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 1zq1_1_B DATA FIRST_RESID 2 DATA SEQUENCE RVDEFLKERN INVGDFVRIT KEEDGEEVTY EGYIXPPYEL SAGDTLVLKL DATA SEQUENCE ENGYNIGIAL EKIRRIEVLE RAKVKPEVHF EALIEGKPGL PEVTIIGTGG DATA SEQUENCE TIASRIDYET GAVYPAFTAE ELAKALPEIF EVANVKPKLL FNIFSEDXKP DATA SEQUENCE KHWVKIAHEV AKALNSGDYG VVVAHGTDTX GYTAAALSFX LRNLGKPVVL DATA SEQUENCE VGAQRSSDRP SSDAAXNLIC SVRXATSEVA EVXVVXHGET GDTYCLAHRG DATA SEQUENCE TKVRKXHTSR RDAFRSINDV PIAKIWPNGE IEFLRKDYRK RSDEEVEVDD DATA SEQUENCE KIEEKVALVK VYPGISSEII DFLVDKGYKG IVIEGTGLGH TPNDIIPSIE DATA SEQUENCE RAVEEGVAVC XTSQCIYGRV NLNVYSTGRK LLKAGVIPCE DXLPETAYVK DATA SEQUENCE LXWVLGHTQN LEEVRKXXLT NYAGEITPYT RFDTYLR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.357 176.300 0.095 0.000 0.893 2 R CA 0.000 56.130 56.100 0.050 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 V N 1.168 121.143 119.914 0.102 0.000 2.725 3 V HA -0.045 4.190 4.120 0.190 0.000 0.247 3 V C 1.928 178.151 176.094 0.215 0.000 1.058 3 V CA 1.515 63.928 62.300 0.188 0.000 1.080 3 V CB 0.382 32.280 31.823 0.125 0.000 0.713 3 V HN 0.584 nan 8.190 nan 0.000 0.465 4 D N 0.791 121.265 120.400 0.124 0.000 2.103 4 D HA -0.207 4.548 4.640 0.190 0.000 0.190 4 D C 2.130 178.476 176.300 0.075 0.000 0.997 4 D CA 1.956 56.007 54.000 0.085 0.000 0.833 4 D CB 0.157 40.991 40.800 0.057 0.000 0.961 4 D HN 0.599 nan 8.370 nan 0.000 0.447 5 E N -0.280 119.972 120.200 0.086 0.000 2.046 5 E HA -0.144 4.321 4.350 0.190 0.000 0.190 5 E C 2.148 178.788 176.600 0.066 0.000 0.982 5 E CA 0.424 56.862 56.400 0.064 0.000 0.800 5 E CB -0.453 29.286 29.700 0.066 0.000 0.756 5 E HN 0.300 nan 8.360 nan 0.000 0.449 6 F N 2.207 122.162 119.950 0.008 0.000 2.147 6 F HA -0.267 4.374 4.527 0.190 0.000 0.301 6 F C 2.013 177.818 175.800 0.008 0.000 1.084 6 F CA 1.158 59.162 58.000 0.008 0.000 1.268 6 F CB -0.241 38.763 39.000 0.007 0.000 1.009 6 F HN -0.005 nan 8.300 nan 0.000 0.486 7 L N 1.092 122.142 121.223 -0.287 0.000 1.988 7 L HA -0.160 4.294 4.340 0.190 0.000 0.207 7 L C 2.410 179.116 176.870 -0.273 0.000 1.071 7 L CA 2.055 56.675 54.840 -0.366 0.000 0.744 7 L CB -1.012 41.010 42.059 -0.061 0.000 0.893 7 L HN 0.104 nan 8.230 nan 0.000 0.433 8 K N -0.421 119.899 120.400 -0.133 0.000 2.044 8 K HA -0.276 4.158 4.320 0.190 0.000 0.210 8 K C 1.964 178.498 176.600 -0.110 0.000 1.049 8 K CA 1.841 58.074 56.287 -0.089 0.000 0.927 8 K CB -0.460 32.017 32.500 -0.040 0.000 0.713 8 K HN 0.546 nan 8.250 nan 0.000 0.443 9 E N 1.783 121.910 120.200 -0.122 0.000 2.045 9 E HA -0.284 4.180 4.350 0.190 0.000 0.212 9 E C 1.562 178.085 176.600 -0.128 0.000 1.039 9 E CA 1.724 58.061 56.400 -0.104 0.000 0.860 9 E CB -0.125 29.518 29.700 -0.095 0.000 0.776 9 E HN 0.211 nan 8.360 nan 0.000 0.467 10 R N 1.058 121.427 120.500 -0.218 0.000 2.395 10 R HA -0.026 4.428 4.340 0.190 0.000 0.202 10 R C 0.298 176.517 176.300 -0.136 0.000 1.088 10 R CA 0.567 56.555 56.100 -0.188 0.000 1.090 10 R CB -0.849 29.276 30.300 -0.291 0.000 0.876 10 R HN 0.352 nan 8.270 nan 0.000 0.477 11 N N 1.191 119.824 118.700 -0.112 0.000 2.573 11 N HA -0.190 4.665 4.740 0.190 0.000 0.280 11 N C -1.365 174.104 175.510 -0.069 0.000 1.187 11 N CA 0.724 53.731 53.050 -0.071 0.000 0.717 11 N CB -0.301 38.159 38.487 -0.045 0.000 0.899 11 N HN 0.132 nan 8.380 nan 0.000 0.546 12 I N 2.245 122.768 120.570 -0.077 0.000 2.497 12 I HA 0.253 4.537 4.170 0.190 0.000 0.284 12 I C -0.130 175.973 176.117 -0.023 0.000 1.060 12 I CA -0.678 60.589 61.300 -0.055 0.000 1.071 12 I CB 1.413 39.358 38.000 -0.090 0.000 1.216 12 I HN 0.202 nan 8.210 nan 0.000 0.442 13 N N 4.153 122.857 118.700 0.006 0.000 2.479 13 N HA 0.177 5.031 4.740 0.190 0.000 0.285 13 N C -0.097 175.442 175.510 0.048 0.000 1.075 13 N CA -0.317 52.749 53.050 0.026 0.000 0.967 13 N CB 2.898 41.405 38.487 0.034 0.000 1.137 13 N HN 0.398 nan 8.380 nan 0.000 0.472 14 V N 2.221 122.165 119.914 0.050 0.000 2.557 14 V HA 0.258 4.492 4.120 0.190 0.000 0.301 14 V C 1.284 177.432 176.094 0.090 0.000 1.026 14 V CA 1.663 64.003 62.300 0.067 0.000 1.137 14 V CB -0.277 31.581 31.823 0.058 0.000 0.917 14 V HN 1.001 nan 8.190 nan 0.000 0.484 15 G N 4.373 113.250 108.800 0.128 0.000 2.218 15 G HA2 -0.174 3.901 3.960 0.190 0.000 0.216 15 G HA3 -0.174 3.901 3.960 0.190 0.000 0.216 15 G C -0.111 174.937 174.900 0.248 0.000 0.994 15 G CA 0.074 45.275 45.100 0.169 0.000 0.637 15 G HN 0.766 nan 8.290 nan 0.000 0.505 16 D N 0.289 120.804 120.400 0.193 0.000 2.350 16 D HA 0.457 5.211 4.640 0.190 0.000 0.249 16 D C 0.041 176.476 176.300 0.225 0.000 1.119 16 D CA -0.223 53.892 54.000 0.192 0.000 0.886 16 D CB 0.685 41.545 40.800 0.100 0.000 1.195 16 D HN 0.059 nan 8.370 nan 0.000 0.437 17 F N 3.151 123.112 119.950 0.019 0.000 2.472 17 F HA 0.247 4.888 4.527 0.190 0.000 0.364 17 F C -0.343 175.372 175.800 -0.143 0.000 1.090 17 F CA -0.265 57.582 58.000 -0.255 0.000 1.188 17 F CB 0.328 39.103 39.000 -0.376 0.000 1.105 17 F HN -0.002 nan 8.300 nan 0.000 0.536 18 V N 6.060 125.651 119.914 -0.540 0.000 3.155 18 V HA 0.584 4.818 4.120 0.190 0.000 0.313 18 V C -0.780 175.028 176.094 -0.478 0.000 1.162 18 V CA -1.298 60.776 62.300 -0.375 0.000 1.048 18 V CB 2.278 34.001 31.823 -0.167 0.000 1.092 18 V HN 0.632 nan 8.190 nan 0.000 0.447 19 R N 0.970 121.316 120.500 -0.256 0.000 2.468 19 R HA 0.795 5.250 4.340 0.190 0.000 0.302 19 R C -1.290 174.966 176.300 -0.074 0.000 1.041 19 R CA -0.214 55.777 56.100 -0.182 0.000 0.899 19 R CB 1.256 31.466 30.300 -0.150 0.000 1.167 19 R HN 0.867 nan 8.270 nan 0.000 0.483 20 I N 0.998 121.559 120.570 -0.015 0.000 2.562 20 I HA 0.681 4.965 4.170 0.190 0.000 0.301 20 I C 0.178 176.338 176.117 0.073 0.000 1.003 20 I CA -0.730 60.597 61.300 0.044 0.000 1.127 20 I CB 1.960 40.006 38.000 0.077 0.000 1.304 20 I HN 0.700 nan 8.210 nan 0.000 0.446 21 T N 1.487 116.076 114.554 0.059 0.000 2.861 21 T HA 0.792 5.256 4.350 0.190 0.000 0.287 21 T C -0.688 174.047 174.700 0.057 0.000 1.003 21 T CA -0.757 61.365 62.100 0.037 0.000 0.977 21 T CB 1.405 70.274 68.868 0.003 0.000 0.996 21 T HN 1.330 nan 8.240 nan 0.000 0.448 22 K N 0.944 121.379 120.400 0.059 0.000 2.502 22 K HA 0.590 5.024 4.320 0.190 0.000 0.257 22 K C -1.113 175.506 176.600 0.031 0.000 0.938 22 K CA -0.817 55.505 56.287 0.059 0.000 0.819 22 K CB 1.775 34.336 32.500 0.101 0.000 1.333 22 K HN 0.535 nan 8.250 nan 0.000 0.434 23 E N 1.881 122.092 120.200 0.019 0.000 2.052 23 E HA 0.067 4.531 4.350 0.190 0.000 0.283 23 E C -0.804 175.803 176.600 0.010 0.000 1.071 23 E CA -0.455 55.949 56.400 0.007 0.000 0.851 23 E CB 0.938 30.638 29.700 0.001 0.000 1.066 23 E HN 0.361 nan 8.360 nan 0.000 0.396 24 E N 3.395 123.602 120.200 0.010 0.000 2.081 24 E HA 0.005 4.469 4.350 0.190 0.000 0.276 24 E C -0.533 176.068 176.600 0.003 0.000 0.950 24 E CA -0.277 56.131 56.400 0.013 0.000 0.776 24 E CB 0.531 30.245 29.700 0.024 0.000 1.094 24 E HN 0.499 nan 8.360 nan 0.000 0.402 25 D N 3.881 124.281 120.400 0.001 0.000 2.735 25 D HA -0.247 4.507 4.640 0.190 0.000 0.235 25 D C 0.877 177.174 176.300 -0.005 0.000 1.175 25 D CA 1.522 55.520 54.000 -0.002 0.000 0.683 25 D CB -0.940 39.858 40.800 -0.002 0.000 1.008 25 D HN 0.881 nan 8.370 nan 0.000 0.416 26 G N 0.392 109.188 108.800 -0.005 0.000 2.562 26 G HA2 -0.392 3.682 3.960 0.190 0.000 0.241 26 G HA3 -0.392 3.682 3.960 0.190 0.000 0.241 26 G C 0.427 175.321 174.900 -0.009 0.000 1.120 26 G CA 0.854 45.950 45.100 -0.007 0.000 0.673 26 G HN 0.568 nan 8.290 nan 0.000 0.519 27 E N 1.413 121.606 120.200 -0.011 0.000 2.447 27 E HA 0.307 4.772 4.350 0.190 0.000 0.259 27 E C 0.379 176.967 176.600 -0.021 0.000 1.196 27 E CA 0.339 56.728 56.400 -0.017 0.000 0.995 27 E CB 0.510 30.199 29.700 -0.020 0.000 0.974 27 E HN 0.666 nan 8.360 nan 0.000 0.465 28 E N 0.543 120.724 120.200 -0.031 0.000 2.199 28 E HA 0.411 4.875 4.350 0.190 0.000 0.265 28 E C -1.489 175.069 176.600 -0.070 0.000 0.882 28 E CA -0.582 55.794 56.400 -0.039 0.000 0.759 28 E CB 1.358 31.037 29.700 -0.035 0.000 1.148 28 E HN 0.096 nan 8.360 nan 0.000 0.412 29 V N 2.633 122.493 119.914 -0.089 0.000 2.823 29 V HA 0.549 4.783 4.120 0.190 0.000 0.312 29 V C -0.314 175.641 176.094 -0.231 0.000 1.072 29 V CA -0.798 61.386 62.300 -0.194 0.000 0.937 29 V CB 2.021 33.709 31.823 -0.226 0.000 1.013 29 V HN 0.752 nan 8.190 nan 0.000 0.430 30 T N 2.699 117.037 114.554 -0.359 0.000 2.928 30 T HA 0.709 5.173 4.350 0.190 0.000 0.296 30 T C -1.576 172.899 174.700 -0.375 0.000 1.000 30 T CA -0.191 61.751 62.100 -0.263 0.000 0.989 30 T CB 0.626 69.413 68.868 -0.135 0.000 1.005 30 T HN 0.454 nan 8.240 nan 0.000 0.442 31 Y N 1.817 122.088 120.300 -0.049 0.000 2.587 31 Y HA 0.690 5.354 4.550 0.190 0.000 0.337 31 Y C 0.608 176.437 175.900 -0.118 0.000 1.065 31 Y CA -0.977 57.087 58.100 -0.059 0.000 1.126 31 Y CB 1.746 40.182 38.460 -0.042 0.000 1.279 31 Y HN 0.496 nan 8.280 nan 0.000 0.489 32 E N 0.791 121.012 120.200 0.034 0.000 2.361 32 E HA 0.549 5.013 4.350 0.190 0.000 0.270 32 E C -0.766 175.691 176.600 -0.237 0.000 0.911 32 E CA -0.507 55.757 56.400 -0.228 0.000 0.818 32 E CB 1.799 31.376 29.700 -0.204 0.000 1.332 32 E HN 0.868 nan 8.360 nan 0.000 0.402 33 G N 1.502 110.064 108.800 -0.397 0.000 2.606 33 G HA2 0.416 4.490 3.960 0.190 0.000 0.300 33 G HA3 0.416 4.490 3.960 0.190 0.000 0.300 33 G C -1.779 173.007 174.900 -0.189 0.000 1.360 33 G CA -0.670 44.348 45.100 -0.136 0.000 0.783 33 G HN 0.244 nan 8.290 nan 0.000 0.484 34 Y N 0.499 120.941 120.300 0.238 0.000 2.313 34 Y HA 0.492 5.157 4.550 0.190 0.000 0.332 34 Y C 1.464 177.426 175.900 0.103 0.000 1.071 34 Y CA -0.709 57.521 58.100 0.216 0.000 1.169 34 Y CB 0.868 39.468 38.460 0.233 0.000 1.192 34 Y HN 0.261 nan 8.280 nan 0.000 0.487 38 P HA 0.192 nan 4.420 nan 0.000 0.276 38 P C -0.885 176.470 177.300 0.092 0.000 1.235 38 P CA -0.328 62.817 63.100 0.075 0.000 0.772 38 P CB 0.106 31.840 31.700 0.057 0.000 0.871 39 Y N 2.585 122.886 120.300 0.002 0.000 2.969 39 Y HA -0.197 4.467 4.550 0.190 0.000 0.339 39 Y C 1.912 177.811 175.900 -0.001 0.000 1.272 39 Y CA 0.459 58.557 58.100 -0.003 0.000 1.577 39 Y CB 0.243 38.699 38.460 -0.006 0.000 1.234 39 Y HN 0.670 nan 8.280 nan 0.000 0.590 40 E N 3.943 123.784 120.200 -0.598 0.000 2.627 40 E HA -0.280 4.184 4.350 0.190 0.000 0.249 40 E C -0.774 175.565 176.600 -0.434 0.000 1.012 40 E CA 2.978 59.039 56.400 -0.565 0.000 1.272 40 E CB -0.475 28.782 29.700 -0.739 0.000 1.200 40 E HN 0.714 nan 8.360 nan 0.000 0.495 41 L N -0.020 120.855 121.223 -0.580 0.000 2.485 41 L HA 0.454 4.908 4.340 0.190 0.000 0.260 41 L C -1.275 175.563 176.870 -0.052 0.000 0.998 41 L CA -0.421 54.286 54.840 -0.222 0.000 0.883 41 L CB 1.761 43.728 42.059 -0.153 0.000 1.196 41 L HN 0.039 nan 8.230 nan 0.000 0.443 42 S N 2.018 117.742 115.700 0.041 0.000 2.441 42 S HA 0.406 4.990 4.470 0.190 0.000 0.187 42 S C -0.126 174.519 174.600 0.075 0.000 0.917 42 S CA -0.556 57.718 58.200 0.124 0.000 1.078 42 S CB 1.385 64.754 63.200 0.281 0.000 1.379 42 S HN 0.605 nan 8.310 nan 0.000 0.399 43 A N 1.703 124.549 122.820 0.043 0.000 2.386 43 A HA 0.810 5.244 4.320 0.190 0.000 0.248 43 A C 1.302 178.903 177.584 0.030 0.000 1.082 43 A CA 0.644 52.700 52.037 0.033 0.000 0.789 43 A CB -0.560 18.453 19.000 0.021 0.000 1.025 43 A HN 1.897 nan 8.150 nan 0.000 0.490 44 G N 1.802 110.619 108.800 0.029 0.000 2.581 44 G HA2 -0.204 3.871 3.960 0.190 0.000 0.289 44 G HA3 -0.204 3.871 3.960 0.190 0.000 0.289 44 G C 0.606 175.508 174.900 0.002 0.000 1.303 44 G CA 1.131 46.242 45.100 0.017 0.000 0.931 44 G HN 2.464 nan 8.290 nan 0.000 0.555 45 D N -2.548 117.835 120.400 -0.028 0.000 2.987 45 D HA -0.285 4.469 4.640 0.190 0.000 0.192 45 D C 0.530 176.802 176.300 -0.045 0.000 1.174 45 D CA 3.037 57.007 54.000 -0.050 0.000 0.925 45 D CB -1.530 39.249 40.800 -0.034 0.000 0.967 45 D HN 1.800 nan 8.370 nan 0.000 0.376 46 T N -0.727 113.816 114.554 -0.018 0.000 2.952 46 T HA 0.506 4.970 4.350 0.190 0.000 0.305 46 T C -1.510 173.199 174.700 0.015 0.000 1.064 46 T CA -0.918 61.175 62.100 -0.011 0.000 1.008 46 T CB 1.461 70.325 68.868 -0.007 0.000 1.078 46 T HN 0.315 nan 8.240 nan 0.000 0.459 47 L N 5.983 127.213 121.223 0.012 0.000 2.322 47 L HA 0.832 5.286 4.340 0.190 0.000 0.281 47 L C -1.129 175.743 176.870 0.003 0.000 1.014 47 L CA -0.504 54.358 54.840 0.038 0.000 0.815 47 L CB 1.646 43.749 42.059 0.074 0.000 1.247 47 L HN 0.491 nan 8.230 nan 0.000 0.421 48 V N 5.860 125.786 119.914 0.020 0.000 2.439 48 V HA 0.520 4.754 4.120 0.190 0.000 0.282 48 V C -0.260 175.840 176.094 0.011 0.000 1.039 48 V CA -0.484 61.820 62.300 0.006 0.000 0.913 48 V CB 1.256 33.098 31.823 0.032 0.000 0.983 48 V HN 0.739 nan 8.190 nan 0.000 0.460 49 L N 4.467 125.679 121.223 -0.018 0.000 2.381 49 L HA 0.609 5.063 4.340 0.190 0.000 0.268 49 L C -0.427 176.476 176.870 0.055 0.000 0.997 49 L CA -0.458 54.386 54.840 0.007 0.000 0.818 49 L CB 1.888 43.909 42.059 -0.064 0.000 1.310 49 L HN 0.659 nan 8.230 nan 0.000 0.416 50 K N 4.252 124.736 120.400 0.140 0.000 2.334 50 K HA 0.490 4.924 4.320 0.190 0.000 0.265 50 K C -1.039 175.726 176.600 0.275 0.000 1.039 50 K CA -0.688 55.717 56.287 0.198 0.000 0.920 50 K CB 0.607 33.237 32.500 0.217 0.000 1.160 50 K HN 0.508 nan 8.250 nan 0.000 0.451 51 L N 3.127 124.487 121.223 0.228 0.000 2.476 51 L HA 0.029 4.483 4.340 0.190 0.000 0.264 51 L C 1.430 178.490 176.870 0.317 0.000 1.224 51 L CA 0.679 55.668 54.840 0.249 0.000 0.821 51 L CB 0.426 42.616 42.059 0.217 0.000 1.101 51 L HN 0.707 nan 8.230 nan 0.000 0.488 52 E N 0.395 120.787 120.200 0.320 0.000 2.463 52 E HA -0.191 4.273 4.350 0.190 0.000 0.201 52 E C 0.877 177.622 176.600 0.242 0.000 1.045 52 E CA 0.835 57.424 56.400 0.314 0.000 0.872 52 E CB -0.097 29.764 29.700 0.267 0.000 0.797 52 E HN 0.588 nan 8.360 nan 0.000 0.538 53 N N -0.297 118.556 118.700 0.256 0.000 2.457 53 N HA -0.021 4.833 