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 2qvj_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 0.951 120.863 119.914 -0.003 0.000 3.048 3 V HA 0.288 4.407 4.120 -0.001 0.000 0.241 3 V C 1.100 177.193 176.094 -0.003 0.000 1.129 3 V CA 1.146 63.444 62.300 -0.003 0.000 1.128 3 V CB 0.358 32.179 31.823 -0.003 0.000 0.849 3 V HN 0.828 nan 8.190 nan 0.000 0.475 4 T N -0.062 114.490 114.554 -0.003 0.000 2.779 4 T HA 0.732 5.082 4.350 -0.001 0.000 0.280 4 T C -0.803 173.896 174.700 -0.002 0.000 0.987 4 T CA -0.473 61.626 62.100 -0.002 0.000 0.966 4 T CB 1.800 70.667 68.868 -0.002 0.000 0.933 4 T HN -0.067 nan 8.240 nan 0.000 0.442 5 V N 3.451 123.364 119.914 -0.002 0.000 2.435 5 V HA 0.569 4.689 4.120 -0.001 0.000 0.290 5 V C -0.256 175.837 176.094 -0.002 0.000 1.030 5 V CA -0.972 61.327 62.300 -0.002 0.000 0.881 5 V CB 1.321 33.143 31.823 -0.002 0.000 0.983 5 V HN 0.862 nan 8.190 nan 0.000 0.445 6 K N 3.077 123.476 120.400 -0.001 0.000 2.203 6 K HA 0.616 4.936 4.320 -0.001 0.000 0.251 6 K C -0.413 176.186 176.600 -0.001 0.000 0.944 6 K CA -0.734 55.552 56.287 -0.001 0.000 0.829 6 K CB 1.825 34.324 32.500 -0.001 0.000 1.125 6 K HN 0.555 nan 8.250 nan 0.000 0.430 7 R N 2.775 123.274 120.500 -0.001 0.000 2.202 7 R HA 0.115 4.455 4.340 -0.001 0.000 0.334 7 R C 0.956 177.255 176.300 -0.001 0.000 1.036 7 R CA -0.303 55.797 56.100 -0.001 0.000 0.878 7 R CB 0.218 30.518 30.300 -0.001 0.000 1.067 7 R HN 0.847 nan 8.270 nan 0.000 0.457 8 I N 2.938 123.508 120.570 -0.001 0.000 2.315 8 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 8 I C 1.127 177.244 176.117 -0.001 0.000 1.125 8 I CA 1.497 62.797 61.300 -0.001 0.000 1.392 8 I CB -0.263 37.737 38.000 -0.001 0.000 1.065 8 I HN 0.559 nan 8.210 nan 0.000 0.424 9 I N 2.116 122.685 120.570 -0.001 0.000 2.163 9 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 9 I C 1.533 177.650 176.117 -0.001 0.000 1.081 9 I CA 2.028 63.328 61.300 -0.000 0.000 1.353 9 I CB -0.747 37.253 38.000 -0.000 0.000 1.054 9 I HN 0.503 nan 8.210 nan 0.000 0.407 10 D N -2.141 118.259 120.400 -0.001 0.000 2.513 10 D HA 0.105 4.744 4.640 -0.001 0.000 0.222 10 D C 0.910 177.210 176.300 -0.001 0.000 1.210 10 D CA -0.137 53.863 54.000 -0.001 0.000 0.825 10 D CB -0.363 40.436 40.800 -0.001 0.000 1.037 10 D HN 0.194 nan 8.370 nan 0.000 0.506 11 N N -0.523 118.177 118.700 -0.001 0.000 2.900 11 N HA -0.201 4.538 4.740 -0.001 0.000 0.240 11 N C -0.811 174.698 175.510 -0.001 0.000 0.953 11 N CA 1.532 54.581 53.050 -0.001 0.000 0.950 11 N CB -1.664 36.823 38.487 -0.001 0.000 1.102 11 N HN 0.325 nan 8.380 nan 0.000 0.593 12 T N 0.263 114.816 114.554 -0.001 0.000 2.932 12 T HA 0.285 4.635 4.350 -0.001 0.000 0.312 12 T C 0.553 175.252 174.700 -0.001 0.000 1.071 12 T CA -0.062 62.038 62.100 -0.001 0.000 1.128 12 T CB 1.389 70.256 68.868 -0.001 0.000 0.984 12 T HN 0.098 nan 8.240 nan 0.000 0.549 13 V N 3.819 123.732 119.914 -0.001 0.000 2.498 13 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 13 V C 0.236 176.329 176.094 -0.001 0.000 1.048 13 V CA -0.489 61.810 62.300 -0.001 0.000 0.967 13 V CB 0.989 32.811 31.823 -0.001 0.000 0.988 13 V HN 0.769 nan 8.190 nan 0.000 0.473 14 I N 5.184 125.753 120.570 -0.001 0.000 2.465 14 I HA 0.533 4.703 4.170 -0.001 0.000 0.291 14 I C -0.837 175.279 176.117 -0.002 0.000 1.014 14 I CA -0.608 60.691 61.300 -0.002 0.000 1.093 14 I CB 1.912 39.911 38.000 -0.001 0.000 1.267 14 I HN 0.357 nan 8.210 nan 0.000 0.431 15 V N 8.452 128.365 119.914 -0.002 0.000 2.294 15 V HA 0.367 4.487 4.120 -0.001 0.000 0.272 15 V C -2.201 173.891 176.094 -0.003 0.000 1.027 15 V CA -1.509 60.789 62.300 -0.002 0.000 0.823 15 V CB 0.548 32.370 31.823 -0.002 0.000 1.030 15 V HN 0.644 nan 8.190 nan 0.000 0.457 16 P HA 0.364 nan 4.420 nan 0.000 0.270 16 P C -0.477 176.820 177.300 -0.004 0.000 1.242 16 P CA -0.030 63.068 63.100 -0.004 0.000 0.768 16 P CB 0.517 32.215 31.700 -0.004 0.000 0.820 17 K N 2.317 122.715 120.400 -0.004 0.000 2.395 17 K HA 0.704 5.024 4.320 -0.001 0.000 0.247 17 K C -0.639 175.958 176.600 -0.005 0.000 0.973 17 K CA -0.861 55.424 56.287 -0.005 0.000 0.828 17 K CB 1.933 34.430 32.500 -0.004 0.000 1.272 17 K HN 0.280 nan 8.250 nan 0.000 0.439 18 L N 1.492 122.712 121.223 -0.006 0.000 2.350 18 L HA 0.513 4.853 4.340 -0.001 0.000 0.260 18 L C -2.209 174.657 176.870 -0.006 0.000 1.015 18 L CA -2.233 52.603 54.840 -0.007 0.000 0.821 18 L CB 1.681 43.735 42.059 -0.009 0.000 1.370 18 L HN 0.464 nan 8.230 nan 0.000 0.416 19 P HA 0.193 nan 4.420 nan 0.000 0.268 19 P C -0.715 176.581 177.300 -0.006 0.000 1.204 19 P CA -0.292 62.805 63.100 -0.005 0.000 0.768 19 P CB 0.637 32.334 31.700 -0.004 0.000 0.842 20 A N 2.920 125.737 122.820 -0.005 0.000 2.492 20 A HA 0.094 4.414 4.320 -0.001 0.000 0.254 20 A C 0.433 178.014 177.584 -0.005 0.000 1.091 20 A CA -0.194 51.840 52.037 -0.005 0.000 0.768 20 A CB -0.435 18.563 19.000 -0.003 0.000 1.028 20 A HN 0.706 nan 8.150 nan 0.000 0.498 21 N N 2.764 121.460 118.700 -0.008 0.000 2.898 21 N HA 0.161 4.900 4.740 -0.001 0.000 0.245 21 N C -1.079 174.427 175.510 -0.007 0.000 1.185 21 N CA -0.072 52.973 53.050 -0.008 0.000 0.879 21 N CB 0.375 38.854 38.487 -0.014 0.000 1.157 21 N HN 0.727 nan 8.380 nan 0.000 0.503 22 E N 2.135 122.334 120.200 -0.002 0.000 2.028 22 E HA 0.100 4.449 4.350 -0.001 0.000 0.266 22 E C -1.162 175.441 176.600 0.004 0.000 0.962 22 E CA -0.554 55.846 56.400 0.000 0.000 0.784 22 E CB 0.658 30.358 29.700 0.001 0.000 1.114 22 E HN 0.433 nan 8.360 nan 0.000 0.414 23 D N 3.110 123.513 