.463 176.117 -0.033 0.000 1.044 87 I CA -0.485 60.782 61.300 -0.055 0.000 1.064 87 I CB 2.037 40.039 38.000 0.003 0.000 1.249 87 I HN 0.905 nan 8.210 nan 0.000 0.433 88 T N 4.008 118.472 114.554 -0.150 0.000 2.864 88 T HA 0.397 4.746 4.350 -0.000 0.000 0.299 88 T C -0.582 173.914 174.700 -0.341 0.000 1.166 88 T CA -0.505 61.456 62.100 -0.232 0.000 1.007 88 T CB 0.988 69.878 68.868 0.037 0.000 1.219 88 T HN 0.604 nan 8.240 nan 0.000 0.506 89 R N 0.962 121.056 120.500 -0.677 0.000 3.109 89 R HA -0.138 4.202 4.340 -0.000 0.000 0.241 89 R C -2.293 173.983 176.300 -0.039 0.000 0.882 89 R CA 0.449 56.403 56.100 -0.244 0.000 0.604 89 R CB -2.038 28.286 30.300 0.040 0.000 1.040 89 R HN 0.574 nan 8.270 nan 0.000 0.480 90 P HA -0.126 nan 4.420 nan 0.000 0.218 90 P C 1.292 178.628 177.300 0.060 0.000 1.148 90 P CA 1.212 64.320 63.100 0.014 0.000 0.822 90 P CB 0.180 31.879 31.700 -0.002 0.000 0.784 91 T N 0.145 114.719 114.554 0.034 0.000 2.674 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 91 T C 1.666 176.351 174.700 -0.025 0.000 1.039 91 T CA 1.168 63.281 62.100 0.022 0.000 1.150 91 T CB -1.057 67.830 68.868 0.031 0.000 0.864 91 T HN 0.021 nan 8.240 nan 0.000 0.427 92 L N 0.542 121.712 121.223 -0.089 0.000 2.043 92 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 92 L C 1.436 178.084 176.870 -0.371 0.000 1.075 92 L CA 1.833 56.509 54.840 -0.274 0.000 0.752 92 L CB -0.782 41.014 42.059 -0.439 0.000 0.891 92 L HN 0.225 nan 8.230 nan 0.000 0.432 93 F N -0.935 118.992 119.950 -0.039 0.000 2.732 93 F HA 0.189 4.716 4.527 -0.000 0.000 0.303 93 F C 2.150 177.966 175.800 0.027 0.000 1.110 93 F CA 0.239 58.241 58.000 0.004 0.000 1.355 93 F CB -0.412 38.598 39.000 0.016 0.000 1.081 93 F HN 0.077 nan 8.300 nan 0.000 0.565 94 R N 0.998 121.563 120.500 0.109 0.000 2.115 94 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 94 R C 2.004 178.326 176.300 0.037 0.000 1.133 94 R CA 2.504 58.639 56.100 0.058 0.000 0.935 94 R CB -1.023 29.292 30.300 0.025 0.000 0.853 94 R HN 0.144 nan 8.270 nan 0.000 0.433 95 S N -0.243 115.479 115.700 0.038 0.000 2.365 95 S HA -0.246 4.224 4.470 -0.000 0.000 0.221 95 S C 1.689 176.298 174.600 0.016 0.000 1.037 95 S CA 1.495 59.709 58.200 0.023 0.000 1.060 95 S CB -1.035 62.185 63.200 0.032 0.000 0.974 95 S HN 0.526 nan 8.310 nan 0.000 0.427 96 Y N 2.469 122.736 120.300 -0.055 0.000 2.040 96 Y HA -0.212 4.338 4.550 -0.000 0.000 0.275 96 Y C 2.128 177.901 175.900 -0.210 0.000 1.171 96 Y CA 1.524 59.561 58.100 -0.105 0.000 1.123 96 Y CB -0.764 37.701 38.460 0.009 0.000 0.963 96 Y HN 0.133 nan 8.280 nan 0.000 0.493 97 L N 0.213 121.335 121.223 -0.169 0.000 2.043 97 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 97 L C 2.374 179.022 176.870 -0.370 0.000 1.075 97 L CA 1.867 56.488 54.840 -0.365 0.000 0.752 97 L CB -0.756 41.261 42.059 -0.069 0.000 0.891 97 L HN 0.368 nan 8.230 nan 0.000 0.432 98 N N 0.182 118.756 118.700 -0.210 0.000 2.062 98 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 98 N C 1.818 177.204 175.510 -0.207 0.000 1.042 98 N CA 1.695 54.647 53.050 -0.163 0.000 0.845 98 N CB -0.146 38.288 38.487 -0.088 0.000 1.024 98 N HN 0.245 nan 8.380 nan 0.000 0.424 99 E N -0.553 119.514 120.200 -0.222 0.000 2.108 99 E HA -0.302 4.048 4.350 -0.000 0.000 0.203 99 E C 1.573 178.008 176.600 -0.275 0.000 1.022 99 E CA 1.439 57.715 56.400 -0.207 0.000 0.823 99 E CB -0.020 29.554 29.700 -0.210 0.000 0.744 99 E HN 0.476 nan 8.360 nan 0.000 0.456 100 Q N 0.200 119.677 119.800 -0.539 0.000 2.020 100 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 100 Q C 2.582 178.397 176.000 -0.309 0.000 0.974 100 Q CA 0.814 56.259 55.803 -0.598 0.000 0.829 100 Q CB -0.489 27.402 28.738 -1.412 0.000 0.894 100 Q HN 0.398 nan 8.270 nan 0.000 0.433 101 L N 0.648 121.688 121.223 -0.305 0.000 2.042 101 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 101 L C 2.427 179.318 176.870 0.035 0.000 1.076 101 L CA 1.478 56.301 54.840 -0.029 0.000 0.749 101 L CB -0.746 41.281 42.059 -0.053 0.000 0.893 101 L HN 0.258 nan 8.230 nan 0.000 0.432 102 T N 0.312 114.857 114.554 -0.015 0.000 2.652 102 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 102 T C 1.942 176.716 174.700 0.124 0.000 1.039 102 T CA 1.433 63.575 62.100 0.071 0.000 1.153 102 T CB -0.377 68.503 68.868 0.019 0.000 0.863 102 T HN 0.199 nan 8.240 nan 0.000 0.428 103 L N 0.398 121.654 121.223 0.054 0.000 2.013 103 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 103 L C 2.541 179.484 176.870 0.122 0.000 1.073 103 L CA 1.364 56.243 54.840 0.066 0.000 0.753 103 L CB -0.699 41.381 42.059 0.035 0.000 0.890 103 L HN 0.273 nan 8.230 nan 0.000 0.432 104 L N -2.176 119.114 121.223 0.112 0.000 2.109 104 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 104 L C 2.601 179.666 176.870 0.327 0.000 1.086 104 L CA 0.956 55.893 54.840 0.162 0.000 0.760 104 L CB -0.677 41.419 42.059 0.061 0.000 0.910 104 L HN 0.171 nan 8.230 nan 0.000 0.437 105 Y N 1.154 121.542 120.300 0.147 0.000 2.114 105 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 105 Y C 2.670 178.657 175.900 0.144 0.000 1.143 105 Y CA 1.696 59.885 58.100 0.147 0.000 1.135 105 Y CB -0.268 38.249 38.460 0.095 0.000 0.980 105 Y HN 0.191 nan 8.280 nan 0.000 0.499 106 Q N -0.394 119.486 119.800 0.134 0.000 1.961 106 Q HA -0.160 4.179 4.340 -0.000 0.000 0.197 106 Q C 1.971 177.976 176.000 0.008 0.000 0.977 106 Q CA 1.337 57.143 55.803 0.006 0.000 0.830 106 Q CB -0.377 28.396 28.738 0.058 0.000 0.896 106 Q HN 0.452 nan 8.270 nan 0.000 0.437 107 D N -0.150 120.268 120.400 0.030 0.000 2.158 107 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 107 D C 1.397 177.597 176.300 -0.167 0.000 0.995 107 D CA 1.533 55.486 54.000 -0.080 0.000 0.846 107 D CB 0.051 40.793 40.800 -0.096 0.000 0.941 107 D HN 0.306 nan 8.370 nan 0.000 0.456 108 Y N -0.865 119.466 120.300 0.051 0.000 2.430 108 Y HA 0.293 4.842 4.550 -0.000 0.000 0.248 108 Y C 1.467 177.520 175.900 0.254 0.000 1.108 108 Y CA 0.182 58.368 58.100 0.142 0.000 1.264 108 Y CB 0.884 39.307 38.460 -0.061 0.000 1.172 108 Y HN -0.066 nan 8.280 nan 0.000 0.520 109 G N 1.439 110.385 108.800 0.244 0.000 2.333 109 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.296 109 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.296 109 G C 0.139 175.197 174.900 0.264 0.000 1.059 109 G CA 0.070 45.240 45.100 0.118 0.000 1.050 109 G HN 0.592 nan 8.290 nan 0.000 0.508 110 A N -0.065 122.966 122.820 0.352 0.000 2.322 110 A HA 0.661 4.981 4.320 -0.000 0.000 0.269 110 A C 0.254 178.088 177.584 0.416 0.000 1.094 110 A CA -0.123 52.159 52.037 0.409 0.000 0.807 110 A CB 0.540 19.806 19.000 0.445 0.000 1.047 110 A HN 1.251 nan 8.150 nan 0.000 0.487 111 H N 1.516 120.739 119.070 0.256 0.000 2.690 111 H HA 0.520 5.076 4.556 -0.000 0.000 0.289 111 H C -0.372 175.077 175.328 0.201 0.000 1.089 111 H CA -0.402 55.777 56.048 0.217 0.000 1.299 111 H CB -0.240 29.612 29.762 0.151 0.000 1.405 111 H HN 0.462 nan 8.280 nan 0.000 0.463 112 I N 3.759 124.264 120.570 -0.109 0.000 2.612 112 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 112 I C -0.023 175.907 176.117 -0.312 0.000 1.011 112 I CA -0.396 60.826 61.300 -0.130 0.000 1.326 112 I CB 1.270 39.235 38.000 -0.057 0.000 1.427 112 I HN 0.709 nan 8.210 nan 0.000 0.537 113 S N 3.967 119.576 115.700 -0.152 0.000 2.548 113 S HA 0.648 5.118 4.470 -0.000 0.000 0.278 113 S C -1.211 173.376 174.600 -0.022 0.000 1.150 113 S CA -0.816 57.318 58.200 -0.109 0.000 0.907 113 S CB 1.492 64.632 63.200 -0.100 0.000 1.108 113 S HN 0.270 nan 8.310 nan 0.000 0.459 114 V N 3.553 123.467 119.914 -0.001 0.000 2.769 114 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 114 V C -0.991 175.126 176.094 0.038 0.000 1.061 114 V CA -0.388 61.929 62.300 0.028 0.000 0.931 114 V CB 1.633 33.476 31.823 0.033 0.000 1.010 114 V HN 1.121 nan 8.190 nan 0.000 0.433 115 Q N 2.715 122.546 119.800 0.051 0.000 2.736 115 Q HA 0.360 4.700 4.340 -0.000 0.000 0.273 115 Q C -3.347 172.693 176.000 0.065 0.000 0.948 115 Q CA -1.841 53.993 55.803 0.052 0.000 0.854 115 Q CB 1.171 29.933 28.738 0.040 0.000 1.569 115 Q HN 0.396 nan 8.270 nan 0.000 0.405 116 P HA -0.016 nan 4.420 nan 0.000 0.261 116 P C 0.086 177.428 177.300 0.069 0.000 1.173 116 P CA 0.850 63.995 63.100 0.076 0.000 0.760 116 P CB 0.621 32.351 31.700 0.051 0.000 0.783 117 S N 3.283 119.048 115.700 0.107 0.000 2.546 117 S HA 0.169 4.638 4.470 -0.000 0.000 0.265 117 S C 0.705 175.313 174.600 0.014 0.000 1.190 117 S CA -0.135 58.120 58.200 0.092 0.000 1.014 117 S CB 0.388 63.709 63.200 0.202 0.000 1.087 117 S HN 0.347 nan 8.310 nan 0.000 0.525 118 Q N 0.074 119.802 119.800 -0.120 0.000 2.194 118 Q HA 0.265 4.605 4.340 -0.000 0.000 0.214 118 Q C -0.700 175.080 176.000 -0.367 0.000 0.838 118 Q CA 0.082 55.728 55.803 -0.262 0.000 0.972 118 Q CB 0.149 28.669 28.738 -0.362 0.000 1.131 118 Q HN 0.658 nan 8.270 nan 0.000 0.498 119 H N 0.772 119.930 119.070 0.148 0.000 2.511 119 H HA 0.353 4.909 4.556 -0.000 0.000 0.328 119 H C -0.122 175.396 175.328 0.317 0.000 1.044 119 H CA -0.208 55.968 56.048 0.214 0.000 1.212 119 H CB 1.190 31.073 29.762 0.200 0.000 1.428 119 H HN 0.062 nan 8.280 nan 0.000 0.483 120 E N 2.664 123.075 120.200 0.351 0.000 2.349 120 E HA 0.250 4.600 4.350 -0.000 0.000 0.265 120 E C 0.242 177.011 176.600 0.281 0.000 1.064 120 E CA -0.570 56.008 56.400 0.296 0.000 0.886 120 E CB 1.624 31.504 29.700 0.300 0.000 1.036 120 E HN 0.442 nan 8.360 nan 0.000 0.413 121 I N 3.404 123.986 120.570 0.021 0.000 2.396 121 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 121 I C -2.139 174.044 176.117 0.109 0.000 1.056 121 I CA -2.134 59.099 61.300 -0.113 0.000 1.365 121 I CB 0.511 38.256 38.000 -0.425 0.000 1.407 121 I HN 0.119 nan 8.210 nan 0.000 0.509 122 P HA -0.102 nan 4.420 nan 0.000 0.264 122 P C 0.249 177.504 177.300 -0.077 0.000 1.193 122 P CA 0.129 63.271 63.100 0.071 0.000 0.763 122 P CB 0.233 31.948 31.700 0.026 0.000 0.810 123 Y N 5.382 125.614 120.300 -0.113 0.000 2.241 123 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 123 Y C -1.142 174.636 175.900 -0.204 0.000 1.166 123 Y CA 1.262 59.245 58.100 -0.195 0.000 1.203 123 Y CB -2.849 35.455 38.460 -0.260 0.000 0.977 123 Y HN 0.352 nan 8.280 nan 0.000 0.529 124 P HA -0.146 nan 4.420 nan 0.000 0.220 124 P C 0.773 177.877 177.300 -0.328 0.000 1.148 124 P CA 1.697 64.439 63.100 -0.596 0.000 0.803 124 P CB -0.278 30.926 31.700 -0.826 0.000 0.782 125 Y N -1.159 119.074 120.300 -0.111 0.000 2.583 125 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 125 Y C 1.954 177.834 175.900 -0.033 0.000 1.157 125 Y CA 0.223 58.300 58.100 -0.039 0.000 1.315 125 Y CB -1.122 37.361 38.460 0.038 0.000 1.021 125 Y HN -0.081 nan 8.280 nan 0.000 0.536 126 V N -3.380 116.563 119.914 0.047 0.000 3.661 126 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 126 V C 0.716 176.795 176.094 -0.024 0.000 1.315 126 V CA -0.072 62.223 62.300 -0.008 0.000 1.072 126 V CB -0.280 31.497 31.823 -0.078 0.000 0.830 126 V HN 0.097 nan 8.190 nan 0.000 0.443 127 I N 2.773 123.332 120.570 -0.019 0.000 2.349 127 I HA 0.114 4.284 4.170 -0.000 0.000 0.302 127 I C 1.442 177.548 176.117 -0.019 0.000 1.180 127 I CA 0.296 61.582 61.300 -0.023 0.000 1.405 127 I CB 0.264 38.258 38.000 -0.010 0.000 1.474 127 I HN 0.261 nan 8.210 nan 0.000 0.632 128 D N 4.667 125.055 120.400 -0.019 0.000 2.119 128 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 128 D C 1.820 178.108 176.300 -0.019 0.000 0.987 128 D CA 1.913 55.904 54.000 -0.015 0.000 0.858 128 D CB 0.018 40.807 40.800 -0.017 0.000 1.008 128 D HN 0.503 nan 8.370 nan 0.000 0.450 129 G N -0.274 108.514 108.800 -0.021 0.000 2.345 129 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.161 129 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.161 129 G C 0.728 175.617 174.900 -0.019 0.000 1.656 129 G CA 0.706 45.795 45.100 -0.019 0.000 0.940 129 G HN 0.476 nan 8.290 nan 0.000 0.374 130 S N -0.611 115.079 115.700 -0.018 0.000 2.632 130 S HA 0.236 4.706 4.470 -0.000 0.000 0.254 130 S C 0.131 174.719 174.600 -0.021 0.000 1.291 130 S CA 0.123 58.313 58.200 -0.016 0.000 0.974 130 S CB 0.134 63.326 63.200 -0.014 0.000 1.016 130 S HN 0.477 nan 8.310 nan 0.000 0.579 131 E N 0.059 120.247 120.200 -0.020 0.000 2.244 131 E HA 0.397 4.747 4.350 -0.000 0.000 0.266 131 E C -0.951 175.641 176.600 -0.013 0.000 0.914 131 E CA -0.690 55.697 56.400 -0.023 0.000 0.794 131 E CB 1.303 30.982 29.700 -0.035 0.000 1.210 131 E HN 0.483 nan 8.360 nan 0.000 0.414 132 L N 1.914 123.136 121.223 -0.001 0.000 2.499 132 L HA 0.057 4.397 4.340 -0.000 0.000 0.273 132 L C 0.530 177.403 176.870 0.004 0.000 1.195 132 L CA 0.514 55.356 54.840 0.003 0.000 0.882 132 L CB -0.028 42.041 42.059 0.017 0.000 1.133 132 L HN 0.724 nan 8.230 nan 0.000 0.483 133 T N 0.619 115.173 114.554 -0.000 0.000 3.374 133 T HA 0.382 4.732 4.350 -0.000 0.000 0.267 133 T C -0.076 174.627 174.700 0.004 0.000 0.996 133 T CA -0.706 61.395 62.100 0.002 0.000 0.977 133 T CB -0.146 68.722 68.868 -0.001 0.000 1.149 133 T HN 0.079 nan 8.240 nan 0.000 0.517 