4.740 0.190 0.000 0.180 53 N C 1.268 176.966 175.510 0.313 0.000 1.050 53 N CA 0.948 54.178 53.050 0.301 0.000 0.906 53 N CB 0.404 39.110 38.487 0.365 0.000 0.968 53 N HN 0.273 nan 8.380 nan 0.000 0.445 54 G N -1.176 107.775 108.800 0.250 0.000 2.241 54 G HA2 -0.309 3.765 3.960 0.190 0.000 0.244 54 G HA3 -0.309 3.765 3.960 0.190 0.000 0.244 54 G C -0.227 174.729 174.900 0.093 0.000 0.998 54 G CA -0.245 44.937 45.100 0.136 0.000 0.621 54 G HN 0.300 nan 8.290 nan 0.000 0.519 55 Y N 1.938 122.289 120.300 0.084 0.000 2.497 55 Y HA 0.336 5.000 4.550 0.190 0.000 0.334 55 Y C 1.235 177.167 175.900 0.054 0.000 1.199 55 Y CA 0.401 58.538 58.100 0.062 0.000 1.425 55 Y CB 0.362 38.856 38.460 0.057 0.000 1.291 55 Y HN 0.248 nan 8.280 nan 0.000 0.562 56 N N 3.556 122.350 118.700 0.157 0.000 2.479 56 N HA 0.512 5.366 4.740 0.190 0.000 0.285 56 N C -1.040 174.509 175.510 0.064 0.000 1.075 56 N CA -0.434 52.670 53.050 0.090 0.000 0.967 56 N CB 1.041 39.555 38.487 0.044 0.000 1.137 56 N HN 0.415 nan 8.380 nan 0.000 0.472 57 I N 0.146 120.715 120.570 -0.001 0.000 2.892 57 I HA 0.468 4.753 4.170 0.190 0.000 0.306 57 I C 0.242 176.289 176.117 -0.116 0.000 1.078 57 I CA -0.932 60.317 61.300 -0.085 0.000 1.032 57 I CB 2.268 40.139 38.000 -0.214 0.000 1.229 57 I HN 0.478 nan 8.210 nan 0.000 0.435 58 G N 4.851 113.572 108.800 -0.132 0.000 2.470 58 G HA2 0.666 4.740 3.960 0.190 0.000 0.320 58 G HA3 0.666 4.740 3.960 0.190 0.000 0.320 58 G C -1.034 173.782 174.900 -0.142 0.000 1.245 58 G CA -0.243 44.794 45.100 -0.105 0.000 0.935 58 G HN 0.237 nan 8.290 nan 0.000 0.476 59 I N 2.064 122.565 120.570 -0.114 0.000 2.410 59 I HA 0.358 4.642 4.170 0.190 0.000 0.286 59 I C 0.650 176.740 176.117 -0.045 0.000 1.009 59 I CA -1.385 59.861 61.300 -0.089 0.000 1.111 59 I CB 1.283 39.231 38.000 -0.087 0.000 1.262 59 I HN 0.569 nan 8.210 nan 0.000 0.443 60 A N 7.127 129.926 122.820 -0.035 0.000 2.473 60 A HA 0.259 4.693 4.320 0.190 0.000 0.282 60 A C 1.494 179.030 177.584 -0.080 0.000 1.163 60 A CA -0.178 51.830 52.037 -0.049 0.000 0.827 60 A CB -0.067 18.911 19.000 -0.036 0.000 1.098 60 A HN 0.850 nan 8.150 nan 0.000 0.515 61 L N 1.789 122.932 121.223 -0.132 0.000 2.040 61 L HA -0.360 4.094 4.340 0.190 0.000 0.228 61 L C 2.564 179.269 176.870 -0.275 0.000 1.092 61 L CA 2.553 57.221 54.840 -0.287 0.000 0.805 61 L CB -0.883 40.879 42.059 -0.496 0.000 0.905 61 L HN 0.863 nan 8.230 nan 0.000 0.443 62 E N 0.408 120.482 120.200 -0.211 0.000 2.095 62 E HA -0.320 4.144 4.350 0.190 0.000 0.212 62 E C 1.943 178.485 176.600 -0.096 0.000 1.044 62 E CA 2.024 58.336 56.400 -0.147 0.000 0.857 62 E CB -0.371 29.272 29.700 -0.094 0.000 0.764 62 E HN 0.556 nan 8.360 nan 0.000 0.462 63 K N 0.296 120.658 120.400 -0.063 0.000 2.442 63 K HA -0.015 4.420 4.320 0.190 0.000 0.198 63 K C 0.552 177.150 176.600 -0.004 0.000 1.042 63 K CA 0.228 56.501 56.287 -0.023 0.000 0.958 63 K CB 0.044 32.543 32.500 -0.002 0.000 0.766 63 K HN 0.130 nan 8.250 nan 0.000 0.474 64 I N 2.034 122.595 120.570 -0.015 0.000 2.618 64 I HA -0.059 4.225 4.170 0.190 0.000 0.284 64 I C 1.196 177.341 176.117 0.047 0.000 1.146 64 I CA 0.675 61.999 61.300 0.039 0.000 1.425 64 I CB 0.830 38.882 38.000 0.085 0.000 1.383 64 I HN 0.160 nan 8.210 nan 0.000 0.562 65 R N 5.443 125.976 120.500 0.054 0.000 2.369 65 R HA 0.296 4.751 4.340 0.190 0.000 0.210 65 R C 0.096 176.428 176.300 0.052 0.000 0.881 65 R CA 0.116 56.243 56.100 0.045 0.000 1.031 65 R CB 0.649 30.965 30.300 0.026 0.000 1.184 65 R HN 0.548 nan 8.270 nan 0.000 0.581 66 R N 0.293 120.827 120.500 0.056 0.000 2.535 66 R HA 0.524 4.978 4.340 0.190 0.000 0.274 66 R C -1.081 175.245 176.300 0.044 0.000 1.090 66 R CA -0.400 55.726 56.100 0.043 0.000 0.930 66 R CB 2.306 32.618 30.300 0.020 0.000 1.223 66 R HN -0.094 nan 8.270 nan 0.000 0.441 67 I N 2.487 123.077 120.570 0.033 0.000 2.468 67 I HA 0.299 4.584 4.170 0.190 0.000 0.284 67 I C -0.572 175.535 176.117 -0.016 0.000 1.038 67 I CA -0.470 60.837 61.300 0.012 0.000 1.083 67 I CB 1.980 39.991 38.000 0.017 0.000 1.223 67 I HN 0.449 nan 8.210 nan 0.000 0.443 68 E N 5.415 125.595 120.200 -0.032 0.000 2.210 68 E HA 0.465 4.929 4.350 0.190 0.000 0.266 68 E C -1.051 175.519 176.600 -0.050 0.000 0.883 68 E CA -0.905 55.474 56.400 -0.034 0.000 0.761 68 E CB 3.395 33.078 29.700 -0.029 0.000 1.156 68 E HN 0.210 nan 8.360 nan 0.000 0.412 69 V N 4.859 124.755 119.914 -0.031 0.000 2.432 69 V HA 0.061 4.295 4.120 0.190 0.000 0.271 69 V C 1.033 177.131 176.094 0.006 0.000 1.046 69 V CA 0.200 62.489 62.300 -0.018 0.000 0.945 69 V CB 0.585 32.410 31.823 0.004 0.000 0.992 69 V HN 0.725 nan 8.190 nan 0.000 0.471 70 L N 2.908 124.143 121.223 0.019 0.000 2.121 70 L HA 0.296 4.750 4.340 0.190 0.000 0.200 70 L C 1.179 178.131 176.870 0.137 0.000 1.077 70 L CA 0.990 55.881 54.840 0.086 0.000 0.766 70 L CB 0.168 42.309 42.059 0.137 0.000 0.931 70 L HN 0.630 nan 8.230 nan 0.000 0.452 71 E N -0.967 119.360 120.200 0.212 0.000 2.320 71 E HA 0.380 4.845 4.350 0.190 0.000 0.264 71 E C -0.899 175.796 176.600 0.159 0.000 0.923 71 E CA -0.848 55.653 56.400 0.168 0.000 0.796 71 E CB 2.333 32.127 29.700 0.158 0.000 1.262 71 E HN -0.131 nan 8.360 nan 0.000 0.428 72 R N -0.061 120.512 120.500 0.122 0.000 2.527 72 R HA 0.534 4.988 4.340 0.190 0.000 0.243 72 R C -0.998 175.386 176.300 0.140 0.000 1.206 72 R CA -0.228 55.939 56.100 0.111 0.000 1.134 72 R CB 0.795 31.139 30.300 0.073 0.000 1.347 72 R HN 0.475 nan 8.270 nan 0.000 0.580 73 A N 1.983 124.873 122.820 0.117 0.000 2.545 73 A HA 0.115 4.549 4.320 0.190 0.000 0.297 73 A C 0.415 178.051 177.584 0.087 0.000 1.340 73 A CA 0.048 52.157 52.037 0.120 0.000 1.016 73 A CB -0.422 18.634 19.000 0.094 0.000 1.122 73 A HN 0.712 nan 8.150 nan 0.000 0.537 74 K N 2.123 122.576 120.400 0.089 0.000 2.293 74 K HA -0.143 4.291 4.320 0.190 0.000 0.204 74 K C 1.110 177.729 176.600 0.032 0.000 1.045 74 K CA 0.897 57.214 56.287 0.050 0.000 0.933 74 K CB -1.118 31.401 32.500 0.032 0.000 0.736 74 K HN 0.877 nan 8.250 nan 0.000 0.463 75 V N 2.490 122.426 119.914 0.037 0.000 3.178 75 V HA -0.303 3.931 4.120 0.190 0.000 0.282 75 V C 0.671 176.778 176.094 0.021 0.000 1.226 75 V CA 1.481 63.800 62.300 0.031 0.000 1.314 75 V CB -0.725 31.123 31.823 0.041 0.000 0.775 75 V HN 0.354 nan 8.190 nan 0.000 0.409 76 K N 2.802 123.209 120.400 0.011 0.000 2.712 76 K HA 0.438 4.872 4.320 0.190 0.000 0.311 76 K C -0.580 176.014 176.600 -0.010 0.000 1.218 76 K CA 0.119 56.407 56.287 0.002 0.000 0.987 76 K CB -0.827 31.672 32.500 -0.001 0.000 3.372 76 K HN 0.528 nan 8.250 nan 0.000 1.126 77 P HA -0.323 nan 4.420 nan 0.000 0.251 77 P C -0.940 176.328 177.300 -0.053 0.000 0.764 77 P CA 2.283 65.358 63.100 -0.041 0.000 1.085 77 P CB -0.122 31.553 31.700 -0.042 0.000 0.796 78 E N -2.571 117.595 120.200 -0.057 0.000 6.582 78 E HA -0.057 4.407 4.350 0.190 0.000 0.193 78 E C -1.594 174.939 176.600 -0.111 0.000 1.234 78 E CA 0.379 56.740 56.400 -0.065 0.000 1.476 78 E CB -1.326 28.353 29.700 -0.035 0.000 0.955 78 E HN 0.046 nan 8.360 nan 0.000 0.300 79 V N 5.256 125.083 119.914 -0.144 0.000 2.715 79 V HA 0.807 5.041 4.120 0.190 0.000 0.310 79 V C 0.103 176.046 176.094 -0.252 0.000 1.054 79 V CA -0.104 62.015 62.300 -0.300 0.000 0.928 79 V CB 1.888 33.492 31.823 -0.366 0.000 1.007 79 V HN 0.751 nan 8.190 nan 0.000 0.437 80 H N 1.234 120.140 119.070 -0.272 0.000 2.679 80 H HA 0.818 5.488 4.556 0.190 0.000 0.367 80 H C -1.629 173.494 175.328 -0.343 0.000 1.162 80 H CA -1.365 54.597 56.048 -0.143 0.000 1.181 80 H CB 1.187 30.924 29.762 -0.041 0.000 1.693 80 H HN 0.322 nan 8.280 nan 0.000 0.538 81 F N -0.006 120.056 119.950 0.187 0.000 2.538 81 F HA 0.315 4.957 4.527 0.191 0.000 0.325 81 F C 0.126 175.982 175.800 0.093 0.000 1.066 81 F CA -1.223 56.844 58.000 0.111 0.000 0.946 81 F CB 1.511 40.540 39.000 0.048 0.000 1.199 81 F HN 0.476 nan 8.300 nan 0.000 0.473 82 E N 1.411 121.744 120.200 0.222 0.000 2.159 82 E HA 0.204 4.668 4.350 0.190 0.000 0.272 82 E C 0.899 177.547 176.600 0.080 0.000 1.138 82 E CA 0.058 56.524 56.400 0.110 0.000 0.915 82 E CB 0.665 30.402 29.700 0.062 0.000 1.028 82 E HN 0.753 nan 8.360 nan 0.000 0.423 83 A N 5.061 127.914 122.820 0.054 0.000 1.882 83 A HA -0.207 4.227 4.320 0.190 0.000 0.220 83 A C 1.064 178.648 177.584 -0.001 0.000 1.253 83 A CA 1.289 53.339 52.037 0.022 0.000 0.664 83 A CB -0.301 18.703 19.000 0.007 0.000 0.838 83 A HN 0.576 nan 8.150 nan 0.000 0.460 84 L N -1.069 120.154 121.223 0.001 0.000 2.304 84 L HA 0.696 5.150 4.340 0.190 0.000 0.268 84 L C -0.207 176.665 176.870 0.004 0.000 1.010 84 L CA -0.859 53.984 54.840 0.005 0.000 0.813 84 L CB 1.688 43.749 42.059 0.004 0.000 1.315 84 L HN 0.629 nan 8.230 nan 0.000 0.445 85 I N -1.999 118.577 120.570 0.011 0.000 3.095 85 I HA 0.386 4.671 4.170 0.190 0.000 0.310 85 I C -0.813 175.311 176.117 0.012 0.000 1.196 85 I CA -1.042 60.252 61.300 -0.011 0.000 0.985 85 I CB 2.089 40.042 38.000 -0.078 0.000 1.250 85 I HN 0.502 nan 8.210 nan 0.000 0.446 86 E N 2.651 122.850 120.200 -0.001 0.000 2.498 86 E HA 0.185 4.649 4.350 0.190 0.000 0.252 86 E C 0.195 176.811 176.600 0.027 0.000 1.025 86 E CA -0.021 56.384 56.400 0.009 0.000 0.938 86 E CB -0.121 29.578 29.700 -0.001 0.000 0.947 86 E HN 0.833 nan 8.360 nan 0.000 0.478 87 G N 3.415 112.239 108.800 0.040 0.000 2.606 87 G HA2 0.194 4.268 3.960 0.190 0.000 0.252 87 G HA3 0.194 4.268 3.960 0.190 0.000 0.252 87 G C -0.288 174.637 174.900 0.041 0.000 1.206 87 G CA -0.759 44.375 45.100 0.058 0.000 0.861 87 G HN 0.484 nan 8.290 nan 0.000 0.561 88 K N 1.058 121.487 120.400 0.049 0.000 2.118 88 K HA 0.296 4.730 4.320 0.190 0.000 0.267 88 K C -2.401 174.209 176.600 0.017 0.000 0.991 88 K CA -1.383 54.923 56.287 0.033 0.000 0.916 88 K CB 1.380 33.906 32.500 0.044 0.000 1.041 88 K HN 0.212 nan 8.250 nan 0.000 0.455 89 P HA -0.075 nan 4.420 nan 0.000 0.264 89 P C 0.708 178.003 177.300 -0.008 0.000 1.183 89 P CA 0.868 63.968 63.100 -0.001 0.000 0.763 89 P CB 0.481 32.180 31.700 -0.001 0.000 0.807 90 G N 1.787 110.575 108.800 -0.020 0.000 2.377 90 G HA2 -0.284 3.790 3.960 0.190 0.000 0.250 90 G HA3 -0.284 3.790 3.960 0.190 0.000 0.250 90 G C 0.180 175.048 174.900 -0.053 0.000 1.039 90 G CA -0.059 45.019 45.100 -0.036 0.000 0.625 90 G HN 0.482 nan 8.290 nan 0.000 0.526 91 L N 1.933 123.135 121.223 -0.035 0.000 2.461 91 L HA 0.336 4.790 4.340 0.190 0.000 0.272 91 L C -1.526 175.304 176.870 -0.067 0.000 1.197 91 L CA -1.616 53.200 54.840 -0.039 0.000 0.836 91 L CB 0.289 42.346 42.059 -0.004 0.000 1.105 91 L HN 0.031 nan 8.230 nan 0.000 0.477 92 P HA 0.119 nan 4.420 nan 0.000 0.274 92 P C -1.018 176.282 177.300 -0.000 0.000 1.237 92 P CA -0.502 62.533 63.100 -0.108 0.000 0.793 92 P CB 0.566 32.201 31.700 -0.108 0.000 0.977 93 E N 0.653 120.874 120.200 0.035 0.000 2.227 93 E HA 0.363 4.827 4.350 0.190 0.000 0.282 93 E C -0.712 175.931 176.600 0.071 0.000 1.015 93 E CA -0.353 56.075 56.400 0.045 0.000 0.823 93 E CB 0.998 30.724 29.700 0.042 0.000 1.081 93 E HN 0.075 nan 8.360 nan 0.000 0.396 94 V N 2.717 122.647 119.914 0.028 0.000 2.569 94 V HA 0.269 4.503 4.120 0.190 0.000 0.301 94 V C -0.171 175.915 176.094 -0.013 0.000 1.044 94 V CA -0.797 61.512 62.300 0.014 0.000 0.874 94 V CB 2.213 34.030 31.823 -0.010 0.000 1.002 94 V HN 0.581 nan 8.190 nan 0.000 0.424 95 T N 5.965 120.518 114.554 -0.002 0.000 2.795 95 T HA 0.622 5.086 4.350 0.190 0.000 0.282 95 T C -0.105 174.595 174.700 0.000 0.000 0.980 95 T CA -0.133 61.962 62.100 -0.008 0.000 1.012 95 T CB 0.985 69.857 68.868 0.006 0.000 0.936 95 T HN 0.423 nan 8.240 nan 0.000 0.457 96 I N 4.212 124.780 120.570 -0.005 0.000 2.337 96 I HA 0.330 4.615 4.170 0.190 0.000 0.285 96 I C 0.029 176.253 176.117 0.179 0.000 1.041 96 I CA -0.566 60.776 61.300 0.071 0.000 1.199 96 I CB 0.675 38.716 38.000 0.069 0.000 1.370 96 I HN 0.475 nan 8.210 nan 0.000 0.470 97 I N 5.652 126.311 120.570 0.148 0.000 2.452 97 I HA 0.152 4.436 4.170 0.190 0.000 0.287 97 I C 1.106 177.325 176.117 0.170 0.000 1.079 97 I CA -0.008 61.373 61.300 0.134 0.000 1.387 97 I CB 0.724 38.745 38.000 0.036 0.000 1.404 97 I HN 0.590 nan 8.210 nan 0.000 0.522 98 G N 3.694 112.622 108.800 0.213 0.000 2.356 98 G HA2 0.250 4.324 3.960 0.190 0.000 0.300 98 G HA3 0.250 4.324 3.960 0.190 0.000 0.300 98 G C 0.465 175.248 174.900 -0.195 0.000 1.107 98 G CA -0.247 44.737 45.100 -0.193 0.000 0.960 98 G HN 0.674 nan 8.290 nan 0.000 0.418 99 T N 1.082 115.551 114.554 -0.142 0.000 3.105 99 T HA 0.362 4.826 4.350 0.190 0.000 0.253 99 T C 1.793 176.488 174.700 -0.009 0.000 1.047 99 T CA 0.918 63.018 62.100 -0.002 0.000 0.944 99 T CB 0.118 68.978 68.868 -0.015 0.000 1.016 99 T HN 1.310 nan 8.240 nan 0.000 0.544 100 G N 0.937 109.666 108.800 -0.118 0.000 2.231 100 G HA2 -0.121 3.953 3.960 0.190 0.000 0.206 100 G HA3 -0.121 3.953 3.960 0.190 0.000 0.206 100 G C 0.522 175.393 174.900 -0.049 0.000 0.996 100 G CA -0.387 44.660 45.100 -0.089 0.000 0.645 100 G HN 0.693 nan 8.290 nan 0.000 0.498 101 G N 1.457 110.215 108.800 -0.069 0.000 2.741 101 G HA2 0.506 4.581 3.960 0.190 0.000 0.301 101 G HA3 0.506 4.581 3.960 0.190 0.000 0.301 101 G C 0.496 175.366 174.900 -0.050 0.000 0.834 101 G CA 1.053 46.149 45.100 -0.008 0.000 1.683 101 G HN 1.065 nan 8.290 nan 0.000 0.506 102 T N 1.376 115.909 114.554 -0.035 0.000 2.891 102 T HA 0.011 4.475 4.350 0.190 0.000 0.296 102 T C 1.203 175.909 174.700 0.011 0.000 1.025 102 T CA 0.204 62.284 62.100 -0.035 0.000 1.149 102 T CB 0.040 68.912 68.868 0.007 0.000 1.007 102 T HN 0.341 nan 8.240 nan 0.000 0.528 103 I N 3.689 124.284 120.570 0.043 0.000 3.974 103 I HA 0.475 4.759 4.170 0.190 0.000 0.334 103 I C 0.720 176.888 176.117 0.086 0.000 1.437 103 I CA -0.315 61.031 61.300 0.076 0.000 1.113 103 I CB -0.151 37.916 38.000 0.112 0.000 1.063 103 I HN 0.804 nan 8.210 nan 0.000 0.400 104 A N 0.367 123.234 122.820 0.079 