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 1auw_1_A DATA FIRST_RESID 17 DATA SEQUENCE TDPIMEKLNS SIAYDQRLSE VDIQGSMAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVKQSDE DINTANERRL KELIGDIAGK LHTGRSRNDQ DATA SEQUENCE VVTDLKLFMK NSLSIISTHL LQLIKTLVER AAIEIDVILP GYTHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKKRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELEFASIS LNSMDAISER DFVVEFLSFA TLLMIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTDSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVFDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLATDLALY LVRKGVPFRQ AHTASGKAVH LAETKGITIN KLSLEDLKSI DATA SEQUENCE SPQFSSDVSQ VFNFVNSVEQ YTALGGTAKS SVTTQIEQLR ELMKKQK 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.704 174.700 0.006 0.000 1.109 17 T CA 0.000 62.103 62.100 0.005 0.000 1.349 17 T CB 0.000 68.871 68.868 0.005 0.000 0.612 18 D N 1.227 121.630 120.400 0.006 0.000 2.126 18 D HA -0.071 4.569 4.640 -0.000 0.000 0.190 18 D C -0.198 176.107 176.300 0.008 0.000 1.001 18 D CA 2.526 56.530 54.000 0.007 0.000 0.841 18 D CB -0.678 40.126 40.800 0.006 0.000 0.949 18 D HN 0.459 nan 8.370 nan 0.000 0.446 19 P HA -0.122 nan 4.420 nan 0.000 0.218 19 P C 1.612 178.918 177.300 0.011 0.000 1.149 19 P CA 0.876 63.982 63.100 0.009 0.000 0.817 19 P CB -0.055 31.650 31.700 0.008 0.000 0.785 20 I N -0.433 120.143 120.570 0.010 0.000 2.202 20 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 20 I C 2.720 178.844 176.117 0.013 0.000 1.091 20 I CA 1.311 62.617 61.300 0.011 0.000 1.368 20 I CB -1.297 36.708 38.000 0.009 0.000 1.058 20 I HN -0.000 nan 8.210 nan 0.000 0.410 21 M N 0.517 120.123 119.600 0.011 0.000 2.159 21 M HA -0.245 4.235 4.480 -0.000 0.000 0.263 21 M C 2.209 178.518 176.300 0.014 0.000 1.063 21 M CA 1.704 57.011 55.300 0.012 0.000 1.110 21 M CB -0.118 32.488 32.600 0.010 0.000 1.374 21 M HN 0.206 nan 8.290 nan 0.000 0.411 22 E N 0.787 120.994 120.200 0.013 0.000 2.058 22 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 22 E C 1.868 178.477 176.600 0.015 0.000 0.997 22 E CA 2.052 58.460 56.400 0.013 0.000 0.801 22 E CB -0.098 29.608 29.700 0.011 0.000 0.746 22 E HN 0.676 nan 8.360 nan 0.000 0.450 23 K N 0.112 120.523 120.400 0.018 0.000 2.097 23 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 23 K C 2.137 178.755 176.600 0.031 0.000 1.050 23 K CA 1.085 57.385 56.287 0.023 0.000 0.938 23 K CB -0.265 32.249 32.500 0.024 0.000 0.718 23 K HN 0.111 nan 8.250 nan 0.000 0.442 24 L N 1.917 123.157 121.223 0.028 0.000 2.275 24 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 24 L C 1.529 178.423 176.870 0.039 0.000 1.119 24 L CA 1.577 56.437 54.840 0.034 0.000 0.790 24 L CB -0.555 41.517 42.059 0.023 0.000 0.919 24 L HN 0.336 nan 8.230 nan 0.000 0.443 25 N N -2.148 116.570 118.700 0.030 0.000 2.373 25 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 25 N C 0.391 175.912 175.510 0.020 0.000 1.082 25 N CA 0.081 53.149 53.050 0.029 0.000 0.885 25 N CB 0.314 38.814 38.487 0.021 0.000 0.977 25 N HN 0.175 nan 8.380 nan 0.000 0.462 26 S N -0.707 115.001 115.700 0.012 0.000 2.548 26 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 26 S C 0.874 175.432 174.600 -0.070 0.000 1.315 26 S CA -0.409 57.777 58.200 -0.022 0.000 1.050 26 S CB 0.823 64.015 63.200 -0.013 0.000 0.918 26 S HN 0.348 nan 8.310 nan 0.000 0.497 27 S N 4.202 119.782 115.700 -0.200 0.000 2.632 27 S HA 0.097 4.566 4.470 -0.000 0.000 0.237 27 S C 1.386 175.557 174.600 -0.714 0.000 1.037 27 S CA -0.239 57.603 58.200 -0.597 0.000 1.009 27 S CB -0.374 62.544 63.200 -0.469 0.000 0.974 27 S HN 0.642 nan 8.310 nan 0.000 0.544 28 I N 3.415 123.797 120.570 -0.314 0.000 2.315 28 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 28 I C 2.409 178.428 176.117 -0.163 0.000 1.125 28 I CA 1.200 62.388 61.300 -0.187 0.000 1.392 28 I CB -0.656 37.318 38.000 -0.045 0.000 1.065 28 I HN 0.403 nan 8.210 nan 0.000 0.424 29 A N -0.203 122.522 122.820 -0.159 0.000 1.978 29 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 29 A C 2.043 179.653 177.584 0.044 0.000 1.170 29 A CA 2.234 54.260 52.037 -0.018 0.000 0.636 29 A CB -0.944 18.092 19.000 0.061 0.000 0.810 29 A HN 0.737 nan 8.150 nan 0.000 0.448 30 Y N -1.455 118.880 120.300 0.059 0.000 2.589 30 Y HA 0.240 4.790 4.550 -0.000 0.000 0.271 30 Y C 1.041 177.000 175.900 0.099 0.000 1.107 30 Y CA -0.089 58.062 58.100 0.085 0.000 1.273 30 Y CB -0.384 38.164 38.460 0.146 0.000 1.266 30 Y HN 0.275 nan 8.280 nan 0.000 0.504 31 D N 0.796 121.133 120.400 -0.104 0.000 2.324 31 D HA -0.081 4.559 4.640 -0.000 0.000 0.235 31 D C 1.078 177.287 176.300 -0.151 0.000 1.095 31 D CA 0.255 54.280 54.000 0.041 0.000 0.871 31 D CB -0.278 40.491 40.800 -0.051 0.000 0.906 31 D HN 0.555 nan 8.370 nan 0.000 0.522 32 Q N 0.150 119.834 119.800 -0.194 0.000 2.291 32 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 32 Q C 1.958 177.676 176.000 -0.470 0.000 0.976 32 Q CA 1.189 56.782 55.803 -0.350 0.000 0.875 32 Q CB -0.195 28.453 28.738 -0.149 0.000 0.927 32 Q HN 0.528 nan 8.270 nan 0.000 0.450 33 R N 0.224 120.512 120.500 -0.353 0.000 2.316 33 R HA -0.040 4.300 4.340 -0.000 0.000 0.202 33 R C 1.215 177.329 176.300 -0.310 0.000 1.029 33 R CA 0.724 56.615 56.100 -0.349 0.000 1.018 33 R CB -0.156 29.892 30.300 -0.420 0.000 0.888 33 R HN 0.195 nan 8.270 nan 0.000 0.471 34 L N 1.908 122.945 121.223 -0.310 0.000 2.629 34 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 34 L C 1.766 178.461 176.870 -0.292 0.000 1.151 34 L CA 0.086 54.807 54.840 -0.197 0.000 0.924 34 L CB 0.109 42.106 42.059 -0.103 0.000 1.137 34 L HN 0.347 nan 8.230 nan 0.000 0.457 35 S N -0.202 115.182 115.700 -0.526 0.000 2.353 35 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 35 S C 1.819 176.152 174.600 -0.445 0.000 1.035 35 S CA 1.389 59.115 58.200 -0.790 0.000 1.025 35 S CB -0.195 62.050 63.200 -1.592 0.000 0.902 35 S HN 0.373 nan 8.310 nan 0.000 0.440 36 E N 1.588 121.612 120.200 -0.292 0.000 2.072 36 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 36 E C 2.172 178.728 176.600 -0.073 0.000 0.985 36 E CA 1.523 57.845 56.400 -0.130 0.000 0.801 36 E CB -0.648 29.009 29.700 -0.073 0.000 0.750 36 E HN 0.576 nan 8.360 nan 0.000 0.452 37 V N -0.709 119.171 119.914 -0.057 0.000 2.490 37 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 37 V C 2.064 178.149 176.094 -0.015 0.000 1.061 37 V CA 2.300 64.595 62.300 -0.008 0.000 1.064 37 V CB -0.851 30.997 31.823 0.042 0.000 0.670 37 V HN 0.212 nan 8.190 nan 0.000 0.461 38 D N 0.378 120.741 120.400 -0.062 0.000 2.097 38 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 38 D C 2.017 178.303 176.300 -0.022 0.000 0.984 38 D CA 1.731 55.698 54.000 -0.056 0.000 0.826 38 D CB -0.114 40.621 40.800 -0.107 0.000 0.973 38 D HN 0.350 nan 8.370 nan 0.000 0.460 39 I N 0.786 121.339 120.570 -0.027 0.000 2.286 39 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 39 I C 2.223 178.362 176.117 0.036 0.000 1.115 39 I CA 1.104 62.417 61.300 0.022 0.000 1.392 39 I CB -1.157 36.864 38.000 0.034 0.000 1.065 39 I HN 0.278 nan 8.210 nan 0.000 0.418 40 Q N 0.516 120.331 119.800 0.024 0.000 2.079 40 Q HA -0.092 4.247 4.340 -0.000 0.000 0.200 40 Q C 2.360 178.396 176.000 0.061 0.000 0.974 40 Q CA 1.657 57.483 55.803 0.038 0.000 0.840 40 Q CB -0.813 27.939 28.738 0.025 0.000 0.898 40 Q HN 0.554 nan 8.270 nan 0.000 0.430 41 G N 0.548 109.382 108.800 0.058 0.000 2.433 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 41 G C 1.689 176.647 174.900 0.098 0.000 1.186 41 G CA 1.143 46.286 45.100 0.073 0.000 0.779 41 G HN 0.357 nan 8.290 nan 0.000 0.543 42 S N 0.570 116.318 115.700 0.080 0.000 2.374 42 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 42 S C 2.409 177.095 174.600 0.144 0.000 1.037 42 S CA 1.651 59.922 58.200 0.119 0.000 1.024 42 S CB -0.296 62.961 63.200 0.095 0.000 0.861 42 S HN 0.366 nan 8.310 nan 0.000 0.456 43 M N 0.954 120.616 119.600 0.104 0.000 2.159 43 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 43 M C 2.536 178.888 176.300 0.087 0.000 1.063 43 M CA 1.429 56.780 55.300 0.086 0.000 1.110 43 M CB -0.596 32.043 32.600 0.064 0.000 1.374 43 M HN 0.413 nan 8.290 nan 0.000 0.411 44 A N -0.463 122.419 122.820 0.103 0.000 1.873 44 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 44 A C 1.995 179.645 177.584 0.109 0.000 1.186 44 A CA 1.323 53.418 52.037 0.096 0.000 0.616 44 A CB -1.099 17.969 19.000 0.113 0.000 0.823 44 A HN 0.500 nan 8.150 nan 0.000 0.442 45 Y N 0.671 120.987 120.300 0.026 0.000 2.165 45 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 45 Y C 2.741 178.653 175.900 0.021 0.000 1.155 45 Y CA 1.187 59.300 58.100 0.022 0.000 1.164 45 Y CB -0.520 37.955 38.460 0.025 0.000 0.978 45 Y HN 0.326 nan 8.280 nan 0.000 0.513 46 A N 0.022 122.894 122.820 0.088 0.000 1.908 46 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 46 A C 2.222 179.778 177.584 -0.047 0.000 1.181 46 A CA 2.093 54.140 52.037 0.017 0.000 0.627 46 A CB -0.569 18.466 19.000 0.058 0.000 0.818 46 A HN 0.509 nan 8.150 nan 0.000 0.445 47 K N -0.353 120.031 120.400 -0.026 0.000 2.057 47 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 47 K C 2.272 178.827 176.600 -0.074 0.000 1.049 47 K CA 1.208 57.474 56.287 -0.034 0.000 0.931 47 K CB -0.323 32.172 32.500 -0.008 0.000 0.714 47 K HN 0.445 nan 8.250 nan 0.000 0.440 48 A N 1.212 123.960 122.820 -0.119 0.000 1.930 48 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 48 A C 2.090 179.545 177.584 -0.215 0.000 1.175 48 A CA 1.040 52.980 52.037 -0.161 0.000 0.627 48 A CB -0.504 18.380 19.000 -0.193 0.000 0.815 48 A HN 0.146 nan 8.150 nan 0.000 0.443 49 L N -0.679 120.367 121.223 -0.294 0.000 2.056 49 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 49 L C 2.779 179.572 176.870 -0.128 0.000 1.078 49 L CA 1.568 56.259 54.840 -0.249 0.000 0.749 49 L CB -0.414 41.499 42.059 -0.244 0.000 0.901 49 L HN 0.494 nan 8.230 nan 0.000 0.433 50 E N 1.000 121.142 120.200 -0.096 0.000 2.051 50 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 50 E C 2.107 178.675 176.600 -0.055 0.000 0.991 50 E CA 1.491 57.855 56.400 -0.059 0.000 0.799 50 E CB 0.017 29.692 29.700 -0.041 0.000 0.748 50 E HN 0.339 nan 8.360 nan 0.000 0.449 51 K N 0.034 120.397 120.400 -0.061 0.000 2.103 51 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 51 K C 1.824 178.394 176.600 -0.051 0.000 1.048 51 K CA 1.253 57.510 56.287 -0.050 0.000 0.930 51 K CB -0.179 32.291 32.500 -0.050 0.000 0.716 51 K HN 0.095 nan 8.250 nan 0.000 0.444 52 A N 0.147 122.926 122.820 -0.069 0.000 2.239 52 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 52 A C 1.276 178.833 177.584 -0.046 0.000 1.171 52 A CA 0.992 52.993 52.037 -0.060 0.000 0.768 52 A CB -0.544 18.408 19.000 -0.080 0.000 0.790 52 A HN 0.592 nan 8.150 nan 0.000 0.478 53 G N -0.892 107.882 108.800 -0.043 0.000 2.143 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 53 G C 0.651 175.532 174.900 -0.032 0.000 0.991 53 G CA 0.406 45.487 45.100 -0.032 0.000 0.689 53 G HN 0.346 nan 8.290 nan 0.000 0.522 54 I N -0.420 120.125 120.570 -0.042 0.000 2.584 54 I HA 0.263 4.433 4.170 -0.000 0.000 0.255 54 I C 1.511 177.610 176.117 -0.031 0.000 1.145 54 I CA 1.064 62.343 61.300 -0.036 0.000 1.462 54 I CB -0.504 37.469 38.000 -0.045 0.000 1.102 54 I HN 0.209 nan 8.210 nan 0.000 0.433 55 L N 0.374 121.575 121.223 -0.035 0.000 2.342 55 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 55 L C 0.405 177.262 176.870 -0.023 0.000 1.008 55 L CA -0.628 54.196 54.840 -0.027 0.000 0.818 55 L CB 1.928 43.970 42.059 -0.027 0.000 1.296 55 L HN 0.051 nan 8.230 nan 0.000 0.427 56 T N -2.511 112.034 114.554 -0.016 0.000 2.899 56 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 56 T C 0.803 175.496 174.700 -0.011 0.000 1.004 56 T CA -0.709 61.383 62.100 -0.013 0.000 1.043 56 T CB 1.880 70.742 68.868 -0.010 0.000 1.013 56 T HN 0.527 nan 8.240 nan 0.000 0.518 57 K N 0.952 121.346 120.400 -0.010 0.000 2.074 57 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 57 K C 2.235 178.833 176.600 -0.004 0.000 1.048 57 K CA 2.101 58.383 56.287 -0.007 0.000 0.926 57 K CB -1.228 31.268 32.500 -0.006 0.000 0.713 57 K HN 0.771 nan 8.250 nan 0.000 0.444 58 T N 0.698 115.250 114.554 -0.004 0.000 2.708 58 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 58 T C 1.513 176.213 174.700 -0.000 0.000 1.037 58 T CA 1.700 63.799 62.100 -0.001 0.000 1.146 58 T CB -0.255 68.612 68.868 -0.002 0.000 0.865 58 T HN 0.397 nan 8.240 nan 0.000 0.435 59 E N 0.476 120.675 120.200 -0.003 0.000 2.085 59 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 59 E C 2.145 178.746 176.600 0.002 0.000 0.994 59 E CA 0.836 57.235 56.400 -0.002 0.000 0.801 59 E CB -0.276 29.419 29.700 -0.007 0.000 0.743 59 E HN 0.214 nan 8.360 nan 0.000 0.453 60 L N 1.685 122.908 121.223 -0.000 0.000 1.989 60 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 60 L C 2.033 178.909 176.870 0.011 0.000 1.071 60 L CA 1.891 56.734 54.840 0.004 0.000 0.749 60 L CB -0.358 41.700 42.059 -0.002 0.000 0.890 60 L HN -0.004 nan 8.230 nan 0.000 0.431 61 E N 0.160 120.365 120.200 0.008 0.000 2.085 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 61 E C 2.167 178.776 176.600 0.016 0.000 0.994 61 E CA 1.488 57.895 56.400 0.012 0.000 0.801 61 E CB -0.242 29.463 29.700 0.008 0.000 0.743 61 E HN 0.613 nan 8.360 nan 0.000 0.453 62 K N 0.324 120.732 120.400 0.014 0.000 2.025 62 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 62 K C 2.402 179.017 176.600 0.025 0.000 1.049 62 K CA 0.962 57.259 56.287 0.017 0.000 0.933 62 K CB -0.188 32.319 32.500 0.012 0.000 0.714 62 K HN 0.116 nan 8.250 nan 0.000 0.438 63 I N 0.959 121.545 120.570 0.027 0.000 2.179 63 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 63 I C 2.137 178.283 176.117 0.048 0.000 1.088 63 I CA 0.852 62.176 61.300 0.040 0.000 1.357 63 I CB -0.272 37.753 38.000 0.041 0.000 1.051 63 I HN 0.061 nan 8.210 nan 0.000 0.409 64 L N 0.482 121.730 121.223 0.041 0.000 2.012 64 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 64 L C 2.741 179.637 176.870 0.045 0.000 1.073 64 L CA 1.829 56.695 54.840 0.043 0.000 0.748 64 L CB -1.156 40.923 42.059 0.033 0.000 0.891 64 L HN 0.147 nan 8.230 nan 0.000 0.431 65 S N -0.498 115.225 115.700 0.037 0.000 2.370 65 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 65 S C 2.033 176.661 174.600 0.046 0.000 1.033 65 S CA 1.147 59.370 58.200 0.037 0.000 1.011 65 S CB -0.895 62.322 63.200 0.028 0.000 0.852 65 S HN 0.604 nan 8.310 nan 0.000 0.457 66 G N 1.627 110.457 108.800 0.049 0.000 2.418 66 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 66 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 66 G C 1.331 176.280 174.900 0.082 0.000 1.158 66 G CA 0.574 45.710 45.100 0.059 0.000 0.771 66 G HN 0.438 nan 8.290 nan 0.000 0.545 67 L N -0.069 121.205 121.223 0.084 0.000 2.093 67 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 67 L C 2.843 179.774 176.870 0.102 0.000 1.085 67 L CA 1.050 55.951 54.840 0.101 0.000 0.755 67 L CB -0.338 41.774 42.059 0.089 0.000 0.904 67 L HN 0.279 nan 8.230 nan 0.000 0.435 68 E N -0.238 120.010 120.200 0.080 0.000 2.106 68 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 68 E C 2.154 178.805 176.600 0.086 0.000 0.984 68 E CA 0.705 57.150 56.400 0.075 0.000 0.806 68 E CB 0.066 29.799 29.700 0.055 0.000 0.750 68 E HN 0.180 nan 8.360 nan 0.000 0.458 69 K N 1.196 121.644 120.400 0.080 0.000 2.026 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 69 K C 2.009 178.675 176.600 0.110 0.000 1.048 69 K CA 1.098 57.431 56.287 0.076 0.000 0.929 69 K CB -0.341 32.192 32.500 0.055 0.000 0.713 69 K HN 0.157 nan 8.250 nan 0.000 0.439 70 I N 0.527 121.188 120.570 0.153 0.000 2.208 70 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 70 I C 2.591 178.898 176.117 0.318 0.000 1.097 70 I CA 1.196 62.645 61.300 0.247 0.000 1.363 70 I CB -0.440 37.746 38.000 0.311 0.000 1.051 70 I HN 0.158 nan 8.210 nan 0.000 0.413 71 S N 0.487 116.339 115.700 0.255 0.000 2.359 71 S HA -0.296 4.174 4.470 -0.000 0.000 0.224 71 S C 2.075 176.809 174.600 0.222 0.000 1.035 71 S CA 2.043 60.388 58.200 0.242 0.000 1.018 71 S CB -0.301 62.982 63.200 0.138 0.000 0.876 71 S HN 0.508 nan 