134 L N 3.129 124.357 121.223 0.008 0.000 2.473 134 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 134 L C 0.922 177.804 176.870 0.019 0.000 1.215 134 L CA -0.018 54.830 54.840 0.013 0.000 0.823 134 L CB 0.224 42.296 42.059 0.022 0.000 1.099 134 L HN 0.520 nan 8.230 nan 0.000 0.483 135 D N 0.162 120.574 120.400 0.021 0.000 2.356 135 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 135 D C 1.060 177.379 176.300 0.032 0.000 1.279 135 D CA -0.397 53.616 54.000 0.022 0.000 1.016 135 D CB 0.498 41.309 40.800 0.018 0.000 1.107 135 D HN 0.197 nan 8.370 nan 0.000 0.544 136 R N 0.049 120.567 120.500 0.030 0.000 2.096 136 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 136 R C 1.086 177.415 176.300 0.050 0.000 1.134 136 R CA 0.879 57.000 56.100 0.035 0.000 0.917 136 R CB -1.550 28.768 30.300 0.030 0.000 0.832 136 R HN 0.529 nan 8.270 nan 0.000 0.430 140 A N 1.710 124.567 122.820 0.061 0.000 1.903 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 140 A C 2.148 179.750 177.584 0.030 0.000 1.191 140 A CA 2.617 54.679 52.037 0.041 0.000 0.638 140 A CB -1.562 17.465 19.000 0.045 0.000 0.823 140 A HN 0.704 nan 8.150 nan 0.000 0.451 141 G N -0.715 108.157 108.800 0.120 0.000 2.422 141 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 141 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 141 G C 1.582 176.489 174.900 0.010 0.000 1.146 141 G CA 0.976 46.195 45.100 0.198 0.000 0.769 141 G HN 0.431 nan 8.290 nan 0.000 0.547 142 L N 0.902 122.094 121.223 -0.052 0.000 1.961 142 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 142 L C 3.398 180.254 176.870 -0.023 0.000 1.072 142 L CA 2.017 56.747 54.840 -0.184 0.000 0.749 142 L CB -0.799 41.003 42.059 -0.429 0.000 0.889 142 L HN 0.449 nan 8.230 nan 0.000 0.432 143 T N -2.883 111.694 114.554 0.038 0.000 3.025 143 T HA -0.248 4.102 4.350 -0.000 0.000 0.270 143 T C 1.782 176.476 174.700 -0.009 0.000 1.126 143 T CA 1.214 63.388 62.100 0.123 0.000 1.105 143 T CB -0.311 68.622 68.868 0.109 0.000 0.884 143 T HN 0.326 nan 8.240 nan 0.000 0.522 144 R N -0.500 119.905 120.500 -0.159 0.000 2.128 144 R HA 0.115 4.455 4.340 -0.000 0.000 0.211 144 R C 1.064 177.027 176.300 -0.563 0.000 1.067 144 R CA 0.514 56.369 56.100 -0.409 0.000 1.010 144 R CB 0.087 30.000 30.300 -0.647 0.000 0.922 144 R HN 0.485 nan 8.270 nan 0.000 0.457 145 Y N -1.173 119.028 120.300 -0.166 0.000 2.467 145 Y HA 0.344 4.894 4.550 -0.000 0.000 0.250 145 Y C -0.468 175.068 175.900 -0.607 0.000 1.155 145 Y CA -0.436 57.431 58.100 -0.388 0.000 1.249 145 Y CB 0.523 38.646 38.460 -0.561 0.000 1.146 145 Y HN -0.120 nan 8.280 nan 0.000 0.524 146 F N -0.303 119.641 119.950 -0.011 0.000 2.631 146 F HA 0.556 5.083 4.527 -0.000 0.000 0.328 146 F C -2.380 173.478 175.800 0.097 0.000 1.067 146 F CA -3.240 54.769 58.000 0.015 0.000 0.969 146 F CB 0.858 39.767 39.000 -0.153 0.000 1.332 146 F HN -0.325 nan 8.300 nan 0.000 0.490 147 P HA 0.132 nan 4.420 nan 0.000 0.265 147 P C -0.681 176.755 177.300 0.227 0.000 1.222 147 P CA 0.147 63.397 63.100 0.251 0.000 0.767 147 P CB 0.210 32.044 31.700 0.223 0.000 0.801 148 T N -0.757 113.889 114.554 0.153 0.000 2.927 148 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 148 T C -0.086 174.634 174.700 0.033 0.000 1.040 148 T CA -0.756 61.376 62.100 0.054 0.000 1.010 148 T CB 1.347 70.259 68.868 0.073 0.000 1.177 148 T HN 0.154 nan 8.240 nan 0.000 0.546 149 T N 1.713 116.248 114.554 -0.032 0.000 3.355 149 T HA 0.384 4.734 4.350 -0.000 0.000 0.376 149 T C -1.051 173.661 174.700 0.020 0.000 1.683 149 T CA -0.696 61.416 62.100 0.021 0.000 1.269 149 T CB -0.928 67.940 68.868 -0.000 0.000 1.158 149 T HN 0.652 nan 8.240 nan 0.000 0.703 150 E N 4.838 125.057 120.200 0.032 0.000 2.113 150 E HA 0.497 4.847 4.350 -0.000 0.000 0.273 150 E C 0.111 176.722 176.600 0.019 0.000 0.924 150 E CA -1.021 55.393 56.400 0.023 0.000 0.764 150 E CB 0.642 30.356 29.700 0.025 0.000 1.104 150 E HN 0.237 nan 8.360 nan 0.000 0.406 169 S N 0.953 116.674 115.700 0.036 0.000 2.542 169 S HA 0.609 5.079 4.470 -0.000 0.000 0.293 169 S C -2.750 171.880 174.600 0.050 0.000 1.089 169 S CA -1.281 56.921 58.200 0.002 0.000 0.961 169 S CB 2.416 65.503 63.200 -0.189 0.000 1.062 169 S HN -0.280 nan 8.310 nan 0.000 0.483 170 P HA 0.114 nan 4.420 nan 0.000 0.267 170 P C 0.355 177.649 177.300 -0.010 0.000 1.205 170 P CA -0.262 62.832 63.100 -0.009 0.000 0.765 170 P CB 0.463 32.129 31.700 -0.057 0.000 0.828 171 L N 3.526 124.672 121.223 -0.128 0.000 2.249 171 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 171 L C 0.684 177.212 176.870 -0.570 0.000 1.090 171 L CA 1.499 56.126 54.840 -0.355 0.000 0.802 171 L CB -0.373 41.420 42.059 -0.443 0.000 0.947 171 L HN 0.428 nan 8.230 nan 0.000 0.453 172 S N -3.476 112.017 115.700 -0.345 0.000 2.811 172 S HA 0.348 4.817 4.470 -0.000 0.000 0.311 172 S C 0.857 175.270 174.600 -0.313 0.000 1.152 172 S CA -0.571 57.495 58.200 -0.223 0.000 0.864 172 S CB 0.380 63.632 63.200 0.087 0.000 1.226 172 S HN 0.233 nan 8.310 nan 0.000 0.541 173 H N -0.497 118.480 119.070 -0.155 0.000 2.403 173 H HA 0.281 4.837 4.556 -0.000 0.000 0.298 173 H C -0.445 174.428 175.328 -0.758 0.000 1.059 173 H CA 1.099 56.850 56.048 -0.494 0.000 1.363 173 H CB -0.000 29.367 29.762 -0.658 0.000 1.410 173 H HN 0.467 nan 8.280 nan 0.000 0.528 174 F N 1.389 121.369 119.950 0.050 0.000 2.563 174 F HA 0.202 4.729 4.527 -0.000 0.000 0.316 174 F C 0.352 176.084 175.800 -0.114 0.000 1.076 174 F CA -1.360 56.617 58.000 -0.038 0.000 0.921 174 F CB 1.544 40.504 39.000 -0.066 0.000 1.209 174 F HN -0.034 nan 8.300 nan 0.000 0.462 175 D N 1.453 121.869 120.400 0.026 0.000 2.388 175 D HA 0.376 5.016 4.640 -0.000 0.000 0.254 175 D C 1.013 177.187 176.300 -0.211 0.000 1.111 175 D CA -0.187 53.740 54.000 -0.120 0.000 0.993 175 D CB 1.565 42.259 40.800 -0.177 0.000 1.118 175 D HN 0.607 nan 8.370 nan 0.000 0.502 176 A N 1.420 124.013 122.820 -0.378 0.000 1.881 176 A HA -0.299 4.020 4.320 -0.000 0.000 0.219 176 A C 2.275 179.538 177.584 -0.536 0.000 1.215 176 A CA 1.952 53.616 52.037 -0.621 0.000 0.648 176 A CB -0.719 17.477 19.000 -1.341 0.000 0.832 176 A HN 0.697 nan 8.150 nan 0.000 0.455 177 R N -1.540 118.675 120.500 -0.476 0.000 2.081 177 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 177 R C 2.477 178.722 176.300 -0.091 0.000 1.131 177 R CA 1.639 57.632 56.100 -0.178 0.000 0.960 177 R CB -0.316 29.952 30.300 -0.053 0.000 0.856 177 R HN 0.520 nan 8.270 nan 0.000 0.436 178 R N 0.939 121.391 120.500 -0.079 0.000 2.081 178 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 178 R C 1.983 178.288 176.300 0.009 0.000 1.131 178 R CA 1.452 57.560 56.100 0.013 0.000 0.960 178 R CB -0.786 29.564 30.300 0.083 0.000 0.856 178 R HN 0.020 nan 8.270 nan 0.000 0.436 179 V N 1.219 121.075 119.914 -0.097 0.000 2.261 179 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 179 V C 1.816 177.824 176.094 -0.144 0.000 1.047 179 V CA 2.254 64.469 62.300 -0.142 0.000 1.015 179 V CB -0.612 31.103 31.823 -0.179 0.000 0.642 179 V HN 0.325 nan 8.190 nan 0.000 0.446 180 D N -0.465 119.786 120.400 -0.248 0.000 2.133 180 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 180 D C 1.894 177.919 176.300 -0.458 0.000 0.997 180 D CA 1.460 55.169 54.000 -0.485 0.000 0.840 180 D CB -0.318 39.873 40.800 -1.015 0.000 0.947 180 D HN 0.452 nan 8.370 nan 0.000 0.452 181 F N 1.560 121.273 119.950 -0.395 0.000 2.095 181 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 181 F C 2.422 178.188 175.800 -0.057 0.000 1.104 181 F CA 1.579 59.564 58.000 -0.025 0.000 1.232 181 F CB -0.194 38.846 39.000 0.068 0.000 0.987 181 F HN -0.162 nan 8.300 nan 0.000 0.475 182 S N 0.742 116.415 115.700 -0.046 0.000 2.414 182 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 182 S C 2.101 176.514 174.600 -0.311 0.000 1.022 182 S CA 0.975 59.091 58.200 -0.139 0.000 0.958 182 S CB -0.401 62.861 63.200 0.102 0.000 0.797 182 S HN 0.356 nan 8.310 nan 0.000 0.493 183 L N 1.274 122.360 121.223 -0.230 0.000 2.017 183 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 183 L C 2.858 179.582 176.870 -0.243 0.000 1.073 183 L CA 1.349 56.054 54.840 -0.225 0.000 0.745 183 L CB -0.814 41.154 42.059 -0.152 0.000 0.894 183 L HN 0.331 nan 8.230 nan 0.000 0.432 184 A N 0.061 122.746 122.820 -0.226 0.000 1.883 184 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 184 A C 2.305 179.687 177.584 -0.337 0.000 1.186 184 A CA 1.934 53.846 52.037 -0.208 0.000 0.624 184 A CB -0.475 18.459 19.000 -0.110 0.000 0.822 184 A HN 0.249 nan 8.150 nan 0.000 0.444 185 R N -0.486 119.680 120.500 -0.556 0.000 2.070 185 R HA 0.004 4.344 4.340 -0.000 0.000 0.233 185 R C 2.124 178.178 176.300 -0.410 0.000 1.137 185 R CA 1.298 56.978 56.100 -0.700 0.000 0.945 185 R CB -0.936 28.599 30.300 -1.275 0.000 0.845 185 R HN 0.559 nan 8.270 nan 0.000 0.430 186 L N 0.231 121.258 121.223 -0.328 0.000 2.051 186 L HA -0.328 4.011 4.340 -0.000 0.000 0.214 186 L C 2.616 179.456 176.870 -0.049 0.000 1.076 186 L CA 1.803 56.564 54.840 -0.131 0.000 0.758 186 L CB -0.297 41.578 42.059 -0.307 0.000 0.890 186 L HN 0.247 nan 8.230 nan 0.000 0.433 187 R N -1.134 119.299 120.500 -0.111 0.000 2.070 187 R HA -0.258 4.082 4.340 -0.000 0.000 0.232 187 R C 2.422 178.681 176.300 -0.069 0.000 1.138 187 R CA 1.975 58.035 56.100 -0.066 0.000 0.936 187 R CB -0.400 29.850 30.300 -0.083 0.000 0.839 187 R HN 0.374 nan 8.270 nan 0.000 0.429 188 H N -0.649 118.296 119.070 -0.208 0.000 2.265 188 H HA -0.219 4.337 4.556 -0.000 0.000 0.293 188 H C 1.689 176.966 175.328 -0.086 0.000 1.089 188 H CA 2.615 58.541 56.048 -0.203 0.000 1.244 188 H CB -0.464 29.050 29.762 -0.413 0.000 1.355 188 H HN 0.293 nan 8.280 nan 0.000 0.485 189 Y N -0.572 119.694 120.300 -0.057 0.000 2.200 189 Y HA -0.113 4.436 4.550 -0.000 0.000 0.290 189 Y C 3.030 178.867 175.900 -0.105 0.000 1.137 189 Y CA 1.632 59.682 58.100 -0.084 0.000 1.163 189 Y CB -0.838 37.633 38.460 0.017 0.000 0.988 189 Y HN 0.259 nan 8.280 nan 0.000 0.518 190 T N -1.623 112.952 114.554 0.034 0.000 2.942 190 T HA 0.120 4.470 4.350 -0.000 0.000 0.265 190 T C 1.517 175.906 174.700 -0.518 0.000 1.062 190 T CA 1.185 63.221 62.100 -0.105 0.000 1.139 190 T CB -0.736 68.234 68.868 0.170 0.000 0.883 190 T HN 0.580 nan 8.240 nan 0.000 0.468 191 G N 1.618 109.965 108.800 -0.755 0.000 2.198 191 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 191 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 191 G C 0.173 174.772 174.900 -0.503 0.000 1.042 191 G CA 0.396 44.738 45.100 -1.264 0.000 0.791 191 G HN 0.572 nan 8.290 nan 0.000 0.502 192 T N -0.184 114.237 114.554 -0.222 0.000 2.868 192 T HA 0.596 4.946 4.350 -0.000 0.000 0.306 192 T C -3.041 171.679 174.700 0.033 0.000 1.224 192 T CA -0.957 61.120 62.100 -0.039 0.000 1.012 192 T CB 2.970 71.871 68.868 0.055 0.000 1.221 192 T HN -0.025 nan 8.240 nan 0.000 0.499 193 P HA 0.176 nan 4.420 nan 0.000 0.287 193 P C 1.297 178.525 177.300 -0.120 0.000 1.281 193 P CA -0.545 62.433 63.100 -0.203 0.000 0.781 193 P CB 0.586 31.966 31.700 -0.532 0.000 0.903 194 V N 1.502 121.364 119.914 -0.087 0.000 2.794 194 V HA -0.273 3.847 4.120 -0.000 0.000 0.260 194 V C 1.210 177.246 176.094 -0.096 0.000 1.103 194 V CA 1.777 64.003 62.300 -0.124 0.000 1.125 194 V CB -1.345 30.305 31.823 -0.287 0.000 0.702 194 V HN 0.357 nan 8.190 nan 0.000 0.494 195 E N -0.004 120.083 120.200 -0.188 0.000 2.347 195 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 195 E C 1.890 178.506 176.600 0.027 0.000 1.008 195 E CA 1.295 57.613 56.400 -0.136 0.000 0.852 195 E CB -0.517 29.090 29.700 -0.154 0.000 0.783 195 E HN 0.881 nan 8.360 nan 0.000 0.505 196 H N -1.247 117.800 119.070 -0.039 0.000 2.551 196 H HA 0.128 4.684 4.556 -0.000 0.000 0.266 196 H C -0.126 174.975 175.328 -0.378 0.000 0.964 196 H CA -0.696 55.256 56.048 -0.160 0.000 1.180 196 H CB 0.132 29.768 29.762 -0.211 0.000 1.408 196 H HN 0.061 nan 8.280 nan 0.000 0.563 197 F N 2.493 122.210 119.950 -0.389 0.000 2.572 197 F HA -0.038 4.489 4.527 -0.000 0.000 0.370 197 F C 0.776 176.581 175.800 0.008 0.000 1.103 197 F CA -0.093 57.776 58.000 -0.220 0.000 1.286 197 F CB 0.586 39.515 39.000 -0.119 0.000 1.105 197 F HN 0.137 nan 8.300 nan 0.000 0.583 198 Q N 4.722 124.682 119.800 0.268 0.000 2.204 198 Q HA 0.254 4.594 4.340 -0.000 0.000 0.254 198 Q C -1.666 174.455 176.000 0.201 0.000 0.981 198 Q CA -2.023 53.929 55.803 0.250 0.000 0.897 198 Q CB 0.840 29.767 28.738 0.316 0.000 1.273 198 Q HN 0.275 nan 8.270 nan 0.000 0.464 199 P HA -0.057 nan 4.420 nan 0.000 0.220 199 P C -0.521 176.530 177.300 -0.416 0.000 1.148 199 P CA 1.155 64.139 63.100 -0.193 0.000 0.803 199 P CB 0.212 31.701 31.700 -0.352 0.000 0.782 200 F N -0.829 119.187 119.950 0.110 0.000 2.388 200 F HA 0.297 4.823 4.527 -0.000 0.000 0.358 200 F C 0.255 176.087 175.800 0.052 0.000 1.122 200 F CA -1.195 56.855 58.000 0.084 0.000 1.056 200 F CB 0.727 39.782 39.000 0.091 0.000 1.155 200 F HN -0.409 nan 8.300 nan 0.000 0.461 201 V N 4.517 124.506 119.914 0.124 0.000 2.630 201 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 