0.000 2.569 104 A HA 0.764 5.198 4.320 0.190 0.000 0.292 104 A C -0.964 176.652 177.584 0.054 0.000 1.032 104 A CA -0.424 51.655 52.037 0.069 0.000 0.669 104 A CB 1.090 20.142 19.000 0.086 0.000 1.290 104 A HN 0.071 nan 8.150 nan 0.000 0.422 105 S N -0.062 115.660 115.700 0.037 0.000 2.565 105 S HA 0.780 5.364 4.470 0.190 0.000 0.269 105 S C -0.812 173.806 174.600 0.030 0.000 1.153 105 S CA -1.072 57.149 58.200 0.035 0.000 0.835 105 S CB 1.431 64.645 63.200 0.022 0.000 1.122 105 S HN 0.890 nan 8.310 nan 0.000 0.462 106 R N 0.629 121.164 120.500 0.058 0.000 2.691 106 R HA 0.778 5.232 4.340 0.190 0.000 0.259 106 R C -0.746 175.592 176.300 0.063 0.000 1.048 106 R CA -0.979 55.169 56.100 0.080 0.000 1.086 106 R CB 1.286 31.652 30.300 0.110 0.000 1.166 106 R HN 0.782 nan 8.270 nan 0.000 0.526 107 I N 0.047 120.624 120.570 0.011 0.000 2.586 107 I HA 0.184 4.468 4.170 0.190 0.000 0.288 107 I C -1.383 174.619 176.117 -0.191 0.000 1.147 107 I CA -0.636 60.543 61.300 -0.202 0.000 1.047 107 I CB 2.210 39.929 38.000 -0.468 0.000 1.244 107 I HN 0.526 nan 8.210 nan 0.000 0.429 108 D N 6.750 127.104 120.400 -0.077 0.000 2.402 108 D HA 0.097 4.851 4.640 0.190 0.000 0.235 108 D C 0.495 176.764 176.300 -0.052 0.000 1.226 108 D CA 0.164 54.195 54.000 0.052 0.000 0.918 108 D CB 0.488 41.382 40.800 0.156 0.000 1.043 108 D HN 0.564 nan 8.370 nan 0.000 0.506 109 Y N 1.944 122.251 120.300 0.010 0.000 2.224 109 Y HA -0.167 4.497 4.550 0.190 0.000 0.289 109 Y C 2.281 178.163 175.900 -0.030 0.000 1.146 109 Y CA 1.136 59.227 58.100 -0.015 0.000 1.182 109 Y CB -0.029 38.424 38.460 -0.011 0.000 0.983 109 Y HN 0.538 nan 8.280 nan 0.000 0.524 110 E N -1.609 118.658 120.200 0.112 0.000 2.502 110 E HA -0.023 4.441 4.350 0.190 0.000 0.194 110 E C 0.990 177.563 176.600 -0.045 0.000 1.062 110 E CA 1.267 57.670 56.400 0.006 0.000 0.867 110 E CB -0.218 29.460 29.700 -0.036 0.000 0.888 110 E HN 0.307 nan 8.360 nan 0.000 0.510 111 T N -0.574 113.972 114.554 -0.014 0.000 3.026 111 T HA 0.261 4.725 4.350 0.190 0.000 0.245 111 T C 1.342 176.020 174.700 -0.036 0.000 1.004 111 T CA 0.501 62.588 62.100 -0.021 0.000 1.069 111 T CB 0.806 69.684 68.868 0.017 0.000 1.005 111 T HN 0.428 nan 8.240 nan 0.000 0.472 112 G N 1.651 110.408 108.800 -0.070 0.000 2.176 112 G HA2 -0.039 4.035 3.960 0.190 0.000 0.232 112 G HA3 -0.039 4.035 3.960 0.190 0.000 0.232 112 G C 0.229 175.028 174.900 -0.167 0.000 0.986 112 G CA -0.068 44.969 45.100 -0.105 0.000 0.643 112 G HN 0.879 nan 8.290 nan 0.000 0.522 113 A N -0.480 122.209 122.820 -0.218 0.000 2.322 113 A HA 0.787 5.221 4.320 0.190 0.000 0.269 113 A C 0.085 177.348 177.584 -0.536 0.000 1.094 113 A CA 0.135 51.935 52.037 -0.396 0.000 0.807 113 A CB 1.491 20.176 19.000 -0.526 0.000 1.047 113 A HN 1.165 nan 8.150 nan 0.000 0.487 114 V N 2.280 121.855 119.914 -0.566 0.000 2.443 114 V HA 0.321 4.555 4.120 0.190 0.000 0.293 114 V C -1.463 174.384 176.094 -0.412 0.000 1.021 114 V CA -0.258 61.794 62.300 -0.413 0.000 0.848 114 V CB 0.695 32.384 31.823 -0.224 0.000 0.998 114 V HN 0.748 nan 8.190 nan 0.000 0.424 115 Y N 5.347 125.633 120.300 -0.023 0.000 2.330 115 Y HA 0.516 5.180 4.550 0.190 0.000 0.336 115 Y C -2.248 173.651 175.900 -0.001 0.000 1.036 115 Y CA -3.000 55.100 58.100 0.000 0.000 1.125 115 Y CB 1.282 39.752 38.460 0.015 0.000 1.194 115 Y HN 0.439 nan 8.280 nan 0.000 0.469 116 P HA 0.212 nan 4.420 nan 0.000 0.271 116 P C -0.986 176.377 177.300 0.104 0.000 1.216 116 P CA -0.022 63.137 63.100 0.098 0.000 0.776 116 P CB 0.842 32.588 31.700 0.076 0.000 0.881 117 A N 2.420 125.294 122.820 0.090 0.000 2.350 117 A HA 0.686 5.120 4.320 0.190 0.000 0.324 117 A C -0.812 176.908 177.584 0.226 0.000 1.118 117 A CA -0.142 51.946 52.037 0.085 0.000 0.783 117 A CB 0.410 19.407 19.000 -0.005 0.000 1.236 117 A HN 0.535 nan 8.150 nan 0.000 0.457 118 F N 0.720 120.667 119.950 -0.006 0.000 3.031 118 F HA 0.202 4.843 4.527 0.190 0.000 0.365 118 F C 0.701 176.522 175.800 0.035 0.000 1.128 118 F CA 0.186 58.199 58.000 0.021 0.000 1.068 118 F CB -0.015 39.001 39.000 0.026 0.000 1.280 118 F HN 0.486 nan 8.300 nan 0.000 0.529 119 T N 0.644 115.211 114.554 0.021 0.000 2.856 119 T HA 0.362 4.826 4.350 0.190 0.000 0.306 119 T C 1.546 176.222 174.700 -0.041 0.000 1.062 119 T CA 0.575 62.657 62.100 -0.030 0.000 1.083 119 T CB 1.377 70.258 68.868 0.023 0.000 0.984 119 T HN 0.230 nan 8.240 nan 0.000 0.542 120 A N 1.205 124.013 122.820 -0.019 0.000 1.929 120 A HA -0.053 4.381 4.320 0.190 0.000 0.216 120 A C 2.200 179.746 177.584 -0.063 0.000 1.176 120 A CA 1.644 53.723 52.037 0.070 0.000 0.628 120 A CB -0.623 18.419 19.000 0.070 0.000 0.816 120 A HN 0.979 nan 8.150 nan 0.000 0.444 121 E N 0.099 120.267 120.200 -0.053 0.000 2.051 121 E HA -0.238 4.226 4.350 0.190 0.000 0.192 121 E C 1.885 178.444 176.600 -0.068 0.000 0.991 121 E CA 1.535 57.901 56.400 -0.057 0.000 0.799 121 E CB -0.161 29.602 29.700 0.105 0.000 0.748 121 E HN 0.740 nan 8.360 nan 0.000 0.449 122 E N 0.407 120.552 120.200 -0.091 0.000 2.077 122 E HA -0.172 4.292 4.350 0.190 0.000 0.193 122 E C 2.333 178.915 176.600 -0.031 0.000 0.989 122 E CA 0.954 57.251 56.400 -0.172 0.000 0.800 122 E CB -0.087 29.450 29.700 -0.272 0.000 0.746 122 E HN 0.356 nan 8.360 nan 0.000 0.452 123 L N 0.510 121.772 121.223 0.065 0.000 2.131 123 L HA -0.169 4.285 4.340 0.190 0.000 0.210 123 L C 2.526 179.599 176.870 0.339 0.000 1.092 123 L CA 0.899 55.874 54.840 0.224 0.000 0.759 123 L CB -0.463 41.794 42.059 0.331 0.000 0.903 123 L HN 0.165 nan 8.230 nan 0.000 0.435 124 A N 0.093 122.949 122.820 0.060 0.000 1.897 124 A HA -0.204 4.231 4.320 0.190 0.000 0.215 124 A C 2.257 179.822 177.584 -0.033 0.000 1.181 124 A CA 1.473 53.381 52.037 -0.215 0.000 0.620 124 A CB -0.300 18.188 19.000 -0.853 0.000 0.821 124 A HN 0.178 nan 8.150 nan 0.000 0.443 125 K N 0.103 120.478 120.400 -0.042 0.000 2.360 125 K HA 0.080 4.514 4.320 0.190 0.000 0.201 125 K C 1.478 178.096 176.600 0.030 0.000 1.046 125 K CA 1.448 57.733 56.287 -0.003 0.000 0.945 125 K CB -0.287 32.212 32.500 -0.001 0.000 0.750 125 K HN 0.365 nan 8.250 nan 0.000 0.464 126 A N -0.993 121.859 122.820 0.054 0.000 2.013 126 A HA 0.284 4.718 4.320 0.190 0.000 0.204 126 A C 0.369 178.010 177.584 0.095 0.000 1.262 126 A CA 0.117 52.195 52.037 0.068 0.000 0.800 126 A CB 0.421 19.459 19.000 0.062 0.000 0.909 126 A HN 0.162 nan 8.150 nan 0.000 0.472 127 L N 0.087 121.397 121.223 0.146 0.000 2.783 127 L HA 0.346 4.801 4.340 0.190 0.000 0.265 127 L C -2.139 174.865 176.870 0.224 0.000 1.398 127 L CA -1.018 53.914 54.840 0.154 0.000 0.802 127 L CB 1.343 43.476 42.059 0.123 0.000 1.126 127 L HN 0.001 nan 8.230 nan 0.000 0.529 128 P HA -0.265 nan 4.420 nan 0.000 0.219 128 P C 1.178 178.599 177.300 0.201 0.000 1.158 128 P CA 1.489 64.714 63.100 0.209 0.000 0.895 128 P CB 0.375 32.140 31.700 0.109 0.000 0.792 129 E N -0.600 119.671 120.200 0.118 0.000 2.164 129 E HA -0.235 4.229 4.350 0.190 0.000 0.206 129 E C 1.916 178.538 176.600 0.037 0.000 1.032 129 E CA 1.751 58.193 56.400 0.071 0.000 0.832 129 E CB -1.107 28.622 29.700 0.048 0.000 0.742 129 E HN 0.476 nan 8.360 nan 0.000 0.460 130 I N -2.890 117.675 120.570 -0.009 0.000 2.406 130 I HA -0.087 4.197 4.170 0.190 0.000 0.249 130 I C 1.490 177.475 176.117 -0.220 0.000 1.122 130 I CA 1.006 62.213 61.300 -0.155 0.000 1.431 130 I CB -0.391 37.433 38.000 -0.293 0.000 1.087 130 I HN -0.112 nan 8.210 nan 0.000 0.424 131 F N 1.750 121.705 119.950 0.008 0.000 2.773 131 F HA 0.032 4.674 4.527 0.191 0.000 0.299 131 F C 2.049 177.853 175.800 0.007 0.000 1.204 131 F CA 0.670 58.673 58.000 0.005 0.000 1.454 131 F CB -0.270 38.732 39.000 0.003 0.000 1.117 131 F HN 0.155 nan 8.300 nan 0.000 0.590 132 E N -1.080 119.181 120.200 0.103 0.000 2.490 132 E HA 0.097 4.561 4.350 0.190 0.000 0.209 132 E C 2.041 178.661 176.600 0.033 0.000 0.971 132 E CA 0.395 56.839 56.400 0.072 0.000 0.988 132 E CB 0.421 30.161 29.700 0.067 0.000 1.029 132 E HN 0.259 nan 8.360 nan 0.000 0.496 133 V N 0.530 120.448 119.914 0.006 0.000 2.581 133 V HA 0.279 4.513 4.120 0.190 0.000 0.240 133 V C 0.890 176.981 176.094 -0.004 0.000 1.054 133 V CA 1.127 63.426 62.300 -0.001 0.000 1.076 133 V CB 0.394 32.208 31.823 -0.016 0.000 0.748 133 V HN 0.162 nan 8.190 nan 0.000 0.474 134 A N -0.570 122.232 122.820 -0.031 0.000 2.588 134 A HA 0.572 5.006 4.320 0.190 0.000 0.290 134 A C -1.151 176.407 177.584 -0.043 0.000 1.136 134 A CA -0.711 51.312 52.037 -0.024 0.000 0.681 134 A CB 0.700 19.695 19.000 -0.007 0.000 1.282 134 A HN 0.312 nan 8.150 nan 0.000 0.421 135 N N 0.103 118.797 118.700 -0.010 0.000 2.415 135 N HA 0.419 5.273 4.740 0.190 0.000 0.246 135 N C -0.957 174.539 175.510 -0.023 0.000 1.078 135 N CA -0.215 52.851 53.050 0.027 0.000 0.942 135 N CB 1.212 39.726 38.487 0.046 0.000 1.140 135 N HN 0.351 nan 8.380 nan 0.000 0.501 136 V N 3.475 123.325 119.914 -0.107 0.000 2.408 136 V HA 0.119 4.354 4.120 0.190 0.000 0.267 136 V C 0.194 176.280 176.094 -0.015 0.000 1.047 136 V CA -0.212 61.986 62.300 -0.169 0.000 0.937 136 V CB 0.503 32.008 31.823 -0.530 0.000 0.999 136 V HN 0.560 nan 8.190 nan 0.000 0.472 137 K N 6.837 127.214 120.400 -0.038 0.000 2.404 137 K HA 0.404 4.838 4.320 0.190 0.000 0.257 137 K C -2.777 173.763 176.600 -0.100 0.000 1.026 137 K CA -1.619 54.648 56.287 -0.033 0.000 0.951 137 K CB 1.542 34.035 32.500 -0.012 0.000 1.203 137 K HN 0.378 nan 8.250 nan 0.000 0.446 138 P HA 0.091 nan 4.420 nan 0.000 0.282 138 P C -1.152 175.991 177.300 -0.262 0.000 1.262 138 P CA -0.395 62.444 63.100 -0.435 0.000 0.773 138 P CB 0.672 31.870 31.700 -0.838 0.000 0.879 139 K N 3.888 124.235 120.400 -0.088 0.000 2.535 139 K HA 0.313 4.747 4.320 0.190 0.000 0.253 139 K C -0.985 175.727 176.600 0.187 0.000 0.953 139 K CA -0.930 55.376 56.287 0.030 0.000 0.863 139 K CB 0.650 33.161 32.500 0.018 0.000 1.111 139 K HN 0.237 nan 8.250 nan 0.000 0.431 140 L N 6.475 127.835 121.223 0.229 0.000 2.515 140 L HA 0.083 4.537 4.340 0.190 0.000 0.281 140 L C 0.341 177.232 176.870 0.034 0.000 1.131 140 L CA 0.163 55.148 54.840 0.242 0.000 0.905 140 L CB 0.196 42.402 42.059 0.246 0.000 1.246 140 L HN 0.834 nan 8.230 nan 0.000 0.463 141 L N 6.413 127.567 121.223 -0.114 0.000 2.084 141 L HA 0.314 4.768 4.340 0.190 0.000 0.202 141 L C -0.193 176.471 176.870 -0.344 0.000 1.074 141 L CA 1.317 55.938 54.840 -0.365 0.000 0.757 141 L CB -0.218 41.412 42.059 -0.715 0.000 0.918 141 L HN 0.660 nan 8.230 nan 0.000 0.444 142 F N -2.039 117.911 119.950 -0.000 0.000 2.656 142 F HA 0.252 4.893 4.527 0.190 0.000 0.326 142 F C -0.588 175.143 175.800 -0.114 0.000 1.109 142 F CA -1.995 55.981 58.000 -0.040 0.000 1.086 142 F CB -0.614 38.377 39.000 -0.015 0.000 1.324 142 F HN -0.040 nan 8.300 nan 0.000 0.511 143 N N 3.738 122.506 118.700 0.113 0.000 2.508 143 N HA 0.535 5.389 4.740 0.190 0.000 0.253 143 N C -1.210 174.211 175.510 -0.148 0.000 1.145 143 N CA 0.006 53.035 53.050 -0.035 0.000 0.973 143 N CB 0.325 38.771 38.487 -0.067 0.000 1.305 143 N HN 0.620 nan 8.380 nan 0.000 0.506 144 I N 2.953 123.427 120.570 -0.160 0.000 2.730 144 I HA 0.303 4.587 4.170 0.190 0.000 0.298 144 I C -0.406 175.622 176.117 -0.149 0.000 1.089 144 I CA -0.901 60.216 61.300 -0.305 0.000 1.041 144 I CB 2.088 39.836 38.000 -0.420 0.000 1.235 144 I HN 0.249 nan 8.210 nan 0.000 0.423 145 F N 2.779 122.663 119.950 -0.110 0.000 2.456 145 F HA 0.052 4.693 4.527 0.190 0.000 0.358 145 F C 1.764 177.528 175.800 -0.059 0.000 1.095 145 F CA -0.490 57.471 58.000 -0.065 0.000 1.216 145 F CB 1.235 40.212 39.000 -0.039 0.000 1.125 145 F HN 0.617 nan 8.300 nan 0.000 0.549 146 S N 1.142 116.965 115.700 0.204 0.000 2.400 146 S HA -0.238 4.346 4.470 0.190 0.000 0.232 146 S C 1.386 176.104 174.600 0.197 0.000 1.025 146 S CA 1.454 59.790 58.200 0.226 0.000 0.993 146 S CB -0.557 62.884 63.200 0.402 0.000 0.808 146 S HN 0.758 nan 8.310 nan 0.000 0.478 147 E N 2.371 122.672 120.200 0.169 0.000 2.068 147 E HA -0.195 4.269 4.350 0.190 0.000 0.207 147 E C 0.558 177.211 176.600 0.090 0.000 1.032 147 E CA 1.645 58.115 56.400 0.117 0.000 0.839 147 E CB -0.533 29.227 29.700 0.101 0.000 0.758 147 E HN 0.909 nan 8.360 nan 0.000 0.457 151 P HA -0.322 nan 4.420 nan 0.000 0.216 151 P C 0.650 177.676 177.300 -0.456 0.000 1.154 151 P CA 1.821 64.297 63.100 -1.040 0.000 0.865 151 P CB 0.072 31.427 31.700 -0.574 0.000 0.789 152 K N -1.501 118.659 120.400 -0.400 0.000 2.218 152 K HA -0.231 4.203 4.320 0.190 0.000 0.205 152 K C 1.770 178.229 176.600 -0.235 0.000 1.046 152 K CA 1.603 57.709 56.287 -0.303 0.000 0.933 152 K CB -0.924 31.338 32.500 -0.397 0.000 0.728 152 K HN 0.314 nan 8.250 nan 0.000 0.454 153 H N -0.341 118.641 119.070 -0.147 0.000 2.384 153 H HA -0.013 4.658 4.556 0.190 0.000 0.300 153 H C 1.521 177.032 175.328 0.305 0.000 1.057 153 H CA 1.092 57.163 56.048 0.039 0.000 1.370 153 H CB -0.191 29.486 29.762 -0.141 0.000 1.417 153 H HN 0.369 nan 8.280 nan 0.000 0.527 154 W N 1.327 122.790 121.300 0.272 0.000 2.632 154 W HA -0.029 4.746 4.660 0.192 0.000 0.248 154 W C 1.914 178.513 176.519 0.134 0.000 1.259 154 W CA 0.162 57.630 57.345 0.205 0.000 1.288 154 W CB -1.029 28.529 29.460 0.163 0.000 1.136 154 W HN -0.021 nan 8.180 nan 0.000 0.640 155 V N 0.327 120.423 119.914 0.303 0.000 2.492 155 V HA -0.138 4.096 4.120 0.190 0.000 0.241 155 V C 2.189 178.383 176.094 0.167 0.000 1.041 155 V CA 1.291 63.688 62.300 0.160 0.000 1.057 155 V CB -0.463 31.441 31.823 0.134 0.000 0.711 155 V HN -0.051 nan 8.190 nan 0.000 0.468 156 K N 0.144 120.709 120.400 0.274 0.000 2.209 156 K HA -0.104 4.330 4.320 0.190 0.000 0.204 156 K C 1.974 178.714 176.600 0.234 0.000 1.048 156 K CA 1.230 57.702 56.287 0.308 0.000 0.940 156 K CB -0.162 32.601 32.500 0.438 0.000 0.729 156 K HN 0.315 nan 8.250 nan 0.000 0.451 157 I N 1.065 121.793 120.570 0.264 0.000 2.162 157 I HA -0.161 4.123 4.170 0.190 