8.310 nan 0.000 0.448 72 E N 0.304 120.596 120.200 0.154 0.000 2.051 72 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 72 E C 2.024 178.696 176.600 0.120 0.000 0.991 72 E CA 1.445 57.913 56.400 0.114 0.000 0.799 72 E CB -0.214 29.532 29.700 0.076 0.000 0.748 72 E HN 0.688 nan 8.360 nan 0.000 0.449 73 E N -0.283 119.986 120.200 0.115 0.000 2.038 73 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 73 E C 1.860 178.518 176.600 0.096 0.000 1.000 73 E CA 1.622 58.057 56.400 0.058 0.000 0.803 73 E CB -0.301 29.408 29.700 0.015 0.000 0.750 73 E HN 0.451 nan 8.360 nan 0.000 0.448 74 W N 1.028 122.419 121.300 0.152 0.000 2.358 74 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 74 W C 2.836 179.384 176.519 0.047 0.000 1.208 74 W CA 1.030 58.419 57.345 0.073 0.000 1.274 74 W CB -0.340 29.095 29.460 -0.041 0.000 1.138 74 W HN -0.028 nan 8.180 nan 0.000 0.515 75 S N 0.272 116.135 115.700 0.272 0.000 2.370 75 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 75 S C 1.509 176.181 174.600 0.120 0.000 1.033 75 S CA 1.617 59.913 58.200 0.160 0.000 1.011 75 S CB -0.385 62.886 63.200 0.119 0.000 0.852 75 S HN 0.316 nan 8.310 nan 0.000 0.457 76 K N 0.167 120.630 120.400 0.104 0.000 2.366 76 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 76 K C 1.290 177.931 176.600 0.068 0.000 1.044 76 K CA 0.546 56.874 56.287 0.068 0.000 0.973 76 K CB -0.057 32.469 32.500 0.044 0.000 0.767 76 K HN 0.447 nan 8.250 nan 0.000 0.475 77 G N 1.407 110.266 108.800 0.098 0.000 2.132 77 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.234 77 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.234 77 G C 0.479 175.404 174.900 0.042 0.000 0.989 77 G CA 0.294 45.452 45.100 0.096 0.000 0.676 77 G HN 0.276 nan 8.290 nan 0.000 0.522 78 V N -2.708 117.208 119.914 0.003 0.000 3.177 78 V HA 0.682 4.802 4.120 -0.000 0.000 0.342 78 V C 0.723 176.728 176.094 -0.148 0.000 1.379 78 V CA -0.674 61.592 62.300 -0.056 0.000 1.191 78 V CB -0.434 31.355 31.823 -0.056 0.000 1.167 78 V HN 0.542 nan 8.190 nan 0.000 0.471 79 F N 1.702 121.426 119.950 -0.376 0.000 2.504 79 F HA 0.533 5.060 4.527 -0.000 0.000 0.369 79 F C 0.314 175.843 175.800 -0.452 0.000 1.082 79 F CA -0.157 57.456 58.000 -0.645 0.000 1.216 79 F CB 1.160 39.215 39.000 -1.574 0.000 1.108 79 F HN -0.006 nan 8.300 nan 0.000 0.554 80 V N 7.680 127.107 119.914 -0.812 0.000 2.389 80 V HA 0.139 4.259 4.120 -0.000 0.000 0.264 80 V C -0.177 175.696 176.094 -0.369 0.000 1.049 80 V CA -0.710 61.318 62.300 -0.454 0.000 0.932 80 V CB 0.840 32.435 31.823 -0.380 0.000 1.011 80 V HN 0.508 nan 8.190 nan 0.000 0.475 81 V N 6.227 126.122 119.914 -0.033 0.000 2.339 81 V HA 0.240 4.360 4.120 -0.000 0.000 0.261 81 V C 0.514 176.635 176.094 0.045 0.000 1.058 81 V CA -0.676 61.701 62.300 0.129 0.000 0.897 81 V CB 0.809 32.759 31.823 0.212 0.000 1.052 81 V HN 0.771 nan 8.190 nan 0.000 0.480 82 K N 3.024 123.440 120.400 0.027 0.000 2.355 82 K HA 0.154 4.474 4.320 -0.000 0.000 0.270 82 K C 1.263 177.882 176.600 0.032 0.000 1.003 82 K CA 0.290 56.582 56.287 0.008 0.000 0.957 82 K CB 0.364 32.863 32.500 -0.001 0.000 0.939 82 K HN 0.570 nan 8.250 nan 0.000 0.482 83 Q N 0.400 120.211 119.800 0.018 0.000 2.364 83 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 83 Q C 1.145 177.159 176.000 0.023 0.000 0.977 83 Q CA 1.424 57.239 55.803 0.021 0.000 0.885 83 Q CB 0.012 28.757 28.738 0.013 0.000 0.941 83 Q HN 0.717 nan 8.270 nan 0.000 0.464 84 S N -0.075 115.639 115.700 0.023 0.000 2.496 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 84 S C 0.311 174.929 174.600 0.031 0.000 0.996 84 S CA -0.041 58.173 58.200 0.023 0.000 0.927 84 S CB 0.091 63.303 63.200 0.020 0.000 0.774 84 S HN 0.123 nan 8.310 nan 0.000 0.524 85 D N 3.436 123.864 120.400 0.048 0.000 2.342 85 D HA 0.068 4.708 4.640 -0.000 0.000 0.260 85 D C 1.308 177.627 176.300 0.031 0.000 1.278 85 D CA 0.057 54.093 54.000 0.060 0.000 0.910 85 D CB 0.767 41.636 40.800 0.115 0.000 1.079 85 D HN 0.621 nan 8.370 nan 0.000 0.496 86 E N 1.936 122.142 120.200 0.010 0.000 2.230 86 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 86 E C -0.167 176.408 176.600 -0.041 0.000 0.987 86 E CA 0.532 56.925 56.400 -0.012 0.000 0.841 86 E CB 0.108 29.801 29.700 -0.011 0.000 0.783 86 E HN 0.571 nan 8.360 nan 0.000 0.481 87 D N -1.374 119.004 120.400 -0.037 0.000 2.665 87 D HA 0.155 4.795 4.640 -0.000 0.000 0.287 87 D C 0.512 176.783 176.300 -0.047 0.000 1.266 87 D CA -0.773 53.182 54.000 -0.075 0.000 0.830 87 D CB 0.258 41.008 40.800 -0.083 0.000 1.356 87 D HN -0.130 nan 8.370 nan 0.000 0.437 88 I N 0.588 121.103 120.570 -0.091 0.000 2.226 88 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 88 I C 1.259 177.336 176.117 -0.067 0.000 1.100 88 I CA 1.594 62.830 61.300 -0.107 0.000 1.374 88 I CB -0.629 37.234 38.000 -0.229 0.000 1.057 88 I HN 0.398 nan 8.210 nan 0.000 0.413 89 N N -0.170 118.488 118.700 -0.070 0.000 2.120 89 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 89 N C 1.740 177.229 175.510 -0.034 0.000 1.024 89 N CA 2.127 55.141 53.050 -0.061 0.000 0.852 89 N CB -0.651 37.788 38.487 -0.081 0.000 1.003 89 N HN 0.422 nan 8.380 nan 0.000 0.424 90 T N 1.267 115.808 114.554 -0.023 0.000 2.857 90 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 90 T C 2.137 176.879 174.700 0.071 0.000 1.048 90 T CA 1.004 63.103 62.100 -0.002 0.000 1.139 90 T CB -0.255 68.610 68.868 -0.005 0.000 0.874 90 T HN 0.305 nan 8.240 nan 0.000 0.455 91 A N 2.890 125.778 122.820 0.114 0.000 1.873 91 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 91 A C 2.252 180.034 177.584 0.331 0.000 1.193 91 A CA 1.753 53.940 52.037 0.251 0.000 0.629 91 A CB -0.754 18.426 19.000 0.301 0.000 0.826 91 A HN 0.385 nan 8.150 nan 0.000 0.447 92 N N -0.229 118.611 118.700 0.233 0.000 2.244 92 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 92 N C 1.637 177.272 175.510 0.208 0.000 1.016 92 N CA 1.379 54.584 53.050 0.259 0.000 0.866 92 N CB -0.375 38.208 38.487 0.160 0.000 0.980 92 N HN 0.685 nan 8.380 nan 0.000 0.430 93 E N 0.564 120.848 120.200 0.141 0.000 2.072 93 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 93 E C 2.036 178.727 176.600 0.153 0.000 0.985 93 E CA 0.449 56.933 56.400 0.139 0.000 0.801 93 E CB 0.059 29.784 29.700 0.041 0.000 0.750 93 E HN 0.256 nan 8.360 nan 0.000 0.452 94 R N 0.922 121.505 120.500 0.139 0.000 2.080 94 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 94 R C 2.389 178.752 176.300 0.105 0.000 1.137 94 R CA 1.189 57.356 56.100 0.112 0.000 0.943 94 R CB -0.015 30.348 30.300 0.106 0.000 0.846 94 R HN -0.023 nan 8.270 nan 0.000 0.431 95 R N 1.060 121.651 120.500 0.152 0.000 2.083 95 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 95 R C 2.307 178.668 176.300 0.102 0.000 1.137 95 R CA 1.239 57.406 56.100 0.112 0.000 0.951 95 R CB -1.132 29.308 30.300 0.233 0.000 0.851 95 R HN 0.372 nan 8.270 nan 0.000 0.434 96 L N 0.931 122.236 121.223 0.138 0.000 2.013 96 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 96 L C 2.568 179.485 176.870 0.077 0.000 1.073 96 L CA 1.818 56.725 54.840 0.111 0.000 0.753 96 L CB -0.386 41.750 42.059 0.129 0.000 0.890 96 L HN 0.250 nan 8.230 nan 0.000 0.432 97 K N 0.124 120.573 120.400 0.082 0.000 2.063 97 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 97 K C 1.745 178.365 176.600 0.034 0.000 1.048 97 K CA 1.761 58.082 56.287 0.056 0.000 0.928 97 K CB -0.037 32.503 32.500 0.067 0.000 0.713 97 K HN 0.425 nan 8.250 nan 0.000 0.442 98 E N 0.005 120.222 120.200 0.029 0.000 2.338 98 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 98 E C 1.560 178.159 176.600 -0.000 0.000 1.007 98 E CA 0.544 56.946 56.400 0.004 0.000 0.849 98 E CB 0.166 29.855 29.700 -0.018 0.000 0.774 98 E HN 0.170 nan 8.360 nan 0.000 0.506 99 L N -0.448 120.784 121.223 0.014 0.000 2.357 99 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 99 L C 1.879 178.757 176.870 0.014 0.000 1.075 99 L CA 0.992 55.839 54.840 0.012 0.000 0.830 99 L CB 0.268 42.341 42.059 0.024 0.000 0.996 99 L HN 0.153 nan 8.230 nan 0.000 0.467 100 I N -4.441 116.141 120.570 0.020 0.000 4.225 100 I HA 0.645 4.815 4.170 -0.000 0.000 0.327 100 I C 0.841 176.964 176.117 0.010 0.000 1.422 100 I CA 0.050 61.359 61.300 0.015 0.000 1.150 100 I CB 0.141 38.153 38.000 0.020 0.000 1.192 100 I HN 0.136 nan 8.210 nan 0.000 0.440 101 G N 2.323 111.129 108.800 0.010 0.000 2.681 101 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 101 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 101 G C 0.108 175.009 174.900 0.001 0.000 1.353 101 G CA 0.479 45.581 45.100 0.005 0.000 0.872 101 G HN 0.475 nan 8.290 nan 0.000 0.557 102 D N -0.346 120.051 120.400 -0.004 0.000 2.228 102 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 102 D C 2.522 178.804 176.300 -0.031 0.000 0.988 102 D CA 2.125 56.117 54.000 -0.014 0.000 0.864 102 D CB -0.180 40.613 40.800 -0.012 0.000 0.928 102 D HN 0.828 nan 8.370 nan 0.000 0.469 103 I N -2.587 117.969 120.570 -0.024 0.000 2.700 103 I HA -0.085 4.085 4.170 -0.000 0.000 0.261 103 I C 2.031 178.119 176.117 -0.048 0.000 1.219 103 I CA 1.047 62.328 61.300 -0.032 0.000 1.463 103 I CB -0.349 37.641 38.000 -0.017 0.000 1.092 103 I HN -0.033 nan 8.210 nan 0.000 0.452 104 A N 1.776 124.571 122.820 -0.042 0.000 2.067 104 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 104 A C 2.352 179.813 177.584 -0.204 0.000 1.158 104 A CA 1.289 53.298 52.037 -0.046 0.000 0.661 104 A CB -1.330 17.682 19.000 0.020 0.000 0.801 104 A HN 0.556 nan 8.150 nan 0.000 0.452 105 G N -0.046 108.594 108.800 -0.266 0.000 2.443 105 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 105 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 105 G C 1.530 176.120 174.900 -0.517 0.000 1.131 105 G CA 0.843 45.612 45.100 -0.552 0.000 0.775 105 G HN 0.594 nan 8.290 nan 0.000 0.547 106 K N -0.005 120.256 120.400 -0.232 0.000 2.280 106 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 106 K C 2.105 178.670 176.600 -0.058 0.000 1.047 106 K CA 0.154 56.373 56.287 -0.112 0.000 0.942 106 K CB -0.164 32.302 32.500 -0.057 0.000 0.739 106 K HN 0.218 nan 8.250 nan 0.000 0.457 107 L N 1.084 122.256 121.223 -0.086 0.000 2.275 107 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 107 L C 1.415 178.446 176.870 0.269 0.000 1.119 107 L CA 1.867 56.776 54.840 0.115 0.000 0.790 107 L CB -0.515 41.629 42.059 0.141 0.000 0.919 107 L HN 0.385 nan 8.230 nan 0.000 0.443 108 H N -1.383 117.743 119.070 0.093 0.000 2.548 108 H HA 0.038 4.594 4.556 -0.000 0.000 0.268 108 H C 0.382 175.759 175.328 0.082 0.000 0.975 108 H CA -0.230 55.847 56.048 0.049 0.000 1.195 108 H CB -0.068 29.704 29.762 0.017 0.000 1.397 108 H HN 0.184 nan 8.280 nan 0.000 0.572 109 T N 1.326 116.006 114.554 0.210 0.000 2.738 109 T HA 0.093 4.443 4.350 -0.000 0.000 0.277 109 T C 1.383 176.223 174.700 0.233 0.000 0.981 109 T CA 0.948 63.149 62.100 0.168 0.000 1.211 109 T CB 0.114 69.047 68.868 0.107 0.000 0.932 109 T HN 0.738 nan 8.240 nan 0.000 0.522 110 G N 3.078 111.968 108.800 0.149 0.000 2.168 110 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 110 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 110 G C 0.234 175.200 174.900 0.109 0.000 0.977 110 G CA 0.429 45.615 45.100 0.143 0.000 0.659 110 G HN 0.769 nan 8.290 nan 0.000 0.533 111 R N -0.203 120.305 120.500 0.014 0.000 2.758 111 R HA 0.742 5.081 4.340 -0.000 0.000 0.265 111 R C -0.170 176.049 176.300 -0.135 0.000 1.016 111 R CA 0.206 56.191 56.100 -0.192 0.000 1.040 111 R CB 1.478 31.494 30.300 -0.473 0.000 1.152 111 R HN 0.343 nan 8.270 nan 0.000 0.503 112 S N -0.273 115.323 115.700 -0.174 0.000 2.579 112 S HA 0.330 4.800 4.470 -0.000 0.000 0.272 112 S C 0.271 174.759 174.600 -0.186 0.000 1.141 112 S CA -0.814 57.291 58.200 -0.159 0.000 0.843 112 S CB 1.642 64.756 63.200 -0.144 0.000 1.122 112 S HN 0.635 nan 8.310 nan 0.000 0.468 113 R N 2.252 122.635 120.500 -0.194 0.000 2.189 113 R HA -0.001 4.338 4.340 -0.000 0.000 0.223 113 R C 1.556 177.724 176.300 -0.219 0.000 1.092 113 R CA 1.393 57.379 56.100 -0.190 0.000 0.989 113 R CB -1.176 29.014 30.300 -0.183 0.000 0.876 113 R HN 0.727 nan 8.270 nan 0.000 0.457 114 N N 1.054 119.576 118.700 -0.296 0.000 2.069 114 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 114 N C 1.022 176.450 175.510 -0.138 0.000 1.031 114 N CA 1.535 54.392 53.050 -0.322 0.000 0.852 114 N CB -0.133 38.138 38.487 -0.359 0.000 1.018 114 N HN 0.334 nan 8.380 nan 0.000 0.423 115 D N 0.335 120.659 120.400 -0.126 0.000 2.333 115 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 115 D C 1.595 177.836 176.300 -0.098 0.000 0.984 115 D CA 0.622 54.565 54.000 -0.094 0.000 0.873 115 D CB -0.348 40.395 40.800 -0.095 0.000 0.935 115 D HN 0.295 nan 8.370 nan 0.000 0.521 116 Q N 0.471 120.200 119.800 -0.118 0.000 2.016 116 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 116 Q C 2.536 178.504 176.000 -0.054 0.000 0.978 116 Q CA 1.954 57.695 55.803 -0.104 0.000 0.833 116 Q CB -0.010 28.652 28.738 -0.127 0.000 0.895 116 Q HN 0.367 nan 8.270 nan 0.000 0.427 117 V N -1.382 118.507 119.914 -0.041 0.000 2.392 117 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 117 V C 2.164 178.292 176.094 0.056 0.000 1.059 117 V CA 1.813 64.119 62.300 0.009 0.000 1.051 117 V CB -1.266 30.575 31.823 0.029 0.000 0.658 117 V HN 0.237 nan 8.190 nan 0.000 0.455 118 V N -0.626 119.321 119.914 0.056 0.000 2.488 118 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 118 V C 2.560 178.641 176.094 -0.020 0.000 1.046 118 V CA 2.126 64.471 62.300 0.076 0.000 1.053 118 V CB -1.836 30.026 31.823 0.066 0.000 0.679 118 V HN 0.545 nan 8.190 nan 0.000 0.458 119 T N 0.420 114.954 114.554 -0.033 0.000 2.777 119 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 119 T C 1.626 176.371 174.700 0.074 0.000 1.040 119 T CA 1.848 63.942 62.100 -0.009 0.000 1.141 119 T CB -0.431 68.425 68.868 -0.020 0.000 0.868 119 T HN 0.496 nan 8.240 nan 0.000 0.444 120 D N 1.191 121.624 120.400 0.055 0.000 2.087 120 D HA -0.047 4.593 4.640 -0.000 0.000 0.192 120 D C 2.113 178.496 176.300 0.139 0.000 0.993 120 D CA 0.759 54.805 54.000 0.076 0.000 0.828 120 D CB -0.581 40.241 40.800 0.036 0.000 0.968 120 D HN 0.215 nan 8.370 nan 0.000 0.448 121 L N 0.439 121.749 121.223 0.145 0.000 2.046 121 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 121 L C 2.300 179.308 176.870 0.229 0.000 1.077 121 L CA 1.367 56.345 54.840 0.231 0.000 0.747 121 L CB -0.130 42.108 42.059 0.299 0.000 0.896 121 L HN 0.056 nan 8.230 nan 0.000 0.432 122 K N -0.686 119.746 120.400 0.053 0.000 2.057 122 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 122 K C 1.967 178.612 176.600 0.076 0.000 1.049 122 K CA 1.046 57.313 56.287 -0.034 0.000 0.931 122 K CB -0.148 32.285 32.500 -0.111 0.000 0.714 122 K HN 0.100 nan 8.250 nan 0.000 0.440 123 L N 0.429 121.730 121.223 0.131 0.000 2.017 123 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 123 L C 2.111 179.003 176.870 0.038 0.000 1.073 123 L CA 1.511 56.372 54.840 0.035 0.000 0.745 123 L CB -0.737 41.369 42.059 0.077 0.000 0.894 123 L HN 0.098 nan 8.230 nan 0.000 0.432 124 F N -0.527 119.420 119.950 -0.005 0.000 2.075 124 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 124 F C 2.460 178.246 175.800 -0.022 0.000 1.113 124 F CA 1.737 59.738 58.000 0.002 0.000 1.218 124 F CB -0.207 38.845 39.000 0.086 0.000 0.984 124 F HN 0.024 nan 8.300 nan 0.000 0.472 125 M N 0.226 119.874 119.600 0.080 0.000 2.159 125 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 125 M C 2.333 178.513 176.300 -0.200 0.000 1.063 125 M CA 1.854 57.086 55.300 -0.114 0.000 1.110 125 M CB -0.474 32.131 32.600 0.007 0.000 1.374 125 M HN 0.138 nan 8.290 nan 0.000 0.411 126 K N 0.197 120.510 120.400 -0.145 0.000 2.147 126 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 126 K C 1.448 177.931 176.600 -0.195 0.000 1.049 126 K CA 1.315 57.503 56.287 -0.165 0.000 0.936 126 K CB 0.075 32.455 32.500 -0.200 0.000 0.722 126 K HN 0.324 nan 8.250 nan 0.000 0.446 127 N N 0.257 118.813 118.700 -0.239 0.000 2.148 127 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 127 N C 1.811 177.159 175.510 -0.270 0.000 1.031 127 N CA 1.326 54.230 53.050 -0.244 0.000 0.848 127 N CB -0.528 37.805 38.487 -0.256 0.000 1.005 127 N HN 0.048 nan 8.380 nan 0.000 0.427 128 S N 1.328 116.776 115.700 -0.420 0.000 2.387 128 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 128 S C 1.935 176.445 174.600 -0.150 0.000 1.035 128 S CA 0.772 58.760 58.200 -0.353 0.000 1.014 128 S CB -0.293 62.585 63.200 -0.537 0.000 0.836 128 S HN 0.121 nan 8.310 nan 0.000 0.466 129 L N 1.516 122.650 121.223 -0.147 0.000 2.191 129 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 129 L C 2.415 179.256 176.870 -0.048 0.000 1.103 129 L CA 1.268 56.076 54.840 -0.052 0.000 0.769 129 L CB -0.912 41.098 42.059 -0.081 0.000 0.908 129 L HN 0.183 nan 8.230 nan 0.000 0.438 130 S N -0.680 114.967 115.700 -0.088 0.000 2.368 130 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 130 S C 1.982 176.538 174.600 -0.073 0.000 1.029 130 S CA 1.126 59.277 58.200 -0.083 0.000 0.988 130 S CB -0.225 62.915 63.200 -0.100 0.000 0.838 130 S HN 0.353 nan 8.310 nan 0.000 0.462 131 I N 1.191 121.723 120.570 -0.064 0.000 2.252 131 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 131 I C 1.950 178.082 176.117 0.024 0.000 1.102 131 I CA 1.120 62.389 61.300 -0.051 0.000 1.385 131 I CB -0.345 37.659 38.000 0.008 0.000 1.064 131 I HN 0.243 nan 8.210 nan 0.000 0.414 132 I N -0.194 120.446 120.570 0.116 0.000 2.315 132 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 132 I C 2.769 178.979 176.117 0.154 0.000 1.117 132 I CA 1.159 62.589 61.300 0.216 0.000 1.404 132 I CB -0.335 37.832 38.000 0.279 0.000 1.071 132 I HN 0.202 nan 8.210 nan 0.000 0.419 133 S N 0.348 116.089 115.700 0.069 0.000 2.359 133 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 133 S C 2.097 176.696 174.600 -0.001 0.000 1.035 133 S CA 2.358 60.577 58.200 0.031 0.000 1.018 133 S CB -0.341 62.848 63.200 -0.019 0.000 0.876 133 S HN 0.425 nan 8.310 nan 0.000 0.448 134 T N 1.461 115.968 114.554 -0.078 0.000 2.684 134 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 134 T C 1.651 176.266 174.700 -0.141 0.000 1.036 134 T CA 1.617 63.625 62.100 -0.153 0.000 1.148 134 T CB -0.605 68.097 68.868 -0.277 0.000 0.863 134 T HN 0.530 nan 8.240 nan 0.000 0.436 135 H N 0.470 119.560 119.070 0.033 0.000 2.423 135 H HA 0.125 4.681 4.556 -0.000 0.000 0.297 135 H C 2.363 177.713 175.328 0.038 0.000 1.075 135 H CA 0.677 56.746 56.048 0.035 0.000 1.342 135 H CB -0.529 29.259 29.762 0.043 0.000 1.395 135 H HN 0.250 nan 8.280 nan 0.000 0.530 136 L N 0.425 121.742 121.223 0.157 0.000 2.005 136 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 136 L C 2.351 179.264 176.870 0.072 0.000 1.072 136 L CA 0.912 55.824 54.840 0.120 0.000 0.744 136 L CB -0.330 41.817 42.059 0.146 0.000 0.895 136 L HN 0.184 nan 8.230 nan 0.000 0.433 137 L N -0.431 120.821 121.223 0.048 0.000 2.079 137 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 137 L C 2.603 179.486 176.870 0.022 0.000 1.081 137 L CA 1.236 56.090 54.840 0.024 0.000 0.752 137 L CB -0.473 41.588 42.059 0.004 0.000 0.896 137 L HN 0.390 nan 8.230 nan 0.000 0.433 138 Q N 0.300 120.119 119.800 0.031 0.000 2.170 138 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 138 Q C 2.091 178.111 176.000 0.033 0.000 0.976 138 Q CA 1.513 57.338 55.803 0.036 0.000 0.858 138 Q CB -0.247 28.527 28.738 0.059 0.000 0.907 138 Q HN 0.492 nan 8.270 nan 0.000 0.433 139 L N -0.595 120.651 121.223 0.038 0.000 2.005 139 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 139 L C 2.090 178.958 176.870 -0.003 0.000 1.072 139 L CA 1.237 56.085 54.840 0.013 0.000 0.744 139 L CB -0.242 41.825 42.059 0.013 0.000 0.895 139 L HN 0.324 nan 8.230 nan 0.000 0.433 140 I N 0.097 120.669 120.570 0.003 0.000 2.127 140 I HA -0.386 3.784 4.170 -0.000 0.000 0.241 140 I C 2.639 178.750 176.117 -0.011 0.000 1.075 140 I CA 1.661 62.956 61.300 -0.009 0.000 1.334 140 I CB -0.467 37.532 38.000 -0.001 0.000 1.040 140 I HN 0.298 nan 8.210 nan 0.000 0.405 141 K N 0.746 121.146 120.400 -0.000 0.000 2.074 141 K HA -0.219 4.100 4.320 -0.000 0.000 0.209 141 K C 2.051 178.653 176.600 0.003 0.000 1.048 141 K CA 2.231 58.519 56.287 0.002 0.000 0.926 141 K CB -0.178 32.327 32.500 0.007 0.000 0.713 141 K HN 0.263 nan 8.250 nan 0.000 0.444 142 T N 1.841 116.398 114.554 0.005 0.000 2.708 142 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 142 T C 1.843 176.544 174.700 0.000 0.000 1.037 142 T CA 1.444 63.549 62.100 0.008 0.000 1.146 142 T CB -0.154 68.717 68.868 0.006 0.000 0.865 142 T HN 0.167 nan 8.240 nan 0.000 0.435 143 L N 0.730 121.940 121.223 -0.021 0.000 2.046 143 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 143 L C 2.654 179.498 176.870 -0.043 0.000 1.077 143 L CA 0.979 55.792 54.840 -0.046 0.000 0.747 143 L CB -0.617 41.399 42.059 -0.073 0.000 0.896 143 L HN 0.153 nan 8.230 nan 0.000 0.432 144 V N -0.502 119.394 119.914 -0.031 0.000 2.427 144 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 144 V C 2.314 178.407 176.094 -0.001 0.000 1.051 144 V CA 1.636 63.922 62.300 -0.023 0.000 1.048 144 V CB -0.502 31.309 31.823 -0.019 0.000 0.666 144 V HN 0.455 nan 8.190 nan 0.000 0.456 145 E N 0.045 120.251 120.200 0.010 0.000 2.047 145 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 145 E C 2.458 179.085 176.600 0.046 0.000 0.987 145 E CA 1.108 57.524 56.400 0.027 0.000 0.799 145 E CB -0.198 29.520 29.700 0.029 0.000 0.752 145 E HN 0.425 nan 8.360 nan 0.000 0.449 146 R N 0.650 121.183 120.500 0.056 0.000 2.120 146 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 146 R C 2.218 178.586 176.300 0.113 0.000 1.123 146 R CA 1.097 57.260 56.100 0.105 0.000 0.975 146 R CB -0.129 30.256 30.300 0.142 0.000 0.866 146 R HN 0.119 nan 8.270 nan 0.000 0.446 147 A N 0.614 123.457 122.820 0.040 0.000 1.933 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 147 A C 2.282 179.901 177.584 0.057 0.000 1.175 147 A CA 1.636 53.683 52.037 0.017 0.000 0.628 147 A CB -0.588 18.385 19.000 -0.045 0.000 0.814 147 A HN 0.516 nan 8.150 nan 0.000 0.444 148 A N 0.014 122.863 122.820 0.048 0.000 1.855 148 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 148 A C 1.997 179.621 177.584 0.067 0.000 1.191 148 A CA 1.505 53.572 52.037 0.049 0.000 0.613 148 A CB -0.476 18.546 19.000 0.035 0.000 0.829 148 A HN 0.378 nan 8.150 nan 0.000 0.442 149 I N 0.320 120.936 120.570 0.076 0.000 2.286 149 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 149 I C 1.189 177.368 176.117 0.103 0.000 1.115 149 I CA 1.334 62.683 61.300 0.081 0.000 1.392 149 I CB -1.257 36.792 38.000 0.081 0.000 1.065 149 I HN 0.457 nan 8.210 nan 0.000 0.418 150 E N 0.288 120.580 120.200 0.153 0.000 2.423 150 E HA 0.132 4.481 4.350 -0.000 0.000 0.198 150 E C 1.736 178.463 176.600 0.212 0.000 1.038 150 E CA -0.199 56.321 56.400 0.200 0.000 1.011 150 E CB 0.241 30.142 29.700 0.334 0.000 1.118 150 E HN 0.372 nan 8.360 nan 0.000 0.451 151 I N 1.079 121.732 120.570 0.140 0.000 2.800 151 I HA -0.232 3.938 4.170 -0.000 0.000 0.266 151 I C 0.665 176.846 176.117 0.107 0.000 1.249 151 I CA 1.215 62.584 61.300 0.116 0.000 1.458 151 I CB 0.324 38.371 38.000 0.078 0.000 1.093 151 I HN 0.040 nan 8.210 nan 0.000 0.466 152 D N -0.072 120.386 120.400 0.096 0.000 2.360 152 D HA 0.121 4.761 4.640 -0.000 0.000 0.210 152 D C 0.511 176.849 176.300 0.065 0.000 1.047 152 D CA 0.232 54.276 54.000 0.073 0.000 0.854 152 D CB 0.339 41.170 40.800 0.052 0.000 0.936 152 D HN 0.058 nan 8.370 nan 0.000 0.514 153 V N 2.114 122.077 119.914 0.081 0.000 2.572 153 V HA 0.111 4.231 4.120 -0.000 0.000 0.291 153 V C 0.621 176.747 176.094 0.053 0.000 1.039 153 V CA 0.119 62.435 62.300 0.026 0.000 1.055 153 V CB 0.950 32.751 31.823 -0.037 0.000 0.969 153 V HN -0.035 nan 8.190 nan 0.000 0.482 154 I N 6.062 126.616 120.570 -0.026 0.000 2.509 154 I HA 0.681 4.851 4.170 -0.000 0.000 0.293 154 I C -0.343 175.673 176.117 -0.169 0.000 1.020 154 I CA -0.549 60.726 61.300 -0.042 0.000 1.088 154 I CB 1.832 39.822 38.000 -0.017 0.000 1.267 154 I HN 0.604 nan 8.210 nan 0.000 0.430 155 L N 3.999 125.107 121.223 -0.191 0.000 2.502 155 L HA 0.795 5.135 4.340 -0.000 0.000 0.253 155 L C -3.041 173.657 176.870 -0.288 0.000 1.070 155 L CA -2.222 52.405 54.840 -0.355 0.000 0.871 155 L CB 1.969 43.700 42.059 -0.546 0.000 1.487 155 L HN 0.144 nan 8.230 nan 0.000 0.408 156 P HA 0.267 nan 4.420 nan 0.000 0.275 156 P C -0.533 176.562 177.300 -0.341 0.000 1.227 156 P CA 0.081 62.961 63.100 -0.368 0.000 0.781 156 P CB 1.054 32.464 31.700 -0.483 0.000 0.906 157 G N 2.225 110.863 108.800 -0.270 0.000 2.338 157 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 157 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 157 G C -1.378 173.404 174.900 -0.198 0.000 1.140 157 G CA -0.146 44.893 45.100 -0.103 0.000 0.860 157 G HN 0.336 nan 8.290 nan 0.000 0.470 158 Y N 0.351 120.735 120.300 0.141 0.000 2.420 158 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 158 Y C 0.731 176.684 175.900 0.089 0.000 1.094 158 Y CA -0.391 57.798 58.100 0.149 0.000 1.126 158 Y CB 2.840 41.440 38.460 0.233 0.000 1.217 158 Y HN 0.409 nan 8.280 nan 0.000 0.462 159 T N 1.996 116.691 114.554 0.235 0.000 3.143 159 T HA 0.265 4.615 4.350 -0.000 0.000 0.312 159 T C -1.055 173.712 174.700 0.112 0.000 0.986 159 T CA -0.977 61.151 62.100 0.047 0.000 1.024 159 T CB 0.053 68.935 68.868 0.024 0.000 1.030 159 T HN 0.838 nan 8.240 nan 0.000 0.448 160 H N 2.357 121.515 119.070 0.148 0.000 2.936 160 H HA -0.133 4.423 4.556 -0.000 0.000 0.276 160 H C 0.877 176.300 175.328 0.157 0.000 1.216 160 H CA 0.454 56.576 56.048 0.123 0.000 1.132 160 H CB -1.704 28.118 29.762 0.101 0.000 1.303 160 H HN 0.666 nan 8.280 nan 0.000 0.370 161 L N -1.868 119.520 121.223 0.276 0.000 4.001 161 L HA -0.324 4.016 4.340 -0.000 0.000 0.413 161 L C -0.147 176.978 176.870 0.425 0.000 1.185 161 L CA 0.988 56.003 54.840 0.291 0.000 0.963 161 L CB -0.542 41.615 42.059 0.164 0.000 1.976 161 L HN 0.464 nan 8.230 nan 0.000 0.939 162 Q N 0.267 120.338 119.800 0.452 0.000 2.365 162 Q HA 0.396 4.736 4.340 -0.000 0.000 0.269 162 Q C -0.139 176.015 176.000 0.258 0.000 1.061 162 Q CA -0.673 55.334 55.803 0.340 0.000 0.816 162 Q CB 1.944 30.819 28.738 0.229 0.000 1.325 162 Q HN 0.132 nan 8.270 nan 0.000 0.446 163 K N 1.038 121.487 120.400 0.082 0.000 2.436 163 K HA 0.166 4.486 4.320 -0.000 0.000 0.282 163 K C 0.442 176.994 176.600 -0.079 0.000 1.044 163 K CA 0.192 56.365 56.287 -0.191 0.000 1.028 163 K CB 0.577 32.980 32.500 -0.161 0.000 0.919 163 K HN 0.670 nan 8.250 nan 0.000 0.474 164 A N 4.049 126.803 122.820 -0.111 0.000 1.963 164 A HA 0.006 4.326 4.320 -0.000 0.000 0.211 164 A C 0.115 177.693 177.584 -0.011 0.000 1.380 164 A CA 0.603 52.632 52.037 -0.014 0.000 0.690 164 A CB 0.252 19.260 19.000 0.013 0.000 1.060 164 A HN 0.796 nan 8.150 nan 0.000 0.498 165 Q N -0.964 118.804 119.800 -0.053 0.000 2.527 165 Q HA 0.450 4.790 4.340 -0.000 0.000 0.280 165 Q C -3.267 172.694 176.000 -0.065 0.000 0.977 165 Q CA -2.154 53.642 55.803 -0.013 0.000 0.837 165 Q CB 2.105 30.862 28.738 0.031 0.000 1.454 165 Q HN 0.151 nan 8.270 nan 0.000 0.387 166 P HA 0.204 nan 4.420 nan 0.000 0.271 166 P C -0.562 176.715 177.300 -0.037 0.000 1.216 166 P CA 0.133 63.191 63.100 -0.069 0.000 0.776 166 P CB 0.696 32.386 31.700 -0.016 0.000 0.881 167 I N -1.222 119.320 120.570 -0.047 0.000 3.191 167 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 167 I C -0.491 175.645 176.117 0.032 0.000 1.193 167 I CA -1.931 59.360 61.300 -0.014 0.000 0.968 167 I CB 2.397 40.393 38.000 -0.007 0.000 1.262 167 I HN 0.068 nan 8.210 nan 0.000 0.456 168 R N 1.927 122.468 120.500 0.068 0.000 2.349 168 R HA 0.148 4.488 4.340 -0.000 0.000 0.299 168 R C 0.592 177.008 176.300 0.194 0.000 1.027 168 R CA -0.524 55.645 56.100 0.115 0.000 0.958 168 R CB 1.268 31.630 30.300 0.103 0.000 1.047 168 R HN 0.878 nan 8.270 nan 0.000 0.468 169 W N 3.434 124.748 121.300 0.023 0.000 2.325 169 W HA -0.254 4.406 4.660 -0.000 0.000 0.299 169 W C 0.520 177.146 176.519 0.178 0.000 1.215 169 W CA 1.839 59.231 57.345 0.079 0.000 1.244 169 W CB -0.032 29.438 29.460 0.016 0.000 1.140 169 W HN 0.510 nan 8.180 nan 0.000 0.523 170 S N 0.747 116.508 115.700 0.102 0.000 2.399 170 S HA -0.302 4.167 4.470 -0.000 0.000 0.231 170 S C 1.560 176.122 174.600 -0.063 0.000 1.022 170 S CA 1.904 60.075 58.200 -0.049 0.000 0.983 170 S CB -0.527 62.695 63.200 0.037 0.000 0.803 170 S HN 0.342 nan 8.310 nan 0.000 0.480 171 Q N 0.789 120.593 119.800 0.007 0.000 2.124 171 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 171 Q C 1.705 177.674 176.000 -0.051 0.000 0.977 171 Q CA 1.399 57.191 55.803 -0.018 0.000 0.850 171 Q CB -0.518 28.227 28.738 0.011 0.000 0.901 171 Q HN 0.560 nan 8.270 nan 0.000 0.429 172 F N -0.146 119.720 119.950 -0.139 0.000 2.084 172 F HA -0.107 4.419 4.527 -0.000 0.000 0.296 172 F C 1.512 177.164 175.800 -0.246 0.000 1.111 172 F CA 1.392 59.298 58.000 -0.158 0.000 1.224 172 F CB -0.255 38.708 39.000 -0.062 0.000 0.991 172 F HN 0.104 nan 8.300 nan 0.000 0.471 173 L N -0.002 120.984 121.223 -0.396 0.000 2.083 173 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 173 L C 2.404 179.084 176.870 -0.317 0.000 1.083 173 L CA 1.127 55.705 54.840 -0.437 0.000 0.752 173 L CB -0.722 41.085 42.059 -0.421 0.000 0.899 173 L HN 0.255 nan 8.230 nan 0.000 0.433 174 L N -0.692 120.380 121.223 -0.252 0.000 2.217 174 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 174 L C 2.805 179.534 176.870 -0.235 0.000 1.107 174 L CA 1.066 55.791 54.840 -0.191 0.000 0.783 174 L CB -0.494 41.489 42.059 -0.128 0.000 0.919 174 L HN 0.357 nan 8.230 nan 0.000 0.442 175 S N -1.439 114.056 115.700 -0.341 0.000 2.402 175 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 175 S C 1.729 176.048 174.600 -0.467 0.000 1.021 175 S CA 1.107 59.068 58.200 -0.398 0.000 0.974 175 S CB -0.588 62.334 63.200 -0.464 0.000 0.800 175 S HN 0.512 nan 8.310 nan 0.000 0.484 176 H N 1.416 120.256 119.070 -0.383 0.000 2.403 176 H HA 0.351 4.907 4.556 -0.000 0.000 0.298 176 H C 2.523 177.698 175.328 -0.255 0.000 1.059 176 H CA 0.996 56.837 56.048 -0.346 0.000 1.363 176 H CB -0.255 29.270 29.762 -0.396 0.000 1.410 176 H HN 0.565 nan 8.280 nan 0.000 0.528 177 A N 0.731 123.480 122.820 -0.119 0.000 1.930 177 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 177 A C 2.485 180.011 177.584 -0.097 0.000 1.175 177 A CA 1.602 53.583 52.037 -0.093 0.000 0.627 177 A CB -0.873 18.073 19.000 -0.090 0.000 0.815 177 A HN 0.349 nan 8.150 nan 0.000 0.443 178 V N -2.494 117.342 119.914 -0.129 0.000 2.453 178 V HA 0.001 4.121 4.120 -0.000 0.000 0.247 178 V C 2.488 178.504 176.094 -0.129 0.000 1.048 178 V CA 1.684 63.916 62.300 -0.113 0.000 1.049 178 V CB -1.409 30.344 31.823 -0.116 0.000 0.672 178 V HN 0.466 nan 8.190 nan 0.000 0.457 179 A N 0.621 123.313 122.820 -0.213 0.000 1.873 179 A HA -0.042 4.277 4.320 -0.000 0.000 0.215 179 A C 2.117 179.582 177.584 -0.200 0.000 1.186 179 A CA 2.003 53.832 52.037 -0.346 0.000 0.616 179 A CB -0.735 17.858 19.000 -0.677 0.000 0.823 179 A HN 0.466 nan 8.150 nan 0.000 0.442 180 L N 0.131 121.289 121.223 -0.108 0.000 2.191 180 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 180 L C 2.557 179.458 176.870 0.051 0.000 1.103 180 L CA 2.227 57.084 54.840 0.029 0.000 0.769 180 L CB -1.436 40.631 42.059 0.013 0.000 0.908 180 L HN 0.383 nan 8.230 nan 0.000 0.438 181 T N -1.192 113.365 114.554 0.006 0.000 2.867 181 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 181 T C 2.025 176.748 174.700 0.040 0.000 1.057 181 T CA 0.948 63.058 62.100 0.017 0.000 1.136 181 T CB -0.057 68.805 68.868 -0.010 0.000 0.874 181 T HN 0.324 nan 8.240 nan 0.000 0.466 182 R N 0.937 121.463 120.500 0.044 0.000 2.115 182 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 182 R C 2.012 178.392 176.300 0.133 0.000 1.100 182 R CA 1.108 57.251 56.100 0.071 0.000 0.980 182 R CB -0.179 30.159 30.300 0.065 0.000 0.875 182 R HN 0.368 nan 8.270 nan 0.000 0.445 183 D N 0.164 120.679 120.400 0.191 0.000 2.117 183 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 183 D C 1.818 178.293 176.300 0.292 0.000 0.982 183 D CA 1.240 55.421 54.000 0.302 0.000 0.828 183 D CB -0.259 40.719 40.800 0.296 0.000 0.967 183 D HN 0.032 nan 8.370 nan 0.000 0.464 184 S N 0.178 115.985 115.700 0.177 0.000 2.399 184 