120.400 0.004 0.000 2.363 23 D HA 0.228 4.867 4.640 -0.001 0.000 0.258 23 D C -2.552 173.752 176.300 0.007 0.000 1.259 23 D CA -2.036 51.971 54.000 0.012 0.000 0.921 23 D CB 0.750 41.563 40.800 0.022 0.000 1.201 23 D HN 0.060 nan 8.370 nan 0.000 0.524 24 P HA 0.033 nan 4.420 nan 0.000 0.269 24 P C -0.081 177.208 177.300 -0.020 0.000 1.211 24 P CA -0.529 62.571 63.100 -0.001 0.000 0.781 24 P CB 0.876 32.582 31.700 0.010 0.000 0.877 25 V N 1.512 121.392 119.914 -0.058 0.000 2.743 25 V HA 0.183 4.303 4.120 -0.001 0.000 0.301 25 V C 0.017 175.997 176.094 -0.189 0.000 1.057 25 V CA -0.301 61.910 62.300 -0.148 0.000 1.006 25 V CB 1.124 32.795 31.823 -0.255 0.000 1.024 25 V HN 0.493 nan 8.190 nan 0.000 0.473 26 E N 4.342 124.409 120.200 -0.221 0.000 2.141 26 E HA 0.327 4.676 4.350 -0.001 0.000 0.259 26 E C -1.732 174.772 176.600 -0.158 0.000 0.883 26 E CA -0.362 55.965 56.400 -0.122 0.000 0.744 26 E CB 1.479 31.156 29.700 -0.039 0.000 1.150 26 E HN 0.621 nan 8.360 nan 0.000 0.420 27 Y N 2.499 122.815 120.300 0.027 0.000 2.309 27 Y HA 0.093 4.643 4.550 -0.001 0.000 0.327 27 Y C -1.329 174.607 175.900 0.060 0.000 1.172 27 Y CA -1.944 56.197 58.100 0.068 0.000 1.280 27 Y CB 0.367 38.880 38.460 0.088 0.000 1.234 27 Y HN 0.501 nan 8.280 nan 0.000 0.512 28 P HA -0.256 nan 4.420 nan 0.000 0.216 28 P C 1.109 178.314 177.300 -0.159 0.000 1.150 28 P CA 2.349 65.431 63.100 -0.029 0.000 0.843 28 P CB 0.144 31.819 31.700 -0.043 0.000 0.787 29 A N -0.175 122.664 122.820 0.031 0.000 1.972 29 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 29 A C 1.907 179.612 177.584 0.202 0.000 1.169 29 A CA 1.766 53.916 52.037 0.188 0.000 0.635 29 A CB -1.224 18.001 19.000 0.374 0.000 0.810 29 A HN 0.111 nan 8.150 nan 0.000 0.446 30 D N -1.971 118.524 120.400 0.159 0.000 2.312 30 D HA -0.100 4.540 4.640 -0.001 0.000 0.211 30 D C 1.434 177.755 176.300 0.034 0.000 0.964 30 D CA 0.888 54.953 54.000 0.108 0.000 0.877 30 D CB -0.218 40.656 40.800 0.122 0.000 0.924 30 D HN 0.684 nan 8.370 nan 0.000 0.515 31 Y N 0.204 120.405 120.300 -0.165 0.000 2.200 31 Y HA -0.166 4.383 4.550 -0.001 0.000 0.290 31 Y C 1.478 177.115 175.900 -0.438 0.000 1.137 31 Y CA 1.353 59.221 58.100 -0.387 0.000 1.163 31 Y CB -0.218 37.839 38.460 -0.672 0.000 0.988 31 Y HN -0.187 nan 8.280 nan 0.000 0.518 32 F N -0.375 119.599 119.950 0.040 0.000 2.797 32 F HA 0.198 4.725 4.527 -0.001 0.000 0.302 32 F C 2.196 177.988 175.800 -0.014 0.000 1.130 32 F CA 0.314 58.324 58.000 0.015 0.000 1.387 32 F CB -0.193 38.867 39.000 0.101 0.000 1.107 32 F HN -0.072 nan 8.300 nan 0.000 0.577 33 R N 0.492 121.040 120.500 0.080 0.000 2.300 33 R HA 0.054 4.394 4.340 -0.001 0.000 0.199 33 R C 1.208 177.482 176.300 -0.043 0.000 0.920 33 R CA 0.666 56.789 56.100 0.039 