201 V C -0.633 175.353 176.094 -0.181 0.000 1.046 201 V CA -0.798 61.469 62.300 -0.055 0.000 0.934 201 V CB 2.091 33.846 31.823 -0.112 0.000 1.003 201 V HN 0.452 nan 8.190 nan 0.000 0.451 202 L N 3.765 124.772 121.223 -0.361 0.000 2.409 202 L HA 0.626 4.966 4.340 -0.000 0.000 0.272 202 L C -1.059 175.554 176.870 -0.428 0.000 0.980 202 L CA -0.025 54.614 54.840 -0.336 0.000 0.826 202 L CB 1.569 43.438 42.059 -0.318 0.000 1.268 202 L HN 0.430 nan 8.230 nan 0.000 0.407 203 F N 1.578 121.465 119.950 -0.105 0.000 2.436 203 F HA 0.739 5.266 4.527 -0.000 0.000 0.340 203 F C 0.559 176.256 175.800 -0.172 0.000 1.113 203 F CA -0.620 57.303 58.000 -0.127 0.000 1.022 203 F CB 2.090 41.004 39.000 -0.144 0.000 1.128 203 F HN 0.447 nan 8.300 nan 0.000 0.466 204 T N -1.067 113.522 114.554 0.058 0.000 2.900 204 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 204 T C -0.034 174.711 174.700 0.076 0.000 1.044 204 T CA -0.932 61.120 62.100 -0.080 0.000 0.995 204 T CB 1.691 70.467 68.868 -0.154 0.000 1.072 204 T HN 0.481 nan 8.240 nan 0.000 0.473 205 N N -0.100 118.651 118.700 0.084 0.000 2.203 205 N HA 0.142 4.882 4.740 -0.000 0.000 0.207 205 N C -0.792 174.994 175.510 0.460 0.000 1.130 205 N CA -0.417 52.744 53.050 0.184 0.000 0.861 205 N CB 0.100 38.573 38.487 -0.022 0.000 1.005 205 N HN 0.612 nan 8.380 nan 0.000 0.507 206 Y N 0.297 120.853 120.300 0.426 0.000 2.361 206 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 206 Y C 1.445 177.593 175.900 0.413 0.000 0.965 206 Y CA -1.649 56.755 58.100 0.506 0.000 1.091 206 Y CB 1.752 40.659 38.460 0.746 0.000 1.182 206 Y HN -0.021 nan 8.280 nan 0.000 0.450 207 T N 3.814 118.462 114.554 0.158 0.000 2.737 207 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 207 T C 1.803 176.312 174.700 -0.319 0.000 1.040 207 T CA 2.089 64.126 62.100 -0.104 0.000 1.142 207 T CB -0.043 68.599 68.868 -0.376 0.000 0.861 207 T HN 0.768 nan 8.240 nan 0.000 0.456 208 R N -0.817 119.180 120.500 -0.839 0.000 2.303 208 R HA -0.065 4.275 4.340 -0.000 0.000 0.225 208 R C 1.895 177.927 176.300 -0.446 0.000 1.114 208 R CA 1.015 56.683 56.100 -0.719 0.000 1.007 208 R CB -0.347 29.342 30.300 -1.020 0.000 0.861 208 R HN 0.579 nan 8.270 nan 0.000 0.471 209 Y N -0.387 119.804 120.300 -0.181 0.000 2.337 209 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 209 Y C 2.437 178.309 175.900 -0.047 0.000 1.123 209 Y CA 1.097 59.166 58.100 -0.052 0.000 1.201 209 Y CB -0.263 38.215 38.460 0.029 0.000 1.011 209 Y HN -0.109 nan 8.280 nan 0.000 0.545 210 V N -2.029 117.927 119.914 0.070 0.000 2.307 210 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 210 V C 1.797 177.800 176.094 -0.151 0.000 1.045 210 V CA 2.079 64.322 62.300 -0.095 0.000 1.024 210 V CB -0.628 30.989 31.823 -0.343 0.000 0.651 210 V HN 0.171 nan 8.190 nan 0.000 0.449 211 D N 0.576 120.884 120.400 -0.152 0.000 2.127 211 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 211 D C 2.168 178.404 176.300 -0.107 0.000 1.000 211 D CA 2.286 56.194 54.000 -0.153 0.000 0.839 211 D CB -0.378 40.320 40.800 -0.170 0.000 0.955 211 D HN 0.601 nan 8.370 nan 0.000 0.446 212 E N -0.367 119.782 120.200 -0.085 0.000 2.160 212 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 212 E C 1.800 178.435 176.600 0.057 0.000 0.991 212 E CA 0.458 56.837 56.400 -0.035 0.000 0.810 212 E CB -0.366 29.294 29.700 -0.066 0.000 0.742 212 E HN 0.253 nan 8.360 nan 0.000 0.466 213 F N -0.417 119.490 119.950 -0.072 0.000 2.128 213 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 213 F C 1.961 177.766 175.800 0.008 0.000 1.100 213 F CA 1.002 58.991 58.000 -0.018 0.000 1.260 213 F CB -0.526 38.435 39.000 -0.066 0.000 1.009 213 F HN -0.104 nan 8.300 nan 0.000 0.476 214 V N 1.568 121.354 119.914 -0.213 0.000 2.255 214 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 214 V C 2.668 178.614 176.094 -0.246 0.000 1.051 214 V CA 2.368 64.478 62.300 -0.315 0.000 1.018 214 V CB -0.902 30.749 31.823 -0.287 0.000 0.641 214 V HN 0.341 nan 8.190 nan 0.000 0.445 215 R N -1.064 119.349 120.500 -0.146 0.000 2.097 215 R HA -0.289 4.051 4.340 -0.000 0.000 0.236 215 R C 2.216 178.459 176.300 -0.095 0.000 1.135 215 R CA 2.722 58.760 56.100 -0.102 0.000 0.934 215 R CB -0.620 29.646 30.300 -0.056 0.000 0.846 215 R HN 0.635 nan 8.270 nan 0.000 0.431 216 W N 1.094 122.250 121.300 -0.240 0.000 2.350 216 W HA -0.065 4.595 4.660 -0.000 0.000 0.289 216 W C 1.779 178.097 176.519 -0.335 0.000 1.215 216 W CA 1.839 59.041 57.345 -0.238 0.000 1.236 216 W CB -0.601 28.737 29.460 -0.204 0.000 1.130 216 W HN 0.276 nan 8.180 nan 0.000 0.541 217 G N 0.078 108.611 108.800 -0.445 0.000 2.464 217 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.214 217 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.214 217 G C 1.427 175.997 174.900 -0.550 0.000 1.218 217 G CA 1.648 46.328 45.100 -0.701 0.000 0.794 217 G HN 0.350 nan 8.290 nan 0.000 0.542 218 C N 0.539 119.615 119.300 -0.373 0.000 2.376 218 C HA -0.119 4.341 4.460 -0.000 0.000 0.275 218 C C 3.393 178.215 174.990 -0.281 0.000 1.200 218 C CA 1.568 60.421 59.018 -0.274 0.000 1.756 218 C CB -1.089 26.534 27.740 -0.195 0.000 2.050 218 C HN 0.542 nan 8.230 nan 0.000 0.460 219 S N 0.042 115.561 115.700 -0.302 0.000 2.372 219 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 219 S C 1.935 176.328 174.600 -0.344 0.000 1.044 219 S CA 2.012 60.041 58.200 -0.285 0.000 1.050 219 S CB -0.370 62.661 63.200 -0.281 0.000 0.901 219 S HN 0.646 nan 8.310 nan 0.000 0.447 220 Q N 0.579 120.052 119.800 -0.545 0.000 2.170 220 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 220 Q C 2.280 178.128 176.000 -0.253 0.000 0.976 220 Q CA 1.255 56.769 55.803 -0.481 0.000 0.858 220 Q CB -0.548 27.715 28.738 -0.792 0.000 0.907 220 Q HN 0.680 nan 8.270 nan 0.000 0.433 221 I N -0.014 120.407 120.570 -0.249 0.000 2.163 221 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 221 I C 1.778 177.818 176.117 -0.128 0.000 1.081 221 I CA 0.616 61.819 61.300 -0.162 0.000 1.353 221 I CB -0.261 37.633 38.000 -0.177 0.000 1.054 221 I HN 0.149 nan 8.210 nan 0.000 0.407 222 L N 0.356 121.497 121.223 -0.136 0.000 2.079 222 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 222 L C 1.108 177.923 176.870 -0.091 0.000 1.081 222 L CA 1.347 56.125 54.840 -0.102 0.000 0.752 222 L CB -1.248 40.750 42.059 -0.101 0.000 0.896 222 L HN 0.232 nan 8.230 nan 0.000 0.433 223 D N 0.596 120.931 120.400 -0.110 0.000 2.382 223 D HA 0.017 4.656 4.640 -0.000 0.000 0.259 223 D C -1.955 174.299 176.300 -0.075 0.000 1.224 223 D CA -1.883 52.064 54.000 -0.089 0.000 0.894 223 D CB 1.197 41.936 40.800 -0.102 0.000 1.127 223 D HN 0.031 nan 8.370 nan 0.000 0.487 224 P HA 0.113 nan 4.420 nan 0.000 0.269 224 P C -0.323 176.947 177.300 -0.049 0.000 1.461 224 P CA 0.319 63.390 63.100 -0.050 0.000 0.809 224 P CB 0.355 32.031 31.700 -0.039 0.000 1.503 225 D N -2.857 117.509 120.400 -0.056 0.000 2.415 225 D HA 0.025 4.664 4.640 -0.000 0.000 0.269 225 D C 0.351 176.607 176.300 -0.073 0.000 1.099 225 D CA 0.320 54.288 54.000 -0.054 0.000 0.865 225 D CB 0.110 40.886 40.800 -0.041 0.000 1.359 225 D HN -0.010 nan 8.370 nan 0.000 0.506 226 S N 2.094 117.745 115.700 -0.082 0.000 2.455 226 S HA 0.156 4.626 4.470 -0.000 0.000 0.278 226 S C -1.699 172.800 174.600 -0.168 0.000 1.216 226 S CA -1.221 56.916 58.200 -0.105 0.000 1.055 226 S CB 1.399 64.563 63.200 -0.061 0.000 0.939 226 S HN -0.194 nan 8.310 nan 0.000 0.494 227 P HA -0.088 nan 4.420 nan 0.000 0.222 227 P C -0.640 176.479 177.300 -0.302 0.000 1.142 227 P CA 0.883 63.797 63.100 -0.309 0.000 0.788 227 P CB -0.064 31.407 31.700 -0.381 0.000 0.767 228 Y N 0.445 120.684 120.300 -0.101 0.000 2.650 228 Y HA 0.045 4.595 4.550 -0.000 0.000 0.342 228 Y C 1.788 177.601 175.900 -0.146 0.000 1.110 228 Y CA -0.152 57.870 58.100 -0.130 0.000 1.438 228 Y CB -0.721 37.611 38.460 -0.213 0.000 1.181 228 Y HN 0.046 nan 8.280 nan 0.000 0.526 229 I N -0.396 120.176 120.570 0.005 0.000 4.082 229 I HA 0.712 4.882 4.170 -0.000 0.000 0.337 229 I C 0.402 176.460 176.117 -0.098 0.000 1.352 229 I CA -0.028 61.249 61.300 -0.038 0.000 1.097 229 I CB 0.238 38.233 38.000 -0.009 0.000 1.048 229 I HN 0.445 nan 8.210 nan 0.000 0.393 230 A N 1.277 123.989 122.820 -0.180 0.000 2.564 230 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 230 A C -1.959 175.335 177.584 -0.483 0.000 1.102 230 A CA -0.527 51.237 52.037 -0.454 0.000 0.660 230 A CB 1.684 20.270 19.000 -0.689 0.000 1.283 230 A HN 0.251 nan 8.150 nan 0.000 0.430 231 L N 0.599 121.399 121.223 -0.704 0.000 2.595 231 L HA 0.542 4.881 4.340 -0.000 0.000 0.259 231 L C -0.236 176.387 176.870 -0.413 0.000 1.033 231 L CA 0.233 54.819 54.840 -0.423 0.000 0.901 231 L CB 1.416 43.311 42.059 -0.274 0.000 1.151 231 L HN 0.787 nan 8.230 nan 0.000 0.453 232 S N 3.127 118.628 115.700 -0.332 0.000 2.531 232 S HA 0.514 4.984 4.470 -0.000 0.000 0.279 232 S C -0.187 174.407 174.600 -0.010 0.000 1.305 232 S CA -0.192 57.953 58.200 -0.093 0.000 1.058 232 S CB -0.006 63.253 63.200 0.098 0.000 0.899 232 S HN 0.743 nan 8.310 nan 0.000 0.493 233 C N 3.988 123.277 119.300 -0.019 0.000 2.456 233 C HA 0.774 5.234 4.460 -0.000 0.000 0.325 233 C C 0.745 175.501 174.990 -0.390 0.000 1.217 233 C CA -1.183 57.728 59.018 -0.178 0.000 1.687 233 C CB 0.545 28.390 27.740 0.174 0.000 2.270 233 C HN 1.020 nan 8.230 nan 0.000 0.499 234 A N 1.919 124.156 122.820 -0.970 0.000 2.537 234 A HA 0.479 4.799 4.320 -0.000 0.000 0.260 234 A C 1.302 178.705 177.584 -0.303 0.000 1.082 234 A CA 1.056 52.617 52.037 -0.792 0.000 0.765 234 A CB -0.841 17.397 19.000 -1.270 0.000 1.019 234 A HN 2.079 nan 8.150 nan 0.000 0.507 235 G N 1.076 109.788 108.800 -0.146 0.000 2.699 235 G HA2 0.281 4.241 3.960 -0.000 0.000 0.198 235 G HA3 0.281 4.241 3.960 -0.000 0.000 0.198 235 G C 1.225 176.158 174.900 0.054 0.000 1.033 235 G CA 0.896 46.031 45.100 0.058 0.000 0.728 235 G HN 2.467 nan 8.290 nan 0.000 0.484 236 G N 0.052 108.873 108.800 0.035 0.000 3.514 236 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.197 236 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.197 236 G C 0.038 175.021 174.900 0.138 0.000 1.098 236 G CA 0.469 45.621 45.100 0.086 0.000 0.884 236 G HN 1.030 nan 8.290 nan 0.000 0.433 237 N N 1.300 120.073 118.700 0.122 0.000 2.223 237 N HA 0.179 4.919 4.740 -0.000 0.000 0.271 237 N C -0.370 175.255 175.510 0.192 0.000 1.315 237 N CA 0.639 53.776 53.050 0.146 0.000 0.835 237 N CB 0.159 38.718 38.487 0.119 0.000 1.066 237 N HN 0.431 nan 8.380 nan 0.000 0.486 238 W N 5.978 127.288 121.300 0.018 0.000 2.417 238 W HA 0.528 5.187 4.660 -0.000 0.000 0.315 238 W C -1.437 175.078 176.519 -0.008 0.000 1.045 238 W CA -0.651 56.689 57.345 -0.009 0.000 1.221 238 W CB 0.502 29.952 29.460 -0.017 0.000 1.309 238 W HN 0.323 nan 8.180 nan 0.000 0.453 239 I N 6.102 126.422 120.570 -0.417 0.000 2.389 239 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 239 I C 0.322 176.200 176.117 -0.398 0.000 0.999 239 I CA -0.235 60.901 61.300 -0.274 0.000 1.129 239 I CB 2.298 40.190 38.000 -0.180 0.000 1.288 239 I HN 0.255 nan 8.210 nan 0.000 0.444 240 T N 3.353 117.811 114.554 -0.161 0.000 2.910 240 T HA 0.562 4.911 4.350 -0.000 0.000 0.287 240 T C 1.197 175.863 174.700 -0.056 0.000 1.050 240 T CA 0.221 62.264 62.100 -0.094 0.000 1.011 240 T CB 1.775 70.706 68.868 0.104 0.000 1.195 240 T HN 0.619 nan 8.240 nan 0.000 0.540 241 A N 1.103 123.898 122.820 -0.043 0.000 1.940 241 A HA -0.081 4.239 4.320 -0.000 0.000 0.221 241 A C 1.082 178.652 177.584 -0.024 0.000 1.190 241 A CA 2.022 54.034 52.037 -0.041 0.000 0.647 241 A CB -0.673 18.310 19.000 -0.028 0.000 0.821 241 A HN 0.825 nan 8.150 nan 0.000 0.457 242 E N 0.461 120.662 120.200 0.002 0.000 2.261 242 E HA 0.324 4.674 4.350 -0.000 0.000 0.239 242 E C -1.321 175.292 176.600 0.021 0.000 0.991 242 E CA -0.269 56.136 56.400 0.009 0.000 0.847 242 E CB -0.109 29.601 29.700 0.017 0.000 1.223 242 E HN 0.090 nan 8.360 nan 0.000 0.446 243 T N 4.191 118.750 114.554 0.007 0.000 2.930 243 T HA 0.057 4.407 4.350 -0.000 0.000 0.313 243 T C 0.973 175.677 174.700 0.006 0.000 1.019 243 T CA -0.737 61.373 62.100 0.017 0.000 1.004 243 T CB 1.350 70.225 68.868 0.012 0.000 0.987 243 T HN 0.392 nan 8.240 nan 0.000 0.456 244 E N 3.694 123.902 120.200 0.013 0.000 2.223 244 E HA -0.255 4.095 4.350 -0.000 0.000 0.249 244 E C 0.770 177.371 176.600 0.001 0.000 1.008 244 E CA 1.724 58.128 56.400 0.007 0.000 0.975 244 E CB -0.807 28.901 29.700 0.013 0.000 0.901 244 E HN 0.643 nan 8.360 nan 0.000 0.537 245 A N 1.955 124.778 122.820 0.006 0.000 2.394 245 A HA 0.475 4.795 4.320 -0.000 0.000 0.333 245 A C -2.309 175.275 177.584 0.000 0.000 1.397 245 A CA -1.565 50.472 52.037 0.001 0.000 0.884 245 A CB 1.011 20.014 19.000 0.006 0.000 1.147 245 A HN 0.090 nan 8.150 nan 0.000 0.505 246 P HA 0.130 nan 4.420 nan 0.000 0.246 246 P C 0.194 177.485 177.300 -0.016 0.000 1.675 246 P CA 0.710 63.797 63.100 -0.022 0.000 0.908 246 P CB 0.407 32.078 31.700 -0.049 0.000 1.890 247 E N 0.073 120.275 120.200 0.003 0.000 2.175 247 E HA -0.034 4.315 4.350 -0.000 0.000 