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 184 S C 1.807 176.426 174.600 0.032 0.000 1.022 184 S CA 1.342 59.601 58.200 0.098 0.000 0.983 184 S CB -0.011 63.229 63.200 0.066 0.000 0.803 184 S HN 0.241 nan 8.310 nan 0.000 0.480 185 E N 0.179 120.405 120.200 0.044 0.000 2.072 185 E HA -0.070 4.279 4.350 -0.000 0.000 0.190 185 E C 2.413 179.015 176.600 0.003 0.000 0.982 185 E CA 0.610 57.021 56.400 0.018 0.000 0.803 185 E CB -0.043 29.673 29.700 0.027 0.000 0.755 185 E HN 0.453 nan 8.360 nan 0.000 0.453 186 R N 0.367 120.890 120.500 0.038 0.000 2.120 186 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 186 R C 2.589 178.807 176.300 -0.136 0.000 1.123 186 R CA 0.867 56.983 56.100 0.026 0.000 0.975 186 R CB -0.305 30.091 30.300 0.159 0.000 0.866 186 R HN 0.284 nan 8.270 nan 0.000 0.446 187 L N -0.013 121.029 121.223 -0.301 0.000 2.012 187 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 187 L C 2.234 178.938 176.870 -0.275 0.000 1.073 187 L CA 1.766 56.246 54.840 -0.600 0.000 0.748 187 L CB -0.588 41.142 42.059 -0.549 0.000 0.891 187 L HN 0.289 nan 8.230 nan 0.000 0.431 188 G N -1.070 107.642 108.800 -0.147 0.000 2.422 188 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 188 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 188 G C 1.307 176.171 174.900 -0.061 0.000 1.140 188 G CA 0.716 45.764 45.100 -0.087 0.000 0.775 188 G HN 0.487 nan 8.290 nan 0.000 0.545 189 E N -0.032 120.137 120.200 -0.051 0.000 2.047 189 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 189 E C 2.732 179.326 176.600 -0.010 0.000 0.987 189 E CA 0.982 57.371 56.400 -0.018 0.000 0.799 189 E CB -0.167 29.532 29.700 -0.001 0.000 0.752 189 E HN 0.272 nan 8.360 nan 0.000 0.449 190 V N 1.714 121.610 119.914 -0.031 0.000 2.295 190 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 190 V C 2.389 178.492 176.094 0.014 0.000 1.049 190 V CA 1.943 64.250 62.300 0.011 0.000 1.024 190 V CB -0.447 31.370 31.823 -0.010 0.000 0.648 190 V HN 0.209 nan 8.190 nan 0.000 0.447 191 K N 0.102 120.479 120.400 -0.040 0.000 2.152 191 K HA -0.283 4.037 4.320 -0.000 0.000 0.206 191 K C 2.187 178.779 176.600 -0.014 0.000 1.048 191 K CA 1.730 57.995 56.287 -0.037 0.000 0.933 191 K CB -0.085 32.372 32.500 -0.071 0.000 0.721 191 K HN 0.257 nan 8.250 nan 0.000 0.447 192 K N 0.930 121.325 120.400 -0.007 0.000 2.097 192 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 192 K C 1.804 178.421 176.600 0.028 0.000 1.049 192 K CA 1.425 57.716 56.287 0.006 0.000 0.933 192 K CB 0.063 32.565 32.500 0.004 0.000 0.717 192 K HN 0.101 nan 8.250 nan 0.000 0.442 193 R N -0.484 120.041 120.500 0.042 0.000 2.246 193 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 193 R C 1.910 178.245 176.300 0.058 0.000 0.984 193 R CA 0.539 56.674 56.100 0.058 0.000 1.015 193 R CB 0.046 30.394 30.300 0.079 0.000 0.930 193 R HN 0.225 nan 8.270 nan 0.000 0.475 194 I N 0.605 121.209 120.570 0.055 0.000 2.716 194 I HA -0.143 4.026 4.170 -0.000 0.000 0.259 194 I C 0.992 177.154 176.117 0.076 0.000 1.172 194 I CA 0.503 61.812 61.300 0.016 0.000 1.478 194 I CB -0.034 37.982 38.000 0.027 0.000 1.104 194 I HN 0.019 nan 8.210 nan 0.000 0.439 195 N N 1.486 120.245 118.700 0.099 0.000 2.906 195 N HA 0.048 4.788 4.740 -0.000 0.000 0.282 195 N C -0.929 174.781 175.510 0.333 0.000 1.293 195 N CA 0.214 53.389 53.050 0.209 0.000 1.059 195 N CB -0.150 38.373 38.487 0.061 0.000 1.388 195 N HN -0.078 nan 8.380 nan 0.000 0.533 196 V N 1.762 121.804 119.914 0.213 0.000 2.443 196 V HA 0.251 4.371 4.120 -0.000 0.000 0.293 196 V C 0.032 175.863 176.094 -0.438 0.000 1.021 196 V CA -1.170 61.111 62.300 -0.032 0.000 0.848 196 V CB 1.723 33.514 31.823 -0.053 0.000 0.998 196 V HN 0.103 nan 8.190 nan 0.000 0.424 197 L N 9.645 130.455 121.223 -0.688 0.000 2.562 197 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 197 L C -1.295 175.258 176.870 -0.527 0.000 1.167 197 L CA -0.122 54.103 54.840 -1.026 0.000 0.917 197 L CB 0.725 42.402 42.059 -0.636 0.000 1.187 197 L HN 0.425 nan 8.230 nan 0.000 0.482 198 P HA 0.010 nan 4.420 nan 0.000 0.252 198 P C 0.283 177.474 177.300 -0.182 0.000 1.211 198 P CA -0.212 62.735 63.100 -0.255 0.000 0.824 198 P CB 0.338 31.907 31.700 -0.218 0.000 1.077 199 L N 1.237 122.339 121.223 -0.203 0.000 2.525 199 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 199 L C 1.268 178.109 176.870 -0.049 0.000 1.218 199 L CA 2.021 56.797 54.840 -0.107 0.000 0.878 199 L CB -0.687 41.332 42.059 -0.068 0.000 1.127 199 L HN 0.400 nan 8.230 nan 0.000 0.492 200 G N 2.182 110.980 108.800 -0.005 0.000 2.134 200 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 200 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 200 G C 0.696 175.602 174.900 0.010 0.000 0.993 200 G CA 0.254 45.384 45.100 0.050 0.000 0.669 200 G HN 0.681 nan 8.290 nan 0.000 0.519 201 S N -0.220 115.468 115.700 -0.021 0.000 2.511 201 S HA 0.487 4.956 4.470 -0.000 0.000 0.214 201 S C 1.852 176.441 174.600 -0.019 0.000 0.997 201 S CA 1.184 59.372 58.200 -0.020 0.000 0.908 201 S CB 0.417 63.599 63.200 -0.030 0.000 0.803 201 S HN 2.236 nan 8.310 nan 0.000 0.504 202 G N 1.843 110.626 108.800 -0.029 0.000 2.569 202 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.259 202 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.259 202 G C 0.894 175.759 174.900 -0.059 0.000 1.263 202 G CA -0.055 45.023 45.100 -0.037 0.000 0.928 202 G HN 0.656 nan 8.290 nan 0.000 0.572 203 A N -1.098 121.690 122.820 -0.055 0.000 1.929 203 A HA 0.426 4.746 4.320 -0.000 0.000 0.216 203 A C 2.228 179.790 177.584 -0.036 0.000 1.176 203 A CA 3.425 55.419 52.037 -0.072 0.000 0.628 203 A CB -0.361 18.604 19.000 -0.058 0.000 0.816 203 A HN 2.197 nan 8.150 nan 0.000 0.444 204 L N -7.043 114.173 121.223 -0.011 0.000 2.899 204 L HA 0.395 4.735 4.340 -0.000 0.000 0.329 204 L C 1.627 178.503 176.870 0.009 0.000 1.061 204 L CA 0.580 55.427 54.840 0.011 0.000 1.569 204 L CB -0.431 41.645 42.059 0.028 0.000 2.617 204 L HN 0.007 nan 8.230 nan 0.000 0.549 205 A N 1.052 123.875 122.820 0.006 0.000 2.208 205 A HA 0.675 4.995 4.320 -0.000 0.000 0.209 205 A C 1.283 178.870 177.584 0.005 0.000 1.161 205 A CA 1.096 53.138 52.037 0.007 0.000 0.782 205 A CB -0.603 18.401 19.000 0.007 0.000 0.816 205 A HN 1.298 nan 8.150 nan 0.000 0.477 206 G N -0.644 108.158 108.800 0.003 0.000 2.362 206 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.517 206 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.517 206 G C -0.856 174.052 174.900 0.012 0.000 1.256 206 G CA -0.246 44.857 45.100 0.005 0.000 1.027 206 G HN 0.477 nan 8.290 nan 0.000 0.491 207 N N 1.426 120.140 118.700 0.023 0.000 2.425 207 N HA 0.453 5.193 4.740 -0.000 0.000 0.268 207 N C -0.886 174.644 175.510 0.034 0.000 0.991 207 N CA -1.312 51.765 53.050 0.044 0.000 0.931 207 N CB 2.022 40.553 38.487 0.074 0.000 1.130 207 N HN 0.356 nan 8.380 nan 0.000 0.493 208 P HA 0.050 nan 4.420 nan 0.000 0.241 208 P C 0.817 178.129 177.300 0.021 0.000 1.191 208 P CA 0.478 63.592 63.100 0.024 0.000 0.771 208 P CB 0.509 32.224 31.700 0.024 0.000 0.929 209 L N -0.497 120.741 121.223 0.025 0.000 2.628 209 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 209 L C 0.492 177.359 176.870 -0.005 0.000 1.137 209 L CA -0.009 54.836 54.840 0.008 0.000 0.909 209 L CB -0.852 41.210 42.059 0.004 0.000 1.137 209 L HN -0.039 nan 8.230 nan 0.000 0.470 210 D N 1.253 121.653 120.400 0.000 0.000 2.723 210 D HA -0.247 4.393 4.640 -0.000 0.000 0.236 210 D C 0.217 176.507 176.300 -0.017 0.000 1.138 210 D CA 0.488 54.484 54.000 -0.006 0.000 0.676 210 D CB -0.836 39.959 40.800 -0.008 0.000 1.069 210 D HN 0.284 nan 8.370 nan 0.000 0.430 211 I N 0.159 120.718 120.570 -0.018 0.000 2.938 211 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 211 I C 0.715 176.814 176.117 -0.030 0.000 1.182 211 I CA -0.034 61.240 61.300 -0.044 0.000 1.388 211 I CB 0.532 38.496 38.000 -0.059 0.000 1.390 211 I HN -0.024 nan 8.210 nan 0.000 0.600 212 D N 5.955 126.330 120.400 -0.042 0.000 2.422 212 D HA 0.121 4.761 4.640 -0.000 0.000 0.227 212 D C 1.021 177.313 176.300 -0.014 0.000 1.190 212 D CA 0.065 54.050 54.000 -0.025 0.000 0.905 212 D CB 0.546 41.330 40.800 -0.027 0.000 1.034 212 D HN 0.380 nan 8.370 nan 0.000 0.507 213 R N 2.103 122.599 120.500 -0.006 0.000 2.148 213 R HA -0.069 4.271 4.340 -0.000 0.000 0.223 213 R C 1.499 177.799 176.300 0.001 0.000 1.088 213 R CA 0.405 56.505 56.100 -0.001 0.000 0.985 213 R CB 0.293 30.587 30.300 -0.010 0.000 0.880 213 R HN 0.398 nan 8.270 nan 0.000 0.451 214 E N 1.230 121.430 120.200 0.001 0.000 2.077 214 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 214 E C 1.831 178.440 176.600 0.015 0.000 0.989 214 E CA 1.134 57.538 56.400 0.007 0.000 0.800 214 E CB -0.074 29.628 29.700 0.003 0.000 0.746 214 E HN 0.266 nan 8.360 nan 0.000 0.452 215 M N 0.076 119.681 119.600 0.009 0.000 2.117 215 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 215 M C 2.106 178.423 176.300 0.028 0.000 1.065 215 M CA 1.261 56.567 55.300 0.011 0.000 1.114 215 M CB -0.062 32.536 32.600 -0.004 0.000 1.361 215 M HN 0.056 nan 8.290 nan 0.000 0.408 216 L N -0.368 120.874 121.223 0.033 0.000 2.046 216 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 216 L C 2.820 179.746 176.870 0.093 0.000 1.077 216 L CA 1.433 56.310 54.840 0.062 0.000 0.747 216 L CB -0.857 41.238 42.059 0.061 0.000 0.896 216 L HN 0.403 nan 8.230 nan 0.000 0.432 217 R N -0.317 120.228 120.500 0.076 0.000 2.073 217 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 217 R C 2.554 178.937 176.300 0.138 0.000 1.134 217 R CA 1.882 58.060 56.100 0.129 0.000 0.952 217 R CB -0.270 30.076 30.300 0.076 0.000 0.850 217 R HN 0.205 nan 8.270 nan 0.000 0.433 218 S N 0.293 116.040 115.700 0.078 0.000 2.356 218 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 218 S C 1.704 176.334 174.600 0.050 0.000 1.032 218 S CA 1.268 59.499 58.200 0.052 0.000 1.005 218 S CB -0.125 63.094 63.200 0.031 0.000 0.867 218 S HN 0.359 nan 8.310 nan 0.000 0.449 219 E N 0.937 121.172 120.200 0.058 0.000 2.051 219 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 219 E C 1.977 178.612 176.600 0.057 0.000 0.991 219 E CA 0.992 57.422 56.400 0.051 0.000 0.799 219 E CB -0.410 29.324 29.700 0.057 0.000 0.748 219 E HN 0.535 nan 8.360 nan 0.000 0.449 220 L N 0.248 121.538 121.223 0.112 0.000 2.599 220 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 220 L C 0.126 176.965 176.870 -0.052 0.000 1.141 220 L CA 0.182 55.084 54.840 0.104 0.000 0.877 220 L CB -0.250 42.013 42.059 0.339 0.000 1.009 220 L HN 0.075 nan 8.230 nan 0.000 0.447 221 E N -0.740 119.456 120.200 -0.006 0.000 2.442 221 E HA -0.221 4.129 4.350 -0.000 0.000 0.256 221 E C -0.375 176.141 176.600 -0.141 0.000 1.095 221 E CA 0.103 56.458 56.400 -0.075 0.000 0.747 221 E CB -1.528 28.097 29.700 -0.125 0.000 1.310 221 E HN 0.226 nan 8.360 nan 0.000 0.396 222 F N -0.240 119.694 119.950 -0.027 0.000 2.379 222 F HA 0.415 4.942 4.527 -0.000 0.000 0.332 222 F C 1.566 177.349 175.800 -0.029 0.000 1.096 222 F CA 0.307 58.286 58.000 -0.034 0.000 1.105 222 F CB 0.956 39.933 39.000 -0.037 0.000 1.189 222 F HN 0.062 nan 8.300 nan 0.000 0.515 223 A N 1.453 124.377 122.820 0.174 0.000 1.968 223 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 223 A C 0.718 178.350 177.584 0.080 0.000 1.169 223 A CA 1.507 53.597 52.037 0.088 0.000 0.638 223 A CB -0.474 18.559 19.000 0.055 0.000 0.812 223 A HN 0.673 nan 8.150 nan 0.000 0.446 224 S N -2.482 113.274 115.700 0.093 0.000 2.752 224 S HA 0.738 5.208 4.470 -0.000 0.000 0.284 224 S C -0.832 173.766 174.600 -0.004 0.000 1.189 224 S CA -0.799 57.424 58.200 0.038 0.000 0.835 224 S CB 0.795 64.008 63.200 0.021 0.000 1.192 224 S HN 0.199 nan 8.310 nan 0.000 0.506 225 I N 2.001 122.552 120.570 -0.031 0.000 2.562 225 I HA 0.433 4.603 4.170 -0.000 0.000 0.301 225 I C 0.345 176.419 176.117 -0.071 0.000 1.003 225 I CA -0.798 60.458 61.300 -0.073 0.000 1.127 225 I CB 2.272 40.243 38.000 -0.048 0.000 1.304 225 I HN 0.864 nan 8.210 nan 0.000 0.446 226 S N 4.521 120.160 115.700 -0.101 0.000 2.549 226 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 226 S C 0.713 175.288 174.600 -0.042 0.000 1.314 226 S CA -0.507 57.649 58.200 -0.073 0.000 1.062 226 S CB 0.939 64.086 63.200 -0.089 0.000 0.865 226 S HN 0.502 nan 8.310 nan 0.000 0.498 227 L N 1.826 123.035 121.223 -0.024 0.000 2.109 227 L HA 0.219 4.559 4.340 -0.000 0.000 0.207 227 L C 1.262 178.127 176.870 -0.009 0.000 1.086 227 L CA 1.293 56.126 54.840 -0.013 0.000 0.760 227 L CB -0.545 41.512 42.059 -0.004 0.000 0.910 227 L HN 0.886 nan 8.230 nan 0.000 0.437 228 N N -1.629 117.067 118.700 -0.007 0.000 2.310 228 N HA 0.052 4.792 4.740 -0.000 0.000 0.292 228 N C 0.825 176.335 175.510 -0.000 0.000 1.049 228 N CA 0.630 53.680 53.050 -0.001 0.000 0.849 228 N CB 1.809 40.299 38.487 0.006 0.000 1.532 228 N HN 0.019 nan 8.380 nan 0.000 0.479 229 S N 3.911 119.611 115.700 -0.000 0.000 2.370 229 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 229 S C 1.920 176.527 174.600 0.013 0.000 1.033 229 S CA 1.047 59.248 58.200 0.001 0.000 1.011 229 S CB -0.235 62.966 63.200 0.001 0.000 0.852 229 S HN 0.679 nan 8.310 nan 0.000 0.457 230 M N 1.584 121.195 119.600 0.019 0.000 2.132 230 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 230 M C 2.288 178.611 176.300 0.038 0.000 1.065 230 M CA 2.056 57.374 55.300 0.030 0.000 1.122 230 M CB -0.602 32.014 32.600 0.026 0.000 1.365 230 M HN 0.408 nan 8.290 nan 0.000 0.411 231 D N 0.343 120.761 120.400 0.030 0.000 2.097 231 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 231 D C 1.901 178.231 176.300 0.049 0.000 0.984 231 D CA 1.702 55.724 54.000 0.037 0.000 0.826 231 D CB 0.072 40.889 40.800 0.029 0.000 0.973 231 D HN 0.260 nan 8.370 nan 0.000 0.460 232 A N 0.349 123.188 122.820 0.032 0.000 1.940 232 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 232 A C 2.196 179.814 177.584 0.056 0.000 1.176 232 A CA 1.221 53.273 52.037 0.025 0.000 0.631 232 A CB -0.642 18.346 19.000 -0.020 0.000 0.814 232 A HN 0.373 nan 8.150 nan 0.000 0.446 233 I N 0.386 120.994 120.570 0.063 0.000 2.406 233 I HA -0.108 4.062 4.170 -0.000 0.000 0.249 233 I C 2.412 178.629 176.117 0.167 0.000 1.122 233 I CA 1.962 63.325 61.300 0.104 0.000 1.431 233 I CB -1.137 36.916 38.000 0.090 0.000 1.087 233 I HN 0.499 nan 8.210 nan 0.000 0.424 234 S N 0.064 115.835 115.700 0.119 0.000 2.511 234 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 234 S C 0.600 175.234 174.600 0.057 0.000 0.997 234 S CA -0.514 57.736 58.200 0.083 0.000 0.908 234 S CB -0.337 62.891 63.200 0.046 0.000 0.803 234 S HN 0.505 nan 8.310 nan 0.000 0.504 235 E N 1.459 121.713 120.200 0.089 0.000 2.313 235 E HA 0.409 4.759 4.350 -0.000 0.000 0.276 235 E C 0.173 176.840 176.600 0.110 0.000 1.031 235 E CA -0.688 55.764 56.400 0.088 0.000 0.857 235 E CB 0.535 30.300 29.700 0.109 0.000 1.040 235 E HN -0.080 nan 8.360 nan 0.000 0.408 236 R N 2.761 123.245 120.500 -0.027 0.000 2.690 236 R HA 0.129 4.468 4.340 -0.000 0.000 0.419 236 R C -0.453 175.669 176.300 -0.296 0.000 1.090 236 R CA -0.215 55.715 56.100 -0.284 0.000 1.064 236 R CB 0.088 30.220 30.300 -0.279 0.000 1.391 236 R HN 0.647 nan 8.270 nan 0.000 0.586 237 D N 0.622 120.991 120.400 -0.050 0.000 2.123 237 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 237 D C 1.619 177.941 176.300 0.038 0.000 0.992 237 D CA 1.311 55.321 54.000 0.015 0.000 0.833 237 D CB -0.210 40.648 40.800 0.096 0.000 0.954 237 D HN 0.334 nan 8.370 nan 0.000 0.455 238 F N -0.086 119.903 119.950 0.065 0.000 2.250 238 F HA -0.121 4.407 4.527 0.000 0.000 0.301 238 F C 1.900 177.781 175.800 0.134 0.000 1.077 238 F CA 0.557 58.610 58.000 0.088 0.000 1.348 238 F CB -0.973 38.068 39.000 0.069 0.000 1.040 238 F HN -0.143 nan 8.300 nan 0.000 0.509 239 V N 0.292 119.904 119.914 -0.504 0.000 2.379 239 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 239 V C 2.538 178.626 176.094 -0.009 0.000 1.035 239 V CA 1.334 63.486 62.300 -0.248 0.000 1.035 239 V CB -0.489 31.055 31.823 -0.466 0.000 0.673 239 V HN 0.318 nan 8.190 nan 0.000 0.457 240 V N 0.086 119.956 119.914 -0.074 0.000 2.287 240 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 240 V C 2.458 178.583 176.094 