0.000 0.238 157 I C 2.552 178.737 176.117 0.113 0.000 1.076 157 I CA 1.164 62.569 61.300 0.175 0.000 1.353 157 I CB -1.431 36.729 38.000 0.267 0.000 1.063 157 I HN 0.078 nan 8.210 nan 0.000 0.408 158 A N 0.442 123.317 122.820 0.091 0.000 1.917 158 A HA -0.261 4.173 4.320 0.190 0.000 0.219 158 A C 2.224 179.805 177.584 -0.006 0.000 1.182 158 A CA 1.815 53.855 52.037 0.006 0.000 0.633 158 A CB -0.961 18.006 19.000 -0.054 0.000 0.819 158 A HN 0.446 nan 8.150 nan 0.000 0.448 159 H N -1.142 117.985 119.070 0.095 0.000 2.276 159 H HA -0.072 4.599 4.556 0.191 0.000 0.301 159 H C 2.176 177.533 175.328 0.047 0.000 1.073 159 H CA 1.804 57.894 56.048 0.069 0.000 1.311 159 H CB -0.551 29.253 29.762 0.070 0.000 1.379 159 H HN 0.517 nan 8.280 nan 0.000 0.494 160 E N 0.690 120.993 120.200 0.172 0.000 2.147 160 E HA -0.128 4.337 4.350 0.190 0.000 0.199 160 E C 2.416 179.054 176.600 0.063 0.000 1.005 160 E CA 0.979 57.428 56.400 0.082 0.000 0.810 160 E CB -0.364 29.348 29.700 0.020 0.000 0.736 160 E HN 0.137 nan 8.360 nan 0.000 0.460 161 V N 0.331 120.283 119.914 0.063 0.000 2.237 161 V HA -0.298 3.936 4.120 0.190 0.000 0.245 161 V C 2.315 178.438 176.094 0.049 0.000 1.046 161 V CA 1.995 64.321 62.300 0.045 0.000 1.007 161 V CB -1.086 30.757 31.823 0.034 0.000 0.638 161 V HN 0.443 nan 8.190 nan 0.000 0.445 162 A N -0.285 122.575 122.820 0.066 0.000 1.917 162 A HA -0.342 4.092 4.320 0.190 0.000 0.219 162 A C 2.297 179.921 177.584 0.067 0.000 1.182 162 A CA 2.584 54.663 52.037 0.070 0.000 0.633 162 A CB -0.611 18.451 19.000 0.104 0.000 0.819 162 A HN 0.576 nan 8.150 nan 0.000 0.448 163 K N -0.460 119.985 120.400 0.075 0.000 1.977 163 K HA -0.167 4.267 4.320 0.190 0.000 0.218 163 K C 2.229 178.854 176.600 0.042 0.000 1.051 163 K CA 1.644 57.964 56.287 0.055 0.000 0.953 163 K CB -0.482 32.048 32.500 0.051 0.000 0.727 163 K HN 0.345 nan 8.250 nan 0.000 0.445 164 A N 1.112 123.954 122.820 0.038 0.000 1.917 164 A HA -0.192 4.242 4.320 0.190 0.000 0.219 164 A C 2.117 179.721 177.584 0.034 0.000 1.182 164 A CA 1.626 53.682 52.037 0.031 0.000 0.633 164 A CB -0.756 18.260 19.000 0.027 0.000 0.819 164 A HN 0.410 nan 8.150 nan 0.000 0.448 165 L N 0.298 121.541 121.223 0.033 0.000 2.042 165 L HA -0.157 4.298 4.340 0.190 0.000 0.210 165 L C 1.809 178.700 176.870 0.035 0.000 1.076 165 L CA 1.969 56.827 54.840 0.029 0.000 0.749 165 L CB -0.686 41.386 42.059 0.022 0.000 0.893 165 L HN 0.386 nan 8.230 nan 0.000 0.432 166 N N -1.654 117.068 118.700 0.038 0.000 2.416 166 N HA -0.031 4.824 4.740 0.190 0.000 0.177 166 N C 1.808 177.340 175.510 0.035 0.000 1.036 166 N CA 0.909 53.981 53.050 0.037 0.000 0.901 166 N CB 0.066 38.577 38.487 0.039 0.000 0.976 166 N HN 0.229 nan 8.380 nan 0.000 0.444 167 S N -0.355 115.365 115.700 0.034 0.000 2.400 167 S HA -0.019 4.565 4.470 0.190 0.000 0.232 167 S C 1.477 176.097 174.600 0.034 0.000 1.025 167 S CA 1.353 59.571 58.200 0.030 0.000 0.993 167 S CB -0.092 63.124 63.200 0.027 0.000 0.808 167 S HN 0.626 nan 8.310 nan 0.000 0.478 168 G N 0.985 109.811 108.800 0.043 0.000 2.174 168 G HA2 -0.102 3.972 3.960 0.190 0.000 0.140 168 G HA3 -0.102 3.972 3.960 0.190 0.000 0.140 168 G C -0.706 174.239 174.900 0.074 0.000 1.031 168 G CA -0.495 44.638 45.100 0.055 0.000 0.728 168 G HN 0.345 nan 8.290 nan 0.000 0.496 169 D N -0.538 119.904 120.400 0.070 0.000 2.399 169 D HA 0.204 4.958 4.640 0.190 0.000 0.241 169 D C 0.905 177.293 176.300 0.146 0.000 1.133 169 D CA -0.246 53.807 54.000 0.088 0.000 0.890 169 D CB 0.953 41.787 40.800 0.057 0.000 1.201 169 D HN 0.034 nan 8.370 nan 0.000 0.432 170 Y N 0.921 121.221 120.300 0.001 0.000 2.373 170 Y HA 0.094 4.758 4.550 0.191 0.000 0.293 170 Y C 0.989 176.890 175.900 0.003 0.000 1.129 170 Y CA 0.969 59.071 58.100 0.003 0.000 1.226 170 Y CB 0.276 38.736 38.460 0.001 0.000 1.000 170 Y HN 0.474 nan 8.280 nan 0.000 0.549 171 G N -1.448 107.361 108.800 0.014 0.000 2.547 171 G HA2 0.489 4.563 3.960 0.190 0.000 0.291 171 G HA3 0.489 4.563 3.960 0.190 0.000 0.291 171 G C -2.244 172.648 174.900 -0.013 0.000 1.471 171 G CA -0.521 44.542 45.100 -0.061 0.000 0.798 171 G HN -0.083 nan 8.290 nan 0.000 0.504 172 V N -0.333 119.567 119.914 -0.023 0.000 2.769 172 V HA 0.756 4.990 4.120 0.190 0.000 0.312 172 V C -0.390 175.698 176.094 -0.011 0.000 1.061 172 V CA -0.765 61.531 62.300 -0.007 0.000 0.931 172 V CB 1.932 33.757 31.823 0.002 0.000 1.010 172 V HN 0.686 nan 8.190 nan 0.000 0.433 173 V N 4.054 123.970 119.914 0.003 0.000 2.531 173 V HA 0.466 4.701 4.120 0.190 0.000 0.301 173 V C -0.496 175.623 176.094 0.042 0.000 1.034 173 V CA -0.598 61.707 62.300 0.008 0.000 0.865 173 V CB 2.041 33.864 31.823 0.000 0.000 0.995 173 V HN 0.603 nan 8.190 nan 0.000 0.424 174 V N 4.137 124.077 119.914 0.044 0.000 2.328 174 V HA 0.537 4.772 4.120 0.190 0.000 0.278 174 V C 0.705 176.851 176.094 0.086 0.000 1.021 174 V CA -0.598 61.746 62.300 0.073 0.000 0.838 174 V CB 1.497 33.371 31.823 0.085 0.000 0.999 174 V HN 0.968 nan 8.190 nan 0.000 0.447 175 A N 4.648 127.518 122.820 0.083 0.000 2.666 175 A HA 0.306 4.740 4.320 0.190 0.000 0.301 175 A C 0.209 177.823 177.584 0.050 0.000 1.470 175 A CA 0.079 52.147 52.037 0.051 0.000 1.159 175 A CB -0.616 18.382 19.000 -0.003 0.000 1.116 175 A HN 0.871 nan 8.150 nan 0.000 0.548 176 H N 1.541 120.617 119.070 0.010 0.000 2.530 176 H HA 0.627 5.297 4.556 0.191 0.000 0.342 176 H C 0.735 176.091 175.328 0.046 0.000 1.312 176 H CA 0.505 56.578 56.048 0.042 0.000 1.376 176 H CB 1.768 31.557 29.762 0.044 0.000 1.692 176 H HN 0.603 nan 8.280 nan 0.000 0.622 177 G N -0.340 108.733 108.800 0.454 0.000 2.477 177 G HA2 0.205 4.279 3.960 0.190 0.000 0.304 177 G HA3 0.205 4.279 3.960 0.190 0.000 0.304 177 G C 0.581 175.685 174.900 0.340 0.000 1.175 177 G CA -0.087 45.203 45.100 0.315 0.000 0.907 177 G HN 0.620 nan 8.290 nan 0.000 0.509 178 T N 0.494 115.190 114.554 0.236 0.000 2.732 178 T HA -0.088 4.377 4.350 0.190 0.000 0.261 178 T C 1.834 176.742 174.700 0.346 0.000 1.040 178 T CA 1.536 63.818 62.100 0.303 0.000 1.145 178 T CB -0.282 68.738 68.868 0.253 0.000 0.866 178 T HN 0.568 nan 8.240 nan 0.000 0.427 179 D N 1.301 121.838 120.400 0.228 0.000 2.205 179 D HA -0.094 4.660 4.640 0.190 0.000 0.190 179 D C 1.223 177.684 176.300 0.268 0.000 1.002 179 D CA 1.279 55.395 54.000 0.194 0.000 0.848 179 D CB -0.579 40.307 40.800 0.143 0.000 0.975 179 D HN 0.305 nan 8.370 nan 0.000 0.449 183 Y N 1.558 121.794 120.300 -0.107 0.000 2.205 183 Y HA 0.065 4.730 4.550 0.192 0.000 0.292 183 Y C 3.147 178.743 175.900 -0.506 0.000 1.119 183 Y CA 2.143 60.146 58.100 -0.161 0.000 1.117 183 Y CB -0.379 38.129 38.460 0.081 0.000 1.037 183 Y HN 0.131 nan 8.280 nan 0.000 0.510 184 T N 0.453 114.818 114.554 -0.316 0.000 2.653 184 T HA -0.356 4.109 4.350 0.190 0.000 0.268 184 T C 2.154 176.597 174.700 -0.429 0.000 1.035 184 T CA 1.653 63.417 62.100 -0.559 0.000 1.154 184 T CB -0.882 67.880 68.868 -0.176 0.000 0.862 184 T HN 0.461 nan 8.240 nan 0.000 0.441 185 A N 1.544 124.176 122.820 -0.315 0.000 1.903 185 A HA -0.047 4.387 4.320 0.190 0.000 0.219 185 A C 2.642 180.046 177.584 -0.300 0.000 1.191 185 A CA 2.307 54.187 52.037 -0.263 0.000 0.638 185 A CB -1.189 17.676 19.000 -0.224 0.000 0.823 185 A HN 0.588 nan 8.150 nan 0.000 0.451 186 A N -0.854 121.776 122.820 -0.316 0.000 2.014 186 A HA 0.323 4.757 4.320 0.190 0.000 0.218 186 A C 2.413 179.807 177.584 -0.317 0.000 1.163 186 A CA 1.690 53.533 52.037 -0.325 0.000 0.652 186 A CB -0.790 18.112 19.000 -0.162 0.000 0.808 186 A HN 0.986 nan 8.150 nan 0.000 0.449 187 A N 0.367 122.946 122.820 -0.402 0.000 1.832 187 A HA -0.025 4.409 4.320 0.190 0.000 0.214 187 A C 1.962 179.422 177.584 -0.207 0.000 1.200 187 A CA 1.381 53.229 52.037 -0.315 0.000 0.610 187 A CB -0.796 17.805 19.000 -0.665 0.000 0.842 187 A HN 0.442 nan 8.150 nan 0.000 0.444 188 L N 0.378 121.474 121.223 -0.212 0.000 2.450 188 L HA -0.173 4.281 4.340 0.190 0.000 0.225 188 L C 2.475 179.213 176.870 -0.220 0.000 1.145 188 L CA 1.247 56.001 54.840 -0.144 0.000 0.801 188 L CB -0.682 41.314 42.059 -0.105 0.000 0.924 188 L HN 0.344 nan 8.230 nan 0.000 0.447 189 S N -0.911 114.566 115.700 -0.371 0.000 2.395 189 S HA 0.066 4.650 4.470 0.190 0.000 0.225 189 S C 0.827 175.075 174.600 -0.587 0.000 1.027 189 S CA 0.532 58.429 58.200 -0.505 0.000 0.965 189 S CB -0.041 62.735 63.200 -0.707 0.000 0.812 189 S HN 0.142 nan 8.310 nan 0.000 0.482 193 R N 2.161 122.696 120.500 0.058 0.000 2.490 193 R HA 0.211 4.665 4.340 0.190 0.000 0.280 193 R C 0.862 177.194 176.300 0.054 0.000 1.077 193 R CA -0.214 55.931 56.100 0.074 0.000 1.065 193 R CB 0.747 31.120 30.300 0.120 0.000 1.003 193 R HN 0.622 nan 8.270 nan 0.000 0.470 194 N N 1.529 120.260 118.700 0.051 0.000 2.714 194 N HA -0.221 4.633 4.740 0.190 0.000 0.253 194 N C -0.723 174.802 175.510 0.025 0.000 1.024 194 N CA 0.269 53.344 53.050 0.040 0.000 0.726 194 N CB -0.345 38.169 38.487 0.045 0.000 0.908 194 N HN 0.506 nan 8.380 nan 0.000 0.542 195 L N -0.488 120.743 121.223 0.012 0.000 2.452 195 L HA 0.285 4.739 4.340 0.190 0.000 0.267 195 L C 1.651 178.519 176.870 -0.002 0.000 1.188 195 L CA 0.914 55.755 54.840 0.000 0.000 0.821 195 L CB 0.749 42.798 42.059 -0.017 0.000 1.102 195 L HN 0.395 nan 8.230 nan 0.000 0.470 196 G N 3.075 111.871 108.800 -0.008 0.000 2.797 196 G HA2 0.159 4.234 3.960 0.190 0.000 0.209 196 G HA3 0.159 4.234 3.960 0.190 0.000 0.209 196 G C 0.205 175.084 174.900 -0.034 0.000 1.080 196 G CA -0.175 44.918 45.100 -0.012 0.000 0.897 196 G HN 0.464 nan 8.290 nan 0.000 0.641 197 K N 0.230 120.602 120.400 -0.047 0.000 2.306 197 K HA 0.508 4.942 4.320 0.190 0.000 0.236 197 K C -3.009 173.540 176.600 -0.085 0.000 1.013 197 K CA -2.073 54.158 56.287 -0.094 0.000 0.857 197 K CB 2.275 34.716 32.500 -0.099 0.000 1.214 197 K HN -0.179 nan 8.250 nan 0.000 0.449 198 P HA 0.114 nan 4.420 nan 0.000 0.276 198 P C -1.223 176.034 177.300 -0.072 0.000 1.235 198 P CA -0.339 62.706 63.100 -0.091 0.000 0.772 198 P CB 0.724 32.357 31.700 -0.112 0.000 0.871 199 V N 4.758 124.634 119.914 -0.063 0.000 2.487 199 V HA 0.393 4.627 4.120 0.190 0.000 0.298 199 V C -0.129 175.929 176.094 -0.060 0.000 1.028 199 V CA -0.646 61.623 62.300 -0.052 0.000 0.860 199 V CB 2.185 33.978 31.823 -0.049 0.000 0.991 199 V HN 0.187 nan 8.190 nan 0.000 0.427 200 V N 5.707 125.590 119.914 -0.050 0.000 2.443 200 V HA 0.402 4.637 4.120 0.190 0.000 0.293 200 V C -0.373 175.693 176.094 -0.047 0.000 1.021 200 V CA -0.584 61.680 62.300 -0.060 0.000 0.848 200 V CB 1.726 33.512 31.823 -0.062 0.000 0.998 200 V HN 0.555 nan 8.190 nan 0.000 0.424 201 L N 4.921 126.102 121.223 -0.070 0.000 2.371 201 L HA 0.630 5.084 4.340 0.190 0.000 0.272 201 L C -0.040 176.779 176.870 -0.086 0.000 1.124 201 L CA 0.340 55.142 54.840 -0.063 0.000 0.816 201 L CB 1.442 43.425 42.059 -0.127 0.000 1.129 201 L HN 0.513 nan 8.230 nan 0.000 0.448 202 V N 2.329 122.217 119.914 -0.043 0.000 2.924 202 V HA 0.890 5.125 4.120 0.190 0.000 0.300 202 V C -0.378 175.708 176.094 -0.013 0.000 1.227 202 V CA 0.013 62.278 62.300 -0.059 0.000 0.954 202 V CB 2.045 33.848 31.823 -0.033 0.000 1.055 202 V HN 0.911 nan 8.190 nan 0.000 0.429 203 G N 3.518 112.298 108.800 -0.034 0.000 2.687 203 G HA2 0.901 4.975 3.960 0.190 0.000 0.291 203 G HA3 0.901 4.975 3.960 0.190 0.000 0.291 203 G C -1.246 173.669 174.900 0.026 0.000 1.420 203 G CA -0.219 44.893 45.100 0.019 0.000 0.796 203 G HN 1.528 nan 8.290 nan 0.000 0.485 204 A N -0.528 122.318 122.820 0.045 0.000 2.318 204 A HA 0.615 5.050 4.320 0.190 0.000 0.317 204 A C 0.637 178.247 177.584 0.044 0.000 1.159 204 A CA -0.441 51.620 52.037 0.040 0.000 0.799 204 A CB 1.888 20.906 19.000 0.029 0.000 1.194 204 A HN 0.546 nan 8.150 nan 0.000 0.479 205 Q N 0.898 120.722 119.800 0.040 0.000 2.119 205 Q HA -0.009 4.446 4.340 0.190 0.000 0.201 205 Q C 0.738 176.739 176.000 0.000 0.000 0.972 205 Q CA 1.644 57.471 55.803 0.040 0.000 0.847 205 Q CB -0.027 28.726 28.738 0.025 0.000 0.903 205 Q HN 0.671 nan 8.270 nan 0.000 0.433 206 R N 0.257 120.743 120.500 -0.023 0.000 2.346 206 R HA 0.311 4.765 4.340 0.190 0.000 0.311 206 R C -0.652 175.639 176.300 -0.016 0.000 0.983 206 R CA 0.047 56.131 56.100 -0.028 0.000 0.880 206 R CB 1.028 31.300 30.300 -0.046 0.000 1.100 206 R HN 0.258 nan 8.270 nan 0.000 0.453 207 S N 2.013 117.702 115.700 -0.018 0.000 2.542 207 S HA -0.114 4.471 4.470 0.190 0.000 0.287 207 S C 0.738 175.335 174.600 -0.005 0.000 1.315 207 S CA 0.308 58.499 58.200 -0.015 0.000 1.037 207 S CB 0.622 63.806 63.200 -0.027 0.000 0.822 207 S HN 0.723 nan 8.310 nan 0.000 0.513 208 S N 0.061 115.763 115.700 0.004 0.000 2.763 208 S HA 0.133 4.717 4.470 0.190 0.000 0.237 208 S C 0.501 175.108 174.600 0.012 0.000 0.966 208 S CA 0.065 58.274 58.200 0.015 0.000 1.017 208 S CB -0.567 62.651 63.200 0.029 0.000 0.780 208 S HN 0.863 nan 8.310 nan 0.000 0.476 209 D N 0.656 121.054 120.400 -0.002 0.000 2.498 209 D HA 0.016 4.770 4.640 0.190 0.000 0.223 209 D C 0.316 176.612 176.300 -0.006 0.000 1.125 209 D CA -0.375 53.619 54.000 -0.011 0.000 0.835 209 D CB -0.034 40.741 40.800 -0.043 0.000 1.086 209 D HN 0.526 nan 8.370 nan 0.000 0.510 210 R N 1.417 121.915 120.500 -0.004 0.000 2.254 210 R HA 0.437 4.891 4.340 0.190 0.000 0.318 210 R C -2.193 174.116 176.300 0.016 0.000 1.031 210 R CA -1.519 54.583 56.100 0.003 0.000 0.905 210 R CB 0.648 30.943 30.300 -0.008 0.000 1.050 210 R HN -0.301 nan 8.270 nan 0.000 0.456 211 P HA -0.306 nan 4.420 nan 0.000 0.220 211 P C 0.627 177.942 177.300 0.025 0.000 1.144 211 P CA 1.731 64.851 63.100 0.035 0.000 0.808 211 P CB 0.157 31.880 31.700 0.039 0.000 0.763 212 S N -3.769 111.939 115.700 0.014 0.000 2.535 212 S HA 0.125 4.709 4.470 0.190 0.000 0.214 212 S C 1.011 175.608 174.600 -0.004 0.000 0.980 212 S CA -0.310 57.893 58.200 0.005 0.000 0.907 212 S CB -0.707 62.489 63.200 -0.007 0.000 