0.195 247 E C 1.253 177.874 176.600 0.036 0.000 0.934 247 E CA 0.710 57.117 56.400 0.011 0.000 0.870 247 E CB -0.419 29.288 29.700 0.012 0.000 0.838 247 E HN 0.144 nan 8.360 nan 0.000 0.474 248 E N 1.006 121.236 120.200 0.049 0.000 2.533 248 E HA -0.050 4.300 4.350 -0.000 0.000 0.203 248 E C 1.401 178.064 176.600 0.106 0.000 1.101 248 E CA 0.616 57.062 56.400 0.077 0.000 0.894 248 E CB -0.445 29.298 29.700 0.072 0.000 0.843 248 E HN 0.283 nan 8.360 nan 0.000 0.552 249 A N 0.645 123.518 122.820 0.088 0.000 1.948 249 A HA -0.147 4.172 4.320 -0.000 0.000 0.220 249 A C 1.470 179.189 177.584 0.226 0.000 1.177 249 A CA 1.014 53.125 52.037 0.124 0.000 0.636 249 A CB -0.184 18.838 19.000 0.038 0.000 0.815 249 A HN 0.296 nan 8.150 nan 0.000 0.449 250 I N 0.331 121.003 120.570 0.171 0.000 3.004 250 I HA 0.089 4.259 4.170 -0.000 0.000 0.328 250 I C 0.393 176.682 176.117 0.287 0.000 1.296 250 I CA -0.249 61.202 61.300 0.252 0.000 1.005 250 I CB 0.563 38.660 38.000 0.162 0.000 1.928 250 I HN 0.151 nan 8.210 nan 0.000 0.545 251 S N 1.720 117.566 115.700 0.244 0.000 2.611 251 S HA -0.066 4.404 4.470 -0.000 0.000 0.317 251 S C 1.219 175.977 174.600 0.262 0.000 1.208 251 S CA -0.204 58.116 58.200 0.200 0.000 1.217 251 S CB -0.041 63.248 63.200 0.148 0.000 1.085 251 S HN 0.379 nan 8.310 nan 0.000 0.529 252 D N 3.798 124.369 120.400 0.285 0.000 2.244 252 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 252 D C 1.608 178.100 176.300 0.321 0.000 1.006 252 D CA 0.979 55.197 54.000 0.362 0.000 0.888 252 D CB -0.172 40.757 40.800 0.215 0.000 0.912 252 D HN 0.585 nan 8.370 nan 0.000 0.452 253 L N 0.290 121.630 121.223 0.194 0.000 2.261 253 L HA -0.097 4.242 4.340 -0.000 0.000 0.216 253 L C 1.999 178.924 176.870 0.093 0.000 1.114 253 L CA 1.379 56.293 54.840 0.125 0.000 0.777 253 L CB -0.711 41.393 42.059 0.075 0.000 0.910 253 L HN -0.000 nan 8.230 nan 0.000 0.440 254 A N -0.830 122.058 122.820 0.112 0.000 1.865 254 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 254 A C 2.024 179.589 177.584 -0.032 0.000 1.191 254 A CA 1.805 53.843 52.037 0.002 0.000 0.623 254 A CB -1.281 17.649 19.000 -0.115 0.000 0.826 254 A HN 0.673 nan 8.150 nan 0.000 0.444 255 W N -0.047 121.334 121.300 0.135 0.000 2.747 255 W HA -0.009 4.651 4.660 -0.000 0.000 0.244 255 W C 1.909 178.461 176.519 0.055 0.000 1.270 255 W CA 1.357 58.772 57.345 0.117 0.000 1.333 255 W CB -0.105 29.433 29.460 0.130 0.000 1.139 255 W HN 0.536 nan 8.180 nan 0.000 0.662 256 K N 0.325 120.819 120.400 0.156 0.000 2.399 256 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 256 K C 1.647 178.224 176.600 -0.039 0.000 1.117 256 K CA 0.404 56.737 56.287 0.078 0.000 0.965 256 K CB 0.307 32.849 32.500 0.069 0.000 0.983 256 K HN -0.077 nan 8.250 nan 0.000 0.531 257 K N -0.478 119.808 120.400 -0.191 0.000 2.334 257 K HA 0.087 4.407 4.320 -0.000 0.000 0.195 257 K C -0.440 175.782 176.600 -0.630 0.000 1.045 257 K CA 0.322 56.346 56.287 -0.438 0.000 1.004 257 K CB 0.524 32.640 32.500 -0.640 0.000 0.837 257 K HN 0.164 nan 8.250 nan 0.000 0.510 258 H N 0.699 119.715 119.070 -0.090 0.000 2.823 258 H HA 0.191 4.747 4.556 -0.000 0.000 0.332 258 H C -0.665 174.639 175.328 -0.041 0.000 0.980 258 H CA -0.762 55.210 56.048 -0.126 0.000 1.286 258 H CB 1.337 30.981 29.762 -0.196 0.000 1.541 258 H HN -0.035 nan 8.280 nan 0.000 0.521 262 A N 1.269 123.612 122.820 -0.794 0.000 2.384 262 A HA 0.930 5.250 4.320 -0.000 0.000 0.312 262 A C -1.711 175.210 177.584 -1.104 0.000 1.113 262 A CA -0.546 51.084 52.037 -0.679 0.000 0.779 262 A CB 1.596 20.244 19.000 -0.587 0.000 1.307 262 A HN 0.440 nan 8.150 nan 0.000 0.436 263 W N 1.639 122.572 121.300 -0.611 0.000 3.042 263 W HA 0.354 5.014 4.660 -0.000 0.000 0.337 263 W C -1.108 175.115 176.519 -0.493 0.000 1.086 263 W CA -0.293 56.821 57.345 -0.385 0.000 1.236 263 W CB 1.523 31.000 29.460 0.029 0.000 1.381 263 W HN 0.704 nan 8.180 nan 0.000 0.472 264 H N 4.443 123.564 119.070 0.084 0.000 2.595 264 H HA 0.284 4.839 4.556 -0.000 0.000 0.313 264 H C -0.116 175.248 175.328 0.059 0.000 1.023 264 H CA -0.614 55.462 56.048 0.046 0.000 1.218 264 H CB 2.219 31.929 29.762 -0.086 0.000 1.403 264 H HN 0.152 nan 8.280 nan 0.000 0.477 265 L N 5.790 127.159 121.223 0.243 0.000 2.375 265 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 265 L C 0.102 177.100 176.870 0.214 0.000 1.162 265 L CA -0.283 54.606 54.840 0.082 0.000 0.991 265 L CB -0.315 41.684 42.059 -0.100 0.000 1.315 265 L HN 0.449 nan 8.230 nan 0.000 0.431 266 I N 2.355 122.985 120.570 0.099 0.000 2.720 266 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 266 I C 0.865 177.063 176.117 0.134 0.000 1.090 266 I CA 0.054 61.426 61.300 0.119 0.000 1.384 266 I CB 1.414 39.424 38.000 0.016 0.000 1.420 266 I HN 0.475 nan 8.210 nan 0.000 0.575 267 T N 1.216 115.840 114.554 0.117 0.000 2.887 267 T HA 0.626 4.976 4.350 -0.000 0.000 0.292 267 T C 0.723 175.453 174.700 0.049 0.000 1.087 267 T CA -0.204 61.920 62.100 0.041 0.000 1.009 267 T CB 1.684 70.525 68.868 -0.046 0.000 1.203 267 T HN 0.601 nan 8.240 nan 0.000 0.518 268 A N 1.667 124.499 122.820 0.021 0.000 1.859 268 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 268 A C 1.779 179.390 177.584 0.044 0.000 1.209 268 A CA 2.355 54.411 52.037 0.033 0.000 0.639 268 A CB -1.397 17.610 19.000 0.011 0.000 0.835 268 A HN 1.011 nan 8.150 nan 0.000 0.450 269 D N -1.008 119.413 120.400 0.035 0.000 2.338 269 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 269 D C 1.056 177.401 176.300 0.075 0.000 1.095 269 D CA 0.830 54.858 54.000 0.048 0.000 0.888 269 D CB -1.166 39.657 40.800 0.038 0.000 0.899 269 D HN 1.051 nan 8.370 nan 0.000 0.525 270 G N 1.030 109.884 108.800 0.090 0.000 2.273 270 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 270 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 270 G C 0.321 175.327 174.900 0.177 0.000 1.047 270 G CA -0.044 45.131 45.100 0.126 0.000 0.869 270 G HN 0.363 nan 8.290 nan 0.000 0.502 271 Q N -0.220 119.690 119.800 0.183 0.000 2.206 271 Q HA 0.346 4.686 4.340 -0.000 0.000 0.265 271 Q C 1.480 177.639 176.000 0.265 0.000 0.866 271 Q CA 0.366 56.341 55.803 0.288 0.000 1.073 271 Q CB 0.532 29.384 28.738 0.191 0.000 1.165 271 Q HN 0.591 nan 8.270 nan 0.000 0.465 272 G N 0.562 109.547 108.800 0.307 0.000 2.481 272 G HA2 0.476 4.436 3.960 -0.000 0.000 0.251 272 G HA3 0.476 4.436 3.960 -0.000 0.000 0.251 272 G C -0.105 175.072 174.900 0.461 0.000 1.492 272 G CA -0.329 45.021 45.100 0.416 0.000 1.060 272 G HN 0.270 nan 8.290 nan 0.000 0.553 273 I N -0.577 120.256 120.570 0.438 0.000 2.534 273 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 273 I C -0.698 175.580 176.117 0.268 0.000 1.077 273 I CA -0.381 61.130 61.300 0.350 0.000 1.051 273 I CB 2.593 40.794 38.000 0.334 0.000 1.234 273 I HN 0.235 nan 8.210 nan 0.000 0.425 274 T N 6.857 121.500 114.554 0.148 0.000 2.794 274 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 274 T C -0.668 173.890 174.700 -0.237 0.000 0.987 274 T CA -0.343 61.761 62.100 0.007 0.000 0.993 274 T CB 1.464 70.417 68.868 0.141 0.000 0.939 274 T HN 0.344 nan 8.240 nan 0.000 0.449 275 L N 4.518 125.500 121.223 -0.402 0.000 2.356 275 L HA 0.786 5.126 4.340 -0.000 0.000 0.277 275 L C -1.332 175.403 176.870 -0.225 0.000 0.996 275 L CA -0.632 53.931 54.840 -0.461 0.000 0.822 275 L CB 1.208 42.727 42.059 -0.901 0.000 1.256 275 L HN 0.391 nan 8.230 nan 0.000 0.413 276 V N 3.699 123.532 119.914 -0.136 0.000 2.495 276 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 276 V C -0.435 175.765 176.094 0.177 0.000 1.031 276 V CA -0.706 61.627 62.300 0.055 0.000 0.871 276 V CB 1.826 33.757 31.823 0.180 0.000 0.988 276 V HN 0.779 nan 8.190 nan 0.000 0.432 277 N N 3.666 122.508 118.700 0.236 0.000 2.645 277 N HA 0.282 5.022 4.740 -0.000 0.000 0.233 277 N C 1.044 176.694 175.510 0.233 0.000 1.058 277 N CA -0.488 52.733 53.050 0.285 0.000 0.942 277 N CB 0.495 39.251 38.487 0.449 0.000 1.210 277 N HN 0.741 nan 8.380 nan 0.000 0.512 278 I N 0.194 120.867 120.570 0.173 0.000 2.916 278 I HA 0.205 4.375 4.170 -0.000 0.000 0.267 278 I C 1.110 177.272 176.117 0.075 0.000 1.263 278 I CA 0.248 61.587 61.300 0.065 0.000 1.471 278 I CB -1.021 36.926 38.000 -0.089 0.000 1.089 278 I HN 0.484 nan 8.210 nan 0.000 0.468 279 G N 1.139 110.032 108.800 0.155 0.000 2.598 279 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 279 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 279 G C -0.477 174.486 174.900 0.106 0.000 1.302 279 G CA -0.177 45.026 45.100 0.172 0.000 0.903 279 G HN 0.279 nan 8.290 nan 0.000 0.575 280 V N 1.079 121.055 119.914 0.103 0.000 2.628 280 V HA 0.865 4.985 4.120 -0.000 0.000 0.306 280 V C 0.831 176.950 176.094 0.042 0.000 1.045 280 V CA 1.046 63.390 62.300 0.072 0.000 0.905 280 V CB 1.000 32.895 31.823 0.120 0.000 0.997 280 V HN 2.781 nan 8.190 nan 0.000 0.436 281 G N 5.503 114.311 108.800 0.013 0.000 2.653 281 G HA2 0.042 4.001 3.960 -0.000 0.000 0.656 281 G HA3 0.042 4.001 3.960 -0.000 0.000 0.656 281 G C -2.783 172.092 174.900 -0.042 0.000 1.419 281 G CA -0.481 44.621 45.100 0.003 0.000 0.862 281 G HN 0.499 nan 8.290 nan 0.000 0.639 282 P HA 0.018 nan 4.420 nan 0.000 0.221 282 P C 2.033 179.282 177.300 -0.085 0.000 1.150 282 P CA 1.560 64.610 63.100 -0.085 0.000 0.800 282 P CB 0.249 31.904 31.700 -0.075 0.000 0.787 283 S N -0.585 115.086 115.700 -0.048 0.000 2.374 283 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 283 S C 1.864 176.412 174.600 -0.085 0.000 1.037 283 S CA 1.448 59.622 58.200 -0.043 0.000 1.024 283 S CB -1.211 61.983 63.200 -0.010 0.000 0.861 283 S HN 0.337 nan 8.310 nan 0.000 0.456 284 N N 1.001 119.642 118.700 -0.098 0.000 2.171 284 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 284 N C 1.992 177.375 175.510 -0.212 0.000 1.021 284 N CA 0.892 53.854 53.050 -0.147 0.000 0.854 284 N CB -0.204 38.219 38.487 -0.105 0.000 0.994 284 N HN 0.426 nan 8.380 nan 0.000 0.426 285 A N 1.602 124.284 122.820 -0.229 0.000 1.933 285 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 285 A C 2.074 179.456 177.584 -0.336 0.000 1.175 285 A CA 1.302 53.126 52.037 -0.354 0.000 0.628 285 A CB -0.385 18.407 19.000 -0.346 0.000 0.814 285 A HN 0.249 nan 8.150 nan 0.000 0.444 286 K N -0.873 119.397 120.400 -0.217 0.000 2.001 286 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 286 K C 2.055 178.560 176.600 -0.158 0.000 1.048 286 K CA 1.812 58.007 56.287 -0.153 0.000 0.932 286 K CB -0.444 32.004 32.500 -0.087 0.000 0.715 286 K HN 0.391 nan 8.250 nan 0.000 0.437 287 T N 1.955 116.406 114.554 -0.171 0.000 2.635 287 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 287 T C 1.814 176.369 174.700 -0.242 0.000 1.040 287 T CA 1.725 63.705 62.100 -0.200 0.000 1.156 287 T CB -0.309 68.420 68.868 -0.232 0.000 0.863 287 T HN 0.230 nan 8.240 nan 0.000 0.430 288 I N 0.671 121.100 120.570 -0.234 0.000 2.208 288 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 288 I C 2.393 178.411 176.117 -0.166 0.000 1.097 288 I CA 1.008 62.222 61.300 -0.143 0.000 1.363 288 I CB -0.468 37.435 38.000 -0.163 0.000 1.051 288 I HN 0.322 nan 8.210 nan 0.000 0.413 289 C N 0.271 119.391 119.300 -0.299 0.000 2.450 289 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 289 C C 2.356 177.280 174.990 -0.109 0.000 1.335 289 C CA 0.548 59.401 59.018 -0.275 0.000 1.749 289 C CB -1.237 26.304 27.740 -0.331 0.000 1.963 289 C HN 0.510 nan 8.230 nan 0.000 0.501 290 D N 0.088 120.389 120.400 -0.166 0.000 2.158 290 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 290 D C 1.954 177.971 176.300 -0.472 0.000 0.995 290 D CA 1.415 55.241 54.000 -0.291 0.000 0.846 290 D CB -0.314 40.290 40.800 -0.328 0.000 0.941 290 D HN 0.617 nan 8.370 nan 0.000 0.456 291 H N -0.661 118.326 119.070 -0.138 0.000 2.370 291 H HA 0.049 4.605 4.556 -0.000 0.000 0.304 291 H C 2.076 177.263 175.328 -0.236 0.000 1.055 291 H CA 0.127 56.063 56.048 -0.186 0.000 1.373 291 H CB -0.681 29.027 29.762 -0.090 0.000 1.423 291 H HN 0.064 nan 8.280 nan 0.000 0.533 292 L N 1.756 122.976 121.223 -0.005 0.000 2.263 292 L HA -0.069 4.271 4.340 -0.000 0.000 0.216 292 L C 2.287 179.198 176.870 0.070 0.000 1.111 292 L CA 1.373 56.232 54.840 0.032 0.000 0.773 292 L CB -0.872 41.312 42.059 0.207 0.000 0.906 292 L HN 0.196 nan 8.230 nan 0.000 0.439 293 A N -0.881 121.910 122.820 -0.048 0.000 1.972 293 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 293 A C 2.230 179.609 177.584 -0.343 0.000 1.169 293 A CA 1.738 53.681 52.037 -0.158 0.000 0.635 293 A CB -1.136 17.479 19.000 -0.642 0.000 0.810 293 A HN 0.483 nan 8.150 nan 0.000 0.446 294 V N -2.383 117.168 119.914 -0.604 0.000 3.078 294 V HA -0.013 4.107 4.120 -0.000 0.000 0.265 294 V C 1.719 177.713 176.094 -0.167 0.000 1.122 294 V CA 1.583 63.540 62.300 -0.572 0.000 1.141 294 V CB -0.775 30.704 31.823 -0.574 0.000 0.735 294 V HN 0.431 nan 8.190 nan 0.000 0.498 295 L N -0.229 120.913 121.223 -0.135 0.000 2.591 295 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 295 L C 0.841 177.631 176.870 -0.133 0.000 1.133 295 L CA -0.222 54.567 54.840 -0.085 0.000 0.880 