0.000 1.046 33 R CB 0.208 30.536 30.300 0.047 0.000 0.984 33 R HN 0.249 nan 8.270 nan 0.000 0.493 34 K N -1.533 118.779 120.400 -0.147 0.000 2.436 34 K HA 0.164 4.484 4.320 -0.001 0.000 0.198 34 K C 0.056 176.496 176.600 -0.266 0.000 1.174 34 K CA 0.058 56.223 56.287 -0.203 0.000 0.951 34 K CB 1.155 33.506 32.500 -0.249 0.000 1.040 34 K HN -0.140 nan 8.250 nan 0.000 0.536 35 S N 0.056 115.527 115.700 -0.382 0.000 2.537 35 S HA 0.330 4.800 4.470 -0.001 0.000 0.270 35 S C -0.918 173.583 174.600 -0.166 0.000 1.142 35 S CA -0.704 57.293 58.200 -0.337 0.000 0.870 35 S CB 1.410 64.288 63.200 -0.537 0.000 1.112 35 S HN 0.062 nan 8.310 nan 0.000 0.466 36 K N 1.593 121.982 120.400 -0.017 0.000 2.399 36 K HA 0.214 4.534 4.320 -0.001 0.000 0.204 36 K C -0.141 176.546 176.600 0.145 0.000 1.023 36 K CA 0.009 56.379 56.287 0.137 0.000 1.127 36 K CB 0.330 32.883 32.500 0.088 0.000 0.856 36 K HN 0.724 nan 8.250 nan 0.000 0.514 37 E N 0.377 120.624 120.200 0.079 0.000 2.366 37 E HA 0.329 4.678 4.350 -0.001 0.000 0.278 37 E C -1.000 175.621 176.600 0.035 0.000 0.923 37 E CA -0.829 55.597 56.400 0.042 0.000 0.761 37 E CB 1.485 31.177 29.700 -0.013 0.000 1.231 37 E HN -0.052 nan 8.360 nan 0.000 0.443 38 I N 2.407 122.938 120.570 -0.065 0.000 2.307 38 I HA 0.261 4.431 4.170 -0.001 0.000 0.287 38 I C -2.242 173.814 176.117 -0.103 0.000 1.054 38 I CA -2.318 58.906 61.300 -0.127 0.000 1.218 38 I CB 1.035 38.807 38.000 -0.380 0.000 1.398 38 I HN 0.260 nan 8.210 nan 0.000 0.475 39 P HA 0.106 nan 4.420 nan 0.000 0.274 39 P C -0.426 176.749 177.300 -0.207 0.000 1.291 39 P CA -0.118 62.840 63.100 -0.237 0.000 0.815 39 P CB 0.465 32.009 31.700 -0.260 0.000 0.897 40 L N 5.275 126.378 121.223 -0.199 0.000 2.282 40 L HA 0.266 4.606 4.340 -0.001 0.000 0.287 40 L C -0.368 176.370 176.870 -0.220 0.000 1.075 40 L CA -0.825 53.954 54.840 -0.101 0.000 0.839 40 L CB -0.035 42.021 42.059 -0.005 0.000 1.219 40 L HN 0.385 nan 8.230 nan 0.000 0.434 41 Y N 5.149 125.412 120.300 -0.062 0.000 2.734 41 Y HA 0.023 4.573 4.550 -0.001 0.000 0.353 41 Y C 0.735 176.556 175.900 -0.131 0.000 1.244 41 Y CA -0.344 57.701 58.100 -0.091 0.000 1.950 41 Y CB -0.156 38.266 38.460 -0.064 0.000 2.028 41 Y HN 0.506 nan 8.280 nan 0.000 0.421 42 I N 3.709 124.192 120.570 -0.145 0.000 2.366 42 I HA 0.012 4.182 4.170 -0.001 0.000 0.302 42 I C 0.448 176.435 176.117 -0.217 0.000 1.194 42 I CA -0.484 60.667 61.300 -0.249 0.000 1.667 42 I CB -1.081 36.583 38.000 -0.561 0.000 1.501 42 I HN 0.382 nan 8.210 nan 0.000 0.776 43 N N 4.199 122.845 118.700 -0.090 0.000 2.340 43 N HA 0.021 4.761 4.740 -0.001 0.000 0.236 43 N C -0.327 175.133 175.510 -0.083 0.000 1.296 43 N CA 0.109 53.118 53.050 -0.068 0.000 0.896 43 N CB 0.032 38.499 38.487 -0.033 0.000 1.127 43 N HN 