0.790 212 S HN 0.048 nan 8.310 nan 0.000 0.510 213 S N 2.830 118.530 115.700 0.001 0.000 2.536 213 S HA -0.065 4.519 4.470 0.190 0.000 0.290 213 S C 0.822 175.424 174.600 0.004 0.000 1.302 213 S CA 0.715 58.913 58.200 -0.003 0.000 1.037 213 S CB 0.186 63.393 63.200 0.011 0.000 0.804 213 S HN 0.662 nan 8.310 nan 0.000 0.506 214 D N 2.151 122.543 120.400 -0.013 0.000 2.395 214 D HA 0.213 4.967 4.640 0.190 0.000 0.213 214 D C 1.552 177.909 176.300 0.096 0.000 1.110 214 D CA 0.523 54.545 54.000 0.037 0.000 0.835 214 D CB -0.489 40.197 40.800 -0.190 0.000 0.965 214 D HN 0.442 nan 8.370 nan 0.000 0.505 215 A N 1.673 124.526 122.820 0.055 0.000 1.849 215 A HA 0.119 4.553 4.320 0.190 0.000 0.217 215 A C 1.756 179.375 177.584 0.059 0.000 1.202 215 A CA 1.637 53.706 52.037 0.054 0.000 0.629 215 A CB -1.169 17.859 19.000 0.046 0.000 0.834 215 A HN 0.454 nan 8.150 nan 0.000 0.447 219 L N 2.366 123.591 121.223 0.002 0.000 1.971 219 L HA -0.059 4.395 4.340 0.190 0.000 0.215 219 L C 2.109 178.963 176.870 -0.028 0.000 1.072 219 L CA 1.685 56.522 54.840 -0.005 0.000 0.758 219 L CB -0.451 41.616 42.059 0.013 0.000 0.889 219 L HN 0.158 nan 8.230 nan 0.000 0.433 220 I N -0.712 119.845 120.570 -0.022 0.000 2.145 220 I HA -0.426 3.858 4.170 0.190 0.000 0.244 220 I C 2.637 178.731 176.117 -0.038 0.000 1.075 220 I CA 1.636 62.920 61.300 -0.027 0.000 1.332 220 I CB -0.621 37.374 38.000 -0.008 0.000 1.033 220 I HN 0.446 nan 8.210 nan 0.000 0.410 221 C N -0.273 118.995 119.300 -0.053 0.000 2.446 221 C HA -0.068 4.506 4.460 0.190 0.000 0.279 221 C C 3.201 178.145 174.990 -0.076 0.000 1.366 221 C CA 0.763 59.737 59.018 -0.072 0.000 1.763 221 C CB -0.866 26.805 27.740 -0.115 0.000 1.929 221 C HN 0.483 nan 8.230 nan 0.000 0.509 222 S N 0.707 116.367 115.700 -0.067 0.000 2.355 222 S HA -0.116 4.468 4.470 0.190 0.000 0.222 222 S C 1.960 176.526 174.600 -0.057 0.000 1.031 222 S CA 1.351 59.512 58.200 -0.065 0.000 0.993 222 S CB -0.209 62.961 63.200 -0.050 0.000 0.859 222 S HN 0.465 nan 8.310 nan 0.000 0.453 223 V N 2.344 122.226 119.914 -0.054 0.000 2.490 223 V HA -0.099 4.135 4.120 0.190 0.000 0.250 223 V C 1.520 177.593 176.094 -0.035 0.000 1.061 223 V CA 1.245 63.513 62.300 -0.053 0.000 1.064 223 V CB -0.614 31.161 31.823 -0.080 0.000 0.670 223 V HN 0.344 nan 8.190 nan 0.000 0.461 227 T N 2.038 116.583 114.554 -0.015 0.000 3.169 227 T HA 0.226 4.690 4.350 0.190 0.000 0.250 227 T C 0.913 175.618 174.700 0.008 0.000 1.111 227 T CA 0.919 63.053 62.100 0.057 0.000 1.010 227 T CB -0.259 68.711 68.868 0.169 0.000 0.984 227 T HN 0.470 nan 8.240 nan 0.000 0.537 228 S N 2.187 117.863 115.700 -0.039 0.000 2.617 228 S HA 0.059 4.643 4.470 0.190 0.000 0.255 228 S C 1.322 175.926 174.600 0.007 0.000 1.318 228 S CA -0.611 57.599 58.200 0.017 0.000 0.978 228 S CB 0.429 63.638 63.200 0.015 0.000 0.961 228 S HN 0.649 nan 8.310 nan 0.000 0.582 229 E N -0.881 119.386 120.200 0.112 0.000 2.465 229 E HA 0.211 4.675 4.350 0.190 0.000 0.195 229 E C -0.786 175.911 176.600 0.162 0.000 1.028 229 E CA -0.150 56.316 56.400 0.111 0.000 0.899 229 E CB 0.008 29.798 29.700 0.151 0.000 1.032 229 E HN 0.170 nan 8.360 nan 0.000 0.468 230 V N 1.984 121.979 119.914 0.135 0.000 2.364 230 V HA 0.386 4.620 4.120 0.190 0.000 0.272 230 V C 0.332 176.462 176.094 0.060 0.000 1.036 230 V CA -0.423 61.972 62.300 0.159 0.000 0.880 230 V CB 1.126 32.978 31.823 0.048 0.000 0.991 230 V HN 0.361 nan 8.190 nan 0.000 0.460 231 A N 5.832 128.697 122.820 0.076 0.000 3.157 231 A HA 0.627 5.061 4.320 0.190 0.000 0.276 231 A C 0.363 177.949 177.584 0.003 0.000 1.524 231 A CA -0.364 51.681 52.037 0.013 0.000 1.236 231 A CB -0.353 18.650 19.000 0.005 0.000 1.173 231 A HN 0.944 nan 8.150 nan 0.000 0.595 232 E N -0.767 119.424 120.200 -0.015 0.000 2.437 232 E HA 0.551 5.015 4.350 0.190 0.000 0.280 232 E C -1.240 175.320 176.600 -0.067 0.000 1.044 232 E CA -1.020 55.355 56.400 -0.042 0.000 0.826 232 E CB 0.926 30.606 29.700 -0.032 0.000 1.358 232 E HN -0.029 nan 8.360 nan 0.000 0.459 239 G N 0.488 109.117 108.800 -0.286 0.000 2.833 239 G HA2 0.234 4.309 3.960 0.190 0.000 0.210 239 G HA3 0.234 4.309 3.960 0.190 0.000 0.210 239 G C -0.087 174.653 174.900 -0.267 0.000 1.139 239 G CA 0.144 45.078 45.100 -0.276 0.000 0.771 239 G HN 0.493 nan 8.290 nan 0.000 0.535 240 E N -1.481 118.544 120.200 -0.292 0.000 2.421 240 E HA 0.282 4.747 4.350 0.190 0.000 0.265 240 E C 0.383 176.929 176.600 -0.090 0.000 0.990 240 E CA -0.500 55.788 56.400 -0.186 0.000 0.874 240 E CB 0.463 30.016 29.700 -0.244 0.000 1.646 240 E HN -0.068 nan 8.360 nan 0.000 0.451 241 T N -0.262 114.239 114.554 -0.089 0.000 2.857 241 T HA 0.032 4.496 4.350 0.190 0.000 0.266 241 T C 0.947 175.625 174.700 -0.037 0.000 1.048 241 T CA 0.817 62.868 62.100 -0.082 0.000 1.139 241 T CB -0.227 68.593 68.868 -0.080 0.000 0.874 241 T HN 0.483 nan 8.240 nan 0.000 0.455 242 G N 1.080 109.865 108.800 -0.025 0.000 2.537 242 G HA2 0.313 4.387 3.960 0.190 0.000 0.273 242 G HA3 0.313 4.387 3.960 0.190 0.000 0.273 242 G C -0.709 174.223 174.900 0.053 0.000 1.189 242 G CA -0.602 44.503 45.100 0.007 0.000 0.881 242 G HN 0.110 nan 8.290 nan 0.000 0.535 243 D N 0.829 121.268 120.400 0.065 0.000 2.801 243 D HA 0.157 4.912 4.640 0.190 0.000 0.232 243 D C 1.342 177.627 176.300 -0.024 0.000 1.128 243 D CA 0.091 54.124 54.000 0.054 0.000 1.003 243 D CB 0.322 41.178 40.800 0.092 0.000 1.110 243 D HN 0.257 nan 8.370 nan 0.000 0.477 244 T N -0.551 113.912 114.554 -0.151 0.000 3.397 244 T HA 0.101 4.565 4.350 0.190 0.000 0.197 244 T C 0.601 175.040 174.700 -0.435 0.000 0.837 244 T CA 0.313 62.323 62.100 -0.149 0.000 2.001 244 T CB -0.158 68.533 68.868 -0.295 0.000 1.845 244 T HN 0.325 nan 8.240 nan 0.000 0.444 245 Y N -0.950 118.828 120.300 -0.871 0.000 2.598 245 Y HA 0.788 5.450 4.550 0.188 0.000 0.340 245 Y C -0.696 174.796 175.900 -0.681 0.000 1.038 245 Y CA -2.187 55.252 58.100 -1.101 0.000 1.100 245 Y CB 0.527 37.809 38.460 -1.962 0.000 1.281 245 Y HN 0.307 nan 8.280 nan 0.000 0.488 246 C N 1.632 120.691 119.300 -0.403 0.000 2.401 246 C HA 0.718 5.292 4.460 0.190 0.000 0.356 246 C C -0.563 174.327 174.990 -0.166 0.000 1.192 246 C CA -0.507 58.324 59.018 -0.312 0.000 2.028 246 C CB 1.327 28.906 27.740 -0.267 0.000 2.344 246 C HN 0.735 nan 8.230 nan 0.000 0.525 247 L N 1.831 122.939 121.223 -0.190 0.000 2.346 247 L HA 0.689 5.143 4.340 0.190 0.000 0.274 247 L C 0.078 176.631 176.870 -0.529 0.000 1.007 247 L CA -0.136 54.501 54.840 -0.339 0.000 0.818 247 L CB 1.487 43.329 42.059 -0.363 0.000 1.284 247 L HN 0.788 nan 8.230 nan 0.000 0.424 248 A N 3.472 125.985 122.820 -0.512 0.000 2.322 248 A HA 0.521 4.956 4.320 0.190 0.000 0.327 248 A C -0.785 176.555 177.584 -0.407 0.000 1.394 248 A CA -0.516 51.290 52.037 -0.386 0.000 0.921 248 A CB -0.323 18.506 19.000 -0.284 0.000 1.153 248 A HN 0.692 nan 8.150 nan 0.000 0.523 249 H N 1.559 120.573 119.070 -0.093 0.000 2.473 249 H HA 0.234 4.903 4.556 0.188 0.000 0.327 249 H C 0.304 175.577 175.328 -0.091 0.000 1.105 249 H CA -0.464 55.539 56.048 -0.075 0.000 1.280 249 H CB 1.284 31.014 29.762 -0.053 0.000 1.450 249 H HN 0.772 nan 8.280 nan 0.000 0.492 250 R N 1.581 122.100 120.500 0.032 0.000 2.458 250 R HA 0.007 4.461 4.340 0.190 0.000 0.303 250 R C 1.037 177.301 176.300 -0.060 0.000 1.013 250 R CA 0.050 56.131 56.100 -0.031 0.000 1.026 250 R CB 0.099 30.380 30.300 -0.033 0.000 0.948 250 R HN 0.920 nan 8.270 nan 0.000 0.417 251 G N 2.800 111.536 108.800 -0.108 0.000 2.736 251 G HA2 -0.213 3.861 3.960 0.190 0.000 0.206 251 G HA3 -0.213 3.861 3.960 0.190 0.000 0.206 251 G C 0.551 175.329 174.900 -0.204 0.000 1.158 251 G CA 1.038 46.044 45.100 -0.157 0.000 0.801 251 G HN 0.786 nan 8.290 nan 0.000 0.528 252 T N -3.335 111.108 114.554 -0.184 0.000 3.087 252 T HA 0.280 4.744 4.350 0.190 0.000 0.283 252 T C 1.052 175.677 174.700 -0.126 0.000 0.956 252 T CA -0.337 61.648 62.100 -0.191 0.000 0.894 252 T CB 0.543 69.257 68.868 -0.258 0.000 1.160 252 T HN 0.101 nan 8.240 nan 0.000 0.532 253 K N 1.742 122.078 120.400 -0.107 0.000 2.676 253 K HA 0.432 4.866 4.320 0.190 0.000 0.205 253 K C -0.492 176.044 176.600 -0.105 0.000 1.084 253 K CA -0.093 56.138 56.287 -0.094 0.000 1.057 253 K CB 1.628 34.092 32.500 -0.060 0.000 0.791 253 K HN 0.243 nan 8.250 nan 0.000 0.484 254 V N 1.261 121.105 119.914 -0.117 0.000 2.435 254 V HA 0.482 4.716 4.120 0.190 0.000 0.290 254 V C 0.048 176.068 176.094 -0.123 0.000 1.030 254 V CA -0.859 61.366 62.300 -0.126 0.000 0.881 254 V CB 2.125 33.898 31.823 -0.083 0.000 0.983 254 V HN 0.177 nan 8.190 nan 0.000 0.445 255 R N 2.693 123.111 120.500 -0.137 0.000 2.808 255 R HA 0.548 5.002 4.340 0.190 0.000 0.272 255 R C -0.772 175.380 176.300 -0.246 0.000 0.995 255 R CA -0.789 55.208 56.100 -0.172 0.000 0.917 255 R CB 2.438 32.607 30.300 -0.218 0.000 1.217 255 R HN 0.773 nan 8.270 nan 0.000 0.471 259 T N 0.722 114.980 114.554 -0.492 0.000 3.023 259 T HA -0.007 4.458 4.350 0.190 0.000 0.266 259 T C 1.076 175.755 174.700 -0.036 0.000 1.093 259 T CA 1.758 63.711 62.100 -0.245 0.000 1.129 259 T CB -0.116 68.570 68.868 -0.302 0.000 0.899 259 T HN 0.573 nan 8.240 nan 0.000 0.491 260 S N -1.174 114.658 115.700 0.221 0.000 2.583 260 S HA 0.308 4.892 4.470 0.190 0.000 0.264 260 S C 0.231 174.894 174.600 0.105 0.000 1.008 260 S CA -0.679 57.606 58.200 0.140 0.000 1.435 260 S CB 0.461 63.708 63.200 0.078 0.000 1.236 260 S HN 0.166 nan 8.310 nan 0.000 0.669 261 R N 1.454 122.017 120.500 0.106 0.000 2.615 261 R HA 0.472 4.926 4.340 0.190 0.000 0.270 261 R C 1.033 177.283 176.300 -0.083 0.000 1.081 261 R CA -0.330 55.686 56.100 -0.140 0.000 1.154 261 R CB 0.444 30.487 30.300 -0.428 0.000 1.063 261 R HN 0.239 nan 8.270 nan 0.000 0.519 262 R N 0.406 120.825 120.500 -0.135 0.000 2.189 262 R HA -0.086 4.368 4.340 0.190 0.000 0.218 262 R C 1.087 177.382 176.300 -0.008 0.000 1.074 262 R CA 0.810 56.833 56.100 -0.128 0.000 0.991 262 R CB -0.022 30.007 30.300 -0.451 0.000 0.883 262 R HN 0.620 nan 8.270 nan 0.000 0.457 263 D N 0.971 121.331 120.400 -0.068 0.000 2.351 263 D HA -0.084 4.670 4.640 0.190 0.000 0.216 263 D C 1.664 177.954 176.300 -0.017 0.000 0.968 263 D CA 0.796 54.766 54.000 -0.049 0.000 0.899 263 D CB 0.152 40.870 40.800 -0.135 0.000 0.907 263 D HN 0.269 nan 8.370 nan 0.000 0.514 264 A N 0.474 123.281 122.820 -0.021 0.000 1.971 264 A HA -0.216 4.218 4.320 0.190 0.000 0.222 264 A C 0.800 178.224 177.584 -0.267 0.000 1.182 264 A CA 1.064 53.034 52.037 -0.111 0.000 0.649 264 A CB -0.567 18.329 19.000 -0.174 0.000 0.818 264 A HN 0.159 nan 8.150 nan 0.000 0.458 265 F N 0.415 120.322 119.950 -0.071 0.000 2.391 265 F HA 0.485 5.126 4.527 0.189 0.000 0.359 265 F C 0.773 176.368 175.800 -0.342 0.000 1.122 265 F CA -0.391 57.495 58.000 -0.190 0.000 1.120 265 F CB 0.950 39.837 39.000 -0.190 0.000 1.142 265 F HN 0.011 nan 8.300 nan 0.000 0.483 266 R N 1.338 121.706 120.500 -0.219 0.000 2.803 266 R HA 0.468 4.922 4.340 0.190 0.000 0.276 266 R C -0.858 175.286 176.300 -0.260 0.000 0.978 266 R CA -0.986 54.990 56.100 -0.208 0.000 0.939 266 R CB 2.003 32.282 30.300 -0.035 0.000 1.179 266 R HN 0.412 nan 8.270 nan 0.000 0.472 267 S N 2.620 118.268 115.700 -0.088 0.000 2.416 267 S HA 0.317 4.901 4.470 0.190 0.000 0.287 267 S C 0.409 175.002 174.600 -0.013 0.000 1.139 267 S CA -0.593 57.605 58.200 -0.003 0.000 1.058 267 S CB 0.204 63.509 63.200 0.176 0.000 0.967 267 S HN 0.257 nan 8.310 nan 0.000 0.495 268 I N 3.680 124.171 120.570 -0.131 0.000 2.337 268 I HA 0.251 4.535 4.170 0.190 0.000 0.291 268 I C 0.751 176.802 176.117 -0.110 0.000 1.046 268 I CA -0.030 61.113 61.300 -0.261 0.000 1.324 268 I CB -0.518 37.193 38.000 -0.482 0.000 1.409 268 I HN 0.712 nan 8.210 nan 0.000 0.494 269 N N 2.547 121.266 118.700 0.033 0.000 2.925 269 N HA -0.184 4.670 4.740 0.190 0.000 0.244 269 N C -0.486 175.052 175.510 0.046 0.000 1.000 269 N CA 1.223 54.314 53.050 0.068 0.000 0.895 269 N CB -0.421 38.071 38.487 0.009 0.000 1.119 269 N HN 0.781 nan 8.380 nan 0.000 0.569 270 D N -1.320 119.110 120.400 0.050 0.000 2.671 270 D HA 0.372 5.126 4.640 0.190 0.000 0.273 270 D C -0.917 175.418 176.300 0.059 0.000 1.264 270 D CA -0.212 53.809 54.000 0.035 0.000 0.788 270 D CB 1.360 42.161 40.800 0.001 0.000 1.324 270 D HN -0.027 nan 8.370 nan 0.000 0.424 271 V N -0.485 119.461 119.914 0.053 0.000 2.904 271 V HA 0.743 4.977 4.120 0.190 0.000 0.305 271 V C -2.455 173.674 176.094 0.058 0.000 1.067 271 V CA -1.239 61.098 62.300 0.061 0.000 1.044 271 V CB 0.914 32.768 31.823 0.052 0.000 1.050 271 V HN 0.410 nan 8.190 nan 0.000 0.475 272 P HA 0.380 nan 4.420 nan 0.000 0.273 272 P C 0.874 178.148 177.300 -0.043 0.000 1.250 272 P CA -0.174 62.924 63.100 -0.003 0.000 0.793 272 P CB 0.579 32.219 31.700 -0.099 0.000 1.011 273 I N -0.384 120.129 120.570 -0.095 0.000 2.286 273 I HA 0.012 4.296 4.170 0.190 0.000 0.245 273 I C 0.980 177.027 176.117 -0.116 0.000 1.104 273 I CA 1.318 62.570 61.300 -0.080 0.000 1.397 273 I CB -0.192 37.728 38.000 -0.134 0.000 1.072 273 I HN 0.341 nan 8.210 nan 0.000 0.417 274 A N -0.003 122.668 122.820 -0.249 0.000 2.583 274 A HA 0.472 4.907 4.320 0.190 0.000 0.292 274 A C -1.211 176.162 177.584 -0.351 0.000 1.045 274 A CA -0.825 50.999 52.037 -0.354 0.000 0.672 274 A CB 0.887 19.428 19.000 -0.766 0.000 1.283 274 A HN -0.027 nan 8.150 nan 0.000 0.419 275 K N 0.975 121.173 120.400 -0.336 0.000 2.172 275 K HA 0.678 5.112 4.320 0.190 0.000 0.276 275 K C -0.550 175.869 176.600 -0.302 0.000 1.013 275 K CA -0.183 55.892 56.287 -0.353 0.000 0.913 275 K CB 1.288 33.459 32.500 -0.549 0.000 1.055 275 K HN 0.667 nan 8.250 nan 0.000 0.461 276 I N -1.468 118.923 120.570 -0.299 0.000 2.647 276 I HA 0.560 4.844 4.170 0.190 0.000 0.295 276 I C -1.483 174.499 176.117 -0.226 0.000 1.078 276 I CA -1.124 60.076 61.300 -0.167 0.000 1.048 276 I CB 1.363 39.268 38.000 -0.158 0.000 