295 L CB -0.253 41.707 42.059 -0.165 0.000 1.033 295 L HN 0.293 nan 8.230 nan 0.000 0.450 296 R N -1.040 119.367 120.500 -0.155 0.000 3.127 296 R HA -0.150 4.189 4.340 -0.000 0.000 0.247 296 R C -2.237 173.969 176.300 -0.157 0.000 0.896 296 R CA 0.029 56.014 56.100 -0.191 0.000 0.624 296 R CB -2.094 27.967 30.300 -0.398 0.000 1.154 296 R HN 0.235 nan 8.270 nan 0.000 0.474 297 P HA 0.025 nan 4.420 nan 0.000 0.272 297 P C 0.681 177.869 177.300 -0.187 0.000 1.248 297 P CA -0.233 62.790 63.100 -0.129 0.000 0.799 297 P CB 0.522 32.191 31.700 -0.050 0.000 0.997 298 D N -1.146 119.088 120.400 -0.277 0.000 2.392 298 D HA 0.168 4.808 4.640 -0.000 0.000 0.206 298 D C -0.123 176.000 176.300 -0.296 0.000 1.046 298 D CA 0.714 54.579 54.000 -0.226 0.000 0.865 298 D CB 0.800 41.337 40.800 -0.439 0.000 0.969 298 D HN 0.059 nan 8.370 nan 0.000 0.509 299 V N 0.796 120.540 119.914 -0.284 0.000 2.885 299 V HA 0.335 4.455 4.120 -0.000 0.000 0.254 299 V C -2.186 173.907 176.094 -0.000 0.000 1.772 299 V CA -0.927 61.255 62.300 -0.196 0.000 0.915 299 V CB 1.086 32.856 31.823 -0.087 0.000 1.342 299 V HN 0.129 nan 8.190 nan 0.000 0.459 300 W N 6.642 127.992 121.300 0.082 0.000 2.819 300 W HA 0.923 5.582 4.660 -0.000 0.000 0.337 300 W C -1.873 174.732 176.519 0.144 0.000 1.077 300 W CA -1.414 55.959 57.345 0.048 0.000 1.226 300 W CB 0.853 30.372 29.460 0.099 0.000 1.419 300 W HN 0.518 nan 8.180 nan 0.000 0.502 304 G N 3.884 112.662 108.800 -0.036 0.000 2.721 304 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 304 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 304 G C -1.036 174.026 174.900 0.269 0.000 1.383 304 G CA -0.587 44.506 45.100 -0.012 0.000 0.788 304 G HN 0.649 nan 8.290 nan 0.000 0.500 305 H N -2.329 116.905 119.070 0.274 0.000 2.509 305 H HA 0.786 5.342 4.556 -0.000 0.000 0.359 305 H C 0.505 175.834 175.328 0.002 0.000 1.253 305 H CA -0.635 55.462 56.048 0.082 0.000 1.373 305 H CB 1.275 30.933 29.762 -0.173 0.000 1.555 305 H HN 1.086 nan 8.280 nan 0.000 0.586 306 C N -0.517 118.865 119.300 0.135 0.000 3.259 306 C HA 0.831 5.291 4.460 -0.000 0.000 0.344 306 C C 0.198 175.224 174.990 0.059 0.000 1.401 306 C CA -0.473 58.603 59.018 0.097 0.000 1.219 306 C CB 0.953 28.712 27.740 0.032 0.000 1.521 306 C HN 1.271 nan 8.230 nan 0.000 0.455 307 G N 0.195 109.041 108.800 0.076 0.000 2.356 307 G HA2 0.631 4.590 3.960 -0.000 0.000 0.322 307 G HA3 0.631 4.590 3.960 -0.000 0.000 0.322 307 G C 0.119 175.049 174.900 0.050 0.000 1.125 307 G CA 0.105 45.258 45.100 0.090 0.000 0.885 307 G HN 1.615 nan 8.290 nan 0.000 0.467 308 G N 0.637 109.459 108.800 0.036 0.000 2.353 308 G HA2 0.433 4.393 3.960 -0.000 0.000 0.284 308 G HA3 0.433 4.393 3.960 -0.000 0.000 0.284 308 G C 0.689 175.633 174.900 0.074 0.000 1.172 308 G CA -0.571 44.537 45.100 0.013 0.000 0.854 308 G HN 0.549 nan 8.290 nan 0.000 0.485 309 L N 1.599 122.860 121.223 0.063 0.000 2.556 309 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 309 L C 0.908 177.886 176.870 0.180 0.000 1.089 309 L CA -0.077 54.848 54.840 0.142 0.000 0.864 309 L CB -0.052 42.059 42.059 0.086 0.000 1.067 309 L HN 0.245 nan 8.230 nan 0.000 0.477 310 R N 0.974 121.512 120.500 0.064 0.000 2.297 310 R HA 0.066 4.406 4.340 -0.000 0.000 0.308 310 R C 1.159 177.380 176.300 -0.131 0.000 1.029 310 R CA -0.260 55.855 56.100 0.025 0.000 0.929 310 R CB 0.975 31.270 30.300 -0.009 0.000 1.046 310 R HN -0.023 nan 8.270 nan 0.000 0.461 311 E N 2.254 122.363 120.200 -0.152 0.000 2.070 311 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 311 E C 0.731 177.171 176.600 -0.266 0.000 1.004 311 E CA 2.297 58.461 56.400 -0.393 0.000 0.805 311 E CB 0.171 29.833 29.700 -0.064 0.000 0.744 311 E HN 0.561 nan 8.360 nan 0.000 0.451 312 S N -0.082 115.537 115.700 -0.136 0.000 2.584 312 S HA -0.093 4.377 4.470 -0.000 0.000 0.240 312 S C 0.909 175.440 174.600 -0.115 0.000 0.975 312 S CA 0.178 58.315 58.200 -0.105 0.000 0.949 312 S CB -0.235 62.928 63.200 -0.061 0.000 0.761 312 S HN 0.225 nan 8.310 nan 0.000 0.536 313 Q N 0.858 120.572 119.800 -0.143 0.000 2.259 313 Q HA 0.690 5.030 4.340 -0.000 0.000 0.249 313 Q C -0.585 175.324 176.000 -0.152 0.000 0.914 313 Q CA -0.331 55.395 55.803 -0.128 0.000 0.904 313 Q CB 1.548 30.221 28.738 -0.109 0.000 1.213 313 Q HN 0.485 nan 8.270 nan 0.000 0.428 314 A N 2.985 125.722 122.820 -0.139 0.000 2.342 314 A HA 0.486 4.805 4.320 -0.000 0.000 0.323 314 A C -0.356 177.141 177.584 -0.145 0.000 1.125 314 A CA -0.786 51.157 52.037 -0.157 0.000 0.785 314 A CB 0.653 19.561 19.000 -0.154 0.000 1.221 314 A HN 0.794 nan 8.150 nan 0.000 0.463 315 I N 1.824 122.307 120.570 -0.146 0.000 2.906 315 I HA 0.115 4.285 4.170 -0.000 0.000 0.302 315 I C 1.495 177.585 176.117 -0.046 0.000 1.220 315 I CA 2.140 63.389 61.300 -0.085 0.000 1.441 315 I CB 0.144 38.112 38.000 -0.054 0.000 1.336 315 I HN 1.129 nan 8.210 nan 0.000 0.565 316 G N 4.054 112.831 108.800 -0.038 0.000 2.218 316 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 316 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 316 G C 0.059 174.726 174.900 -0.387 0.000 0.994 316 G CA -0.416 44.632 45.100 -0.087 0.000 0.637 316 G HN 0.572 nan 8.290 nan 0.000 0.505 317 D N -0.021 120.185 120.400 -0.324 0.000 2.360 317 D HA 0.545 5.185 4.640 -0.000 0.000 0.242 317 D C 0.192 176.197 176.300 -0.491 0.000 1.184 317 D CA 0.340 54.096 54.000 -0.406 0.000 0.930 317 D CB 0.335 41.019 40.800 -0.192 0.000 1.161 317 D HN 0.188 nan 8.370 nan 0.000 0.447 318 Y N -0.864 119.417 120.300 -0.032 0.000 2.496 318 Y HA 0.521 5.071 4.550 -0.000 0.000 0.331 318 Y C 0.175 176.063 175.900 -0.019 0.000 1.140 318 Y CA -0.971 57.107 58.100 -0.037 0.000 1.166 318 Y CB 1.380 39.829 38.460 -0.018 0.000 1.249 318 Y HN -0.086 nan 8.280 nan 0.000 0.479 319 V N 3.405 123.430 119.914 0.185 0.000 2.525 319 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 319 V C -1.285 174.867 176.094 0.096 0.000 1.034 319 V CA -0.757 61.596 62.300 0.089 0.000 0.863 319 V CB 1.931 33.777 31.823 0.038 0.000 0.999 319 V HN 0.518 nan 8.190 nan 0.000 0.423 320 L N 5.200 126.461 121.223 0.064 0.000 2.277 320 L HA 0.841 5.181 4.340 -0.000 0.000 0.284 320 L C 0.597 177.465 176.870 -0.002 0.000 1.028 320 L CA -0.128 54.752 54.840 0.067 0.000 0.835 320 L CB 0.865 42.987 42.059 0.105 0.000 1.215 320 L HN 0.787 nan 8.230 nan 0.000 0.425 321 A N 3.787 126.606 122.820 -0.002 0.000 2.520 321 A HA 0.322 4.642 4.320 -0.000 0.000 0.245 321 A C 0.476 178.022 177.584 -0.063 0.000 1.072 321 A CA 0.396 52.361 52.037 -0.120 0.000 0.761 321 A CB -0.206 18.647 19.000 -0.245 0.000 1.004 321 A HN 0.962 nan 8.150 nan 0.000 0.499 322 H N 0.252 119.176 119.070 -0.244 0.000 2.923 322 H HA 0.625 5.181 4.556 -0.000 0.000 0.268 322 H C -0.267 174.938 175.328 -0.205 0.000 1.148 322 H CA -0.020 55.930 56.048 -0.163 0.000 1.146 322 H CB -0.570 29.132 29.762 -0.101 0.000 1.607 322 H HN 1.164 nan 8.280 nan 0.000 0.566 323 A N 0.000 122.638 122.820 -0.304 0.000 2.549 323 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 323 A C -2.297 174.947 177.584 -0.567 0.000 1.034 323 A CA -0.871 50.947 52.037 -0.365 0.000 0.655 323 A CB 0.566 19.352 19.000 -0.356 0.000 1.299 323 A HN 0.158 nan 8.150 nan 0.000 0.427 324 Y N -0.543 119.734 120.300 -0.039 0.000 2.457 324 Y HA 0.602 5.151 4.550 -0.000 0.000 0.343 324 Y C -0.377 175.470 175.900 -0.088 0.000 0.994 324 Y CA -0.706 57.358 58.100 -0.060 0.000 1.031 324 Y CB 2.141 40.562 38.460 -0.064 0.000 1.246 324 Y HN 0.643 nan 8.280 nan 0.000 0.449 325 L N 4.135 125.375 121.223 0.028 0.000 2.259 325 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 325 L C -0.181 176.669 176.870 -0.034 0.000 1.051 325 L CA -0.583 54.240 54.840 -0.028 0.000 0.824 325 L CB 0.363 42.368 42.059 -0.090 0.000 1.206 325 L HN 0.545 nan 8.230 nan 0.000 0.429 326 R N 3.538 124.017 120.500 -0.036 0.000 3.247 326 R HA 0.115 4.455 4.340 -0.000 0.000 0.212 326 R C -0.395 175.827 176.300 -0.130 0.000 1.604 326 R CA 0.032 56.083 56.100 -0.081 0.000 1.279 326 R CB -0.190 30.060 30.300 -0.084 0.000 1.277 326 R HN 0.568 nan 8.270 nan 0.000 0.669 327 D N 0.878 121.174 120.400 -0.175 0.000 2.460 327 D HA -0.045 4.594 4.640 -0.000 0.000 0.229 327 D C 0.448 176.432 176.300 -0.527 0.000 1.170 327 D CA 0.271 54.087 54.000 -0.306 0.000 0.827 327 D CB 0.529 41.233 40.800 -0.159 0.000 0.973 327 D HN 0.463 nan 8.370 nan 0.000 0.496 328 D N -1.068 119.106 120.400 -0.376 0.000 2.305 328 D HA -0.138 4.502 4.640 -0.000 0.000 0.206 328 D C 0.959 177.127 176.300 -0.221 0.000 0.974 328 D CA 0.579 54.412 54.000 -0.279 0.000 0.871 328 D CB -0.049 40.653 40.800 -0.164 0.000 0.947 328 D HN 0.090 nan 8.370 nan 0.000 0.516 329 H N -0.799 118.259 119.070 -0.021 0.000 5.083 329 H HA -0.222 4.334 4.556 -0.000 0.000 0.082 329 H C 1.858 177.173 175.328 -0.022 0.000 0.560 329 H CA 1.450 57.489 56.048 -0.015 0.000 1.129 329 H CB -1.653 28.108 29.762 -0.001 0.000 0.554 329 H HN 0.257 nan 8.280 nan 0.000 0.676 330 V N 1.585 121.550 119.914 0.085 0.000 2.660 330 V HA -0.188 3.932 4.120 -0.000 0.000 0.257 330 V C 2.130 178.229 176.094 0.008 0.000 1.088 330 V CA 2.407 64.727 62.300 0.034 0.000 1.106 330 V CB -0.401 31.419 31.823 -0.004 0.000 0.686 330 V HN 0.379 nan 8.190 nan 0.000 0.481 331 L N -1.026 120.190 121.223 -0.012 0.000 2.906 331 L HA 0.213 4.553 4.340 -0.000 0.000 0.255 331 L C 1.565 178.425 176.870 -0.016 0.000 1.166 331 L CA -0.033 54.791 54.840 -0.027 0.000 0.977 331 L CB 0.111 42.129 42.059 -0.068 0.000 1.313 331 L HN 0.221 nan 8.230 nan 0.000 0.549 332 D N 1.297 121.702 120.400 0.010 0.000 2.158 332 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 332 D C 2.197 178.503 176.300 0.010 0.000 0.995 332 D CA 1.532 55.542 54.000 0.017 0.000 0.846 332 D CB 0.166 40.998 40.800 0.053 0.000 0.941 332 D HN 0.342 nan 8.370 nan 0.000 0.456 333 A N 0.456 123.283 122.820 0.011 0.000 1.845 333 A HA -0.136 4.183 4.320 -0.000 0.000 0.215 333 A C 2.406 179.993 177.584 0.005 0.000 1.195 333 A CA 2.234 54.276 52.037 0.009 0.000 0.616 333 A CB -0.978 18.029 19.000 0.012 0.000 0.832 333 A HN 0.236 nan 8.150 nan 0.000 0.443 334 V N -3.685 116.230 119.914 0.002 0.000 2.970 334 V HA 0.248 4.367 4.120 -0.000 0.000 0.260 334 V C 0.699 176.790 176.094 -0.006 0.000 1.100 334 V CA 1.264 63.563 62.300 -0.001 0.000 1.122 334 V CB -0.410 31.410 31.823 -0.006 0.000 0.721 334 V HN 0.385 nan 8.190 nan 0.000 0.483 335 L N 1.400 122.616 121.223 -0.012 0.000 2.534 335 L HA 0.654 4.994 4.340 -0.000 0.000 0.259 335 L C -2.904 173.952 176.870 -0.023 0.000 1.108 335 L CA -1.756 53.075 54.840 -0.015 0.000 0.905 335 L CB 1.475 43.514 42.059 -0.034 0.000 1.138 335 L HN -0.017 nan 8.230 nan 0.000 0.475 336 P HA 0.093 nan 4.420 nan 0.000 0.263 336 P C -2.071 175.215 177.300 -0.023 0.000 1.175 336 P CA -0.614 62.481 63.100 -0.009 0.000 0.761 336 P CB 0.252 31.952 31.700 -0.001 0.000 0.794 337 P HA -0.195 nan 4.420 nan 0.000 0.222 337 P C 0.710 177.994 177.300 -0.028 0.000 1.142 337 P CA 1.428 64.513 63.100 -0.025 0.000 0.788 337 P CB -0.190 31.509 31.700 -0.002 0.000 0.767 338 D N -1.953 118.436 120.400 -0.019 0.000 2.339 338 D HA -0.029 4.611 4.640 -0.000 0.000 0.217 338 D C 0.386 176.672 176.300 -0.023 0.000 1.050 338 D CA 0.162 54.152 54.000 -0.017 0.000 0.856 338 D CB -0.133 40.663 40.800 -0.005 0.000 0.922 338 D HN 0.084 nan 8.370 nan 0.000 0.518 339 I N 3.334 123.880 120.570 -0.039 0.000 2.396 339 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 339 I C -2.037 174.016 176.117 -0.108 0.000 1.056 339 I CA -2.613 58.658 61.300 -0.048 0.000 1.365 339 I CB 0.514 38.487 38.000 -0.045 0.000 1.407 339 I HN -0.146 nan 8.210 nan 0.000 0.509 340 P HA 0.226 nan 4.420 nan 0.000 0.276 340 P C -0.691 176.475 177.300 -0.224 0.000 1.253 340 P CA -0.244 62.796 63.100 -0.101 0.000 0.766 340 P CB 1.034 32.716 31.700 -0.029 0.000 0.845 341 I N 6.435 126.867 120.570 -0.230 0.000 2.307 341 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 341 I C -1.203 174.939 176.117 0.042 0.000 1.054 341 I CA -2.505 58.624 61.300 -0.286 0.000 1.218 341 I CB 0.494 38.340 38.000 -0.256 0.000 1.398 341 I HN 0.265 nan 8.210 nan 0.000 0.475 342 P HA 0.311 nan 4.420 nan 0.000 0.279 342 P C -0.361 177.076 177.300 0.229 0.000 1.282 342 P CA -0.372 62.819 63.100 0.152 0.000 0.788 342 P CB 1.053 32.835 31.700 0.136 0.000 1.139 343 S N -0.195 115.567 115.700 0.104 0.000 2.578 343 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 343 S C 0.225 174.799 174.600 -0.044 0.000 1.195 343 S CA -0.577 57.655 58.200 0.054 0.000 1.050 343 S CB 0.307 63.527 63.200 0.033 0.000 1.012 343 S HN 0.221 nan 8.310 nan 0.000 0.511 344 I N 3.104 123.573 120.570 -0.169 0.000 2.291 344 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 344 I C 1.435 177.492 176.117 -0.099 0.000 1.050 344 I CA -0.577 60.615 61.300 -0.179 0.000 1.245 344 I CB -0.356 37.444 38.000 -0.332 0.000 1.405 344 I HN 0.796 nan 8.210 nan 0.000 0.478 345 A N 6.211 128.995 122.820 -0.059 0.000 1.896 345 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 345 A C 1.985 179.549 177.584 -0.033 0.000 1.206 345 A CA 