0.051 0.000 1.053 240 V CA 2.207 64.496 62.300 -0.018 0.000 1.027 240 V CB -0.680 31.122 31.823 -0.034 0.000 0.646 240 V HN 0.594 nan 8.190 nan 0.000 0.447 241 E N -0.586 119.671 120.200 0.095 0.000 2.038 241 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 241 E C 2.081 178.817 176.600 0.227 0.000 1.000 241 E CA 1.837 58.325 56.400 0.146 0.000 0.803 241 E CB -0.294 29.504 29.700 0.164 0.000 0.750 241 E HN 0.604 nan 8.360 nan 0.000 0.448 242 F N 1.641 121.681 119.950 0.149 0.000 2.091 242 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 242 F C 1.948 177.901 175.800 0.255 0.000 1.103 242 F CA 1.414 59.562 58.000 0.247 0.000 1.228 242 F CB -0.291 38.831 39.000 0.203 0.000 0.984 242 F HN -0.072 nan 8.300 nan 0.000 0.477 243 L N -0.881 120.306 121.223 -0.060 0.000 2.141 243 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 243 L C 2.730 179.504 176.870 -0.161 0.000 1.094 243 L CA 1.348 56.061 54.840 -0.212 0.000 0.763 243 L CB -0.992 41.026 42.059 -0.068 0.000 0.908 243 L HN 0.238 nan 8.230 nan 0.000 0.437 244 S N 0.035 115.710 115.700 -0.042 0.000 2.368 244 S HA -0.192 4.277 4.470 -0.000 0.000 0.224 244 S C 1.959 176.533 174.600 -0.044 0.000 1.029 244 S CA 1.101 59.290 58.200 -0.017 0.000 0.988 244 S CB -0.275 62.946 63.200 0.036 0.000 0.838 244 S HN 0.457 nan 8.310 nan 0.000 0.462 245 F N 2.599 122.481 119.950 -0.114 0.000 2.102 245 F HA 0.061 4.588 4.527 0.000 0.000 0.298 245 F C 2.200 177.894 175.800 -0.177 0.000 1.105 245 F CA 1.387 59.321 58.000 -0.109 0.000 1.239 245 F CB -1.107 37.861 39.000 -0.054 0.000 0.991 245 F HN 0.221 nan 8.300 nan 0.000 0.474 246 A N -0.024 122.237 122.820 -0.932 0.000 1.933 246 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 246 A C 2.171 179.415 177.584 -0.567 0.000 1.175 246 A CA 2.206 53.657 52.037 -0.976 0.000 0.628 246 A CB -1.484 17.033 19.000 -0.805 0.000 0.814 246 A HN 0.510 nan 8.150 nan 0.000 0.444 247 T N 0.055 114.389 114.554 -0.367 0.000 2.737 247 T HA -0.044 4.305 4.350 -0.000 0.000 0.265 247 T C 1.840 176.374 174.700 -0.276 0.000 1.038 247 T CA 1.187 63.154 62.100 -0.221 0.000 1.144 247 T CB -0.309 68.520 68.868 -0.064 0.000 0.866 247 T HN 0.340 nan 8.240 nan 0.000 0.434 248 L N 0.673 121.709 121.223 -0.312 0.000 2.083 248 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 248 L C 2.391 178.911 176.870 -0.584 0.000 1.083 248 L CA 0.976 55.578 54.840 -0.398 0.000 0.752 248 L CB -0.335 41.547 42.059 -0.295 0.000 0.899 248 L HN 0.246 nan 8.230 nan 0.000 0.433 249 L N -0.478 120.443 121.223 -0.504 0.000 2.042 249 L HA -0.253 4.086 4.340 -0.000 0.000 0.210 249 L C 2.377 179.072 176.870 -0.291 0.000 1.076 249 L CA 1.904 56.508 54.840 -0.394 0.000 0.749 249 L CB -0.448 41.305 42.059 -0.509 0.000 0.893 249 L HN 0.206 nan 8.230 nan 0.000 0.432 250 M N -1.035 118.390 119.600 -0.293 0.000 2.319 250 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 250 M C 2.214 178.411 176.300 -0.170 0.000 1.068 250 M CA 1.020 56.204 55.300 -0.193 0.000 1.118 250 M CB -0.886 31.615 32.600 -0.166 0.000 1.395 250 M HN 0.253 nan 8.290 nan 0.000 0.435 251 I N -0.329 120.098 120.570 -0.238 0.000 2.226 251 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 251 I C 2.266 178.331 176.117 -0.087 0.000 1.100 251 I CA 1.644 62.829 61.300 -0.191 0.000 1.374 251 I CB -1.463 36.391 38.000 -0.243 0.000 1.057 251 I HN 0.406 nan 8.210 nan 0.000 0.413 252 H N 0.254 119.273 119.070 -0.084 0.000 2.321 252 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 252 H C 2.384 177.666 175.328 -0.077 0.000 1.087 252 H CA 0.904 56.918 56.048 -0.056 0.000 1.319 252 H CB -0.022 29.712 29.762 -0.047 0.000 1.379 252 H HN 0.206 nan 8.280 nan 0.000 0.501 253 L N 0.539 121.770 121.223 0.013 0.000 2.131 253 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 253 L C 2.743 179.562 176.870 -0.085 0.000 1.092 253 L CA 1.243 56.043 54.840 -0.066 0.000 0.759 253 L CB -0.459 41.554 42.059 -0.076 0.000 0.903 253 L HN 0.384 nan 8.230 nan 0.000 0.435 254 S N -0.270 115.389 115.700 -0.068 0.000 2.423 254 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 254 S C 2.018 176.580 174.600 -0.062 0.000 1.014 254 S CA 1.129 59.287 58.200 -0.070 0.000 0.965 254 S CB -0.187 62.969 63.200 -0.072 0.000 0.785 254 S HN 0.402 nan 8.310 nan 0.000 0.495 255 K N 0.476 120.857 120.400 -0.033 0.000 2.076 255 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 255 K C 2.356 178.938 176.600 -0.031 0.000 1.051 255 K CA 1.069 57.357 56.287 0.002 0.000 0.949 255 K CB -0.277 32.267 32.500 0.074 0.000 0.726 255 K HN 0.483 nan 8.250 nan 0.000 0.443 256 M N 0.435 119.938 119.600 -0.162 0.000 2.099 256 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 256 M C 2.074 178.229 176.300 -0.242 0.000 1.067 256 M CA 1.721 56.750 55.300 -0.452 0.000 1.124 256 M CB -0.119 32.087 32.600 -0.658 0.000 1.353 256 M HN 0.262 nan 8.290 nan 0.000 0.410 257 A N -0.076 122.643 122.820 -0.168 0.000 1.902 257 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 257 A C 1.816 179.326 177.584 -0.123 0.000 1.181 257 A CA 2.179 54.141 52.037 -0.124 0.000 0.623 257 A CB -0.885 18.058 19.000 -0.095 0.000 0.818 257 A HN 0.633 nan 8.150 nan 0.000 0.443 258 E N 0.583 120.714 120.200 -0.116 0.000 2.085 258 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 258 E C 1.423 177.903 176.600 -0.199 0.000 0.994 258 E CA 1.848 58.173 56.400 -0.126 0.000 0.801 258 E CB -0.222 29.424 29.700 -0.091 0.000 0.743 258 E HN 0.587 nan 8.360 nan 0.000 0.453 259 D N 0.017 120.289 120.400 -0.213 0.000 2.084 259 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 259 D C 2.140 178.083 176.300 -0.595 0.000 0.985 259 D CA 1.222 54.957 54.000 -0.441 0.000 0.826 259 D CB -0.326 40.397 40.800 -0.127 0.000 0.978 259 D HN 0.273 nan 8.370 nan 0.000 0.456 260 L N 0.661 121.728 121.223 -0.260 0.000 2.079 260 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 260 L C 2.617 179.429 176.870 -0.098 0.000 1.081 260 L CA 0.698 55.474 54.840 -0.107 0.000 0.752 260 L CB -0.395 41.659 42.059 -0.009 0.000 0.896 260 L HN 0.018 nan 8.230 nan 0.000 0.433 261 I N -0.061 120.428 120.570 -0.136 0.000 2.252 261 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 261 I C 2.455 178.473 176.117 -0.166 0.000 1.102 261 I CA 1.453 62.685 61.300 -0.113 0.000 1.385 261 I CB -0.121 37.818 38.000 -0.103 0.000 1.064 261 I HN 0.176 nan 8.210 nan 0.000 0.414 262 I N -0.356 120.047 120.570 -0.278 0.000 2.252 262 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 262 I C 2.323 178.124 176.117 -0.525 0.000 1.102 262 I CA 1.280 62.306 61.300 -0.458 0.000 1.385 262 I CB -0.432 37.222 38.000 -0.576 0.000 1.064 262 I HN 0.177 nan 8.210 nan 0.000 0.414 263 Y N 0.985 120.980 120.300 -0.508 0.000 2.421 263 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 263 Y C 2.790 178.598 175.900 -0.153 0.000 1.136 263 Y CA 0.738 58.645 58.100 -0.321 0.000 1.255 263 Y CB -1.110 37.357 38.460 0.012 0.000 0.991 263 Y HN 0.276 nan 8.280 nan 0.000 0.552 264 S N -1.342 114.378 115.700 0.033 0.000 2.575 264 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 264 S C 0.872 175.474 174.600 0.003 0.000 0.966 264 S CA -0.096 58.125 58.200 0.035 0.000 0.911 264 S CB -1.093 62.131 63.200 0.040 0.000 0.780 264 S HN 0.354 nan 8.310 nan 0.000 0.514 265 T N 0.760 115.297 114.554 -0.028 0.000 2.856 265 T HA 0.263 4.612 4.350 -0.000 0.000 0.306 265 T C 1.364 176.080 174.700 0.026 0.000 1.062 265 T CA 0.051 62.151 62.100 0.000 0.000 1.083 265 T CB 1.071 69.946 68.868 0.012 0.000 0.984 265 T HN 0.309 nan 8.240 nan 0.000 0.542 266 S N 0.344 116.057 115.700 0.021 0.000 2.481 266 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 266 S C 1.507 176.110 174.600 0.005 0.000 0.996 266 S CA 0.543 58.749 58.200 0.011 0.000 0.942 266 S CB -0.495 62.709 63.200 0.007 0.000 0.768 266 S HN 0.787 nan 8.310 nan 0.000 0.520 267 E N 0.917 121.137 120.200 0.033 0.000 2.072 267 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 267 E C 1.369 177.923 176.600 -0.076 0.000 0.985 267 E CA 1.166 57.571 56.400 0.009 0.000 0.801 267 E CB -0.352 29.393 29.700 0.076 0.000 0.750 267 E HN 0.606 nan 8.360 nan 0.000 0.452 268 F N -0.638 119.145 119.950 -0.280 0.000 2.147 268 F HA 0.207 4.734 4.527 -0.000 0.000 0.291 268 F C 1.877 177.349 175.800 -0.547 0.000 1.093 268 F CA 1.164 58.810 58.000 -0.590 0.000 1.263 268 F CB -0.442 38.090 39.000 -0.780 0.000 1.036 268 F HN 0.153 nan 8.300 nan 0.000 0.481 269 G N -0.301 108.441 108.800 -0.097 0.000 2.225 269 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 269 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 269 G C 0.789 175.757 174.900 0.113 0.000 1.024 269 G CA 0.492 45.588 45.100 -0.008 0.000 0.784 269 G HN 0.238 nan 8.290 nan 0.000 0.507 270 F N -0.671 119.286 119.950 0.011 0.000 2.367 270 F HA 0.386 4.913 4.527 0.000 0.000 0.298 270 F C 1.531 177.257 175.800 -0.122 0.000 1.094 270 F CA 0.898 58.839 58.000 -0.097 0.000 1.409 270 F CB -0.324 38.574 39.000 -0.170 0.000 1.064 270 F HN 0.491 nan 8.300 nan 0.000 0.528 271 L N -4.048 117.261 121.223 0.144 0.000 2.720 271 L HA 0.784 5.124 4.340 -0.000 0.000 0.261 271 L C -0.884 176.029 176.870 0.072 0.000 1.046 271 L CA -0.762 54.118 54.840 0.067 0.000 0.886 271 L CB 1.935 44.039 42.059 0.076 0.000 1.493 271 L HN -0.358 nan 8.230 nan 0.000 0.407 272 T N -0.631 113.959 114.554 0.061 0.000 2.952 272 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 272 T C -1.186 173.560 174.700 0.076 0.000 1.064 272 T CA -0.491 61.645 62.100 0.061 0.000 1.008 272 T CB 1.579 70.474 68.868 0.045 0.000 1.078 272 T HN 0.761 nan 8.240 nan 0.000 0.459 273 D N 1.190 121.640 120.400 0.085 0.000 2.358 273 D HA 0.411 5.051 4.640 -0.000 0.000 0.244 273 D C 0.491 176.871 176.300 0.133 0.000 1.163 273 D CA 0.042 54.111 54.000 0.115 0.000 0.945 273 D CB 0.644 41.520 40.800 0.126 0.000 1.152 273 D HN 0.383 nan 8.370 nan 0.000 0.451 274 S N -0.198 115.626 115.700 0.207 0.000 2.614 274 S HA 0.003 4.473 4.470 -0.000 0.000 0.265 274 S C 0.694 175.374 174.600 0.133 0.000 1.303 274 S CA -0.582 57.736 58.200 0.198 0.000 1.000 274 S CB 0.603 64.000 63.200 0.328 0.000 0.935 274 S HN 0.322 nan 8.310 nan 0.000 0.551 275 D N 2.103 122.537 120.400 0.057 0.000 2.178 275 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 275 D C 1.932 178.189 176.300 -0.073 0.000 0.974 275 D CA 1.396 55.397 54.000 0.002 0.000 0.841 275 D CB -0.433 40.361 40.800 -0.009 0.000 0.953 275 D HN 0.612 nan 8.370 nan 0.000 0.478 276 A N -0.003 122.714 122.820 -0.171 0.000 2.067 276 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 276 A C 1.179 178.344 177.584 -0.699 0.000 1.158 276 A CA 0.707 52.467 52.037 -0.461 0.000 0.661 276 A CB -0.425 18.185 19.000 -0.650 0.000 0.801 276 A HN 0.133 nan 8.150 nan 0.000 0.452 277 F N 0.048 120.005 119.950 0.012 0.000 2.708 277 F HA 0.277 4.804 4.527 -0.000 0.000 0.300 277 F C 0.776 176.580 175.800 0.007 0.000 1.118 277 F CA 0.237 58.242 58.000 0.009 0.000 1.307 277 F CB 0.224 39.232 39.000 0.013 0.000 0.986 277 F HN 0.163 nan 8.300 nan 0.000 0.522 278 S N -1.408 114.342 115.700 0.083 0.000 2.625 278 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 278 S C -0.558 174.055 174.600 0.021 0.000 1.161 278 S CA -0.800 57.437 58.200 0.063 0.000 0.820 278 S CB 1.972 65.215 63.200 0.073 0.000 1.137 278 S HN 0.009 nan 8.310 nan 0.000 0.470 279 T N -0.960 113.605 114.554 0.018 0.000 2.824 279 T HA 0.828 5.178 4.350 -0.000 0.000 0.282 279 T C 0.337 175.042 174.700 0.008 0.000 0.993 279 T CA -0.401 61.703 62.100 0.006 0.000 0.967 279 T CB 1.165 70.035 68.868 0.004 0.000 0.960 279 T HN 1.150 nan 8.240 nan 0.000 0.441 280 G N 0.542 109.344 108.800 0.004 0.000 2.938 280 G HA2 0.695 4.655 3.960 -0.000 0.000 0.258 280 G HA3 0.695 4.655 3.960 -0.000 0.000 0.258 280 G C -1.106 173.796 174.900 0.003 0.000 1.356 280 G CA -0.938 44.165 45.100 0.005 0.000 1.052 280 G HN 0.892 nan 8.290 nan 0.000 0.550 281 S N -1.977 113.725 115.700 0.003 0.000 2.541 281 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 281 S C 1.220 175.820 174.600 0.001 0.000 1.112 281 S CA 0.226 58.427 58.200 0.001 0.000 0.925 281 S CB 1.679 64.881 63.200 0.002 0.000 1.067 281 S HN 1.023 nan 8.310 nan 0.000 0.479 282 S N 3.977 119.677 115.700 0.000 0.000 2.428 282 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 282 S C 1.535 176.136 174.600 0.001 0.000 1.014 282 S CA 0.572 58.772 58.200 0.000 0.000 0.957 282 S CB -0.524 62.676 63.200 -0.001 0.000 0.784 282 S HN 0.694 nan 8.310 nan 0.000 0.499 283 L N -0.459 120.764 121.223 0.001 0.000 2.446 283 L HA 0.371 4.711 4.340 -0.000 0.000 0.219 283 L C 0.792 177.663 176.870 0.001 0.000 1.116 283 L CA 0.538 55.379 54.840 0.001 0.000 0.844 283 L CB -0.283 41.776 42.059 0.001 0.000 0.970 283 L HN 0.298 nan 8.230 nan 0.000 0.457 284 M N 1.022 120.623 119.600 0.002 0.000 1.956 284 M HA 0.229 4.709 4.480 -0.000 0.000 0.256 284 M C -1.869 174.434 176.300 0.003 0.000 0.869 284 M CA -1.252 54.050 55.300 0.002 0.000 0.886 284 M CB 2.198 34.800 32.600 0.003 0.000 1.739 284 M HN -0.270 nan 8.290 nan 0.000 0.381 285 P HA -0.172 nan 4.420 nan 0.000 0.222 285 P C 0.428 177.732 177.300 0.007 0.000 1.147 285 P CA 1.402 64.505 63.100 0.005 0.000 0.790 285 P CB 0.177 31.880 31.700 0.004 0.000 0.780 286 Q N -0.443 119.361 119.800 0.007 0.000 2.319 286 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 286 Q C 0.895 176.901 176.000 0.009 0.000 0.896 286 Q CA 0.212 56.020 55.803 0.008 0.000 0.942 286 Q CB -0.456 28.286 28.738 0.007 0.000 1.083 286 Q HN 0.149 nan 8.270 nan 0.000 0.510 287 K N 1.952 122.356 120.400 0.008 0.000 2.231 287 K HA 0.182 4.502 4.320 -0.000 0.000 0.275 287 K C -0.818 175.789 176.600 0.011 0.000 1.105 287 K CA -0.126 56.166 56.287 0.008 0.000 0.931 287 K CB 0.225 32.729 32.500 0.006 0.000 1.296 287 K HN -0.048 nan 8.250 nan 0.000 0.446 288 K N 3.831 124.240 120.400 0.015 0.000 2.347 288 K HA 0.206 4.526 4.320 -0.000 0.000 0.262 288 K C -0.838 175.774 176.600 0.020 0.000 1.052 288 K CA -0.730 55.569 56.287 0.020 0.000 0.946 288 K CB 0.789 33.306 32.500 0.029 0.000 1.220 288 K HN 0.520 nan 8.250 nan 0.000 0.450 289 N N 4.531 123.242 118.700 0.018 0.000 2.442 289 N HA 0.071 4.811 4.740 -0.000 0.000 0.265 289 N C -2.197 173.328 175.510 0.025 0.000 1.138 289 N CA -1.375 51.684 53.050 0.015 0.000 0.956 289 N CB 0.842 39.335 38.487 0.011 0.000 1.067 289 N HN 0.290 nan 8.380 nan 0.000 0.474 290 P HA 0.110 nan 4.420 nan 0.000 0.225 290 P C -0.256 177.063 177.300 0.032 0.000 1.768 290 P CA -0.189 62.930 63.100 0.031 0.000 0.943 290 P CB 0.211 31.918 31.700 0.011 0.000 1.936 291 D N 0.902 121.326 120.400 0.040 0.000 2.133 291 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 291 D C 2.180 178.509 176.300 0.049 0.000 0.997 291 D CA 2.051 56.073 54.000 0.036 0.000 0.840 291 D CB -0.464 40.356 40.800 0.034 0.000 0.947 291 D HN 0.317 nan 8.370 nan 0.000 0.452 292 S N 0.229 115.983 115.700 0.090 0.000 2.359 292 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 292 S C 2.221 176.845 174.600 0.039 0.000 1.035 292 S CA 0.822 59.088 58.200 0.110 0.000 1.018 292 S CB -0.806 62.529 63.200 0.226 0.000 0.876 292 S HN 0.274 nan 8.310 nan 0.000 0.448 293 L N 1.359 122.591 121.223 0.016 0.000 2.093 293 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 293 L C 2.913 179.768 176.870 -0.025 0.000 1.085 293 L CA 1.488 56.315 54.840 -0.022 0.000 0.755 293 L CB -0.637 41.403 42.059 -0.032 0.000 0.904 293 L HN 0.401 nan 8.230 nan 0.000 0.435 294 E N 0.204 120.396 120.200 -0.012 0.000 2.150 294 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 294 E C 2.355 178.948 176.600 -0.012 0.000 0.985 294 E CA 0.859 57.249 56.400 -0.016 0.000 0.814 294 E CB -0.052 29.642 29.700 -0.010 0.000 0.752 294 E HN 0.478 nan 8.360 nan 0.000 0.466 295 L N 0.720 121.942 121.223 -0.002 0.000 2.027 295 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 295 L C 2.508 179.372 176.870 -0.011 0.000 1.074 295 L CA 0.947 55.787 54.840 0.000 0.000 0.745 295 L CB -0.375 41.693 42.059 0.015 0.000 0.898 295 L HN 0.146 nan 8.230 nan 0.000 0.433 296 I N -0.325 120.235 120.570 -0.017 0.000 2.163 296 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 296 I C 2.884 178.975 176.117 -0.043 0.000 1.085 296 I CA 1.330 62.609 61.300 -0.034 0.000 1.347 296 I CB -0.329 37.641 38.000 -0.049 0.000 1.044 296 I HN 0.262 nan 8.210 nan 0.000 0.408 297 R N 1.061 121.534 120.500 -0.043 0.000 2.083 297 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 297 R C 2.495 178.771 176.300 -0.039 0.000 1.137 297 R CA 2.140 58.211 56.100 -0.048 0.000 0.951 297 R CB -0.220 30.051 30.300 -0.048 0.000 0.851 297 R HN 0.466 nan 8.270 nan 0.000 0.434 298 S N 0.202 115.886 115.700 -0.027 0.000 2.447 298 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 298 S C 1.464 176.055 174.600 -0.015 0.000 1.006 298 S CA 0.647 58.836 58.200 -0.018 0.000 0.957 298 S CB 0.015 63.208 63.200 -0.011 0.000 0.773 298 S HN 0.205 nan 8.310 nan 0.000 0.507 299 K N 1.725 122.113 120.400 -0.021 0.000 2.504 299 K HA 0.295 4.615 4.320 -0.000 0.000 0.195 299 K C 2.076 178.659 176.600 -0.028 0.000 1.036 299 K CA 0.850 57.124 56.287 -0.021 0.000 0.984 299 K CB -0.916 31.569 32.500 -0.026 0.000 0.788 299 K HN 0.535 nan 8.250 nan 0.000 0.488 300 A N 0.932 123.732 122.820 -0.034 0.000 1.872 300 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 300 A C 2.458 180.053 177.584 0.019 0.000 1.187 300 A CA 1.820 53.833 52.037 -0.040 0.000 0.614 300 A CB -0.972 17.988 19.000 -0.067 0.000 0.826 300 A HN 0.333 nan 8.150 nan 0.000 0.442 301 G N -0.651 108.168 108.800 0.030 0.000 2.418 301 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 301 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 301 G C 1.747 176.702 174.900 0.092 0.000 1.158 301 G CA 1.016 46.175 45.100 0.098 0.000 0.771 301 G HN 0.536 nan 8.290 nan 0.000 0.545 302 R N -0.062 120.458 120.500 0.033 0.000 2.091 302 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 302 R C 2.565 178.862 176.300 -0.005 0.000 1.136 302 R CA 1.696 57.801 56.100 0.007 0.000 0.959 302 R CB -0.378 29.922 30.300 -0.001 0.000 0.856 302 R HN 0.278 nan 8.270 nan 0.000 0.437 303 V N 0.768 120.681 119.914 -0.002 0.000 2.453 303 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 303 V C 2.022 178.110 176.094 -0.009 0.000 1.048 303 V CA 1.600 63.882 62.300 -0.031 0.000 1.049 303 V CB -0.703 31.075 31.823 -0.076 0.000 0.672 303 V HN 0.322 nan 8.190 nan 0.000 0.457 304 F N 2.481 122.371 119.950 -0.101 0.000 2.126 304 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 304 F C 2.176 177.931 175.800 -0.074 0.000 1.096 304 F CA 1.571 59.514 58.000 -0.093 0.000 1.255 304 F CB -1.043 37.907 39.000 -0.084 0.000 0.997 304 F HN 0.145 nan 8.300 nan 0.000 0.479 305 G N 0.719 109.356 108.800 -0.272 0.000 2.469 305 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 305 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 305 G C 1.823 176.544 174.900 -0.298 0.000 1.136 305 G CA 0.682 45.574 45.100 -0.347 0.000 0.759 305 G HN 0.224 nan 8.290 nan 0.000 0.562 306 R N -0.337 120.044 120.500 -0.198 0.000 2.092 306 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 306 R C 2.436 178.628 176.300 -0.180 0.000 1.119 306 R CA 0.652 56.660 56.100 -0.154 0.000 0.970 306 R CB -1.188 29.059 30.300 -0.089 0.000 0.864 306 R HN 0.454 nan 8.270 nan 0.000 0.440 307 L N 0.950 122.045 121.223 -0.213 0.000 1.994 307 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 307 L C 2.196 178.923 176.870 -0.238 0.000 1.071 307 L CA 2.218 56.947 54.840 -0.185 0.000 0.745 307 L CB -0.956 41.030 42.059 -0.123 0.000 0.892 307 L HN 0.152 nan 8.230 nan 0.000 0.431 308 A N -0.890 121.674 122.820 -0.426 0.000 1.940 308 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 308 A C 2.483 179.922 177.584 -0.242 0.000 1.176 308 A CA 2.201 54.004 52.037 -0.389 0.000 0.631 308 A CB -1.129 17.485 19.000 -0.643 0.000 0.814 308 A HN 0.710 nan 8.150 nan 0.000 0.446 309 S N -0.204 115.360 115.700 -0.227 0.000 2.371 309 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 309 S C 1.806 176.325 174.600 -0.135 0.000 1.029 309 S CA 1.283 59.386 58.200 -0.162 0.000 0.978 309 S CB -0.461 62.649 63.200 -0.150 0.000 0.833 309 S HN 0.334 nan 8.310 nan 0.000 0.466 310 I N 1.913 122.401 120.570 -0.137 0.000 2.353 310 I HA 0.000 4.170 4.170 -0.000 0.000 0.248 310 I C 2.461 178.514 176.117 -0.108 0.000 1.119 310 I CA 0.807 62.034 61.300 -0.121 0.000 1.417 310 I CB -1.309 36.619 38.000 -0.120 0.000 1.078 310 I HN 0.330 nan 8.210 nan 0.000 0.421 311 L N -0.224 120.935 121.223 -0.106 0.000 2.046 311 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 311 L C 2.670 179.494 176.870 -0.077 0.000 1.077 311 L CA 1.430 56.220 54.840 -0.083 0.000 0.747 311 L CB -0.371 41.643 42.059 -0.074 0.000 0.896 311 L HN 0.242 nan 8.230 nan 0.000 0.432 312 M N -0.851 118.697 119.600 -0.087 0.000 2.200 312 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 312 M C 2.100 178.356 176.300 -0.074 0.000 1.066 312 M CA 1.324 56.579 55.300 -0.075 0.000 1.127 312 M CB 0.118 32.671 32.600 -0.079 0.000 1.379 312 M HN -0.010 nan 8.290 nan 0.000 0.420 313 V N 0.881 120.744 119.914 -0.085 0.000 2.407 313 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 313 V C 2.177 178.221 176.094 -0.084 0.000 1.055 313 V CA 1.620 63.868 62.300 -0.086 0.000 1.049 313 V CB -0.608 31.155 31.823 -0.099 0.000 0.662 313 V HN 0.537 nan 8.190 nan 0.000 0.455 314 L N -0.786 120.387 121.223 -0.082 0.000 2.270 314 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 314 L C 1.473 178.308 176.870 -0.059 0.000 1.104 314 L CA 0.337 55.132 54.840 -0.075 0.000 0.804 314 L CB -0.307 41.708 42.059 -0.073 0.000 0.937 314 L HN 0.141 nan 8.230 nan 0.000 0.450 315 K N 1.768 122.136 120.400 -0.054 0.000 2.430 315 K HA -0.011 4.308 4.320 -0.000 0.000 0.280 315 K C 0.872 177.448 176.600 -0.040 0.000 1.063 315 K CA 1.038 57.300 56.287 -0.042 0.000 1.071 315 K CB 0.168 32.645 32.500 -0.039 0.000 0.899 315 K HN 0.322 nan 8.250 nan 0.000 0.473 316 G N 3.768 112.548 108.800 -0.033 0.000 2.148 316 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 316 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 316 G C 0.146 175.025 174.900 -0.035 0.000 0.981 316 G CA 0.166 45.248 45.100 -0.030 0.000 0.670 316 G HN 0.566 nan 8.290 nan 0.000 0.528 317 L N 2.423 123.620 121.223 -0.043 0.000 2.360 317 L HA 0.342 4.682 4.340 -0.000 0.000 0.276 317 L C -0.481 176.364 176.870 -0.042 0.000 1.121 317 L CA -1.577 53.232 54.840 -0.052 0.000 0.845 317 L CB 0.608 42.624 42.059 -0.073 0.000 1.143 317 L HN 0.129 nan 8.230 nan 0.000 0.452 318 P HA 0.157 nan 4.420 nan 0.000 0.274 318 P C -0.585 176.701 177.300 -0.023 0.000 1.256 318 P CA -0.533 62.553 63.100 -0.024 0.000 0.795 318 P CB 0.843 32.532 31.700 -0.019 0.000 1.038 319 S N -0.276 115.418 115.700 -0.009 0.000 2.592 319 S HA 0.252 4.722 4.470 -0.000 0.000 0.271 319 S C 1.049 175.655 174.600 0.010 0.000 1.326 319 S CA -0.237 57.965 58.200 0.002 0.000 1.024 319 S CB 0.788 63.994 63.200 0.009 0.000 0.921 319 S HN 0.540 nan 8.310 nan 0.000 0.527 320 T N 0.378 114.951 114.554 0.031 0.000 3.499 320 T HA 0.156 4.506 4.350 -0.000 0.000 0.227 320 T C -0.262 174.472 174.700 0.057 0.000 0.946 320 T CA 0.151 62.280 62.100 0.049 0.000 1.368 320 T CB -0.345 68.566 68.868 0.072 0.000 1.227 320 T HN 0.579 nan 8.240 nan 0.000 0.398 321 Y N 2.947 123.245 120.300 -0.004 0.000 2.299 321 Y HA 0.474 5.024 4.550 0.000 0.000 0.326 321 Y C -0.335 175.561 175.900 -0.008 0.000 1.164 321 Y CA -0.720 57.377 58.100 -0.005 0.000 1.234 321 Y CB 0.495 38.951 38.460 -0.006 0.000 1.219 321 Y HN 0.167 nan 8.280 nan 0.000 0.497 322 N N 4.244 122.420 118.700 -0.873 0.000 2.308 322 N HA 0.098 4.838 4.740 -0.000 0.000 0.283 322 N C -0.328 174.779 175.510 -0.671 0.000 1.105 322 N CA -0.746 51.999 53.050 -0.509 0.000 0.840 322 N CB 2.044 40.368 38.487 -0.270 0.000 1.633 322 N HN 0.496 nan 8.380 nan 0.000 0.476 323 K N 0.788 121.026 120.400 -0.270 0.000 2.442 323 K HA -0.048 4.272 4.320 -0.000 0.000 0.198 323 K C 0.316 176.838 176.600 -0.129 0.000 1.044 323 K CA 1.260 57.479 56.287 -0.114 0.000 0.948 323 K CB -0.029 32.476 32.500 0.007 0.000 0.762 323 K HN 0.447 nan 8.250 nan 0.000 0.472 324 D N -0.406 119.892 120.400 -0.170 0.000 2.178 324 D HA -0.132 4.507 4.640 -0.000 0.000 0.201 324 D C 1.128 177.345 176.300 -0.139 0.000 0.980 324 D CA 0.591 54.513 54.000 -0.130 0.000 0.842 324 D CB -0.022 40.702 40.800 -0.128 0.000 0.948 324 D HN 0.062 nan 8.370 nan 0.000 0.472 325 L N 0.982 122.082 121.223 -0.205 0.000 2.349 325 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 325 L C 2.094 178.915 176.870 -0.082 0.000 1.130 325 L CA 1.340 56.080 54.840 -0.166 0.000 0.791 325 L CB -1.120 40.795 42.059 -0.240 0.000 0.918 325 L HN 0.272 nan 8.230 nan 0.000 0.444 326 Q N -1.673 118.100 119.800 -0.045 0.000 2.488 326 Q HA -0.118 4.222 4.340 -0.000 0.000 0.211 326 Q C 1.202 177.181 176.000 -0.036 0.000 0.967 326 Q CA 0.699 56.504 55.803 0.003 0.000 0.926 326 Q CB -0.220 28.551 28.738 0.055 0.000 0.992 326 Q HN 0.344 nan 8.270 nan 0.000 0.506 327 E N 1.953 122.108 120.200 -0.076 0.000 2.478 327 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 327 E C 1.068 177.572 176.600 -0.160 0.000 1.046 327 E CA 1.041 57.372 56.400 -0.114 0.000 0.870 327 E CB 0.086 29.721 29.700 -0.108 0.000 0.818 327 E HN 0.707 nan 8.360 nan 0.000 0.527 328 D N 0.982 121.290 120.400 -0.153 0.000 2.117 328 D HA -0.178 4.461 4.640 -0.000 0.000 0.198 328 D C 1.587 177.723 176.300 -0.274 0.000 0.982 328 D CA 0.916 54.804 54.000 -0.186 0.000 0.828 328 D CB -0.340 40.358 40.800 -0.169 0.000 0.967 328 D HN 0.055 nan 8.370 nan 0.000 0.464 329 K N 0.612 120.805 120.400 -0.344 0.000 1.977 329 K HA -0.191 4.129 4.320 -0.000 0.000 0.218 329 K C 2.310 178.362 176.600 -0.914 0.000 1.051 329 K CA 1.900 57.760 56.287 -0.711 0.000 0.953 329 K CB -0.246 31.953 32.500 -0.502 0.000 0.727 329 K HN 0.234 nan 8.250 nan 0.000 0.445 330 E N 0.225 120.006 120.200 -0.697 0.000 2.171 330 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 330 E C 1.950 178.393 176.600 -0.261 0.000 0.997 330 E CA 1.065 57.155 56.400 -0.516 0.000 0.810 330 E CB -0.149 29.218 29.700 -0.555 0.000 0.738 330 E HN 0.391 nan 8.360 nan 0.000 0.467 331 A N 1.035 123.711 122.820 -0.239 0.000 1.873 331 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 331 A C 2.521 180.109 177.584 0.006 0.000 1.186 331 A CA 1.575 53.547 52.037 -0.109 0.000 0.616 331 A CB -0.829 18.105 19.000 -0.111 0.000 0.823 331 A HN 0.256 nan 8.150 nan 0.000 0.442 332 V N -2.721 117.184 119.914 -0.016 0.000 2.453 332 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 332 V C 2.164 178.472 176.094 0.356 0.000 1.048 332 V CA 1.864 64.290 62.300 0.209 0.000 1.049 332 V CB -1.069 30.833 31.823 0.132 0.000 0.672 332 V HN 0.331 nan 8.190 nan 0.000 0.457 333 F N 1.850 121.848 119.950 0.081 0.000 2.095 333 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 333 F C 2.364 178.231 175.800 0.113 0.000 1.104 333 F CA 1.869 59.917 58.000 0.080 0.000 1.232 333 F CB -1.421 37.548 39.000 -0.052 0.000 0.987 333 F HN 0.390 nan 8.300 nan 0.000 0.475 334 D N 0.279 120.836 120.400 0.260 0.000 2.084 334 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 334 D C 2.242 178.643 176.300 0.168 0.000 0.990 334 D CA 1.241 55.336 54.000 0.158 0.000 0.826 334 D CB -0.207 40.636 40.800 0.071 0.000 0.971 334 D HN 0.034 nan 8.370 nan 0.000 0.453 335 V N -0.068 119.967 119.914 0.202 0.000 2.343 335 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 335 V C 2.678 178.954 176.094 0.303 0.000 1.051 335 V CA 1.310 63.731 62.300 0.202 0.000 1.036 335 V CB -0.370 31.572 31.823 0.198 0.000 0.654 335 V HN 0.152 nan 8.190 nan 0.000 0.451 336 V N 0.243 120.419 119.914 0.438 0.000 2.343 336 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 336 V C 2.249 178.491 176.094 0.248 0.000 1.051 336 V CA 2.205 64.747 62.300 0.404 0.000 1.036 336 V CB -0.662 31.398 31.823 0.394 0.000 0.654 336 V HN 0.573 nan 8.190 nan 0.000 0.451 337 D N -0.410 120.117 120.400 0.211 0.000 2.144 337 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 337 D C 2.265 178.620 176.300 0.092 0.000 0.978 337 D CA 1.635 55.714 54.000 0.132 0.000 0.833 337 D CB -0.318 40.550 40.800 0.114 0.000 0.961 337 D HN 0.398 nan 8.370 nan 0.000 0.470 338 T N 1.273 115.883 114.554 0.093 0.000 2.701 338 T HA -0.021 4.328 4.350 -0.000 0.000 0.263 338 T C 2.238 176.960 174.700 0.035 0.000 1.040 338 T CA 0.449 62.579 62.100 0.050 0.000 1.147 338 T CB -0.261 68.627 68.868 0.034 0.000 0.865 338 T HN 0.099 nan 8.240 nan 0.000 0.426 339 L N 0.848 122.106 121.223 0.059 0.000 2.042 339 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 339 L C 2.907 179.803 176.870 0.043 0.000 1.076 339 L CA 1.338 56.206 54.840 0.048 0.000 0.749 339 L CB -1.238 40.879 42.059 0.097 0.000 0.893 339 L HN 0.327 nan 8.230 nan 0.000 0.432 340 T N -0.078 114.512 114.554 0.059 0.000 2.720 340 T HA -0.183 4.166 4.350 -0.000 0.000 0.268 340 T C 1.964 176.582 174.700 -0.135 0.000 1.037 340 T CA 1.437 63.527 62.100 -0.018 0.000 1.144 340 T CB -0.187 68.700 68.868 0.031 0.000 0.864 340 T HN 0.470 nan 8.240 nan 0.000 0.444 341 A N 0.769 123.554 122.820 -0.058 0.000 1.854 341 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 341 A C 2.585 180.140 177.584 -0.048 0.000 1.192 341 A CA 1.022 53.026 52.037 -0.055 0.000 0.611 341 A CB -1.018 17.976 19.000 -0.011 0.000 0.832 341 A HN 0.312 nan 8.150 nan 0.000 0.442 342 V N 0.274 120.170 119.914 -0.030 0.000 2.392 342 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 342 V C 2.575 178.643 176.094 -0.043 0.000 1.059 342 V CA 2.006 64.288 62.300 -0.029 0.000 1.051 342 V CB -0.691 31.114 31.823 -0.030 0.000 0.658 342 V HN 0.554 nan 8.190 nan 0.000 0.455 343 L N -0.842 120.353 121.223 -0.047 0.000 2.093 343 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 343 L C 2.634 179.474 176.870 -0.050 0.000 1.085 343 L CA 1.574 56.396 54.840 -0.030 0.000 0.755 343 L CB -0.509 41.567 42.059 0.028 0.000 0.904 343 L HN 0.368 nan 8.230 nan 0.000 0.435 344 Q N -0.871 118.863 119.800 -0.110 0.000 2.119 344 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 344 Q C 2.324 178.319 176.000 -0.008 0.000 0.972 344 Q CA 1.205 56.962 55.803 -0.077 0.000 0.847 344 Q CB -0.020 28.635 28.738 -0.138 0.000 0.903 344 Q HN 0.362 nan 8.270 nan 0.000 0.433 345 V N 0.724 120.637 119.914 -0.001 0.000 2.379 345 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 345 V C 2.230 178.224 176.094 -0.167 0.000 1.044 345 V CA 1.661 63.975 62.300 0.023 0.000 1.036 345 V CB -0.814 31.054 31.823 0.076 0.000 0.664 345 V HN 0.359 nan 8.190 nan 0.000 0.453 346 A N -0.047 122.698 122.820 -0.124 0.000 1.902 346 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 346 A C 2.398 179.876 177.584 -0.176 0.000 1.181 346 A CA 2.536 54.481 52.037 -0.154 0.000 0.623 346 A CB -0.984 17.954 19.000 -0.104 0.000 0.818 346 A HN 0.497 nan 8.150 nan 0.000 0.443 347 T N -0.267 114.216 114.554 -0.118 0.000 2.746 347 T HA -0.048 4.301 4.350 -0.000 0.000 0.267 347 T C 1.953 176.568 174.700 -0.141 0.000 1.039 347 T CA 1.471 63.520 62.100 -0.084 0.000 1.142 347 T CB -0.610 68.252 68.868 -0.010 0.000 0.866 347 T HN 0.587 nan 8.240 nan 0.000 0.444 348 G N 0.956 109.618 108.800 -0.230 0.000 2.402 348 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 348 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 348 G C 1.706 176.173 174.900 -0.722 0.000 1.162 348 G CA 0.717 45.611 45.100 -0.345 0.000 0.777 348 G HN 0.427 nan 8.290 nan 0.000 0.539 349 V N 1.523 120.853 119.914 -0.972 0.000 2.332 349 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 349 V C 2.791 178.739 176.094 -0.244 0.000 1.055 349 V CA 1.217 63.114 62.300 -0.672 0.000 1.038 349 V CB -0.320 31.235 31.823 -0.446 0.000 0.651 349 V HN 0.275 nan 8.190 nan 0.000 0.450 350 I N 1.072 121.540 120.570 -0.169 0.000 2.202 350 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 350 I C 2.777 178.903 176.117 0.015 0.000 1.091 350 I CA 2.170 63.449 61.300 -0.035 0.000 1.368 350 I CB -1.511 36.465 38.000 -0.039 0.000 1.058 350 I HN 0.545 nan 8.210 nan 0.000 0.410 351 S N 0.334 116.025 115.700 -0.014 0.000 2.399 351 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 351 S C 1.739 176.375 174.600 0.061 0.000 1.022 351 S CA 1.599 59.819 58.200 0.034 0.000 0.983 351 S CB -0.988 62.232 63.200 0.033 0.000 0.803 351 S HN 0.597 nan 8.310 nan 0.000 0.480 352 T N -0.129 114.458 