1.239 276 I HN 0.477 nan 8.210 nan 0.000 0.421 277 W N 4.512 125.778 121.300 -0.057 0.000 2.606 277 W HA 0.556 5.328 4.660 0.187 0.000 0.332 277 W C -2.130 174.362 176.519 -0.045 0.000 1.052 277 W CA -1.892 55.438 57.345 -0.026 0.000 1.223 277 W CB 0.813 30.265 29.460 -0.014 0.000 1.383 277 W HN 0.308 nan 8.180 nan 0.000 0.524 278 P HA -0.327 nan 4.420 nan 0.000 0.217 278 P C 1.736 179.092 177.300 0.094 0.000 1.151 278 P CA 2.063 65.204 63.100 0.069 0.000 0.849 278 P CB 0.205 31.937 31.700 0.052 0.000 0.787 279 N N -0.371 118.417 118.700 0.147 0.000 2.089 279 N HA -0.234 4.621 4.740 0.190 0.000 0.198 279 N C 1.493 177.042 175.510 0.066 0.000 1.017 279 N CA 2.761 55.869 53.050 0.098 0.000 0.880 279 N CB -0.857 37.689 38.487 0.098 0.000 1.042 279 N HN 0.281 nan 8.380 nan 0.000 0.446 280 G N -0.702 108.152 108.800 0.091 0.000 2.421 280 G HA2 -0.170 3.904 3.960 0.190 0.000 0.188 280 G HA3 -0.170 3.904 3.960 0.190 0.000 0.188 280 G C -0.375 174.558 174.900 0.054 0.000 1.001 280 G CA 0.111 45.243 45.100 0.054 0.000 0.693 280 G HN 0.491 nan 8.290 nan 0.000 0.479 281 E N 0.257 120.499 120.200 0.070 0.000 2.398 281 E HA 0.576 5.041 4.350 0.190 0.000 0.263 281 E C -0.278 176.396 176.600 0.122 0.000 1.046 281 E CA 0.242 56.667 56.400 0.042 0.000 0.908 281 E CB 1.394 31.030 29.700 -0.106 0.000 0.963 281 E HN 0.347 nan 8.360 nan 0.000 0.431 282 I N 1.559 122.143 120.570 0.023 0.000 2.619 282 I HA 0.163 4.448 4.170 0.190 0.000 0.292 282 I C -0.642 175.399 176.117 -0.127 0.000 1.100 282 I CA -0.448 60.793 61.300 -0.098 0.000 1.043 282 I CB 2.153 39.998 38.000 -0.259 0.000 1.239 282 I HN 0.518 nan 8.210 nan 0.000 0.420 283 E N 6.604 126.690 120.200 -0.191 0.000 2.235 283 E HA 0.376 4.840 4.350 0.190 0.000 0.252 283 E C -1.538 174.931 176.600 -0.218 0.000 0.886 283 E CA -0.593 55.735 56.400 -0.120 0.000 0.767 283 E CB 1.063 30.740 29.700 -0.038 0.000 1.205 283 E HN 0.304 nan 8.360 nan 0.000 0.421 284 F N 3.939 123.864 119.950 -0.042 0.000 2.484 284 F HA 0.119 4.759 4.527 0.188 0.000 0.360 284 F C 1.231 177.011 175.800 -0.034 0.000 1.101 284 F CA -0.064 57.897 58.000 -0.065 0.000 1.251 284 F CB 0.796 39.782 39.000 -0.023 0.000 1.132 284 F HN 0.555 nan 8.300 nan 0.000 0.570 285 L N 3.379 124.669 121.223 0.112 0.000 2.607 285 L HA 0.249 4.703 4.340 0.190 0.000 0.228 285 L C 0.605 177.542 176.870 0.111 0.000 1.123 285 L CA 0.032 54.914 54.840 0.071 0.000 0.890 285 L CB -0.428 41.635 42.059 0.006 0.000 1.103 285 L HN 0.600 nan 8.230 nan 0.000 0.468 286 R N -1.402 119.207 120.500 0.180 0.000 2.795 286 R HA 0.449 4.904 4.340 0.190 0.000 0.268 286 R C -0.505 175.935 176.300 0.234 0.000 1.041 286 R CA -0.886 55.318 56.100 0.173 0.000 0.927 286 R CB 1.373 31.764 30.300 0.152 0.000 1.235 286 R HN -0.264 nan 8.270 nan 0.000 0.463 287 K N -0.243 120.245 120.400 0.146 0.000 2.399 287 K HA 0.037 4.471 4.320 0.190 0.000 0.196 287 K C -0.374 176.182 176.600 -0.073 0.000 1.117 287 K CA 0.368 56.687 56.287 0.054 0.000 0.965 287 K CB 0.445 32.936 32.500 -0.016 0.000 0.983 287 K HN 0.662 nan 8.250 nan 0.000 0.531 288 D N 1.729 122.135 120.400 0.009 0.000 2.517 288 D HA -0.013 4.742 4.640 0.190 0.000 0.220 288 D C -0.667 175.654 176.300 0.035 0.000 1.158 288 D CA -0.196 53.773 54.000 -0.052 0.000 0.992 288 D CB -0.433 40.352 40.800 -0.026 0.000 1.058 288 D HN 0.129 nan 8.370 nan 0.000 0.516 289 Y N -1.362 118.902 120.300 -0.059 0.000 2.553 289 Y HA 0.507 5.170 4.550 0.189 0.000 0.347 289 Y C -0.069 175.796 175.900 -0.057 0.000 1.019 289 Y CA -1.732 56.341 58.100 -0.045 0.000 1.032 289 Y CB 1.081 39.531 38.460 -0.016 0.000 1.284 289 Y HN -0.016 nan 8.280 nan 0.000 0.466 290 R N 3.187 123.731 120.500 0.074 0.000 2.449 290 R HA 0.158 4.612 4.340 0.190 0.000 0.296 290 R C -0.637 175.673 176.300 0.017 0.000 1.047 290 R CA -0.389 55.707 56.100 -0.005 0.000 1.018 290 R CB 0.480 30.790 30.300 0.017 0.000 0.962 290 R HN 0.637 nan 8.270 nan 0.000 0.428 291 K N 3.645 123.994 120.400 -0.085 0.000 2.126 291 K HA 0.118 4.552 4.320 0.190 0.000 0.257 291 K C 0.262 176.856 176.600 -0.010 0.000 1.007 291 K CA -0.462 55.792 56.287 -0.055 0.000 0.928 291 K CB 0.658 33.087 32.500 -0.120 0.000 1.013 291 K HN 0.561 nan 8.250 nan 0.000 0.473 292 R N 0.746 121.249 120.500 0.005 0.000 2.679 292 R HA 0.041 4.495 4.340 0.190 0.000 0.268 292 R C 0.000 176.296 176.300 -0.007 0.000 1.044 292 R CA 0.531 56.623 56.100 -0.012 0.000 1.105 292 R CB 0.413 30.699 30.300 -0.024 0.000 0.989 292 R HN 0.951 nan 8.270 nan 0.000 0.447 293 S N 0.656 116.354 115.700 -0.005 0.000 2.752 293 S HA 0.210 4.794 4.470 0.190 0.000 0.284 293 S C -0.380 174.229 174.600 0.015 0.000 1.189 293 S CA -0.958 57.245 58.200 0.006 0.000 0.835 293 S CB 1.404 64.604 63.200 0.001 0.000 1.192 293 S HN 0.613 nan 8.310 nan 0.000 0.506 294 D N 0.553 120.964 120.400 0.020 0.000 2.333 294 D HA 0.096 4.850 4.640 0.190 0.000 0.208 294 D C -0.234 176.079 176.300 0.022 0.000 0.984 294 D CA 0.380 54.395 54.000 0.026 0.000 0.873 294 D CB -0.093 40.723 40.800 0.027 0.000 0.935 294 D HN 0.503 nan 8.370 nan 0.000 0.521 295 E N 2.069 122.280 120.200 0.017 0.000 2.975 295 E HA -0.126 4.339 4.350 0.190 0.000 0.269 295 E C 0.320 176.933 176.600 0.021 0.000 0.905 295 E CA 0.897 57.309 56.400 0.019 0.000 0.967 295 E CB 0.575 30.285 29.700 0.016 0.000 0.925 295 E HN 0.333 nan 8.360 nan 0.000 0.507 296 E N 1.325 121.540 120.200 0.025 0.000 2.301 296 E HA 0.208 4.672 4.350 0.190 0.000 0.275 296 E C -0.286 176.334 176.600 0.032 0.000 1.030 296 E CA -0.599 55.818 56.400 0.029 0.000 0.852 296 E CB 1.418 31.137 29.700 0.031 0.000 1.060 296 E HN 0.162 nan 8.360 nan 0.000 0.401 297 V N 2.824 122.759 119.914 0.034 0.000 2.614 297 V HA 0.053 4.287 4.120 0.190 0.000 0.291 297 V C 0.124 176.251 176.094 0.054 0.000 1.049 297 V CA -0.008 62.315 62.300 0.039 0.000 1.038 297 V CB 0.525 32.368 31.823 0.034 0.000 0.980 297 V HN 0.629 nan 8.190 nan 0.000 0.481 298 E N 3.271 123.507 120.200 0.060 0.000 2.185 298 E HA 0.470 4.935 4.350 0.190 0.000 0.261 298 E C -0.783 175.872 176.600 0.092 0.000 0.879 298 E CA -0.664 55.783 56.400 0.077 0.000 0.756 298 E CB 2.090 31.833 29.700 0.071 0.000 1.152 298 E HN 0.439 nan 8.360 nan 0.000 0.416 299 V N 2.054 122.033 119.914 0.108 0.000 3.503 299 V HA 0.015 4.250 4.120 0.190 0.000 0.300 299 V C 0.394 176.566 176.094 0.130 0.000 1.099 299 V CA 0.408 62.760 62.300 0.088 0.000 1.117 299 V CB 0.701 32.553 31.823 0.048 0.000 1.122 299 V HN 0.808 nan 8.190 nan 0.000 0.476 300 D N -0.705 119.787 120.400 0.154 0.000 3.250 300 D HA 0.175 4.929 4.640 0.190 0.000 0.252 300 D C 0.331 176.799 176.300 0.280 0.000 1.342 300 D CA -0.387 53.754 54.000 0.236 0.000 0.807 300 D CB 0.232 41.267 40.800 0.391 0.000 1.449 300 D HN 0.532 nan 8.370 nan 0.000 0.610 301 D N 0.572 121.067 120.400 0.158 0.000 2.239 301 D HA -0.183 4.571 4.640 0.190 0.000 0.202 301 D C 0.378 176.774 176.300 0.160 0.000 0.993 301 D CA 0.991 55.083 54.000 0.153 0.000 0.874 301 D CB -0.096 40.788 40.800 0.139 0.000 0.922 301 D HN 0.338 nan 8.370 nan 0.000 0.464 302 K N 0.854 121.285 120.400 0.050 0.000 2.365 302 K HA 0.043 4.477 4.320 0.190 0.000 0.268 302 K C -0.016 176.640 176.600 0.094 0.000 1.173 302 K CA 0.477 56.721 56.287 -0.071 0.000 1.204 302 K CB -0.580 31.604 32.500 -0.527 0.000 0.832 302 K HN 0.385 nan 8.250 nan 0.000 0.481 303 I N -0.663 119.961 120.570 0.089 0.000 2.667 303 I HA 0.173 4.457 4.170 0.190 0.000 0.288 303 I C -0.969 175.178 176.117 0.050 0.000 1.267 303 I CA -1.069 60.310 61.300 0.132 0.000 1.055 303 I CB 1.991 40.121 38.000 0.217 0.000 1.294 303 I HN 0.183 nan 8.210 nan 0.000 0.429 304 E N 5.779 125.997 120.200 0.031 0.000 1.941 304 E HA 0.155 4.619 4.350 0.190 0.000 0.275 304 E C 0.562 177.153 176.600 -0.016 0.000 1.113 304 E CA -0.244 56.151 56.400 -0.008 0.000 0.878 304 E CB 0.738 30.430 29.700 -0.012 0.000 1.070 304 E HN 0.710 nan 8.360 nan 0.000 0.399 305 E N 3.272 123.450 120.200 -0.037 0.000 2.505 305 E HA -0.073 4.391 4.350 0.190 0.000 0.197 305 E C 0.445 177.012 176.600 -0.054 0.000 1.111 305 E CA 0.034 56.405 56.400 -0.047 0.000 0.887 305 E CB 0.070 29.723 29.700 -0.077 0.000 0.913 305 E HN 0.081 nan 8.360 nan 0.000 0.517 306 K N 1.896 122.237 120.400 -0.097 0.000 3.192 306 K HA 0.182 4.616 4.320 0.190 0.000 0.269 306 K C -1.036 175.517 176.600 -0.078 0.000 1.270 306 K CA -0.258 55.883 56.287 -0.243 0.000 1.249 306 K CB 0.099 32.408 32.500 -0.318 0.000 1.528 306 K HN 0.009 nan 8.250 nan 0.000 0.360 307 V N 0.659 120.671 119.914 0.164 0.000 2.555 307 V HA 0.617 4.851 4.120 0.190 0.000 0.302 307 V C -0.099 176.357 176.094 0.603 0.000 1.038 307 V CA -1.209 61.320 62.300 0.381 0.000 0.887 307 V CB 1.748 33.712 31.823 0.235 0.000 0.991 307 V HN 0.349 nan 8.190 nan 0.000 0.434 308 A N 4.019 127.133 122.820 0.491 0.000 2.355 308 A HA 0.907 5.341 4.320 0.190 0.000 0.324 308 A C -1.241 176.440 177.584 0.162 0.000 1.117 308 A CA -0.601 51.589 52.037 0.256 0.000 0.785 308 A CB 1.487 20.424 19.000 -0.104 0.000 1.254 308 A HN 0.787 nan 8.150 nan 0.000 0.453 309 L N 2.559 123.793 121.223 0.019 0.000 2.287 309 L HA 0.675 5.129 4.340 0.190 0.000 0.287 309 L C -1.089 175.776 176.870 -0.008 0.000 1.022 309 L CA -0.214 54.621 54.840 -0.008 0.000 0.814 309 L CB 1.549 43.513 42.059 -0.159 0.000 1.217 309 L HN 0.375 nan 8.230 nan 0.000 0.420 310 V N 5.436 125.357 119.914 0.013 0.000 2.407 310 V HA 0.401 4.635 4.120 0.190 0.000 0.291 310 V C -0.145 175.959 176.094 0.016 0.000 1.018 310 V CA -0.855 61.450 62.300 0.007 0.000 0.842 310 V CB 1.464 33.277 31.823 -0.016 0.000 0.996 310 V HN 0.716 nan 8.190 nan 0.000 0.426 311 K N 4.329 124.757 120.400 0.046 0.000 2.262 311 K HA 0.541 4.975 4.320 0.190 0.000 0.282 311 K C -0.583 176.039 176.600 0.037 0.000 1.066 311 K CA -0.364 55.964 56.287 0.067 0.000 0.901 311 K CB 1.358 33.926 32.500 0.114 0.000 1.089 311 K HN 0.491 nan 8.250 nan 0.000 0.476 312 V N 5.705 125.599 119.914 -0.033 0.000 2.775 312 V HA 0.187 4.422 4.120 0.190 0.000 0.299 312 V C -0.644 175.412 176.094 -0.063 0.000 1.062 312 V CA 0.059 62.257 62.300 -0.170 0.000 1.063 312 V CB 0.222 31.991 31.823 -0.090 0.000 0.994 312 V HN 0.781 nan 8.190 nan 0.000 0.483 313 Y N 2.351 122.662 120.300 0.019 0.000 2.609 313 Y HA 0.641 5.305 4.550 0.190 0.000 0.336 313 Y C -3.008 172.900 175.900 0.014 0.000 1.129 313 Y CA -3.748 54.361 58.100 0.016 0.000 1.040 313 Y CB 0.505 38.971 38.460 0.010 0.000 1.310 313 Y HN 0.371 nan 8.280 nan 0.000 0.460 314 P HA 0.218 nan 4.420 nan 0.000 0.256 314 P C 0.319 177.723 177.300 0.174 0.000 1.173 314 P CA 2.066 65.245 63.100 0.132 0.000 0.768 314 P CB 0.126 31.888 31.700 0.103 0.000 0.758 315 G N 3.632 112.480 108.800 0.080 0.000 2.546 315 G HA2 -0.192 3.882 3.960 0.190 0.000 0.285 315 G HA3 -0.192 3.882 3.960 0.190 0.000 0.285 315 G C -0.295 174.659 174.900 0.090 0.000 1.105 315 G CA -0.667 44.480 45.100 0.078 0.000 1.189 315 G HN 0.480 nan 8.290 nan 0.000 0.534 316 I N 1.236 121.764 120.570 -0.070 0.000 2.378 316 I HA 0.397 4.681 4.170 0.190 0.000 0.291 316 I C 1.015 177.093 176.117 -0.064 0.000 0.992 316 I CA -0.794 60.419 61.300 -0.145 0.000 1.154 316 I CB 1.937 39.641 38.000 -0.492 0.000 1.315 316 I HN 0.479 nan 8.210 nan 0.000 0.448 317 S N 2.995 118.691 115.700 -0.008 0.000 2.533 317 S HA 0.030 4.614 4.470 0.190 0.000 0.282 317 S C 1.202 175.793 174.600 -0.015 0.000 1.304 317 S CA -0.398 57.800 58.200 -0.002 0.000 1.063 317 S CB 1.138 64.347 63.200 0.015 0.000 0.881 317 S HN 0.794 nan 8.310 nan 0.000 0.493 318 S N 1.841 117.533 115.700 -0.013 0.000 2.528 318 S HA -0.155 4.429 4.470 0.190 0.000 0.244 318 S C 1.161 175.766 174.600 0.009 0.000 0.982 318 S CA 0.881 59.074 58.200 -0.011 0.000 0.953 318 S CB -0.677 62.520 63.200 -0.005 0.000 0.754 318 S HN 0.863 nan 8.310 nan 0.000 0.529 319 E N 1.113 121.324 120.200 0.018 0.000 2.153 319 E HA -0.076 4.388 4.350 0.190 0.000 0.194 319 E C 1.734 178.376 176.600 0.070 0.000 0.988 319 E CA 1.327 57.751 56.400 0.040 0.000 0.811 319 E CB -0.402 29.315 29.700 0.028 0.000 0.746 319 E HN 0.661 nan 8.360 nan 0.000 0.466 320 I N 0.700 121.300 120.570 0.049 0.000 2.439 320 I HA -0.210 4.074 4.170 0.190 0.000 0.251 320 I C 2.281 178.442 176.117 0.074 0.000 1.139 320 I CA 0.823 62.169 61.300 0.076 0.000 1.438 320 I CB -0.111 37.912 38.000 0.038 0.000 1.085 320 I HN 0.092 nan 8.210 nan 0.000 0.427 321 I N 0.573 121.157 120.570 0.023 0.000 2.286 321 I HA -0.229 4.055 4.170 0.190 0.000 0.245 321 I C 2.024 178.144 176.117 0.006 0.000 1.104 321 I CA 1.155 62.451 61.300 -0.007 0.000 1.397 321 I CB -0.381 37.610 38.000 -0.015 0.000 1.072 321 I HN 0.186 nan 8.210 nan 0.000 0.417 322 D N 0.896 121.320 120.400 0.039 0.000 2.123 322 D HA -0.232 4.522 4.640 0.190 0.000 0.196 322 D C 1.893 178.240 176.300 0.079 0.000 0.992 322 D CA 1.290 55.320 54.000 0.050 0.000 0.833 322 D CB -0.418 40.417 40.800 0.059 0.000 0.954 322 D HN 0.235 nan 8.370 nan 0.000 0.455 323 F N 1.591 121.528 119.950 -0.022 0.000 2.095 323 F HA -0.167 4.474 4.527 0.190 0.000 0.298 323 F C 2.099 177.889 175.800 -0.016 0.000 1.104 323 F CA 1.190 59.183 58.000 -0.013 0.000 1.232 323 F CB -0.570 38.418 39.000 -0.021 0.000 0.987 323 F HN -0.100 nan 8.300 nan 0.000 0.475 324 L N -0.578 120.465 121.223 -0.299 0.000 2.012 324 L HA -0.253 4.201 4.340 0.190 0.000 0.210 324 L C 2.422 179.167 176.870 -0.209 0.000 1.073 324 L CA 1.353 55.895 54.840 -0.497 0.000 0.748 324 L CB -1.009 40.767 42.059 -0.473 0.000 0.891 324 L HN 0.068 nan 8.230 nan 0.000 0.431 325 V N -0.171 119.682 119.914 -0.102 0.000 2.237 325 V HA -0.295 3.939 4.120 0.190 0.000 0.245 325 V C 2.193 178.272 176.094 -0.025 0.000 1.046 325 V CA 2.031 64.317 62.300 -0.024 0.000 1.007 325 V CB -0.598 31.221 31.823 -0.007 0.000 0.638 325 V HN 0.449 nan 8.190 nan 0.000 0.445 326 D N 0.027 120.403 120.400 -0.041 0.000 2.133 326 D HA -0.184 4.570 4.640 0.190 0.000 0.195 326 D C 2.051 