2.048 54.062 52.037 -0.039 0.000 0.647 345 A CB -0.395 18.587 19.000 -0.029 0.000 0.828 345 A HN 0.687 nan 8.150 nan 0.000 0.455 346 E N -0.416 119.761 120.200 -0.038 0.000 2.058 346 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 346 E C 1.904 178.493 176.600 -0.017 0.000 0.997 346 E CA 1.413 57.799 56.400 -0.023 0.000 0.801 346 E CB -0.612 29.071 29.700 -0.029 0.000 0.746 346 E HN 0.403 nan 8.360 nan 0.000 0.450 347 V N 1.148 121.035 119.914 -0.045 0.000 2.548 347 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 347 V C 2.167 178.268 176.094 0.011 0.000 1.055 347 V CA 1.347 63.632 62.300 -0.024 0.000 1.065 347 V CB -0.470 31.311 31.823 -0.069 0.000 0.681 347 V HN 0.227 nan 8.190 nan 0.000 0.462 348 Q N 0.337 120.137 119.800 0.001 0.000 2.046 348 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 348 Q C 2.463 178.499 176.000 0.061 0.000 0.975 348 Q CA 1.530 57.350 55.803 0.029 0.000 0.836 348 Q CB -0.316 28.422 28.738 -0.001 0.000 0.896 348 Q HN 0.619 nan 8.270 nan 0.000 0.428 349 R N 0.600 121.124 120.500 0.040 0.000 2.080 349 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 349 R C 2.389 178.758 176.300 0.114 0.000 1.137 349 R CA 1.365 57.512 56.100 0.078 0.000 0.943 349 R CB -0.652 29.675 30.300 0.045 0.000 0.846 349 R HN 0.241 nan 8.270 nan 0.000 0.431 350 A N 1.575 124.438 122.820 0.071 0.000 1.869 350 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 350 A C 2.113 179.737 177.584 0.065 0.000 1.203 350 A CA 1.462 53.535 52.037 0.060 0.000 0.638 350 A CB -0.648 18.381 19.000 0.048 0.000 0.831 350 A HN 0.123 nan 8.150 nan 0.000 0.450 351 L N -2.007 119.261 121.223 0.075 0.000 2.042 351 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 351 L C 2.353 179.278 176.870 0.091 0.000 1.076 351 L CA 1.933 56.814 54.840 0.069 0.000 0.749 351 L CB -1.738 40.373 42.059 0.086 0.000 0.893 351 L HN 0.599 nan 8.230 nan 0.000 0.432 352 Y N 1.253 121.553 120.300 -0.001 0.000 2.060 352 Y HA -0.268 4.282 4.550 -0.000 0.000 0.276 352 Y C 2.530 178.429 175.900 -0.003 0.000 1.127 352 Y CA 1.907 60.008 58.100 0.000 0.000 1.104 352 Y CB -0.344 38.119 38.460 0.005 0.000 0.983 352 Y HN 0.275 nan 8.280 nan 0.000 0.483 353 D N 0.010 120.472 120.400 0.104 0.000 2.133 353 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 353 D C 2.237 178.507 176.300 -0.051 0.000 0.997 353 D CA 1.578 55.582 54.000 0.007 0.000 0.840 353 D CB -0.792 40.045 40.800 0.062 0.000 0.947 353 D HN 0.475 nan 8.370 nan 0.000 0.452 354 A N 0.286 123.086 122.820 -0.033 0.000 1.940 354 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 354 A C 2.353 179.877 177.584 -0.100 0.000 1.176 354 A CA 2.163 54.167 52.037 -0.055 0.000 0.631 354 A CB -0.796 18.176 19.000 -0.047 0.000 0.814 354 A HN 0.261 nan 8.150 nan 0.000 0.446 355 T N -0.632 113.837 114.554 -0.143 0.000 2.942 355 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 355 T C 1.913 176.520 174.700 -0.155 0.000 1.062 355 T CA 1.382 63.375 62.100 -0.179 0.000 1.139 355 T CB -0.066 68.680 68.868 -0.204 0.000 0.883 355 T HN 0.509 nan 8.240 nan 0.000 0.468 356 K N 0.728 121.007 120.400 -0.202 0.000 2.002 356 K HA 0.033 4.353 4.320 -0.000 0.000 0.209 356 K C 2.179 178.732 176.600 -0.078 0.000 1.048 356 K CA 1.069 57.259 56.287 -0.162 0.000 0.930 356 K CB -0.271 32.127 32.500 -0.170 0.000 0.714 356 K HN 0.283 nan 8.250 nan 0.000 0.438 357 L N 0.263 121.449 121.223 -0.061 0.000 1.988 357 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 357 L C 2.370 179.225 176.870 -0.024 0.000 1.071 357 L CA 0.912 55.733 54.840 -0.032 0.000 0.744 357 L CB -0.680 41.365 42.059 -0.022 0.000 0.893 357 L HN -0.023 nan 8.230 nan 0.000 0.433 358 V N 0.054 119.948 119.914 -0.034 0.000 2.407 358 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 358 V C 2.605 178.701 176.094 0.005 0.000 1.055 358 V CA 2.054 64.341 62.300 -0.022 0.000 1.049 358 V CB -0.479 31.316 31.823 -0.048 0.000 0.662 358 V HN 0.635 nan 8.190 nan 0.000 0.455 359 S N -0.917 114.789 115.700 0.010 0.000 2.548 359 S HA 0.341 4.811 4.470 -0.000 0.000 0.215 359 S C 1.223 175.840 174.600 0.028 0.000 0.976 359 S CA 0.689 58.922 58.200 0.055 0.000 0.908 359 S CB 0.110 63.374 63.200 0.107 0.000 0.781 359 S HN 1.139 nan 8.310 nan 0.000 0.519 360 G N 2.112 110.916 108.800 0.005 0.000 2.569 360 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.259 360 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.259 360 G C -0.247 174.649 174.900 -0.005 0.000 1.263 360 G CA -0.257 44.843 45.100 0.001 0.000 0.928 360 G HN 0.798 nan 8.290 nan 0.000 0.572 361 R N -0.785 119.715 120.500 -0.002 0.000 2.800 361 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 361 R C -2.097 174.193 176.300 -0.016 0.000 0.855 361 R CA 0.889 56.987 56.100 -0.003 0.000 0.631 361 R CB -1.202 29.099 30.300 0.002 0.000 1.386 361 R HN 0.472 nan 8.270 nan 0.000 0.519 362 P HA 0.217 nan 4.420 nan 0.000 0.342 362 P C 1.012 178.304 177.300 -0.013 0.000 1.369 362 P CA 0.442 63.522 63.100 -0.032 0.000 0.800 362 P CB 0.370 32.058 31.700 -0.020 0.000 1.884 363 G N 0.184 108.988 108.800 0.006 0.000 2.556 363 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.283 363 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.283 363 G C 0.547 175.477 174.900 0.051 0.000 1.177 363 G CA 0.683 45.802 45.100 0.033 0.000 0.978 363 G HN 0.613 nan 8.290 nan 0.000 0.554 364 E N 1.179 121.408 120.200 0.049 0.000 2.476 364 E HA 0.153 4.503 4.350 -0.000 0.000 0.196 364 E C 1.654 178.277 176.600 0.038 0.000 1.029 364 E CA 1.053 57.490 56.400 0.062 0.000 0.896 364 E CB 0.396 30.128 29.700 0.054 0.000 1.012 364 E HN 0.789 nan 8.360 nan 0.000 0.475 365 E N 1.344 121.555 120.200 0.019 0.000 2.152 365 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 365 E C 1.967 178.568 176.600 0.002 0.000 0.983 365 E CA 1.353 57.759 56.400 0.009 0.000 0.818 365 E CB 0.116 29.818 29.700 0.004 0.000 0.758 365 E HN 0.190 nan 8.360 nan 0.000 0.467 366 V N 0.091 119.995 119.914 -0.016 0.000 2.469 366 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 366 V C 1.924 178.018 176.094 -0.000 0.000 1.064 366 V CA 1.721 63.996 62.300 -0.041 0.000 1.066 366 V CB -0.707 31.015 31.823 -0.168 0.000 0.667 366 V HN 0.134 nan 8.190 nan 0.000 0.461 367 K N 0.268 120.686 120.400 0.030 0.000 2.442 367 K HA -0.182 4.138 4.320 -0.000 0.000 0.199 367 K C 2.095 178.707 176.600 0.020 0.000 1.044 367 K CA 1.548 57.863 56.287 0.047 0.000 0.941 367 K CB -0.209 32.325 32.500 0.058 0.000 0.759 367 K HN 0.652 nan 8.250 nan 0.000 0.472 368 Q N -0.412 119.394 119.800 0.009 0.000 2.424 368 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 368 Q C 1.707 177.697 176.000 -0.016 0.000 0.933 368 Q CA 0.551 56.351 55.803 -0.006 0.000 0.929 368 Q CB 0.343 29.077 28.738 -0.006 0.000 1.037 368 Q HN 0.040 nan 8.270 nan 0.000 0.511 369 R N -0.454 120.045 120.500 -0.001 0.000 2.369 369 R HA 0.206 4.545 4.340 -0.000 0.000 0.210 369 R C -0.758 175.559 176.300 0.028 0.000 0.881 369 R CA 0.125 56.218 56.100 -0.011 0.000 1.031 369 R CB 0.719 31.033 30.300 0.024 0.000 1.184 369 R HN 0.052 nan 8.270 nan 0.000 0.581 370 L N 1.260 122.522 121.223 0.065 0.000 2.349 370 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 370 L C -1.360 175.555 176.870 0.075 0.000 0.996 370 L CA -0.819 54.086 54.840 0.108 0.000 0.825 370 L CB 1.557 43.685 42.059 0.115 0.000 1.243 370 L HN -0.062 nan 8.230 nan 0.000 0.412 371 R N 2.705 123.236 120.500 0.051 0.000 2.295 371 R HA 0.625 4.965 4.340 -0.000 0.000 0.324 371 R C -1.102 175.186 176.300 -0.020 0.000 0.968 371 R CA -0.164 55.939 56.100 0.006 0.000 0.837 371 R CB 1.285 31.570 30.300 -0.025 0.000 1.133 371 R HN 0.711 nan 8.270 nan 0.000 0.450 372 T N 3.172 117.689 114.554 -0.063 0.000 2.733 372 T HA 0.711 5.061 4.350 -0.000 0.000 0.294 372 T C -0.209 174.237 174.700 -0.424 0.000 0.956 372 T CA 0.038 62.033 62.100 -0.174 0.000 0.987 372 T CB 1.273 70.054 68.868 -0.146 0.000 0.920 372 T HN 0.770 nan 8.240 nan 0.000 0.470 373 G N 1.851 110.342 108.800 -0.514 0.000 2.561 373 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 373 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 373 G C -0.971 173.794 174.900 -0.224 0.000 1.292 373 G CA -0.663 44.070 45.100 -0.613 0.000 0.811 373 G HN 0.492 nan 8.290 nan 0.000 0.482 374 T N 0.352 114.927 114.554 0.035 0.000 2.856 374 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 374 T C -0.057 174.572 174.700 -0.118 0.000 0.980 374 T CA -0.023 62.089 62.100 0.020 0.000 1.091 374 T CB 1.264 70.145 68.868 0.022 0.000 0.936 374 T HN 0.439 nan 8.240 nan 0.000 0.503 375 V N 4.229 124.036 119.914 -0.178 0.000 2.513 375 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 375 V C -0.007 176.017 176.094 -0.117 0.000 1.035 375 V CA -0.822 61.391 62.300 -0.144 0.000 0.889 375 V CB 1.913 33.692 31.823 -0.073 0.000 0.988 375 V HN 0.663 nan 8.190 nan 0.000 0.440 376 V N 3.494 123.271 119.914 -0.228 0.000 2.439 376 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 376 V C 0.338 176.321 176.094 -0.185 0.000 1.039 376 V CA -0.168 61.969 62.300 -0.271 0.000 0.913 376 V CB 1.567 33.034 31.823 -0.592 0.000 0.983 376 V HN 0.960 nan 8.190 nan 0.000 0.460 377 T N 3.491 117.975 114.554 -0.116 0.000 2.807 377 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 377 T C -0.138 174.483 174.700 -0.131 0.000 0.993 377 T CA -0.284 61.755 62.100 -0.102 0.000 0.970 377 T CB 1.650 70.468 68.868 -0.082 0.000 0.950 377 T HN 0.838 nan 8.240 nan 0.000 0.441 378 T N 0.630 115.122 114.554 -0.105 0.000 2.906 378 T HA 0.423 4.772 4.350 -0.000 0.000 0.295 378 T C -0.276 174.410 174.700 -0.023 0.000 1.075 378 T CA -0.798 61.252 62.100 -0.084 0.000 1.005 378 T CB 1.428 70.273 68.868 -0.038 0.000 1.136 378 T HN 0.611 nan 8.240 nan 0.000 0.498 379 D N 1.021 121.418 120.400 -0.006 0.000 2.369 379 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 379 D C 0.004 176.375 176.300 0.117 0.000 1.077 379 D CA -0.131 53.903 54.000 0.057 0.000 0.842 379 D CB 0.209 41.060 40.800 0.084 0.000 0.947 379 D HN 0.408 nan 8.370 nan 0.000 0.509 380 D N 0.785 121.278 120.400 0.155 0.000 2.473 380 D HA 0.159 4.798 4.640 -0.000 0.000 0.226 380 D C 1.217 177.682 176.300 0.274 0.000 1.089 380 D CA -0.581 53.538 54.000 0.198 0.000 0.883 380 D CB 1.174 42.108 40.800 0.225 0.000 1.029 380 D HN -0.075 nan 8.370 nan 0.000 0.517 381 R N 3.111 123.735 120.500 0.206 0.000 2.081 381 R HA -0.014 4.325 4.340 -0.000 0.000 0.235 381 R C 0.345 176.737 176.300 0.154 0.000 1.131 381 R CA 1.062 57.297 56.100 0.224 0.000 0.960 381 R CB 0.060 30.439 30.300 0.131 0.000 0.856 381 R HN 0.247 nan 8.270 nan 0.000 0.436 382 N N 1.678 120.418 118.700 0.066 0.000 2.843 382 N HA -0.049 4.691 4.740 -0.000 0.000 0.284 382 N C 0.381 175.852 175.510 -0.065 0.000 1.274 382 N CA 0.212 53.217 53.050 -0.075 0.000 1.045 382 N CB -0.134 38.326 38.487 -0.045 0.000 1.370 382 N HN 0.493 nan 8.380 nan 0.000 0.525 383 W N 0.627 121.965 121.300 0.064 0.000 2.392 383 W HA -0.091 4.569 4.660 -0.000 0.000 0.279 383 W C 0.514 177.075 176.519 0.069 0.000 1.225 383 W CA 0.284 57.677 57.345 0.080 0.000 1.233 383 W CB -0.530 29.011 29.460 0.134 0.000 1.122 383 W HN 0.064 nan 8.180 nan 0.000 0.561 384 E N 1.665 121.306 120.200 -0.930 0.000 2.118 384 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 384 E C 2.189 178.653 176.600 -0.226 0.000 0.992 384 E CA 1.824 57.746 56.400 -0.796 0.000 0.804 384 E CB -0.872 28.267 29.700 -0.936 0.000 0.741 384 E HN 0.269 nan 8.360 nan 0.000 0.458 385 L N 0.127 121.248 121.223 -0.170 0.000 2.651 385 L HA -0.109 4.231 4.340 -0.000 0.000 0.236 385 L C 1.269 178.141 176.870 0.003 0.000 1.173 385 L CA 0.951 55.750 54.840 -0.067 0.000 0.843 385 L CB -0.136 41.892 42.059 -0.052 0.000 0.964 385 L HN 0.055 nan 8.230 nan 0.000 0.454 386 R N -2.772 117.764 120.500 0.059 0.000 2.592 386 R HA 0.030 4.370 4.340 -0.000 0.000 0.439 386 R C 1.003 177.361 176.300 0.096 0.000 0.995 386 R CA -0.273 55.870 56.100 0.072 0.000 1.141 386 R CB 0.186 30.534 30.300 0.080 0.000 1.495 386 R HN 0.001 nan 8.270 nan 0.000 0.579 387 Y N 2.583 122.889 120.300 0.010 0.000 1.997 387 Y HA -0.441 4.109 4.550 -0.000 0.000 0.265 387 Y C 2.431 178.276 175.900 -0.093 0.000 1.193 387 Y CA 2.348 60.445 58.100 -0.004 0.000 1.106 387 Y CB -0.657 37.805 38.460 0.004 0.000 0.940 387 Y HN 0.172 nan 8.280 nan 0.000 0.494 388 S N 0.250 115.782 115.700 -0.280 0.000 2.390 388 S HA -0.384 4.085 4.470 -0.000 0.000 0.234 388 S C 2.246 176.647 174.600 -0.332 0.000 1.063 388 S CA 2.336 60.324 58.200 -0.353 0.000 1.108 388 S CB -1.602 61.510 63.200 -0.147 0.000 0.975 388 S HN 0.666 nan 8.310 nan 0.000 0.442 389 A N 1.459 124.157 122.820 -0.203 0.000 1.933 389 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 389 A C 2.477 179.941 177.584 -0.200 0.000 1.175 389 A CA 1.906 53.854 52.037 -0.149 0.000 0.628 389 A CB -1.042 17.918 19.000 -0.066 0.000 0.814 389 A HN 0.625 nan 8.150 nan 0.000 0.444 390 S N -0.078 115.437 115.700 -0.308 0.000 2.362 390 S HA 0.101 4.570 4.470 -0.000 0.000 0.221 390 S C 2.347 176.588 174.600 -0.598 0.000 1.032 390 S CA 0.890 58.822 58.200 -0.446 0.000 0.973 390 S CB -0.607 62.178 63.200 -0.693 0.000 0.849 390 S HN 0.856 nan 8.310 nan 0.000 0.465 391 A N 2.083 124.404 122.820 -0.833 0.000 1.944 391 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 391 A C 2.113 179.575 177.584 -0.204 0.000 1.237 391 A CA 2.118 53.763 52.037 -0.653 0.000 0.668 391 A CB -1.085 17.364 19.000 -0.919 0.000 0.830 391 A HN 0.434 nan 8.150 nan 0.000 0.471 392 L N -0.554 120.569 121.223 -0.167 0.000 1.994 392 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 392 L C 2.502 179.390 176.870 0.031 0.000 1.071 392 L CA 2.395 57.205 54.840 -0.050 0.000 0.745 392 L CB -0.637 41.391 42.059 -0.052 0.000 0.892 392 L HN 0.413 nan 8.230 nan 0.000 0.431 393 R N -1.663 118.873 120.500 0.060 0.000 2.081 393 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 393 R C 2.216 178.664 176.300 0.246 0.000 1.131 393 R CA 1.569 57.751 56.100 0.136 0.000 0.960 393 R CB -0.536 29.857 30.300 0.155 0.000 0.856 393 R HN 0.266 nan 8.270 nan 0.000 0.436 394 F N 1.245 121.181 119.950 -0.023 0.000 2.091 394 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 394 F C 2.221 178.027 175.800 0.010 0.000 1.103 394 F CA 1.133 59.130 58.000 -0.005 0.000 1.228 394 F CB -1.003 38.024 39.000 0.044 0.000 0.984 394 F HN 0.165 nan 8.300 nan 0.000 0.477 395 N N 0.028 118.867 118.700 0.231 0.000 2.106 395 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 395 N C 1.980 177.539 175.510 0.082 0.000 1.029 395 N CA 0.616 53.745 53.050 0.131 0.000 0.848 395 N CB -0.161 38.381 38.487 0.092 0.000 1.007 395 N HN 0.063 nan 8.380 nan 0.000 0.423 396 L N 1.423 122.689 121.223 0.072 0.000 2.043 396 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 396 L C 2.215 179.105 176.870 0.034 0.000 1.075 396 L CA 1.785 56.652 54.840 0.045 0.000 0.752 396 L CB -0.935 41.149 42.059 0.042 0.000 0.891 396 L HN 0.280 nan 8.230 nan 0.000 0.432 397 S N -1.677 114.044 115.700 0.035 0.000 2.575 397 S HA 0.084 4.553 4.470 -0.000 0.000 0.215 397 S C 0.627 175.228 174.600 0.002 0.000 0.966 397 S CA -0.445 57.759 58.200 0.005 0.000 0.911 397 S CB -0.010 63.179 63.200 -0.020 0.000 0.780 397 S HN 0.400 nan 8.310 nan 0.000 0.514 398 R N 0.465 120.978 120.500 0.021 0.000 3.525 398 R HA -0.122 4.218 4.340 -0.000 0.000 0.276 398 R C 0.332 176.626 176.300 -0.011 0.000 1.116 398 R CA 0.740 56.854 56.100 0.022 0.000 0.745 398 R CB -3.097 27.223 30.300 0.033 0.000 1.185 398 R HN 0.744 nan 8.270 nan 0.000 0.454 399 A N -0.154 122.635 122.820 -0.052 0.000 2.555 399 A HA 0.248 4.567 4.320 -0.000 0.000 0.233 399 A C 1.429 178.949 177.584 -0.106 0.000 1.060 399 A CA 0.687 52.629 52.037 -0.158 0.000 0.759 399 A CB 0.663 19.433 19.000 -0.384 0.000 0.995 399 A HN 0.202 nan 8.150 nan 0.000 0.506 400 V N 0.836 120.674 119.914 -0.127 0.000 3.480 400 V HA 0.543 4.663 4.120 -0.000 0.000 0.263 400 V C 0.734 176.776 176.094 -0.087 0.000 1.442 400 V CA 1.426 63.676 62.300 -0.083 0.000 1.053 400 V CB 0.136 31.908 31.823 -0.084 0.000 0.846 400 V HN 1.483 nan 8.190 nan 0.000 0.440 401 A N -0.180 122.559 122.820 -0.135 0.000 2.602 401 A HA 0.810 5.130 4.320 -0.000 0.000 0.290 401 A C -1.772 175.693 177.584 -0.198 0.000 1.114 401 A CA -0.359 51.609 52.037 -0.115 0.000 0.683 401 A CB 1.853 20.815 19.000 -0.063 0.000 1.281 401 A HN 0.210 nan 8.150 nan 0.000 0.416 402 I N 0.844 121.319 120.570 -0.159 0.000 2.656 402 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 402 I C -1.818 174.247 176.117 -0.086 0.000 1.144 402 I CA -0.390 60.772 61.300 -0.230 0.000 1.038 402 I CB 1.911 39.641 38.000 -0.452 0.000 1.244 402 I HN 0.979 nan 8.210 nan 0.000 0.420 406 S N 1.537 117.184 115.700 -0.089 0.000 2.435 406 S HA -0.376 4.094 4.470 -0.000 0.000 0.250 406 S C 2.124 176.537 174.600 -0.313 0.000 1.065 406 S CA 2.220 60.395 58.200 -0.043 0.000 1.243 406 S CB -0.851 62.467 63.200 0.197 0.000 1.158 406 S HN 0.474 nan 8.310 nan 0.000 0.430 407 A N 0.878 123.476 122.820 -0.371 0.000 1.986 407 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 407 A C 2.326 179.621 177.584 -0.481 0.000 1.171 407 A CA 2.356 53.997 52.037 -0.660 0.000 0.640 407 A CB -1.391 17.446 19.000 -0.272 0.000 0.811 407 A HN 0.597 nan 8.150 nan 0.000 0.451 408 T N 0.164 114.525 114.554 -0.322 0.000 2.812 408 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 408 T C 1.787 176.311 174.700 -0.293 0.000 1.042 408 T CA 1.252 63.189 62.100 -0.272 0.000 1.140 408 T CB -0.231 68.501 68.868 -0.227 0.000 0.870 408 T HN 0.311 nan 8.240 nan 0.000 0.445 409 I N 1.942 122.316 120.570 -0.327 0.000 2.179 409 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 409 I C 2.931 178.976 176.117 -0.121 0.000 1.088 409 I CA 1.068 62.179 61.300 -0.315 0.000 1.357 409 I CB -1.696 36.111 38.000 -0.322 0.000 1.051 409 I HN 0.183 nan 8.210 nan 0.000 0.409 410 A N 1.074 123.708 122.820 -0.309 0.000 1.851 410 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 410 A C 2.611 179.734 177.584 -0.768 0.000 1.195 410 A CA 2.482 54.148 52.037 -0.619 0.000 0.622 410 A CB -1.066 17.430 19.000 -0.839 0.000 0.831 410 A HN 0.412 nan 8.150 nan 0.000 0.444 411 A N -1.244 121.268 122.820 -0.513 0.000 1.892 411 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 411 A C 2.144 179.622 177.584 -0.176 0.000 1.188 411 A CA 1.923 53.759 52.037 -0.335 0.000 0.631 411 A CB -0.612 18.222 19.000 -0.277 0.000 0.822 411 A HN 0.554 nan 8.150 nan 0.000 0.447 412 Q N -0.788 118.952 119.800 -0.101 0.000 2.084 412 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 412 Q C 2.284 178.460 176.000 0.292 0.000 0.978 412 Q CA 1.617 57.462 55.803 0.070 0.000 0.844 412 Q CB -0.940 27.927 28.738 0.214 0.000 0.898 412 Q HN 0.681 nan 8.270 nan 0.000 0.426 413 G N -0.066 108.968 108.800 0.391 0.000 2.446 413 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 413 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 413 G C 1.383 176.351 174.900 0.113 0.000 1.168 413 G CA 0.919 46.200 45.100 0.302 0.000 0.771 413 G HN 0.408 nan 8.290 nan 0.000 0.551 414 Y N 1.626 121.784 120.300 -0.237 0.000 2.081 414 Y HA -0.182 4.368 4.550 -0.000 0.000 0.280 414 Y C 3.066 178.914 175.900 -0.087 0.000 1.163 414 Y CA 2.236 60.288 58.100 -0.081 0.000 1.135 414 Y CB -0.189 38.155 38.460 -0.194 0.000 0.970 414 Y HN 0.039 nan 8.280 nan 0.000 0.498 415 R N -0.867 119.573 120.500 -0.099 0.000 2.083 415 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 415 R C 1.650 177.727 176.300 -0.371 0.000 1.137 415 R CA 1.843 57.730 56.100 -0.354 0.000 0.951 415 R CB -0.755 29.147 30.300 -0.664 0.000 0.851 415 R HN 0.364 nan 8.270 nan 0.000 0.434 416 F N 0.355 120.334 119.950 0.048 0.000 2.692 416 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 416 F C 0.218 175.926 175.800 -0.153 0.000 1.114 416 F CA -0.403 57.602 58.000 0.009 0.000 1.361 416 F CB -0.107 39.005 39.000 0.187 0.000 1.063 416 F HN -0.162 nan 8.300 nan 0.000 0.550 417 R N -0.315 120.172 120.500 -0.021 0.000 3.267 417 R HA -0.119 4.220 4.340 -0.000 0.000 0.254 417 R C -1.542 174.704 176.300 -0.090 0.000 0.993 417 R CA 0.104 56.165 56.100 -0.066 0.000 0.670 417 R CB -2.464 27.775 30.300 -0.102 0.000 1.125 417 R HN 0.056 nan 8.270 nan 0.000 0.434 418 V N 0.597 120.429 119.914 -0.136 0.000 2.409 418 V HA 0.376 4.495 4.120 -0.000 0.000 0.290 418 V C -1.985 173.951 176.094 -0.264 0.000 1.017 418 V CA -2.169 59.911 62.300 -0.366 0.000 0.841 418 V CB 2.326 33.581 31.823 -0.946 0.000 1.003 418 V HN 0.014 nan 8.190 nan 0.000 0.426 419 P HA 0.100 nan 4.420 nan 0.000 0.263 419 P C -1.290 175.913 177.300 -0.162 0.000 1.175 419 P CA 0.561 63.511 63.100 -0.250 0.000 0.761 419 P CB 0.066 31.561 31.700 -0.341 0.000 0.794 420 Y N 0.493 120.778 120.300 -0.026 0.000 2.615 420 Y HA 0.903 5.453 4.550 -0.000 0.000 0.341 420 Y C -0.178 175.831 175.900 0.181 0.000 1.089 420 Y CA -1.411 56.772 58.100 0.138 0.000 1.049 420 Y CB 1.151 39.775 38.460 0.273 0.000 1.296 420 Y HN 0.563 nan 8.280 nan 0.000 0.470 421 G N -0.119 108.892 108.800 0.351 0.000 2.667 421 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 421 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 421 G C -1.973 173.121 174.900 0.324 0.000 1.467 421 G CA -1.016 44.245 45.100 0.269 0.000 0.852 421 G HN 0.671 nan 8.290 nan 0.000 0.521 422 T N 0.621 115.356 114.554 0.303 0.000 2.841 422 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 422 T C -1.125 173.688 174.700 0.188 0.000 0.991 422 T CA -0.310 61.951 62.100 0.267 0.000 0.966 422 T CB 1.529 70.610 68.868 0.356 0.000 0.962 422 T HN 0.568 nan 8.240 nan 0.000 0.438 423 L N 5.087 126.418 121.223 0.180 0.000 2.485 423 L HA 0.564 4.903 4.340 -0.000 0.000 0.260 423 L C -1.229 175.833 176.870 0.321 0.000 0.998 423 L CA -0.371 54.585 54.840 0.194 0.000 0.883 423 L CB 0.391 42.536 42.059 0.143 0.000 1.196 423 L HN 0.582 nan 8.230 nan 0.000 0.443 424 L N 2.649 124.024 121.223 0.254 0.000 2.400 424 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 424 L C -0.324 176.648 176.870 0.169 0.000 1.061 424 L CA -0.802 54.193 54.840 0.257 0.000 0.799 424 L CB 1.716 43.860 42.059 0.141 0.000 1.240 424 L HN 0.586 nan 8.230 nan 0.000 0.461 425 C N 1.164 120.510 119.300 0.077 0.000 2.369 425 C HA 0.531 4.991 4.460 -0.000 0.000 0.322 425 C C 0.089 175.085 174.990 0.011 0.000 1.258 425 C CA -0.626 58.391 59.018 -0.002 0.000 1.487 425 C CB 0.805 28.487 27.740 -0.098 0.000 2.165 425 C HN 0.489 nan 8.230 nan 0.000 0.483 426 V N 7.021 126.903 119.914 -0.054 0.000 2.458 426 V HA 0.115 4.235 4.120 -0.000 0.000 0.287 426 V C 1.403 177.410 176.094 -0.144 0.000 1.009 426 V CA 1.214 63.466 62.300 -0.080 0.000 1.091 426 V CB 0.720 32.492 31.823 -0.085 0.000 0.960 426 V HN 1.052 nan 8.190 nan 0.000 0.476 427 S N 2.259 117.784 115.700 -0.291 0.000 2.540 427 S HA 0.172 4.642 4.470 -0.000 0.000 0.218 427 S C 0.263 174.715 174.600 -0.247 0.000 0.977 427 S CA 0.149 58.023 58.200 -0.542 0.000 0.918 427 S CB -0.073 62.413 63.200 -1.189 0.000 0.806 427 S HN 0.959 nan 8.310 nan 0.000 0.496 428 D N -0.324 119.996 120.400 -0.133 0.000 2.926 428 D HA 0.122 4.762 4.640 -0.000 0.000 0.282 428 D C -1.894 174.397 176.300 -0.014 0.000 1.201 428 D CA -0.636 53.323 54.000 -0.069 0.000 0.735 428 D CB 0.476 41.232 40.800 -0.074 0.000 1.257 428 D HN 0.118 nan 8.370 nan 0.000 0.428 429 K N 0.847 121.255 120.400 0.013 0.000 2.592 429 K HA 0.353 4.673 4.320 -0.000 0.000 0.212 429 K C -2.155 174.513 176.600 0.113 0.000 1.013 429 K CA -1.618 54.722 56.287 0.089 0.000 1.034 429 K CB 2.232 34.770 32.500 0.063 0.000 1.292 429 K HN 0.039 nan 8.250 nan 0.000 0.521 430 P HA -0.187 nan 4.420 nan 0.000 0.216 430 P C 0.777 178.033 177.300 -0.074 0.000 1.150 430 P CA 0.853 63.961 63.100 0.012 0.000 0.843 430 P CB 0.265 32.025 31.700 0.099 0.000 0.787 431 L N -2.436 118.758 121.223 -0.047 0.000 2.552 431 L HA -0.029 4.311 4.340 -0.000 0.000 0.227 431 L C 0.439 176.907 176.870 -0.671 0.000 1.146 431 L CA 1.408 56.021 54.840 -0.378 0.000 0.858 431 L CB -1.569 40.248 42.059 -0.403 0.000 0.969 431 L HN 0.128 nan 8.230 nan 0.000 0.451 432 H N -2.042 116.991 119.070 -0.062 0.000 2.624 432 H HA 0.534 5.090 4.556 -0.000 0.000 0.233 432 H C 1.368 176.662 175.328 -0.056 0.000 1.376 432 H CA 0.053 56.070 56.048 -0.053 0.000 1.137 432 H CB 0.191 29.926 29.762 -0.044 0.000 1.867 432 H HN 0.081 nan 8.280 nan 0.000 0.547 433 G N 0.888 109.679 108.800 -0.016 0.000 2.779 433 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.230 433 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.230 433 G C 0.617 175.501 174.900 -0.026 0.000 1.243 433 G CA 0.307 45.391 45.100 -0.025 0.000 0.769 433 G HN 0.514 nan 8.290 nan 0.000 0.516 434 E N 1.306 121.502 120.200 -0.007 0.000 2.127 434 E HA 0.352 4.702 4.350 -0.000 0.000 0.295 434 E C 0.354 176.937 176.600 -0.029 0.000 1.155 434 E CA -0.093 56.296 56.400 -0.019 0.000 1.201 434 E CB -0.195 29.492 29.700 -0.022 0.000 1.083 434 E HN 0.534 nan 8.360 nan 0.000 0.472 435 I N 3.383 123.924 120.570 -0.048 0.000 2.261 435 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 435 I C 0.342 176.418 176.117 -0.069 0.000 1.113 435 I CA -0.532 60.726 61.300 -0.069 0.000 1.377 435 I CB -0.325 37.611 38.000 -0.108 0.000 1.530 435 I HN 0.086 nan 8.210 nan 0.000 0.607 436 K N 3.404 123.766 120.400 -0.064 0.000 2.318 436 K HA 0.625 4.945 4.320 -0.000 0.000 0.243 436 K C -0.473 176.066 176.600 -0.102 0.000 1.047 436 K CA -0.712 55.533 56.287 -0.069 0.000 0.937 436 K CB 1.028 33.495 32.500 -0.055 0.000 1.225 436 K HN 0.137 nan 8.250 nan 0.000 0.506 437 L N 1.160 122.316 121.223 -0.113 0.000 2.471 437 L HA 0.301 4.641 4.340 -0.000 0.000 0.263 437 L C -2.525 174.220 176.870 -0.208 0.000 0.985 437 L CA -1.565 53.183 54.840 -0.153 0.000 0.868 437 L CB 1.186 43.189 42.059 -0.093 0.000 1.203 437 L HN 0.294 nan 8.230 nan 0.000 0.429 438 P HA 0.131 nan 4.420 nan 0.000 0.257 438 P C 0.877 177.954 177.300 -0.372 0.000 1.153 438 P CA 1.063 63.845 63.100 -0.531 0.000 0.762 438 P CB 0.423 31.488 31.700 -1.059 0.000 0.743 439 G N 1.255 110.011 108.800 -0.074 0.000 2.173 439 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.174 439 