114.554 0.054 0.000 3.092 352 T HA 0.497 4.846 4.350 -0.000 0.000 0.258 352 T C 0.279 175.044 174.700 0.108 0.000 1.031 352 T CA -0.549 61.616 62.100 0.108 0.000 0.925 352 T CB -0.671 68.315 68.868 0.198 0.000 1.036 352 T HN 0.446 nan 8.240 nan 0.000 0.544 353 L N -0.139 121.140 121.223 0.092 0.000 2.418 353 L HA 0.672 5.012 4.340 -0.000 0.000 0.265 353 L C -0.298 176.627 176.870 0.092 0.000 1.143 353 L CA -0.460 54.441 54.840 0.103 0.000 0.809 353 L CB 0.552 42.684 42.059 0.121 0.000 1.124 353 L HN -0.126 nan 8.230 nan 0.000 0.456 354 Q N 3.804 123.644 119.800 0.066 0.000 2.322 354 Q HA 0.523 4.863 4.340 -0.000 0.000 0.265 354 Q C -0.438 175.552 176.000 -0.017 0.000 0.985 354 Q CA -0.420 55.400 55.803 0.028 0.000 0.849 354 Q CB 2.194 30.948 28.738 0.026 0.000 1.274 354 Q HN 0.877 nan 8.270 nan 0.000 0.449 355 I N -1.531 118.985 120.570 -0.090 0.000 2.677 355 I HA 0.525 4.695 4.170 -0.000 0.000 0.305 355 I C 0.142 176.161 176.117 -0.162 0.000 0.988 355 I CA -0.587 60.582 61.300 -0.219 0.000 1.260 355 I CB 1.729 39.414 38.000 -0.526 0.000 1.410 355 I HN 0.305 nan 8.210 nan 0.000 0.523 356 S N 2.882 118.486 115.700 -0.160 0.000 2.516 356 S HA 0.334 4.803 4.470 -0.000 0.000 0.268 356 S C 0.702 175.212 174.600 -0.151 0.000 1.251 356 S CA -0.797 57.343 58.200 -0.100 0.000 1.153 356 S CB 0.274 63.461 63.200 -0.020 0.000 1.009 356 S HN 0.767 nan 8.310 nan 0.000 0.479 357 K N 2.090 122.392 120.400 -0.164 0.000 2.152 357 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 357 K C 2.384 178.910 176.600 -0.125 0.000 1.048 357 K CA 1.649 57.833 56.287 -0.172 0.000 0.933 357 K CB -0.210 32.215 32.500 -0.126 0.000 0.721 357 K HN 0.747 nan 8.250 nan 0.000 0.447 358 E N 2.167 122.319 120.200 -0.080 0.000 2.017 358 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 358 E C 1.726 178.300 176.600 -0.044 0.000 0.997 358 E CA 1.935 58.305 56.400 -0.050 0.000 0.804 358 E CB -0.943 28.739 29.700 -0.029 0.000 0.757 358 E HN 0.409 nan 8.360 nan 0.000 0.448 359 N N -0.244 118.446 118.700 -0.017 0.000 2.120 359 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 359 N C 1.986 177.518 175.510 0.036 0.000 1.024 359 N CA 1.820 54.902 53.050 0.054 0.000 0.852 359 N CB -0.192 38.380 38.487 0.142 0.000 1.003 359 N HN 0.455 nan 8.380 nan 0.000 0.424 360 M N 0.514 120.022 119.600 -0.153 0.000 2.080 360 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 360 M C 2.055 178.152 176.300 -0.338 0.000 1.068 360 M CA 1.570 56.570 55.300 -0.499 0.000 1.109 360 M CB -0.441 31.805 32.600 -0.590 0.000 1.342 360 M HN 0.317 nan 8.290 nan 0.000 0.405 361 E N 0.028 120.097 120.200 -0.217 0.000 2.152 361 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 361 E C 1.711 178.221 176.600 -0.150 0.000 0.983 361 E CA 0.730 57.020 56.400 -0.183 0.000 0.818 361 E CB -0.225 29.414 29.700 -0.101 0.000 0.758 361 E HN 0.289 nan 8.360 nan 0.000 0.467 362 K N 1.170 121.518 120.400 -0.087 0.000 2.097 362 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 362 K C 2.190 178.750 176.600 -0.067 0.000 1.049 362 K CA 1.322 57.579 56.287 -0.049 0.000 0.933 362 K CB -0.605 31.885 32.500 -0.017 0.000 0.717 362 K HN 0.289 nan 8.250 nan 0.000 0.442 363 A N 1.187 123.969 122.820 -0.063 0.000 2.125 363 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 363 A C 0.762 178.245 177.584 -0.168 0.000 1.156 363 A CA 0.536 52.541 52.037 -0.053 0.000 0.671 363 A CB -0.266 18.794 19.000 0.101 0.000 0.794 363 A HN 0.060 nan 8.150 nan 0.000 0.459 364 L N 1.800 122.833 121.223 -0.316 0.000 2.361 364 L HA 0.247 4.586 4.340 -0.000 0.000 0.278 364 L C 0.813 177.503 176.870 -0.301 0.000 1.113 364 L CA 0.782 55.271 54.840 -0.584 0.000 0.849 364 L CB -0.024 41.216 42.059 -1.366 0.000 1.155 364 L HN 0.430 nan 8.230 nan 0.000 0.452 365 T N 0.934 115.435 114.554 -0.088 0.000 2.932 365 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 365 T C -1.982 172.927 174.700 0.348 0.000 1.039 365 T CA -1.911 60.273 62.100 0.142 0.000 1.024 365 T CB 2.139 71.037 68.868 0.050 0.000 1.090 365 T HN 0.246 nan 8.240 nan 0.000 0.496 366 P HA -0.089 nan 4.420 nan 0.000 0.216 366 P C 1.414 178.810 177.300 0.160 0.000 1.150 366 P CA 0.900 64.107 63.100 0.178 0.000 0.837 366 P CB 0.129 31.849 31.700 0.033 0.000 0.786 367 E N -0.421 119.846 120.200 0.111 0.000 2.171 367 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 367 E C 1.684 178.353 176.600 0.115 0.000 0.997 367 E CA 1.218 57.670 56.400 0.087 0.000 0.810 367 E CB -0.437 29.294 29.700 0.053 0.000 0.738 367 E HN 0.204 nan 8.360 nan 0.000 0.467 368 M N 0.084 119.773 119.600 0.149 0.000 2.460 368 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 368 M C 1.693 178.104 176.300 0.186 0.000 1.071 368 M CA 0.826 56.217 55.300 0.151 0.000 1.096 368 M CB 0.103 32.787 32.600 0.141 0.000 1.408 368 M HN 0.157 nan 8.290 nan 0.000 0.463 369 L N -0.915 120.431 121.223 0.206 0.000 2.591 369 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 369 L C 2.605 179.550 176.870 0.126 0.000 1.133 369 L CA -0.184 54.754 54.840 0.163 0.000 0.880 369 L CB -0.699 41.456 42.059 0.161 0.000 1.033 369 L HN 0.220 nan 8.230 nan 0.000 0.450 370 A N 0.521 123.420 122.820 0.131 0.000 1.917 370 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 370 A C 2.374 180.012 177.584 0.089 0.000 1.182 370 A CA 2.528 54.626 52.037 0.102 0.000 0.633 370 A CB -0.799 18.242 19.000 0.069 0.000 0.819 370 A HN 0.367 nan 8.150 nan 0.000 0.448 371 T N 0.095 114.717 114.554 0.112 0.000 2.788 371 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 371 T C 1.387 176.175 174.700 0.147 0.000 1.044 371 T CA 1.519 63.710 62.100 0.151 0.000 1.139 371 T CB -0.403 68.575 68.868 0.183 0.000 0.867 371 T HN 0.474 nan 8.240 nan 0.000 0.454 372 D N 0.778 121.242 120.400 0.107 0.000 2.219 372 D HA 0.010 4.649 4.640 -0.000 0.000 0.205 372 D C 1.902 178.230 176.300 0.046 0.000 0.970 372 D CA 0.275 54.314 54.000 0.066 0.000 0.851 372 D CB -0.384 40.424 40.800 0.014 0.000 0.943 372 D HN 0.159 nan 8.370 nan 0.000 0.488 373 L N 0.706 121.944 121.223 0.026 0.000 2.083 373 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 373 L C 2.068 179.065 176.870 0.212 0.000 1.083 373 L CA 1.440 56.311 54.840 0.052 0.000 0.752 373 L CB -0.636 41.462 42.059 0.065 0.000 0.899 373 L HN -0.017 nan 8.230 nan 0.000 0.433 374 A N -0.995 121.931 122.820 0.177 0.000 1.929 374 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 374 A C 2.232 179.934 177.584 0.196 0.000 1.176 374 A CA 1.496 53.644 52.037 0.185 0.000 0.628 374 A CB -0.703 18.406 19.000 0.182 0.000 0.816 374 A HN 0.449 nan 8.150 nan 0.000 0.444 375 L N -1.831 119.505 121.223 0.190 0.000 2.046 375 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 375 L C 2.593 179.534 176.870 0.120 0.000 1.077 375 L CA 1.921 56.849 54.840 0.147 0.000 0.747 375 L CB -0.742 41.377 42.059 0.100 0.000 0.896 375 L HN 0.636 nan 8.230 nan 0.000 0.432 376 Y N 0.396 120.703 120.300 0.011 0.000 2.151 376 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 376 Y C 2.308 178.193 175.900 -0.024 0.000 1.166 376 Y CA 1.579 59.674 58.100 -0.009 0.000 1.163 376 Y CB -0.104 38.357 38.460 0.001 0.000 0.974 376 Y HN -0.009 nan 8.280 nan 0.000 0.511 377 L N -0.690 120.557 121.223 0.040 0.000 2.056 377 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 377 L C 2.499 179.293 176.870 -0.127 0.000 1.078 377 L CA 1.249 56.005 54.840 -0.140 0.000 0.749 377 L CB -1.035 40.982 42.059 -0.069 0.000 0.901 377 L HN 0.195 nan 8.230 nan 0.000 0.433 378 V N -0.405 119.498 119.914 -0.018 0.000 2.332 378 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 378 V C 2.521 178.583 176.094 -0.053 0.000 1.055 378 V CA 1.710 64.016 62.300 0.012 0.000 1.038 378 V CB -0.620 31.265 31.823 0.102 0.000 0.651 378 V HN 0.434 nan 8.190 nan 0.000 0.450 379 R N -0.233 120.212 120.500 -0.092 0.000 2.237 379 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 379 R C 2.005 178.202 176.300 -0.172 0.000 1.080 379 R CA 0.496 56.525 56.100 -0.120 0.000 0.995 379 R CB -0.145 30.084 30.300 -0.119 0.000 0.875 379 R HN 0.330 nan 8.270 nan 0.000 0.462 380 K N -0.563 119.694 120.400 -0.239 0.000 2.400 380 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 380 K C 1.069 177.576 176.600 -0.156 0.000 1.033 380 K CA 0.810 56.947 56.287 -0.250 0.000 1.021 380 K CB 0.995 33.272 32.500 -0.372 0.000 0.808 380 K HN 0.411 nan 8.250 nan 0.000 0.505 381 G N 0.514 109.243 108.800 -0.117 0.000 2.192 381 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 381 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 381 G C 0.015 174.878 174.900 -0.062 0.000 0.999 381 G CA -0.062 44.992 45.100 -0.077 0.000 0.659 381 G HN 0.057 nan 8.290 nan 0.000 0.503 382 V N 2.391 122.260 119.914 -0.076 0.000 2.508 382 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 382 V C -1.317 174.774 176.094 -0.005 0.000 1.041 382 V CA -1.099 61.167 62.300 -0.056 0.000 1.016 382 V CB 1.102 32.870 31.823 -0.091 0.000 0.984 382 V HN 0.128 nan 8.190 nan 0.000 0.478 383 P HA -0.004 nan 4.420 nan 0.000 0.266 383 P C 0.538 177.892 177.300 0.090 0.000 1.195 383 P CA -0.036 63.095 63.100 0.052 0.000 0.768 383 P CB 0.343 32.062 31.700 0.030 0.000 0.838 384 F N 4.349 124.297 119.950 -0.004 0.000 2.063 384 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 384 F C 2.411 178.229 175.800 0.031 0.000 1.109 384 F CA 1.872 59.878 58.000 0.009 0.000 1.212 384 F CB -0.402 38.591 39.000 -0.012 0.000 0.973 384 F HN 0.264 nan 8.300 nan 0.000 0.480 385 R N 0.103 120.519 120.500 -0.140 0.000 2.096 385 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 385 R C 2.294 178.505 176.300 -0.148 0.000 1.139 385 R CA 2.309 58.283 56.100 -0.211 0.000 0.952 385 R CB -0.471 29.802 30.300 -0.045 0.000 0.854 385 R HN 0.501 nan 8.270 nan 0.000 0.436 386 Q N -0.547 119.209 119.800 -0.074 0.000 2.079 386 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 386 Q C 2.161 178.134 176.000 -0.045 0.000 0.974 386 Q CA 1.472 57.249 55.803 -0.045 0.000 0.840 386 Q CB -0.104 28.617 28.738 -0.029 0.000 0.898 386 Q HN 0.461 nan 8.270 nan 0.000 0.430 387 A N 0.620 123.407 122.820 -0.056 0.000 1.972 387 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 387 A C 1.835 179.414 177.584 -0.008 0.000 1.169 387 A CA 1.340 53.363 52.037 -0.024 0.000 0.635 387 A CB -0.706 18.301 19.000 0.012 0.000 0.810 387 A HN 0.422 nan 8.150 nan 0.000 0.446 388 H N 0.067 118.995 119.070 -0.237 0.000 2.333 388 H HA -0.117 4.438 4.556 -0.000 0.000 0.302 388 H C 2.542 177.812 175.328 -0.097 0.000 1.075 388 H CA 2.160 58.072 56.048 -0.228 0.000 1.348 388 H CB 0.093 29.586 29.762 -0.449 0.000 1.393 388 H HN 0.653 nan 8.280 nan 0.000 0.509 389 T N -1.226 113.316 114.554 -0.019 0.000 2.788 389 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 389 T C 2.219 176.916 174.700 -0.005 0.000 1.044 389 T CA 1.133 63.220 62.100 -0.023 0.000 1.139 389 T CB -0.588 68.276 68.868 -0.006 0.000 0.867 389 T HN 0.347 nan 8.240 nan 0.000 0.454 390 A N 1.747 124.584 122.820 0.029 0.000 1.908 390 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 390 A C 2.729 180.396 177.584 0.137 0.000 1.181 390 A CA 2.116 54.219 52.037 0.109 0.000 0.627 390 A CB -1.158 17.926 19.000 0.140 0.000 0.818 390 A HN 0.571 nan 8.150 nan 0.000 0.445 391 S N -0.409 115.342 115.700 0.086 0.000 2.382 391 S HA -0.047 4.422 4.470 -0.000 0.000 0.228 391 S C 2.063 176.663 174.600 -0.001 0.000 1.027 391 S CA 1.054 59.290 58.200 0.059 0.000 0.991 391 S CB -0.657 62.543 63.200 -0.000 0.000 0.823 391 S HN 0.776 nan 8.310 nan 0.000 0.469 392 G N 1.797 110.563 108.800 -0.058 0.000 2.418 392 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 392 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 392 G C 1.401 176.316 174.900 0.024 0.000 1.158 392 G CA 0.576 45.653 45.100 -0.039 0.000 0.771 392 G HN 0.424 nan 8.290 nan 0.000 0.545 393 K N 0.530 120.947 120.400 0.029 0.000 2.097 393 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 393 K C 2.922 179.560 176.600 0.064 0.000 1.050 393 K CA 0.900 57.215 56.287 0.047 0.000 0.938 393 K CB -0.171 32.355 32.500 0.044 0.000 0.718 393 K HN 0.270 nan 8.250 nan 0.000 0.442 394 A N 1.069 123.918 122.820 0.047 0.000 1.930 394 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 394 A C 2.359 179.946 177.584 0.005 0.000 1.175 394 A CA 1.251 53.291 52.037 0.005 0.000 0.627 394 A CB -0.525 18.462 19.000 -0.021 0.000 0.815 394 A HN 0.053 nan 8.150 nan 0.000 0.443 395 V N -0.440 119.490 119.914 0.026 0.000 2.270 395 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 395 V C 2.532 178.642 176.094 0.026 0.000 1.043 395 V CA 2.099 64.410 62.300 0.018 0.000 1.014 395 V CB -0.991 30.845 31.823 0.023 0.000 0.645 395 V HN 0.768 nan 8.190 nan 0.000 0.447 396 H N -0.096 118.961 119.070 -0.022 0.000 2.319 396 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 396 H C 2.283 177.596 175.328 -0.024 0.000 1.092 396 H CA 2.341 58.377 56.048 -0.019 0.000 1.302 396 H CB -0.078 29.676 29.762 -0.014 0.000 1.373 396 H HN 0.322 nan 8.280 nan 0.000 0.497 397 L N 1.269 122.562 121.223 0.116 0.000 2.013 397 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 397 L C 2.709 179.554 176.870 -0.041 0.000 1.073 397 L CA 2.296 57.165 54.840 0.048 0.000 0.753 397 L CB -1.211 40.869 42.059 0.035 0.000 0.890 397 L HN 0.302 nan 8.230 nan 0.000 0.432 398 A N -0.747 122.038 122.820 -0.058 0.000 1.883 398 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 398 A C 2.123 179.646 177.584 -0.103 0.000 1.186 398 A CA 1.899 53.884 52.037 -0.086 0.000 0.624 398 A CB -0.740 18.205 19.000 -0.092 0.000 0.822 398 A HN 0.652 nan 8.150 nan 0.000 0.444 399 E N -0.542 119.578 120.200 -0.134 0.000 2.033 399 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 399 E C 2.210 178.708 176.600 -0.169 0.000 1.011 399 E CA 2.053 58.352 56.400 -0.169 0.000 0.815 399 E CB -0.581 28.963 29.700 -0.260 0.000 0.755 399 E HN 0.827 nan 8.360 nan 0.000 0.451 400 T N 0.097 114.525 114.554 -0.210 0.000 2.849 400 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 400 T C 1.550 176.202 174.700 -0.079 0.000 1.066 400 T CA 1.080 63.097 62.100 -0.137 0.000 1.130 400 T CB -0.136 68.674 68.868 -0.097 0.000 0.864 400 T HN 0.053 nan 8.240 nan 0.000 0.481 401 K N 0.797 121.152 120.400 -0.076 0.000 2.444 401 K HA 0.337 4.657 4.320 -0.000 0.000 0.193 401 K C 1.476 178.038 176.600 -0.063 0.000 1.024 401 K CA 0.260 56.511 56.287 -0.061 0.000 1.077 401 K CB 0.043 32.507 32.500 -0.060 0.000 0.833 401 K HN 0.465 nan 8.250 nan 0.000 0.517 402 G N 2.612 111.369 108.800 -0.071 0.000 2.179 402 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 402 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 402 G C 0.182 175.042 174.900 -0.066 0.000 1.010 402 G CA 0.933 45.995 45.100 -0.064 0.000 0.736 402 G HN 0.471 nan 8.290 nan 0.000 0.513 403 I N -3.636 116.887 120.570 -0.077 0.000 3.445 403 I HA 0.919 5.088 4.170 -0.000 0.000 0.303 403 I C 0.480 176.539 176.117 -0.097 0.000 1.129 403 I CA -0.740 60.509 61.300 -0.086 0.000 0.989 403 I CB 1.703 39.645 38.000 -0.096 0.000 1.314 403 I HN 0.146 nan 8.210 nan 0.000 0.488 404 T N -0.937 113.547 114.554 -0.116 0.000 2.934 404 T HA 0.361 4.711 4.350 -0.000 0.000 0.283 404 T C 0.845 175.427 174.700 -0.197 0.000 1.005 404 T CA -0.547 61.475 62.100 -0.129 0.000 1.041 404 T CB 2.043 70.840 68.868 -0.119 0.000 1.042 404 T HN 0.634 nan 8.240 nan 0.000 0.505 405 I N 1.983 122.440 120.570 -0.187 0.000 2.185 405 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 405 I C 2.190 177.925 176.117 -0.636 0.000 1.088 405 I CA 1.779 62.932 61.300 -0.246 0.000 1.347 405 I CB -0.567 37.397 38.000 -0.060 0.000 1.041 405 I HN 0.849 nan 8.210 nan 0.000 0.415 406 N N 0.050 118.244 118.700 -0.842 0.000 2.520 406 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 406 N C 1.667 176.731 175.510 -0.744 0.000 1.068 406 N CA 0.901 53.129 53.050 -1.370 0.000 0.911 406 N CB -0.400 37.594 38.487 -0.821 0.000 0.961 406 N HN 0.282 nan 8.380 nan 0.000 0.446 407 K N -0.049 120.079 120.400 -0.454 0.000 2.400 407 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 407 K C -0.139 176.315 176.600 -0.243 0.000 1.033 407 K CA -0.256 55.861 56.287 -0.283 0.000 1.021 407 K CB -0.126 32.256 32.500 -0.195 0.000 0.808 