178.317 176.300 -0.056 0.000 0.997 326 D CA 1.144 55.128 54.000 -0.026 0.000 0.840 326 D CB -0.309 40.500 40.800 0.015 0.000 0.947 326 D HN 0.307 nan 8.370 nan 0.000 0.452 327 K N -0.002 120.305 120.400 -0.155 0.000 2.574 327 K HA 0.035 4.469 4.320 0.190 0.000 0.193 327 K C 0.879 177.461 176.600 -0.031 0.000 1.035 327 K CA 0.535 56.739 56.287 -0.139 0.000 0.982 327 K CB -0.018 32.276 32.500 -0.344 0.000 0.795 327 K HN 0.262 nan 8.250 nan 0.000 0.491 328 G N 1.697 110.504 108.800 0.012 0.000 2.401 328 G HA2 -0.268 3.806 3.960 0.190 0.000 0.283 328 G HA3 -0.268 3.806 3.960 0.190 0.000 0.283 328 G C -0.682 174.217 174.900 -0.002 0.000 1.117 328 G CA -0.292 44.811 45.100 0.005 0.000 1.051 328 G HN 0.179 nan 8.290 nan 0.000 0.510 329 Y N -0.116 120.138 120.300 -0.077 0.000 2.310 329 Y HA 0.454 5.118 4.550 0.190 0.000 0.326 329 Y C 1.741 177.627 175.900 -0.022 0.000 1.151 329 Y CA -0.617 57.455 58.100 -0.046 0.000 1.195 329 Y CB 1.204 39.638 38.460 -0.044 0.000 1.210 329 Y HN 0.117 nan 8.280 nan 0.000 0.483 330 K N 1.773 122.219 120.400 0.078 0.000 2.262 330 K HA 0.214 4.648 4.320 0.190 0.000 0.200 330 K C 0.541 177.191 176.600 0.083 0.000 1.049 330 K CA 0.608 56.927 56.287 0.054 0.000 0.979 330 K CB 0.427 32.932 32.500 0.009 0.000 0.773 330 K HN 0.791 nan 8.250 nan 0.000 0.474 331 G N 0.914 109.796 108.800 0.136 0.000 2.706 331 G HA2 0.621 4.696 3.960 0.190 0.000 0.297 331 G HA3 0.621 4.696 3.960 0.190 0.000 0.297 331 G C -1.308 173.698 174.900 0.177 0.000 1.403 331 G CA -0.596 44.582 45.100 0.130 0.000 0.954 331 G HN -0.011 nan 8.290 nan 0.000 0.500 332 I N 1.529 122.174 120.570 0.125 0.000 2.468 332 I HA 0.277 4.562 4.170 0.190 0.000 0.285 332 I C -0.579 175.599 176.117 0.102 0.000 1.039 332 I CA -0.970 60.395 61.300 0.107 0.000 1.074 332 I CB 2.389 40.414 38.000 0.041 0.000 1.228 332 I HN 0.114 nan 8.210 nan 0.000 0.436 333 V N 7.308 127.304 119.914 0.137 0.000 2.383 333 V HA 0.396 4.630 4.120 0.190 0.000 0.275 333 V C 0.222 176.365 176.094 0.081 0.000 1.036 333 V CA -0.344 62.029 62.300 0.122 0.000 0.889 333 V CB 1.555 33.490 31.823 0.186 0.000 0.985 333 V HN 0.470 nan 8.190 nan 0.000 0.459 334 I N 4.086 124.688 120.570 0.053 0.000 2.315 334 I HA 0.284 4.569 4.170 0.190 0.000 0.291 334 I C 0.632 176.767 176.117 0.029 0.000 1.006 334 I CA -0.213 61.105 61.300 0.030 0.000 1.265 334 I CB 1.257 39.267 38.000 0.016 0.000 1.387 334 I HN 0.636 nan 8.210 nan 0.000 0.475 335 E N 5.409 125.626 120.200 0.029 0.000 1.814 335 E HA 0.206 4.670 4.350 0.190 0.000 0.264 335 E C 0.651 177.265 176.600 0.023 0.000 1.179 335 E CA -0.250 56.168 56.400 0.030 0.000 0.972 335 E CB 0.449 30.171 29.700 0.038 0.000 1.077 335 E HN 0.794 nan 8.360 nan 0.000 0.417 336 G N 1.959 110.768 108.800 0.015 0.000 2.447 336 G HA2 0.046 4.120 3.960 0.190 0.000 0.269 336 G HA3 0.046 4.120 3.960 0.190 0.000 0.269 336 G C -0.193 174.721 174.900 0.024 0.000 1.455 336 G CA -0.219 44.889 45.100 0.014 0.000 1.061 336 G HN 0.418 nan 8.290 nan 0.000 0.545 337 T N -1.157 113.415 114.554 0.030 0.000 2.876 337 T HA 0.556 5.020 4.350 0.190 0.000 0.289 337 T C 0.845 175.559 174.700 0.024 0.000 1.014 337 T CA 1.070 63.205 62.100 0.059 0.000 0.986 337 T CB 0.862 69.797 68.868 0.111 0.000 1.021 337 T HN 1.682 nan 8.240 nan 0.000 0.458 338 G N 2.820 111.650 108.800 0.049 0.000 2.672 338 G HA2 -0.259 3.815 3.960 0.190 0.000 0.324 338 G HA3 -0.259 3.815 3.960 0.190 0.000 0.324 338 G C 0.822 175.682 174.900 -0.066 0.000 1.286 338 G CA 0.548 45.676 45.100 0.046 0.000 1.004 338 G HN 0.762 nan 8.290 nan 0.000 0.548 339 L N 2.583 123.722 121.223 -0.140 0.000 2.737 339 L HA 0.359 4.813 4.340 0.190 0.000 0.246 339 L C 1.683 178.325 176.870 -0.381 0.000 1.153 339 L CA 0.862 55.569 54.840 -0.220 0.000 0.920 339 L CB -1.132 40.826 42.059 -0.168 0.000 1.090 339 L HN 1.840 nan 8.230 nan 0.000 0.430 340 G N 0.084 108.631 108.800 -0.421 0.000 2.919 340 G HA2 -0.139 3.935 3.960 0.190 0.000 0.225 340 G HA3 -0.139 3.935 3.960 0.190 0.000 0.225 340 G C -0.351 174.370 174.900 -0.299 0.000 1.117 340 G CA -0.807 44.123 45.100 -0.283 0.000 1.033 340 G HN 0.327 nan 8.290 nan 0.000 0.532 341 H N -0.402 118.699 119.070 0.051 0.000 2.710 341 H HA 0.846 5.517 4.556 0.190 0.000 0.361 341 H C -0.064 175.275 175.328 0.019 0.000 1.175 341 H CA -0.123 55.951 56.048 0.044 0.000 1.206 341 H CB 2.234 32.031 29.762 0.059 0.000 1.750 341 H HN 0.234 nan 8.280 nan 0.000 0.553 342 T N 2.185 116.833 114.554 0.156 0.000 2.909 342 T HA 0.311 4.775 4.350 0.190 0.000 0.299 342 T C -2.614 172.106 174.700 0.034 0.000 1.073 342 T CA -1.335 60.799 62.100 0.057 0.000 0.999 342 T CB 2.065 70.950 68.868 0.028 0.000 1.098 342 T HN 0.256 nan 8.240 nan 0.000 0.477 343 P HA 0.154 nan 4.420 nan 0.000 0.264 343 P C 0.332 177.625 177.300 -0.011 0.000 1.183 343 P CA 0.058 63.151 63.100 -0.012 0.000 0.763 343 P CB 0.392 32.075 31.700 -0.027 0.000 0.807 344 N N 1.710 120.401 118.700 -0.015 0.000 2.272 344 N HA -0.201 4.653 4.740 0.190 0.000 0.185 344 N C 1.260 176.764 175.510 -0.009 0.000 1.014 344 N CA 1.127 54.171 53.050 -0.011 0.000 0.870 344 N CB -0.558 37.920 38.487 -0.016 0.000 0.975 344 N HN 0.569 nan 8.380 nan 0.000 0.433 345 D N -0.014 120.379 120.400 -0.013 0.000 2.357 345 D HA -0.113 4.641 4.640 0.190 0.000 0.216 345 D C 1.179 177.471 176.300 -0.014 0.000 0.973 345 D CA 0.927 54.920 54.000 -0.012 0.000 0.912 345 D CB 0.027 40.819 40.800 -0.013 0.000 0.900 345 D HN 0.392 nan 8.370 nan 0.000 0.501 346 I N -0.767 119.794 120.570 -0.016 0.000 4.312 346 I HA -0.035 4.249 4.170 0.190 0.000 0.324 346 I C 1.509 177.621 176.117 -0.008 0.000 1.298 346 I CA -0.287 61.002 61.300 -0.018 0.000 1.231 346 I CB 0.328 38.306 38.000 -0.035 0.000 1.152 346 I HN -0.057 nan 8.210 nan 0.000 0.421 347 I N 1.968 122.537 120.570 -0.001 0.000 2.121 347 I HA -0.251 4.034 4.170 0.190 0.000 0.243 347 I C -0.194 175.927 176.117 0.006 0.000 1.047 347 I CA 2.373 63.676 61.300 0.006 0.000 1.308 347 I CB -2.760 35.247 38.000 0.010 0.000 1.015 347 I HN 0.129 nan 8.210 nan 0.000 0.410 348 P HA -0.184 nan 4.420 nan 0.000 0.215 348 P C 2.142 179.445 177.300 0.005 0.000 1.163 348 P CA 2.718 65.821 63.100 0.005 0.000 0.894 348 P CB -0.152 31.550 31.700 0.004 0.000 0.791 349 S N -1.168 114.534 115.700 0.003 0.000 2.383 349 S HA -0.179 4.405 4.470 0.190 0.000 0.229 349 S C 1.972 176.574 174.600 0.004 0.000 1.030 349 S CA 1.322 59.524 58.200 0.004 0.000 1.002 349 S CB -1.652 61.549 63.200 0.001 0.000 0.829 349 S HN 0.051 nan 8.310 nan 0.000 0.467 350 I N 1.689 122.261 120.570 0.003 0.000 2.202 350 I HA -0.131 4.153 4.170 0.190 0.000 0.242 350 I C 2.928 179.051 176.117 0.010 0.000 1.091 350 I CA 1.758 63.062 61.300 0.006 0.000 1.368 350 I CB -0.491 37.514 38.000 0.008 0.000 1.058 350 I HN 0.407 nan 8.210 nan 0.000 0.410 351 E N 1.097 121.303 120.200 0.010 0.000 2.171 351 E HA -0.307 4.157 4.350 0.190 0.000 0.197 351 E C 2.492 179.098 176.600 0.011 0.000 0.997 351 E CA 1.992 58.399 56.400 0.011 0.000 0.810 351 E CB 0.048 29.754 29.700 0.010 0.000 0.738 351 E HN 0.426 nan 8.360 nan 0.000 0.467 352 R N 0.379 120.885 120.500 0.010 0.000 2.055 352 R HA 0.161 4.615 4.340 0.190 0.000 0.226 352 R C 2.414 178.721 176.300 0.011 0.000 1.135 352 R CA 1.429 57.535 56.100 0.010 0.000 0.959 352 R CB -1.528 28.778 30.300 0.010 0.000 0.854 352 R HN 0.324 nan 8.270 nan 0.000 0.431 353 A N 0.705 123.531 122.820 0.011 0.000 1.948 353 A HA -0.081 4.353 4.320 0.190 0.000 0.220 353 A C 2.556 180.150 177.584 0.016 0.000 1.177 353 A CA 1.978 54.023 52.037 0.013 0.000 0.636 353 A CB -0.660 18.347 19.000 0.011 0.000 0.815 353 A HN 0.375 nan 8.150 nan 0.000 0.449 354 V N -0.063 119.860 119.914 0.015 0.000 2.307 354 V HA -0.247 3.987 4.120 0.190 0.000 0.245 354 V C 2.255 178.357 176.094 0.013 0.000 1.045 354 V CA 2.148 64.457 62.300 0.016 0.000 1.024 354 V CB -0.937 30.895 31.823 0.015 0.000 0.651 354 V HN 0.657 nan 8.190 nan 0.000 0.449 355 E N -0.117 120.090 120.200 0.012 0.000 2.265 355 E HA -0.164 4.300 4.350 0.190 0.000 0.196 355 E C 1.697 178.303 176.600 0.009 0.000 0.996 355 E CA 0.633 57.039 56.400 0.010 0.000 0.832 355 E CB -0.052 29.654 29.700 0.009 0.000 0.756 355 E HN 0.539 nan 8.360 nan 0.000 0.491 356 E N -0.132 120.074 120.200 0.011 0.000 2.445 356 E HA 0.030 4.494 4.350 0.190 0.000 0.189 356 E C 0.847 177.454 176.600 0.012 0.000 1.069 356 E CA 0.300 56.706 56.400 0.011 0.000 0.871 356 E CB 0.593 30.300 29.700 0.012 0.000 0.991 356 E HN 0.367 nan 8.360 nan 0.000 0.481 357 G N 1.051 109.858 108.800 0.012 0.000 2.160 357 G HA2 -0.280 3.794 3.960 0.190 0.000 0.251 357 G HA3 -0.280 3.794 3.960 0.190 0.000 0.251 357 G C 0.415 175.326 174.900 0.018 0.000 1.008 357 G CA 0.449 45.557 45.100 0.012 0.000 0.724 357 G HN 0.177 nan 8.290 nan 0.000 0.514 358 V N 0.394 120.322 119.914 0.024 0.000 2.607 358 V HA 0.695 4.929 4.120 0.190 0.000 0.289 358 V C 0.937 177.052 176.094 0.035 0.000 1.053 358 V CA -0.145 62.176 62.300 0.036 0.000 0.996 358 V CB 1.698 33.546 31.823 0.042 0.000 0.995 358 V HN 1.115 nan 8.190 nan 0.000 0.476 359 A N 4.768 127.614 122.820 0.043 0.000 2.279 359 A HA 0.625 5.060 4.320 0.190 0.000 0.306 359 A C -0.473 177.140 177.584 0.049 0.000 1.300 359 A CA -0.298 51.763 52.037 0.040 0.000 0.925 359 A CB 0.238 19.262 19.000 0.040 0.000 1.152 359 A HN 0.654 nan 8.150 nan 0.000 0.544 360 V N 3.362 123.299 119.914 0.039 0.000 2.357 360 V HA 0.312 4.546 4.120 0.190 0.000 0.284 360 V C 0.068 176.184 176.094 0.037 0.000 1.018 360 V CA -0.488 61.836 62.300 0.039 0.000 0.841 360 V CB 0.551 32.391 31.823 0.029 0.000 0.991 360 V HN 1.045 nan 8.190 nan 0.000 0.437 364 S N -0.870 114.830 115.700 -0.000 0.000 2.562 364 S HA 0.348 4.932 4.470 0.190 0.000 0.274 364 S C 0.462 175.073 174.600 0.018 0.000 1.160 364 S CA -0.330 57.870 58.200 0.001 0.000 0.933 364 S CB 1.871 65.064 63.200 -0.011 0.000 1.100 364 S HN 0.729 nan 8.310 nan 0.000 0.468 365 Q N 1.120 120.938 119.800 0.030 0.000 2.173 365 Q HA -0.154 4.300 4.340 0.190 0.000 0.208 365 Q C 0.404 176.436 176.000 0.054 0.000 0.989 365 Q CA 1.706 57.536 55.803 0.044 0.000 0.872 365 Q CB -0.391 28.380 28.738 0.056 0.000 0.909 365 Q HN 0.833 nan 8.270 nan 0.000 0.420 366 C N 1.571 120.909 119.300 0.063 0.000 2.555 366 C HA 0.129 4.704 4.460 0.190 0.000 0.385 366 C C 2.010 177.059 174.990 0.099 0.000 1.296 366 C CA -1.078 58.001 59.018 0.102 0.000 1.757 366 C CB -0.880 26.920 27.740 0.101 0.000 2.445 366 C HN 0.334 nan 8.230 nan 0.000 0.571 367 I N 1.390 122.024 120.570 0.108 0.000 2.151 367 I HA -0.164 4.121 4.170 0.190 0.000 0.243 367 I C 1.159 177.240 176.117 -0.060 0.000 1.080 367 I CA 1.571 62.859 61.300 -0.021 0.000 1.339 367 I CB -1.363 36.561 38.000 -0.126 0.000 1.039 367 I HN 0.592 nan 8.210 nan 0.000 0.409 368 Y N 0.683 121.015 120.300 0.054 0.000 2.298 368 Y HA 0.517 5.186 4.550 0.199 0.000 0.329 368 Y C 1.284 177.165 175.900 -0.032 0.000 1.293 368 Y CA 0.127 58.249 58.100 0.038 0.000 1.388 368 Y CB -0.057 38.480 38.460 0.128 0.000 1.309 368 Y HN 0.383 nan 8.280 nan 0.000 0.544 369 G N 0.823 109.694 108.800 0.119 0.000 2.655 369 G HA2 -0.080 3.995 3.960 0.190 0.000 0.680 369 G HA3 -0.080 3.995 3.960 0.190 0.000 0.680 369 G C -1.385 173.524 174.900 0.014 0.000 1.302 369 G CA -0.786 44.330 45.100 0.026 0.000 0.872 369 G HN 0.857 nan 8.290 nan 0.000 0.540 370 R N -0.308 120.190 120.500 -0.002 0.000 2.476 370 R HA 0.625 5.080 4.340 0.190 0.000 0.305 370 R C 0.064 176.347 176.300 -0.030 0.000 0.965 370 R CA -0.743 55.352 56.100 -0.010 0.000 0.867 370 R CB 1.698 31.999 30.300 0.000 0.000 1.176 370 R HN 0.738 nan 8.270 nan 0.000 0.447 371 V N 4.112 124.005 119.914 -0.035 0.000 2.901 371 V HA 0.045 4.279 4.120 0.190 0.000 0.307 371 V C -0.106 175.952 176.094 -0.059 0.000 1.084 371 V CA 0.666 62.931 62.300 -0.059 0.000 1.184 371 V CB 0.853 32.648 31.823 -0.048 0.000 0.941 371 V HN 0.859 nan 8.190 nan 0.000 0.493 372 N N 4.304 122.953 118.700 -0.086 0.000 2.752 372 N HA 0.149 5.003 4.740 0.190 0.000 0.268 372 N C -0.936 174.526 175.510 -0.080 0.000 1.190 372 N CA -0.519 52.487 53.050 -0.073 0.000 0.897 372 N CB 1.234 39.674 38.487 -0.078 0.000 1.515 372 N HN 0.295 nan 8.380 nan 0.000 0.567 373 L N 2.872 124.072 121.223 -0.038 0.000 2.805 373 L HA 0.378 4.832 4.340 0.190 0.000 0.237 373 L C 1.357 178.239 176.870 0.020 0.000 1.252 373 L CA 0.115 54.963 54.840 0.013 0.000 1.064 373 L CB -0.791 41.286 42.059 0.030 0.000 1.361 373 L HN 0.505 nan 8.230 nan 0.000 0.474 374 N N -1.611 117.075 118.700 -0.023 0.000 2.332 374 N HA 0.070 4.924 4.740 0.190 0.000 0.190 374 N C 1.698 177.175 175.510 -0.055 0.000 1.117 374 N CA 0.438 53.473 53.050 -0.024 0.000 0.883 374 N CB 0.966 39.434 38.487 -0.031 0.000 1.089 374 N HN 0.146 nan 8.380 nan 0.000 0.480 375 V N 0.711 120.536 119.914 -0.149 0.000 2.270 375 V HA -0.103 4.131 4.120 0.190 0.000 0.245 375 V C 0.814 176.784 176.094 -0.207 0.000 1.043 375 V CA 1.383 63.504 62.300 -0.299 0.000 1.014 375 V CB -0.507 30.922 31.823 -0.656 0.000 0.645 375 V HN 0.156 nan 8.190 nan 0.000 0.447 376 Y N -1.082 119.276 120.300 0.096 0.000 2.403 376 Y HA 0.291 4.955 4.550 0.189 0.000 0.323 376 Y C 1.825 177.734 175.900 0.014 0.000 1.226 376 Y CA -0.088 58.037 58.100 0.041 0.000 1.235 376 Y CB 1.350 39.807 38.460 -0.004 0.000 1.248 376 Y HN -0.203 nan 8.280 nan 0.000 0.489 377 S N 0.215 116.012 115.700 0.161 0.000 2.359 377 S HA -0.190 4.394 4.470 0.190 0.000 0.224 377 S C 1.845 176.472 174.600 0.043 0.000 1.035 377 S CA 2.273 60.513 58.200 0.067 0.000 1.018 377 S CB -0.448 62.767 63.200 0.025 0.000 0.876 377 S HN 0.893 nan 8.310 nan 0.000 0.448 378 T N 0.792 115.340 114.554 -0.011 0.000 2.759 378 T HA -0.059 4.405 4.350 0.190 0.000 0.269 378 T C 1.867 176.630 174.700 0.105 0.000 1.042 378 T CA 1.310 63.399 62.100 -0.018 0.000 1.140 378 T CB -0.974 67.791 68.868 -0.172 0.000 0.864 378 T HN 0.528 nan 8.240 nan 0.000 