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.174 439 G C -0.341 174.602 174.900 0.071 0.000 1.025 439 G CA -0.058 45.152 45.100 0.183 0.000 0.706 439 G HN 0.699 nan 8.290 nan 0.000 0.499 440 Q N -1.334 118.493 119.800 0.045 0.000 2.893 440 Q HA 0.726 5.066 4.340 -0.000 0.000 0.331 440 Q C 0.564 176.584 176.000 0.032 0.000 0.893 440 Q CA -0.234 55.581 55.803 0.021 0.000 0.783 440 Q CB 0.747 29.480 28.738 -0.008 0.000 1.440 440 Q HN 1.056 nan 8.270 nan 0.000 0.508 441 A N 2.152 124.985 122.820 0.021 0.000 2.863 441 A HA 0.052 4.372 4.320 -0.000 0.000 0.246 441 A C -0.117 177.495 177.584 0.046 0.000 1.772 441 A CA 0.236 52.288 52.037 0.026 0.000 1.456 441 A CB -1.226 17.784 19.000 0.017 0.000 0.930 441 A HN 0.408 nan 8.150 nan 0.000 0.630 442 N N 0.775 119.516 118.700 0.068 0.000 2.817 442 N HA 0.128 4.868 4.740 -0.000 0.000 0.234 442 N C 0.999 176.588 175.510 0.130 0.000 1.066 442 N CA -0.278 52.840 53.050 0.112 0.000 0.926 442 N CB 0.337 38.895 38.487 0.120 0.000 1.176 442 N HN 0.587 nan 8.380 nan 0.000 0.506 443 R N 1.992 122.553 120.500 0.102 0.000 2.094 443 R HA -0.124 4.215 4.340 -0.000 0.000 0.239 443 R C 0.979 177.250 176.300 -0.049 0.000 1.137 443 R CA 1.953 58.043 56.100 -0.017 0.000 0.943 443 R CB -0.068 30.162 30.300 -0.117 0.000 0.850 443 R HN 0.395 nan 8.270 nan 0.000 0.433 444 F N -1.054 118.911 119.950 0.026 0.000 2.365 444 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 444 F C 1.990 177.829 175.800 0.064 0.000 1.090 444 F CA 0.794 58.809 58.000 0.025 0.000 1.408 444 F CB -0.389 38.619 39.000 0.012 0.000 1.060 444 F HN 0.175 nan 8.300 nan 0.000 0.534 445 Y N 1.286 121.664 120.300 0.130 0.000 2.201 445 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 445 Y C 2.234 178.173 175.900 0.064 0.000 1.119 445 Y CA 1.175 59.321 58.100 0.075 0.000 1.127 445 Y CB -0.621 37.863 38.460 0.040 0.000 1.019 445 Y HN -0.078 nan 8.280 nan 0.000 0.514 446 E N 0.138 120.223 120.200 -0.191 0.000 2.187 446 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 446 E C 2.349 178.810 176.600 -0.231 0.000 1.004 446 E CA 1.288 57.530 56.400 -0.264 0.000 0.813 446 E CB -0.866 28.769 29.700 -0.109 0.000 0.736 446 E HN 0.649 nan 8.360 nan 0.000 0.468 447 G N 0.976 109.690 108.800 -0.144 0.000 2.432 447 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 447 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 447 G C 1.696 176.552 174.900 -0.073 0.000 1.135 447 G CA 1.043 46.079 45.100 -0.107 0.000 0.767 447 G HN 0.401 nan 8.290 nan 0.000 0.550 448 A N 0.583 123.368 122.820 -0.058 0.000 1.975 448 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 448 A C 2.270 179.890 177.584 0.059 0.000 1.170 448 A CA 0.585 52.645 52.037 0.038 0.000 0.656 448 A CB -0.224 18.825 19.000 0.082 0.000 0.821 448 A HN 0.325 nan 8.150 nan 0.000 0.449 449 I N -0.165 120.325 120.570 -0.133 0.000 2.161 449 I HA -0.387 3.783 4.170 -0.000 0.000 0.246 449 I C 2.819 178.905 176.117 -0.051 0.000 1.048 449 I CA 1.950 63.123 61.300 -0.212 0.000 1.314 449 I CB -0.407 37.254 38.000 -0.565 0.000 1.014 449 I HN 0.440 nan 8.210 nan 0.000 0.418 450 S N -0.115 115.546 115.700 -0.064 0.000 2.356 450 S HA -0.258 4.211 4.470 -0.000 0.000 0.223 450 S C 2.024 176.641 174.600 0.028 0.000 1.032 450 S CA 1.874 60.056 58.200 -0.030 0.000 1.005 450 S CB -0.251 62.925 63.200 -0.040 0.000 0.867 450 S HN 0.498 nan 8.310 nan 0.000 0.449 451 E N -0.272 119.976 120.200 0.080 0.000 2.077 451 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 451 E C 1.958 178.649 176.600 0.151 0.000 0.989 451 E CA 1.254 57.720 56.400 0.109 0.000 0.800 451 E CB -0.390 29.413 29.700 0.171 0.000 0.746 451 E HN 0.797 nan 8.360 nan 0.000 0.452 452 H N -0.049 119.109 119.070 0.147 0.000 2.253 452 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 452 H C 2.411 177.774 175.328 0.059 0.000 1.074 452 H CA 1.457 57.591 56.048 0.143 0.000 1.263 452 H CB -0.081 29.939 29.762 0.430 0.000 1.363 452 H HN 0.233 nan 8.280 nan 0.000 0.489 453 L N 1.298 122.597 121.223 0.128 0.000 2.197 453 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 453 L C 2.185 178.955 176.870 -0.167 0.000 1.095 453 L CA 1.492 56.309 54.840 -0.039 0.000 0.764 453 L CB -0.562 41.535 42.059 0.064 0.000 0.897 453 L HN 0.383 nan 8.230 nan 0.000 0.436 454 Q N -0.502 119.211 119.800 -0.145 0.000 2.172 454 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 454 Q C 2.326 178.226 176.000 -0.166 0.000 0.964 454 Q CA 1.738 57.412 55.803 -0.215 0.000 0.855 454 Q CB -0.176 28.473 28.738 -0.148 0.000 0.918 454 Q HN 0.644 nan 8.270 nan 0.000 0.444 455 I N -0.193 120.299 120.570 -0.130 0.000 2.252 455 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 455 I C 2.256 178.298 176.117 -0.125 0.000 1.102 455 I CA 1.150 62.368 61.300 -0.137 0.000 1.385 455 I CB -0.692 37.188 38.000 -0.201 0.000 1.064 455 I HN 0.173 nan 8.210 nan 0.000 0.414 456 G N 1.674 110.382 108.800 -0.153 0.000 2.459 456 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 456 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 456 G C 1.697 176.525 174.900 -0.121 0.000 1.183 456 G CA 0.759 45.774 45.100 -0.142 0.000 0.776 456 G HN 0.311 nan 8.290 nan 0.000 0.552 457 I N 0.274 120.735 120.570 -0.181 0.000 2.226 457 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 457 I C 2.818 178.877 176.117 -0.098 0.000 1.100 457 I CA 1.323 62.514 61.300 -0.181 0.000 1.374 457 I CB -0.198 37.547 38.000 -0.425 0.000 1.057 457 I HN 0.077 nan 8.210 nan 0.000 0.413 458 R N 1.673 122.114 120.500 -0.099 0.000 2.081 458 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 458 R C 2.205 178.488 176.300 -0.028 0.000 1.131 458 R CA 1.793 57.865 56.100 -0.047 0.000 0.960 458 R CB -0.770 29.501 30.300 -0.049 0.000 0.856 458 R HN 0.361 nan 8.270 nan 0.000 0.436 459 A N 0.544 123.345 122.820 -0.031 0.000 1.908 459 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 459 A C 2.321 179.915 177.584 0.016 0.000 1.181 459 A CA 1.771 53.807 52.037 -0.001 0.000 0.627 459 A CB -0.651 18.351 19.000 0.003 0.000 0.818 459 A HN 0.382 nan 8.150 nan 0.000 0.445 460 I N -0.255 120.320 120.570 0.009 0.000 2.179 460 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 460 I C 2.025 178.087 176.117 -0.090 0.000 1.088 460 I CA 1.601 62.909 61.300 0.013 0.000 1.357 460 I CB -0.599 37.411 38.000 0.016 0.000 1.051 460 I HN 0.273 nan 8.210 nan 0.000 0.409 461 D N 1.055 121.413 120.400 -0.070 0.000 2.106 461 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 461 D C 2.307 178.576 176.300 -0.051 0.000 0.997 461 D CA 1.355 55.311 54.000 -0.072 0.000 0.834 461 D CB -0.504 40.292 40.800 -0.006 0.000 0.956 461 D HN 0.257 nan 8.370 nan 0.000 0.448 462 L N 0.160 121.376 121.223 -0.013 0.000 2.013 462 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 462 L C 2.614 179.501 176.870 0.028 0.000 1.073 462 L CA 0.888 55.734 54.840 0.010 0.000 0.753 462 L CB -0.360 41.711 42.059 0.020 0.000 0.890 462 L HN 0.080 nan 8.230 nan 0.000 0.432 463 L N -0.992 120.259 121.223 0.046 0.000 2.093 463 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 463 L C 2.814 179.780 176.870 0.161 0.000 1.085 463 L CA 0.984 55.890 54.840 0.111 0.000 0.755 463 L CB -0.512 41.645 42.059 0.164 0.000 0.904 463 L HN 0.258 nan 8.230 nan 0.000 0.435 464 R N 0.545 121.067 120.500 0.036 0.000 2.081 464 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 464 R C 2.249 178.583 176.300 0.056 0.000 1.131 464 R CA 1.476 57.562 56.100 -0.024 0.000 0.960 464 R CB -0.196 29.780 30.300 -0.539 0.000 0.856 464 R HN 0.336 nan 8.270 nan 0.000 0.436 465 A N 0.994 123.822 122.820 0.013 0.000 2.067 465 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 465 A C 1.744 179.362 177.584 0.057 0.000 1.158 465 A CA 1.047 53.100 52.037 0.027 0.000 0.661 465 A CB -0.276 18.730 19.000 0.010 0.000 0.801 465 A HN 0.364 nan 8.150 nan 0.000 0.452 466 E N -0.503 119.744 120.200 0.078 0.000 2.333 466 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 466 E C 1.596 178.259 176.600 0.105 0.000 1.007 466 E CA 0.664 57.115 56.400 0.085 0.000 0.845 466 E CB -0.429 29.326 29.700 0.093 0.000 0.766 466 E HN 0.683 nan 8.360 nan 0.000 0.507 467 G N 1.778 110.657 108.800 0.133 0.000 2.591 467 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.298 467 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.298 467 G C 0.547 175.557 174.900 0.183 0.000 1.195 467 G CA 0.575 45.760 45.100 0.142 0.000 0.989 467 G HN 0.278 nan 8.290 nan 0.000 0.551 468 D N 0.249 120.744 120.400 0.158 0.000 2.277 468 D HA 0.149 4.789 4.640 -0.000 0.000 0.208 468 D C 2.481 178.892 176.300 0.186 0.000 0.962 468 D CA 0.635 54.755 54.000 0.201 0.000 0.865 468 D CB -0.088 40.787 40.800 0.124 0.000 0.939 468 D HN 0.299 nan 8.370 nan 0.000 0.510 469 R N 0.429 121.001 120.500 0.119 0.000 2.133 469 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 469 R C 1.953 178.310 176.300 0.095 0.000 1.151 469 R CA 0.492 56.642 56.100 0.083 0.000 0.971 469 R CB -0.842 29.494 30.300 0.059 0.000 0.866 469 R HN 0.202 nan 8.270 nan 0.000 0.447 470 L N 0.136 121.435 121.223 0.126 0.000 2.034 470 L HA -0.205 4.135 4.340 -0.000 0.000 0.217 470 L C -0.024 176.822 176.870 -0.039 0.000 1.077 470 L CA 1.887 56.758 54.840 0.052 0.000 0.769 470 L CB -0.661 41.449 42.059 0.084 0.000 0.890 470 L HN 0.241 nan 8.230 nan 0.000 0.435 471 H N -0.263 118.860 119.070 0.088 0.000 2.723 471 H HA 0.480 5.036 4.556 -0.000 0.000 0.294 471 H C 0.515 175.873 175.328 0.050 0.000 1.079 471 H CA 0.191 56.300 56.048 0.102 0.000 1.411 471 H CB 0.525 30.449 29.762 0.270 0.000 1.439 471 H HN 0.410 nan 8.280 nan 0.000 0.474 472 S N 2.264 118.015 115.700 0.085 0.000 2.786 472 S HA 0.429 4.899 4.470 -0.000 0.000 0.307 472 S C 0.898 175.520 174.600 0.036 0.000 1.121 472 S CA -1.154 57.068 58.200 0.035 0.000 0.975 472 S CB 1.784 64.983 63.200 -0.001 0.000 1.220 472 S HN 0.666 nan 8.310 nan 0.000 0.550 473 R N 0.263 120.765 120.500 0.002 0.000 2.310 473 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 473 R C 1.366 177.656 176.300 -0.016 0.000 0.933 473 R CA -0.006 56.087 56.100 -0.011 0.000 1.054 473 R CB -0.174 30.104 30.300 -0.036 0.000 0.985 473 R HN 0.598 nan 8.270 nan 0.000 0.489 474 K N 0.595 120.993 120.400 -0.004 0.000 2.362 474 K HA -0.128 4.191 4.320 -0.000 0.000 0.202 474 K C 1.156 177.761 176.600 0.008 0.000 1.045 474 K CA 1.041 57.333 56.287 0.009 0.000 0.936 474 K CB 0.073 32.583 32.500 0.015 0.000 0.747 474 K HN 0.267 nan 8.250 nan 0.000 0.467 475 L N -0.023 121.188 121.223 -0.021 0.000 2.858 475 L HA 0.156 4.495 4.340 -0.000 0.000 0.251 475 L C 0.250 177.062 176.870 -0.098 0.000 1.149 475 L CA -0.377 54.407 54.840 -0.093 0.000 0.955 475 L CB 0.322 42.337 42.059 -0.073 0.000 1.289 475 L HN -0.030 nan 8.230 nan 0.000 0.542 476 R N 1.437 121.904 120.500 -0.054 0.000 2.522 476 R HA 0.132 4.472 4.340 -0.000 0.000 0.284 476 R C 0.541 176.793 176.300 -0.081 0.000 1.032 476 R CA 0.237 56.309 56.100 -0.047 0.000 1.049 476 R CB 0.654 30.917 30.300 -0.061 0.000 0.956 476 R HN 0.129 nan 8.270 nan 0.000 0.422 477 T N -1.076 113.459 114.554 -0.032 0.000 2.884 477 T HA 0.228 4.578 4.350 -0.000 0.000 0.277 477 T C 1.069 175.781 174.700 0.020 0.000 0.976 477 T CA -0.685 61.432 62.100 0.028 0.000 0.956 477 T CB 0.419 69.340 68.868 0.087 0.000 1.113 477 T HN 0.355 nan 8.240 nan 0.000 0.554 478 F N 1.653 121.619 119.950 0.026 0.000 2.186 478 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 478 F C 2.082 177.920 175.800 0.063 0.000 1.090 478 F CA 1.121 59.147 58.000 0.045 0.000 1.307 478 F CB -0.656 38.373 39.000 0.047 0.000 1.019 478 F HN 0.634 nan 8.300 nan 0.000 0.489 479 N N -0.217 118.630 118.700 0.246 0.000 2.276 479 N HA 0.005 4.745 4.740 -0.000 0.000 0.212 479 N C -0.091 175.472 175.510 0.088 0.000 1.127 479 N CA -0.086 53.071 53.050 0.177 0.000 0.834 479 N CB -0.610 37.965 38.487 0.147 0.000 1.014 479 N HN 0.003 nan 8.380 nan 0.000 0.491 480 E N 2.006 122.235 120.200 0.048 0.000 2.820 480 E HA 0.008 4.358 4.350 -0.000 0.000 0.251 480 E C -2.145 174.398 176.600 -0.095 0.000 0.944 480 E CA -1.051 55.341 56.400 -0.014 0.000 0.955 480 E CB 0.177 29.873 29.700 -0.007 0.000 0.904 480 E HN 0.274 nan 8.360 nan 0.000 0.513 481 P HA 0.019 nan 4.420 nan 0.000 0.269 481 P C -2.175 174.933 177.300 -0.321 0.000 1.209 481 P CA -0.904 62.007 63.100 -0.314 0.000 0.776 481 P CB 0.478 31.832 31.700 -0.575 0.000 0.876 482 P HA -0.117 nan 4.420 nan 0.000 0.215 482 P C 0.175 177.377 177.300 -0.164 0.000 1.157 482 P CA 1.256 64.016 63.100 -0.567 0.000 0.868 482 P CB -0.114 31.012 31.700 -0.957 0.000 0.788 483 F N 0.066 119.862 119.950 -0.258 0.000 2.518 483 F HA 0.132 4.659 4.527 -0.000 0.000 0.359 483 F C 1.686 177.512 175.800 0.043 0.000 1.118 483 F CA -1.119 56.800 58.000 -0.136 0.000 1.287 483 F CB -0.735 38.228 39.000 -0.062 0.000 1.132 483 F HN -0.164 nan 8.300 nan 0.000 0.587 484 R N 0.000 120.605 120.500 0.176 0.000 2.786 484 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 484 R CA 0.000 56.137 56.100 0.062 0.000 0.921 484 R CB 0.000 29.931 30.300 -0.615 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535