407 K HN 0.030 nan 8.250 nan 0.000 0.505 408 L N 1.514 122.568 121.223 -0.283 0.000 2.513 408 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 408 L C 0.049 176.814 176.870 -0.174 0.000 1.187 408 L CA 0.705 55.421 54.840 -0.207 0.000 0.895 408 L CB 0.614 42.544 42.059 -0.214 0.000 1.147 408 L HN 0.003 nan 8.230 nan 0.000 0.483 409 S N 3.646 119.273 115.700 -0.121 0.000 2.601 409 S HA 0.254 4.724 4.470 -0.000 0.000 0.271 409 S C 1.536 176.092 174.600 -0.074 0.000 1.305 409 S CA -0.744 57.404 58.200 -0.086 0.000 1.022 409 S CB 0.893 64.056 63.200 -0.061 0.000 0.940 409 S HN 0.594 nan 8.310 nan 0.000 0.525 410 L N 1.602 122.798 121.223 -0.044 0.000 2.137 410 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 410 L C 2.270 179.141 176.870 0.001 0.000 1.085 410 L CA 1.286 56.117 54.840 -0.014 0.000 0.760 410 L CB -0.373 41.697 42.059 0.019 0.000 0.893 410 L HN 0.677 nan 8.230 nan 0.000 0.434 411 E N 0.006 120.202 120.200 -0.006 0.000 2.058 411 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 411 E C 1.697 178.298 176.600 0.001 0.000 0.997 411 E CA 1.505 57.907 56.400 0.004 0.000 0.801 411 E CB -0.523 29.174 29.700 -0.005 0.000 0.746 411 E HN 0.616 nan 8.360 nan 0.000 0.450 412 D N 0.642 121.026 120.400 -0.027 0.000 2.117 412 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 412 D C 2.042 178.316 176.300 -0.043 0.000 0.987 412 D CA 0.593 54.572 54.000 -0.036 0.000 0.829 412 D CB -0.016 40.745 40.800 -0.064 0.000 0.961 412 D HN 0.065 nan 8.370 nan 0.000 0.460 413 L N 1.535 122.698 121.223 -0.100 0.000 2.017 413 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 413 L C 2.295 179.268 176.870 0.172 0.000 1.073 413 L CA 1.419 56.140 54.840 -0.199 0.000 0.745 413 L CB -0.999 40.781 42.059 -0.465 0.000 0.894 413 L HN -0.083 nan 8.230 nan 0.000 0.432 414 K N 0.001 120.503 120.400 0.170 0.000 2.103 414 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 414 K C 2.166 178.860 176.600 0.156 0.000 1.048 414 K CA 1.521 57.929 56.287 0.202 0.000 0.930 414 K CB -0.720 31.853 32.500 0.122 0.000 0.716 414 K HN 0.533 nan 8.250 nan 0.000 0.444 415 S N 0.606 116.369 115.700 0.105 0.000 2.419 415 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 415 S C 2.116 176.776 174.600 0.100 0.000 1.016 415 S CA 0.799 59.047 58.200 0.079 0.000 0.974 415 S CB -0.431 62.798 63.200 0.048 0.000 0.786 415 S HN 0.228 nan 8.310 nan 0.000 0.492 416 I N 0.265 120.929 120.570 0.156 0.000 2.339 416 I HA 0.135 4.304 4.170 -0.000 0.000 0.245 416 I C 1.118 177.355 176.117 0.200 0.000 1.096 416 I CA 0.584 61.997 61.300 0.188 0.000 1.408 416 I CB 0.048 38.199 38.000 0.251 0.000 1.092 416 I HN 0.306 nan 8.210 nan 0.000 0.423 417 S N -0.903 114.965 115.700 0.280 0.000 2.566 417 S HA 0.345 4.814 4.470 -0.000 0.000 0.273 417 S C -2.294 172.355 174.600 0.081 0.000 1.157 417 S CA -1.029 57.216 58.200 0.075 0.000 0.938 417 S CB 1.651 64.745 63.200 -0.176 0.000 1.087 417 S HN -0.230 nan 8.310 nan 0.000 0.474 418 P HA 0.009 nan 4.420 nan 0.000 0.226 418 P C 0.799 178.101 177.300 0.003 0.000 1.153 418 P CA 0.745 63.867 63.100 0.035 0.000 0.777 418 P CB 0.186 31.892 31.700 0.010 0.000 0.794 419 Q N -1.771 117.961 119.800 -0.114 0.000 2.488 419 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 419 Q C 0.123 176.084 176.000 -0.064 0.000 0.967 419 Q CA 0.514 56.220 55.803 -0.162 0.000 0.926 419 Q CB -0.689 27.879 28.738 -0.284 0.000 0.992 419 Q HN 0.237 nan 8.270 nan 0.000 0.506 420 F N 0.026 120.080 119.950 0.173 0.000 2.443 420 F HA 0.282 4.809 4.527 -0.000 0.000 0.353 420 F C 0.644 176.551 175.800 0.178 0.000 1.101 420 F CA -0.174 57.976 58.000 0.249 0.000 1.226 420 F CB 0.916 39.999 39.000 0.137 0.000 1.140 420 F HN -0.280 nan 8.300 nan 0.000 0.557 421 S N 0.211 116.168 115.700 0.428 0.000 2.685 421 S HA 0.272 4.742 4.470 -0.000 0.000 0.282 421 S C 0.718 175.428 174.600 0.183 0.000 1.159 421 S CA -0.701 57.647 58.200 0.247 0.000 0.833 421 S CB 1.726 65.047 63.200 0.202 0.000 1.151 421 S HN 0.519 nan 8.310 nan 0.000 0.485 422 S N 1.786 117.556 115.700 0.117 0.000 2.380 422 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 422 S C 1.342 175.982 174.600 0.067 0.000 1.043 422 S CA 2.345 60.590 58.200 0.075 0.000 1.038 422 S CB -0.852 62.382 63.200 0.057 0.000 0.872 422 S HN 0.918 nan 8.310 nan 0.000 0.456 423 D N 1.258 121.720 120.400 0.104 0.000 2.351 423 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 423 D C 1.406 177.726 176.300 0.032 0.000 0.968 423 D CA 0.388 54.447 54.000 0.099 0.000 0.899 423 D CB -0.588 40.305 40.800 0.155 0.000 0.907 423 D HN 0.299 nan 8.370 nan 0.000 0.514 424 V N 0.826 120.699 119.914 -0.069 0.000 2.828 424 V HA -0.266 3.854 4.120 -0.000 0.000 0.260 424 V C 2.140 178.049 176.094 -0.309 0.000 1.101 424 V CA 2.080 64.094 62.300 -0.476 0.000 1.123 424 V CB -0.743 30.816 31.823 -0.440 0.000 0.704 424 V HN 0.462 nan 8.190 nan 0.000 0.493 425 S N -0.794 114.862 115.700 -0.073 0.000 2.382 425 S HA -0.301 4.169 4.470 -0.000 0.000 0.228 425 S C 1.822 176.399 174.600 -0.038 0.000 1.027 425 S CA 1.455 59.682 58.200 0.045 0.000 0.991 425 S CB -0.561 62.665 63.200 0.044 0.000 0.823 425 S HN 0.596 nan 8.310 nan 0.000 0.469 426 Q N 1.085 120.833 119.800 -0.086 0.000 2.234 426 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 426 Q C 2.152 178.048 176.000 -0.173 0.000 0.980 426 Q CA 1.251 57.003 55.803 -0.085 0.000 0.869 426 Q CB -0.829 27.887 28.738 -0.037 0.000 0.912 426 Q HN 0.539 nan 8.270 nan 0.000 0.436 427 V N -0.299 119.399 119.914 -0.361 0.000 2.343 427 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 427 V C 0.662 176.433 176.094 -0.539 0.000 1.051 427 V CA 1.222 63.206 62.300 -0.528 0.000 1.036 427 V CB -0.461 30.816 31.823 -0.911 0.000 0.654 427 V HN 0.269 nan 8.190 nan 0.000 0.451 428 F N 1.842 121.683 119.950 -0.182 0.000 2.666 428 F HA 0.345 4.872 4.527 -0.000 0.000 0.362 428 F C 0.578 176.180 175.800 -0.329 0.000 1.190 428 F CA -0.191 57.654 58.000 -0.258 0.000 1.328 428 F CB -0.868 37.998 39.000 -0.224 0.000 1.682 428 F HN 0.132 nan 8.300 nan 0.000 0.623 429 N N 0.447 119.003 118.700 -0.240 0.000 2.478 429 N HA 0.120 4.860 4.740 -0.000 0.000 0.291 429 N C 0.232 175.617 175.510 -0.207 0.000 1.090 429 N CA -0.465 52.444 53.050 -0.234 0.000 0.911 429 N CB 0.604 39.036 38.487 -0.090 0.000 1.546 429 N HN 0.017 nan 8.380 nan 0.000 0.500 430 F N 1.813 121.788 119.950 0.041 0.000 2.171 430 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 430 F C 2.298 178.122 175.800 0.040 0.000 1.090 430 F CA 0.832 58.854 58.000 0.037 0.000 1.293 430 F CB -0.457 38.556 39.000 0.021 0.000 1.013 430 F HN 0.353 nan 8.300 nan 0.000 0.486 431 V N 0.259 120.284 119.914 0.186 0.000 2.343 431 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 431 V C 1.863 178.014 176.094 0.095 0.000 1.051 431 V CA 2.183 64.559 62.300 0.126 0.000 1.036 431 V CB -0.963 30.914 31.823 0.089 0.000 0.654 431 V HN 0.390 nan 8.190 nan 0.000 0.451 432 N N -0.088 118.646 118.700 0.055 0.000 2.223 432 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 432 N C 2.062 177.597 175.510 0.043 0.000 1.016 432 N CA 1.248 54.315 53.050 0.027 0.000 0.863 432 N CB -0.160 38.319 38.487 -0.014 0.000 0.983 432 N HN 0.422 nan 8.380 nan 0.000 0.429 433 S N 0.488 116.238 115.700 0.082 0.000 2.343 433 S HA -0.093 4.376 4.470 -0.000 0.000 0.219 433 S C 2.048 176.780 174.600 0.219 0.000 1.033 433 S CA 0.936 59.218 58.200 0.137 0.000 1.014 433 S CB -0.335 62.991 63.200 0.210 0.000 0.915 433 S HN 0.082 nan 8.310 nan 0.000 0.435 434 V N 2.502 122.558 119.914 0.238 0.000 2.332 434 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 434 V C 2.471 178.733 176.094 0.281 0.000 1.055 434 V CA 1.863 64.341 62.300 0.297 0.000 1.038 434 V CB -0.720 31.213 31.823 0.183 0.000 0.651 434 V HN 0.476 nan 8.190 nan 0.000 0.450 435 E N -0.039 120.246 120.200 0.141 0.000 2.510 435 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 435 E C 2.143 178.745 176.600 0.003 0.000 1.072 435 E CA 0.661 57.107 56.400 0.077 0.000 0.883 435 E CB -0.216 29.514 29.700 0.049 0.000 0.818 435 E HN 0.713 nan 8.360 nan 0.000 0.548 436 Q N -0.662 119.081 119.800 -0.095 0.000 2.230 436 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 436 Q C 0.279 176.036 176.000 -0.405 0.000 0.963 436 Q CA 0.609 56.227 55.803 -0.309 0.000 0.866 436 Q CB -0.027 28.384 28.738 -0.545 0.000 0.931 436 Q HN 0.375 nan 8.270 nan 0.000 0.452 437 Y N 0.972 121.286 120.300 0.023 0.000 2.971 437 Y HA 0.016 4.566 4.550 -0.000 0.000 0.384 437 Y C 1.561 177.468 175.900 0.012 0.000 1.166 437 Y CA 0.333 58.443 58.100 0.017 0.000 1.973 437 Y CB -0.601 37.872 38.460 0.021 0.000 2.082 437 Y HN 0.119 nan 8.280 nan 0.000 0.420 438 T N -2.889 111.694 114.554 0.049 0.000 3.043 438 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 438 T C 1.189 175.912 174.700 0.038 0.000 1.094 438 T CA 0.199 62.324 62.100 0.041 0.000 1.127 438 T CB -0.086 68.788 68.868 0.010 0.000 0.905 438 T HN 0.386 nan 8.240 nan 0.000 0.490 439 A N 2.002 124.845 122.820 0.037 0.000 2.531 439 A HA 0.440 4.760 4.320 -0.000 0.000 0.236 439 A C 0.501 178.109 177.584 0.041 0.000 1.062 439 A CA -0.481 51.575 52.037 0.031 0.000 0.760 439 A CB -0.475 18.544 19.000 0.031 0.000 0.995 439 A HN 0.624 nan 8.150 nan 0.000 0.501 440 L N 1.859 123.096 121.223 0.024 0.000 2.706 440 L HA 0.092 4.432 4.340 -0.000 0.000 0.282 440 L C 1.623 178.505 176.870 0.018 0.000 1.219 440 L CA 1.506 56.357 54.840 0.018 0.000 0.935 440 L CB -0.448 41.615 42.059 0.007 0.000 1.204 440 L HN 1.292 nan 8.230 nan 0.000 0.491 441 G N 1.927 110.736 108.800 0.014 0.000 2.217 441 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 441 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 441 G C 0.580 175.486 174.900 0.011 0.000 0.990 441 G CA -0.153 44.949 45.100 0.003 0.000 0.627 441 G HN 1.033 nan 8.290 nan 0.000 0.522 442 G N -0.781 108.048 108.800 0.049 0.000 2.611 442 G HA2 0.466 4.426 3.960 -0.000 0.000 0.273 442 G HA3 0.466 4.426 3.960 -0.000 0.000 0.273 442 G C 1.079 176.016 174.900 0.063 0.000 1.305 442 G CA 1.022 46.170 45.100 0.081 0.000 1.010 442 G HN 0.602 nan 8.290 nan 0.000 0.509 443 T N 0.281 114.878 114.554 0.070 0.000 3.088 443 T HA 0.328 4.678 4.350 -0.000 0.000 0.259 443 T C 1.402 176.171 174.700 0.115 0.000 1.122 443 T CA 0.493 62.627 62.100 0.057 0.000 1.095 443 T CB -0.108 68.755 68.868 -0.008 0.000 0.930 443 T HN 0.792 nan 8.240 nan 0.000 0.508 444 A N 1.681 124.598 122.820 0.162 0.000 2.507 444 A HA 0.182 4.502 4.320 -0.000 0.000 0.235 444 A C 1.649 179.281 177.584 0.080 0.000 1.070 444 A CA -0.092 52.019 52.037 0.123 0.000 0.768 444 A CB 0.166 19.227 19.000 0.102 0.000 1.011 444 A HN 0.321 nan 8.150 nan 0.000 0.502 445 K N 0.755 121.196 120.400 0.068 0.000 2.074 445 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 445 K C 2.229 178.854 176.600 0.042 0.000 1.048 445 K CA 2.030 58.349 56.287 0.054 0.000 0.926 445 K CB -0.184 32.346 32.500 0.050 0.000 0.713 445 K HN 0.912 nan 8.250 nan 0.000 0.444 446 S N -0.343 115.380 115.700 0.039 0.000 2.399 446 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 446 S C 1.980 176.597 174.600 0.028 0.000 1.022 446 S CA 1.572 59.789 58.200 0.030 0.000 0.983 446 S CB -0.144 63.071 63.200 0.025 0.000 0.803 446 S HN 0.185 nan 8.310 nan 0.000 0.480 447 S N 1.483 117.204 115.700 0.036 0.000 2.371 447 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 447 S C 2.013 176.626 174.600 0.020 0.000 1.029 447 S CA 0.987 59.205 58.200 0.030 0.000 0.978 447 S CB -0.591 62.635 63.200 0.044 0.000 0.833 447 S HN 0.408 nan 8.310 nan 0.000 0.466 448 V N 2.383 122.312 119.914 0.026 0.000 2.287 448 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 448 V C 2.541 178.642 176.094 0.012 0.000 1.053 448 V CA 2.279 64.589 62.300 0.016 0.000 1.027 448 V CB -1.485 30.355 31.823 0.029 0.000 0.646 448 V HN 0.539 nan 8.190 nan 0.000 0.447 449 T N -0.979 113.586 114.554 0.018 0.000 2.833 449 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 449 T C 1.905 176.610 174.700 0.008 0.000 1.054 449 T CA 1.864 63.973 62.100 0.015 0.000 1.135 449 T CB -0.418 68.461 68.868 0.018 0.000 0.869 449 T HN 0.528 nan 8.240 nan 0.000 0.466 450 T N 2.317 116.875 114.554 0.008 0.000 2.777 450 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 450 T C 2.177 176.875 174.700 -0.003 0.000 1.040 450 T CA 1.105 63.208 62.100 0.004 0.000 1.141 450 T CB -0.255 68.617 68.868 0.006 0.000 0.868 450 T HN 0.497 nan 8.240 nan 0.000 0.444 451 Q N 0.310 120.106 119.800 -0.006 0.000 2.050 451 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 451 Q C 2.384 178.374 176.000 -0.017 0.000 0.980 451 Q CA 1.281 57.074 55.803 -0.017 0.000 0.840 451 Q CB -0.400 28.322 28.738 -0.026 0.000 0.898 451 Q HN 0.489 nan 8.270 nan 0.000 0.424 452 I N 1.051 121.613 120.570 -0.012 0.000 2.145 452 I HA -0.342 3.828 4.170 -0.000 0.000 0.244 452 I C 2.116 178.229 176.117 -0.007 0.000 1.075 452 I CA 1.544 62.838 61.300 -0.010 0.000 1.332 452 I CB -0.289 37.710 38.000 -0.001 0.000 1.033 452 I HN 0.279 nan 8.210 nan 0.000 0.410 453 E N 0.203 120.400 120.200 -0.004 0.000 2.047 453 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 453 E C 2.242 178.839 176.600 -0.006 0.000 0.987 453 E CA 1.070 57.468 56.400 -0.002 0.000 0.799 453 E CB -0.144 29.556 29.700 0.000 0.000 0.752 453 E HN 0.557 nan 8.360 nan 0.000 0.449 454 Q N 0.503 120.298 119.800 -0.008 0.000 2.084 454 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 454 Q C 2.345 178.337 176.000 -0.013 0.000 0.978 454 Q CA 1.078 56.875 55.803 -0.010 0.000 0.844 454 Q CB -0.121 28.610 28.738 -0.012 0.000 0.898 454 Q HN 0.307 nan 8.270 nan 0.000 0.426 455 L N 0.018 121.232 121.223 -0.016 0.000 2.201 455 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 455 L C 2.395 179.258 176.870 -0.013 0.000 1.105 455 L CA 0.985 55.814 54.840 -0.019 0.000 0.775 455 L CB -0.236 41.807 42.059 -0.026 0.000 0.913 455 L HN 0.149 nan 8.230 nan 0.000 0.440 456 R N -0.325 120.169 120.500 -0.010 0.000 2.119 456 R HA -0.135 4.205 4.340 -0.000 0.000 0.222 456 R C 2.144 178.441 176.300 -0.006 0.000 1.088 456 R CA 0.858 56.954 56.100 -0.006 0.000 0.984 456 R CB -0.062 30.236 30.300 -0.004 0.000 0.884 456 R HN 0.373 nan 8.270 nan 0.000 0.447 457 E N 1.135 121.332 120.200 -0.006 0.000 2.072 457 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 457 E C 1.909 178.505 176.600 -0.006 0.000 0.985 457 E CA 0.869 57.266 56.400 -0.006 0.000 0.801 457 E CB 0.064 29.761 29.700 -0.005 0.000 0.750 457 E HN 0.241 nan 8.360 nan 0.000 0.452 458 L N 0.171 121.390 121.223 -0.007 0.000 2.017 458 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 458 L C 2.785 179.651 176.870 -0.006 0.000 1.073 458 L CA 1.257 56.093 54.840 -0.007 0.000 0.745 458 L CB -0.386 41.668 42.059 -0.008 0.000 0.894 458 L HN 0.313 nan 8.230 nan 0.000 0.432 459 M N -0.656 118.941 119.600 -0.006 0.000 2.213 459 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 459 M C 2.132 178.428 176.300 -0.007 0.000 1.062 459 M CA 1.402 56.699 55.300 -0.005 0.000 1.105 459 M CB -0.289 32.308 32.600 -0.005 0.000 1.385 459 M HN 0.102 nan 8.290 nan 0.000 0.417 460 K N 0.748 121.144 120.400 -0.007 0.000 2.209 460 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 460 K C 1.645 178.239 176.600 -0.009 0.000 1.048 460 K CA 1.188 57.471 56.287 -0.008 0.000 0.940 460 K CB -0.317 32.179 32.500 -0.007 0.000 0.729 460 K HN 0.465 nan 8.250 nan 0.000 0.451 461 K N 0.589 120.984 120.400 -0.009 0.000 2.243 461 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 461 K C 1.646 178.239 176.600 -0.012 0.000 1.051 461 K CA 0.392 56.673 56.287 -0.010 0.000 0.970 461 K CB 0.183 32.678 32.500 -0.008 0.000 0.755 461 K HN 0.049 nan 8.250 nan 0.000 0.465 462 Q N 1.198 120.991 119.800 -0.011 0.000 2.515 462 Q HA 0.033 4.373 4.340 -0.000 0.000 0.212 462 Q C -0.030 175.958 176.000 -0.019 0.000 0.970 462 Q CA 0.861 56.656 55.803 -0.014 0.000 0.941 462 Q CB 0.151 28.884 28.738 -0.008 0.000 0.998 462 Q HN 0.292 nan 8.270 nan 0.000 0.518 463 K N 0.000 120.388 120.400 -0.019 0.000 2.780 463 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 463 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 463 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543