0.455 379 G N 1.651 110.577 108.800 0.211 0.000 2.404 379 G HA2 -0.191 3.883 3.960 0.190 0.000 0.215 379 G HA3 -0.191 3.883 3.960 0.190 0.000 0.215 379 G C 1.708 176.680 174.900 0.121 0.000 1.174 379 G CA 0.204 45.454 45.100 0.249 0.000 0.780 379 G HN 0.413 nan 8.290 nan 0.000 0.537 380 R N 0.448 121.004 120.500 0.094 0.000 2.127 380 R HA -0.054 4.400 4.340 0.190 0.000 0.238 380 R C 2.554 178.882 176.300 0.046 0.000 1.134 380 R CA 1.287 57.421 56.100 0.056 0.000 0.975 380 R CB -0.249 30.079 30.300 0.046 0.000 0.865 380 R HN 0.333 nan 8.270 nan 0.000 0.447 381 K N 0.763 121.193 120.400 0.049 0.000 1.985 381 K HA -0.096 4.338 4.320 0.190 0.000 0.210 381 K C 2.169 178.792 176.600 0.039 0.000 1.047 381 K CA 1.192 57.501 56.287 0.036 0.000 0.932 381 K CB -0.220 32.298 32.500 0.030 0.000 0.716 381 K HN 0.081 nan 8.250 nan 0.000 0.439 382 L N 1.228 122.483 121.223 0.053 0.000 2.127 382 L HA -0.220 4.235 4.340 0.190 0.000 0.211 382 L C 2.302 179.194 176.870 0.038 0.000 1.089 382 L CA 0.954 55.823 54.840 0.048 0.000 0.757 382 L CB -0.333 41.766 42.059 0.066 0.000 0.899 382 L HN 0.221 nan 8.230 nan 0.000 0.434 383 L N -0.579 120.667 121.223 0.038 0.000 2.005 383 L HA -0.224 4.230 4.340 0.190 0.000 0.207 383 L C 2.583 179.467 176.870 0.022 0.000 1.072 383 L CA 1.148 56.004 54.840 0.027 0.000 0.744 383 L CB -0.403 41.671 42.059 0.025 0.000 0.895 383 L HN 0.145 nan 8.230 nan 0.000 0.433 384 K N 0.568 120.981 120.400 0.022 0.000 2.360 384 K HA -0.133 4.301 4.320 0.190 0.000 0.201 384 K C 1.515 178.125 176.600 0.017 0.000 1.046 384 K CA 1.207 57.505 56.287 0.018 0.000 0.940 384 K CB -0.173 32.337 32.500 0.017 0.000 0.748 384 K HN 0.301 nan 8.250 nan 0.000 0.465 385 A N -0.754 122.077 122.820 0.019 0.000 2.307 385 A HA 0.353 4.787 4.320 0.190 0.000 0.218 385 A C 1.056 178.650 177.584 0.017 0.000 1.228 385 A CA 0.419 52.467 52.037 0.017 0.000 0.857 385 A CB -0.455 18.556 19.000 0.019 0.000 0.897 385 A HN 0.367 nan 8.150 nan 0.000 0.495 386 G N -0.800 108.010 108.800 0.017 0.000 2.198 386 G HA2 -0.168 3.906 3.960 0.190 0.000 0.257 386 G HA3 -0.168 3.906 3.960 0.190 0.000 0.257 386 G C 0.000 174.911 174.900 0.018 0.000 1.042 386 G CA 0.177 45.286 45.100 0.016 0.000 0.791 386 G HN 0.755 nan 8.290 nan 0.000 0.502 387 V N 1.312 121.238 119.914 0.020 0.000 2.432 387 V HA 0.402 4.636 4.120 0.190 0.000 0.275 387 V C 1.173 177.278 176.094 0.019 0.000 1.043 387 V CA -0.583 61.730 62.300 0.021 0.000 0.925 387 V CB 1.486 33.324 31.823 0.025 0.000 0.985 387 V HN 0.336 nan 8.190 nan 0.000 0.466 388 I N 8.519 129.100 120.570 0.019 0.000 2.421 388 I HA 0.196 4.480 4.170 0.190 0.000 0.291 388 I C -1.861 174.264 176.117 0.014 0.000 1.089 388 I CA -1.355 59.955 61.300 0.016 0.000 1.354 388 I CB 0.997 39.008 38.000 0.018 0.000 1.413 388 I HN 0.450 nan 8.210 nan 0.000 0.513 389 P HA 0.094 nan 4.420 nan 0.000 0.280 389 P C -0.286 177.014 177.300 0.000 0.000 1.300 389 P CA -0.391 62.710 63.100 0.001 0.000 0.785 389 P CB 0.674 32.372 31.700 -0.004 0.000 0.874 390 C N 3.388 122.690 119.300 0.003 0.000 2.554 390 C HA 0.101 4.675 4.460 0.190 0.000 0.434 390 C C 1.664 176.653 174.990 -0.001 0.000 1.316 390 C CA 0.045 59.066 59.018 0.005 0.000 1.671 390 C CB -2.628 25.122 27.740 0.017 0.000 2.172 390 C HN 0.671 nan 8.230 nan 0.000 0.601 391 E N 2.185 122.381 120.200 -0.007 0.000 3.538 391 E HA -0.264 4.200 4.350 0.190 0.000 0.425 391 E C 0.517 177.111 176.600 -0.010 0.000 1.612 391 E CA 2.466 58.861 56.400 -0.009 0.000 1.581 391 E CB -0.265 29.430 29.700 -0.009 0.000 1.518 391 E HN 0.820 nan 8.360 nan 0.000 0.424 395 P HA -0.133 nan 4.420 nan 0.000 0.214 395 P C 0.980 178.326 177.300 0.077 0.000 1.163 395 P CA 1.584 64.704 63.100 0.033 0.000 0.883 395 P CB 0.213 31.924 31.700 0.019 0.000 0.788 396 E N -1.025 119.176 120.200 0.001 0.000 2.153 396 E HA -0.123 4.341 4.350 0.190 0.000 0.194 396 E C 1.649 178.301 176.600 0.086 0.000 0.988 396 E CA 1.448 57.851 56.400 0.005 0.000 0.811 396 E CB -1.799 27.586 29.700 -0.526 0.000 0.746 396 E HN 0.227 nan 8.360 nan 0.000 0.466 397 T N 1.338 115.902 114.554 0.017 0.000 2.857 397 T HA 0.071 4.535 4.350 0.190 0.000 0.266 397 T C 2.006 176.793 174.700 0.145 0.000 1.048 397 T CA 1.349 63.494 62.100 0.076 0.000 1.139 397 T CB -0.171 68.717 68.868 0.034 0.000 0.874 397 T HN 0.385 nan 8.240 nan 0.000 0.455 398 A N 0.742 123.637 122.820 0.126 0.000 1.933 398 A HA -0.081 4.354 4.320 0.190 0.000 0.218 398 A C 2.042 179.726 177.584 0.167 0.000 1.175 398 A CA 1.492 53.598 52.037 0.116 0.000 0.628 398 A CB -0.936 18.122 19.000 0.097 0.000 0.814 398 A HN 0.602 nan 8.150 nan 0.000 0.444 399 Y N 0.923 121.295 120.300 0.120 0.000 2.070 399 Y HA -0.219 4.445 4.550 0.190 0.000 0.280 399 Y C 2.256 178.274 175.900 0.197 0.000 1.148 399 Y CA 2.137 60.341 58.100 0.173 0.000 1.125 399 Y CB -0.796 37.813 38.460 0.248 0.000 0.975 399 Y HN 0.037 nan 8.280 nan 0.000 0.492 400 V N 1.517 121.450 119.914 0.033 0.000 2.332 400 V HA -0.296 3.938 4.120 0.190 0.000 0.248 400 V C 2.586 178.629 176.094 -0.085 0.000 1.055 400 V CA 2.330 64.596 62.300 -0.056 0.000 1.038 400 V CB -0.737 31.119 31.823 0.056 0.000 0.651 400 V HN 0.363 nan 8.190 nan 0.000 0.450 401 K N -0.411 119.902 120.400 -0.145 0.000 2.209 401 K HA -0.102 4.332 4.320 0.190 0.000 0.204 401 K C 1.117 177.636 176.600 -0.134 0.000 1.048 401 K CA 0.663 56.676 56.287 -0.457 0.000 0.940 401 K CB -0.259 31.981 32.500 -0.435 0.000 0.729 401 K HN 0.313 nan 8.250 nan 0.000 0.451 405 V N 2.898 122.809 119.914 -0.006 0.000 2.490 405 V HA -0.276 3.958 4.120 0.190 0.000 0.250 405 V C 1.925 177.952 176.094 -0.112 0.000 1.061 405 V CA 2.218 64.391 62.300 -0.212 0.000 1.064 405 V CB -0.802 30.986 31.823 -0.057 0.000 0.670 405 V HN 0.255 nan 8.190 nan 0.000 0.461 406 L N 0.106 121.314 121.223 -0.025 0.000 2.179 406 L HA 0.035 4.489 4.340 0.190 0.000 0.208 406 L C 2.490 179.356 176.870 -0.006 0.000 1.096 406 L CA 1.346 56.181 54.840 -0.008 0.000 0.779 406 L CB -0.956 41.108 42.059 0.008 0.000 0.922 406 L HN 0.466 nan 8.230 nan 0.000 0.443 407 G N -1.824 106.983 108.800 0.012 0.000 2.653 407 G HA2 -0.179 3.895 3.960 0.190 0.000 0.212 407 G HA3 -0.179 3.895 3.960 0.190 0.000 0.212 407 G C 1.205 176.067 174.900 -0.062 0.000 1.138 407 G CA 0.292 45.387 45.100 -0.008 0.000 0.782 407 G HN 0.497 nan 8.290 nan 0.000 0.535 408 H N -1.332 117.600 119.070 -0.231 0.000 2.855 408 H HA 0.152 4.822 4.556 0.191 0.000 0.259 408 H C 0.125 175.355 175.328 -0.163 0.000 0.972 408 H CA 0.779 56.675 56.048 -0.253 0.000 1.213 408 H CB 1.353 30.876 29.762 -0.399 0.000 1.451 408 H HN 0.246 nan 8.280 nan 0.000 0.484 409 T N -0.573 113.981 114.554 -0.001 0.000 2.749 409 T HA 0.140 4.605 4.350 0.190 0.000 0.310 409 T C -0.010 174.681 174.700 -0.016 0.000 1.496 409 T CA -0.676 61.415 62.100 -0.016 0.000 1.006 409 T CB 2.731 71.590 68.868 -0.015 0.000 1.457 409 T HN -0.012 nan 8.240 nan 0.000 0.497 410 Q N 0.332 120.124 119.800 -0.014 0.000 2.179 410 Q HA 0.193 4.647 4.340 0.190 0.000 0.244 410 Q C 0.249 176.246 176.000 -0.005 0.000 0.808 410 Q CA -0.109 55.689 55.803 -0.009 0.000 0.955 410 Q CB 0.416 29.147 28.738 -0.012 0.000 1.141 410 Q HN 0.549 nan 8.270 nan 0.000 0.485 411 N N 2.155 120.852 118.700 -0.006 0.000 2.427 411 N HA 0.021 4.875 4.740 0.190 0.000 0.269 411 N C 1.047 176.557 175.510 0.001 0.000 1.235 411 N CA 0.158 53.207 53.050 -0.002 0.000 0.934 411 N CB 0.627 39.112 38.487 -0.003 0.000 1.121 411 N HN 0.188 nan 8.380 nan 0.000 0.480 412 L N 3.207 124.432 121.223 0.004 0.000 2.187 412 L HA -0.170 4.284 4.340 0.190 0.000 0.213 412 L C 1.869 178.743 176.870 0.007 0.000 1.100 412 L CA 1.203 56.047 54.840 0.007 0.000 0.765 412 L CB -0.185 41.880 42.059 0.009 0.000 0.904 412 L HN 0.598 nan 8.230 nan 0.000 0.437 413 E N -0.308 119.895 120.200 0.005 0.000 2.106 413 E HA -0.188 4.277 4.350 0.190 0.000 0.192 413 E C 2.097 178.701 176.600 0.006 0.000 0.984 413 E CA 0.714 57.118 56.400 0.006 0.000 0.806 413 E CB 0.037 29.741 29.700 0.005 0.000 0.750 413 E HN 0.380 nan 8.360 nan 0.000 0.458 414 E N 0.595 120.798 120.200 0.005 0.000 2.072 414 E HA -0.108 4.356 4.350 0.190 0.000 0.190 414 E C 2.375 178.977 176.600 0.004 0.000 0.982 414 E CA 0.591 56.993 56.400 0.005 0.000 0.803 414 E CB -0.182 29.518 29.700 -0.000 0.000 0.755 414 E HN 0.098 nan 8.360 nan 0.000 0.453 415 V N 1.987 121.902 119.914 0.001 0.000 2.380 415 V HA -0.304 3.930 4.120 0.190 0.000 0.251 415 V C 2.425 178.524 176.094 0.009 0.000 1.063 415 V CA 1.768 64.070 62.300 0.002 0.000 1.055 415 V CB -0.515 31.311 31.823 0.006 0.000 0.657 415 V HN 0.203 nan 8.190 nan 0.000 0.455 416 R N 0.261 120.767 120.500 0.009 0.000 2.126 416 R HA -0.101 4.354 4.340 0.190 0.000 0.224 416 R C 1.333 177.637 176.300 0.007 0.000 1.128 416 R CA 1.040 57.145 56.100 0.008 0.000 0.895 416 R CB -0.448 29.856 30.300 0.007 0.000 0.817 416 R HN 0.475 nan 8.270 nan 0.000 0.435 421 T N 0.351 114.804 114.554 -0.167 0.000 2.771 421 T HA 0.198 4.662 4.350 0.190 0.000 0.281 421 T C 0.048 174.449 174.700 -0.499 0.000 0.982 421 T CA -0.078 61.830 62.100 -0.320 0.000 0.978 421 T CB 1.714 70.352 68.868 -0.383 0.000 0.930 421 T HN 0.085 nan 8.240 nan 0.000 0.447 422 N N 2.802 121.304 118.700 -0.331 0.000 2.466 422 N HA 0.100 4.954 4.740 0.190 0.000 0.263 422 N C 0.327 175.705 175.510 -0.220 0.000 1.178 422 N CA -0.121 52.794 53.050 -0.226 0.000 0.983 422 N CB 0.264 38.685 38.487 -0.110 0.000 1.331 422 N HN 0.659 nan 8.380 nan 0.000 0.500 423 Y N 1.780 122.169 120.300 0.149 0.000 2.420 423 Y HA 0.111 4.776 4.550 0.191 0.000 0.292 423 Y C 1.273 177.176 175.900 0.004 0.000 1.119 423 Y CA 0.160 58.341 58.100 0.135 0.000 1.229 423 Y CB 0.439 39.067 38.460 0.279 0.000 1.026 423 Y HN 0.495 nan 8.280 nan 0.000 0.554 424 A N -0.557 122.282 122.820 0.032 0.000 3.005 424 A HA 0.690 5.124 4.320 0.190 0.000 0.282 424 A C -0.189 177.333 177.584 -0.104 0.000 1.218 424 A CA -0.228 51.738 52.037 -0.119 0.000 0.703 424 A CB -0.318 18.465 19.000 -0.362 0.000 1.387 424 A HN 0.040 nan 8.150 nan 0.000 0.592 425 G N 0.245 108.963 108.800 -0.137 0.000 2.394 425 G HA2 0.468 4.543 3.960 0.190 0.000 0.298 425 G HA3 0.468 4.543 3.960 0.190 0.000 0.298 425 G C 0.157 175.001 174.900 -0.094 0.000 1.087 425 G CA 0.681 45.725 45.100 -0.094 0.000 1.035 425 G HN 0.796 nan 8.290 nan 0.000 0.420 426 E N 2.277 122.448 120.200 -0.049 0.000 2.820 426 E HA 0.073 4.537 4.350 0.190 0.000 0.210 426 E C 0.060 176.654 176.600 -0.010 0.000 1.005 426 E CA -0.198 56.196 56.400 -0.010 0.000 1.678 426 E CB 0.373 30.127 29.700 0.090 0.000 2.013 426 E HN 0.446 nan 8.360 nan 0.000 1.011 427 I N 1.967 122.525 120.570 -0.020 0.000 2.525 427 I HA 0.369 4.653 4.170 0.190 0.000 0.301 427 I C -0.522 175.565 176.117 -0.050 0.000 0.992 427 I CA -0.645 60.638 61.300 -0.029 0.000 1.162 427 I CB 2.178 40.159 38.000 -0.032 0.000 1.332 427 I HN -0.044 nan 8.210 nan 0.000 0.458 428 T N 5.420 119.941 114.554 -0.055 0.000 2.863 428 T HA 0.302 4.767 4.350 0.190 0.000 0.285 428 T C -1.839 172.803 174.700 -0.097 0.000 1.009 428 T CA -1.135 60.908 62.100 -0.095 0.000 0.989 428 T CB 2.201 71.016 68.868 -0.088 0.000 1.004 428 T HN 0.350 nan 8.240 nan 0.000 0.455 429 P HA -0.034 nan 4.420 nan 0.000 0.216 429 P C -0.559 176.773 177.300 0.053 0.000 1.153 429 P CA 1.322 64.371 63.100 -0.084 0.000 0.858 429 P CB 0.014 31.614 31.700 -0.167 0.000 0.789 430 Y N -5.803 114.505 120.300 0.012 0.000 2.624 430 Y HA 0.560 5.222 4.550 0.187 0.000 0.334 430 Y C -0.948 174.970 175.900 0.030 0.000 1.155 430 Y CA -1.608 56.502 58.100 0.017 0.000 1.046 430 Y CB -0.164 38.306 38.460 0.017 0.000 1.316 430 Y HN -0.433 nan 8.280 nan 0.000 0.457 431 T N 2.910 117.627 114.554 0.273 0.000 2.780 431 T HA 0.464 4.929 4.350 0.190 0.000 0.294 431 T C 0.017 174.890 174.700 0.288 0.000 0.949 431 T CA -0.746 61.473 62.100 0.199 0.000 1.074 431 T CB 0.401 69.348 68.868 0.132 0.000 0.910 431 T HN 0.559 nan 8.240 nan 0.000 0.501 432 R N 1.138 121.790 120.500 0.253 0.000 2.560 432 R HA 0.303 4.757 4.340 0.190 0.000 0.270 432 R C 0.829 177.290 176.300 0.269 0.000 1.074 432 R CA -0.702 55.564 56.100 0.278 0.000 1.140 432 R CB 0.349 30.781 30.300 0.221 0.000 1.073 432 R HN 0.597 nan 8.270 nan 0.000 0.527 433 F N 1.892 121.909 119.950 0.110 0.000 2.206 433 F HA -0.100 4.438 4.527 0.019 0.000 0.298 433 F C 1.245 177.110 175.800 0.108 0.000 1.090 433 F CA 1.228 59.284 58.000 0.093 0.000 1.323 433 F CB -0.012 39.029 39.000 0.069 0.000 1.028 433 F HN 0.538 nan 8.300 nan 0.000 0.492 434 D N -0.676 119.689 120.400 -0.058 0.000 2.870 434 D HA -0.004 4.751 4.640 0.190 0.000 0.241 434 D C 1.121 177.401 176.300 -0.033 0.000 1.234 434 D CA 0.435 54.337 54.000 -0.164 0.000 0.844 434 D CB -0.519 40.250 40.800 -0.052 0.000 1.051 434 D HN 0.244 nan 8.370 nan 0.000 0.469 435 T N -1.308 113.262 114.554 0.027 0.000 3.003 435 T HA 0.028 4.492 4.350 0.190 0.000 0.261 435 T C -0.604 174.245 174.700 0.247 0.000 1.003 435 T CA -0.399 61.780 62.100 0.130 0.000 0.917 435 T CB -0.133 68.827 68.868 0.154 0.000 1.084 435 T HN 0.189 nan 8.240 nan 0.000 0.522 436 Y N 2.158 122.429 120.300 -0.048 0.000 2.326 436 Y HA 0.486 5.142 4.550 0.177 0.000 0.337 436 Y C 0.446 176.133 175.900 -0.356 0.000 1.023 436 Y CA -2.002 55.959 58.100 -0.232 0.000 1.143 436 Y CB 0.665 38.989 38.460 -0.227 0.000 1.183 436 Y HN 0.043 nan 8.280 nan 0.000 0.485 437 L N 2.903 123.600 121.223 -0.876 0.000 4.988 437 L HA -0.330 4.124 4.340 0.190 0.000 0.439 437 L C 0.811 177.536 176.870 -0.243 0.000 1.080 437 L CA 1.220 55.657 54.840 -0.671 0.000 1.018 437 L CB -1.884 39.613 42.059 -0.936 0.000 1.945 437 L HN 0.738 nan 8.230 nan 0.000 0.782 438 R N 0.000 120.440 120.500 -0.101 0.000 2.786 438 R HA 0.000 4.454 4.340 0.190 0.000 0.208 438 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 438 R CB 0.000 30.305 30.300 0.008 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535