0.486 nan 8.380 nan 0.000 0.442 44 T N -0.722 113.798 114.554 -0.056 0.000 0.877 44 T HA -0.173 4.177 4.350 -0.001 0.000 0.737 44 T C -0.140 174.545 174.700 -0.025 0.000 0.986 44 T CA 0.774 62.859 62.100 -0.024 0.000 3.897 44 T CB -1.091 67.777 68.868 0.000 0.000 2.204 44 T HN 0.889 nan 8.240 nan 0.000 0.386 45 T N 4.129 118.676 114.554 -0.012 0.000 3.418 45 T HA 0.478 4.828 4.350 -0.001 0.000 0.315 45 T C -0.630 174.092 174.700 0.037 0.000 1.447 45 T CA -0.849 61.257 62.100 0.010 0.000 1.641 45 T CB -0.041 68.813 68.868 -0.024 0.000 0.904 45 T HN 0.776 nan 8.240 nan 0.000 0.640 46 K N 1.491 121.924 120.400 0.056 0.000 2.613 46 K HA 0.620 4.940 4.320 -0.001 0.000 0.248 46 K C -0.724 175.915 176.600 0.065 0.000 0.959 46 K CA -1.023 55.296 56.287 0.054 0.000 0.855 46 K CB 1.535 34.065 32.500 0.049 0.000 1.143 46 K HN 0.266 nan 8.250 nan 0.000 0.437 47 S N 2.300 118.028 115.700 0.047 0.000 3.179 47 S HA -0.137 4.332 4.470 -0.001 0.000 0.739 47 S C 0.343 174.975 174.600 0.054 0.000 0.754 47 S CA 0.037 58.259 58.200 0.037 0.000 1.436 47 S CB -0.430 62.784 63.200 0.023 0.000 1.035 47 S HN 0.758 nan 8.310 nan 0.000 0.743 48 L N 5.432 126.683 121.223 0.046 0.000 2.093 48 L HA 0.124 4.464 4.340 -0.001 0.000 0.208 48 L C 2.364 179.284 176.870 0.085 0.000 1.085 48 L CA 2.800 57.686 54.840 0.077 0.000 0.755 48 L CB -0.939 41.138 42.059 0.029 0.000 0.904 48 L HN 0.856 nan 8.230 nan 0.000 0.435 49 S N -0.667 115.049 115.700 0.028 0.000 2.370 49 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 49 S C 1.676 176.244 174.600 -0.053 0.000 1.033 49 S CA 1.707 59.902 58.200 -0.009 0.000 1.011 49 S CB -0.383 62.801 63.200 -0.026 0.000 0.852 49 S HN 0.596 nan 8.310 nan 0.000 0.457 50 D N 1.138 121.499 120.400 -0.065 0.000 2.097 50 D HA -0.015 4.625 4.640 -0.001 0.000 0.197 50 D C 2.000 178.201 176.300 -0.166 0.000 0.984 50 D CA 0.875 54.770 54.000 -0.175 0.000 0.826 50 D CB -0.495 40.229 40.800 -0.127 0.000 0.973 50 D HN 0.373 nan 8.370 nan 0.000 0.460 51 L N 0.378 121.627 121.223 0.045 0.000 2.012 51 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 51 L C 2.601 179.491 176.870 0.033 0.000 1.073 51 L CA 1.127 56.062 54.840 0.159 0.000 0.748 51 L CB -0.349 41.881 42.059 0.284 0.000 0.891 51 L HN -0.021 nan 8.230 nan 0.000 0.431 52 R N 0.322 120.826 120.500 0.007 0.000 2.103 52 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 52 R C 2.245 178.447 176.300 -0.164 0.000 1.142 52 R CA 1.744 57.723 56.100 -0.202 0.000 0.960 52 R CB -0.632 29.645 30.300 -0.039 0.000 0.858 52 R HN 0.375 nan 8.270 nan 0.000 0.439 53 G N -0.795 107.916 108.800 -0.149 0.000 2.422 53 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 53 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 53 G C 0.903 175.746 174.900 -0.095 0.000 1.146 53 G CA 0.737 45.742 45.100 -0.158 0.000 0.769 53 G HN 0.317 nan 8.290 nan 0.000 0.547 54 Y N 0.553 120.787 120.300 -0.109 0.000 2.163 54 Y HA -0.058 4.491 4.550 -0.001 0.000 0.288 54 Y C 3.058 178.929 175.900 -0.048 0.000 1.136 54 Y CA 0.642 58.665 58.100 -0.128 0.000 1.147 54 Y CB -0.748 37.500 38.460 -0.353 0.000 0.987 54 Y HN 0.042 nan 8.280 nan 0.000 0.509 55 V N -1.129 118.832 119.914 0.078 0.000 2.270 55 V HA -0.312 3.808 4.120 -0.001 0.000 0.245 55 V C 2.008 178.135 176.094 0.056 0.000 1.043 55 V CA 1.937 64.251 62.300 0.022 0.000 1.014 55 V CB -1.051 30.656 31.823 -0.194 0.000 0.645 55 V HN 0.398 nan 8.190 nan 0.000 0.447 56 Y N 0.691 120.931 120.300 -0.101 0.000 2.053 56 Y HA -0.314 4.235 4.550 -0.001 0.000 0.277 56 Y C 2.795 178.709 175.900 0.022 0.000 1.159 56 Y CA 2.257 60.330 58.100 -0.046 0.000 1.125 56 Y CB -0.148 38.267 38.460 -0.074 0.000 0.969 56 Y HN 0.167 nan 8.280 nan 0.000 0.492 57 Q N -0.389 119.541 119.800 0.217 0.000 2.230 57 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 57 Q C 2.430 178.487 176.000 0.095 0.000 0.963 57 Q CA 1.075 56.965 55.803 0.144 0.000 0.866 57 Q CB -0.593 28.238 28.738 0.154 0.000 0.931 57 Q HN 0.681 nan 8.270 nan 0.000 0.452 58 G N 0.638 109.510 108.800 0.121 0.000 2.408 58 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 58 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 58 G C 1.554 176.531 174.900 0.129 0.000 1.150 58 G CA 0.341 45.523 45.100 0.138 0.000 0.776 58 G HN 0.249 nan 8.290 nan 0.000 0.542 59 L N -0.079 121.206 121.223 0.103 0.000 2.005 59 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 59 L C 2.942 179.844 176.870 0.053 0.000 1.072 59 L CA 1.387 56.295 54.840 0.114 0.000 0.744 59 L CB -0.379 41.741 42.059 0.101 0.000 0.895 59 L HN 0.139 nan 8.230 nan 0.000 0.433 60 K N -0.281 120.098 120.400 -0.036 0.000 2.097 60 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 60 K C 2.071 178.684 176.600 0.023 0.000 1.049 60 K CA 1.581 57.846 56.287 -0.036 0.000 0.933 60 K CB -0.096 32.351 32.500 -0.088 0.000 0.717 60 K HN 0.173 nan 8.250 nan 0.000 0.442 61 S N -0.821 114.906 115.700 0.044 0.000 2.528 61 S HA 0.088 4.557 4.470 -0.001 0.000 0.219 61 S C 1.218 175.856 174.600 0.064 0.000 0.985 61 S CA 0.548 58.781 58.200 0.055 0.000 0.914 61 S CB 0.745 63.983 63.200 0.064 0.000 0.776 61 S HN 0.582 nan 8.310 nan 0.000 0.526 62 G N 2.216 111.065 108.800 0.081 0.000 2.162 62 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 62 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 62 G C -0.131 174.826 174.900 0.096 0.000 0.976 62 G CA -0.105 45.048 45.100 0.089 0.000 0.655 62 G HN 0.454 nan 8.290 nan 0.000 0.533 63 N N 0.007 118.768 118.700 0.103 0.000 2.898 63 N HA 0.470 5.210 4.740 -0.001 0.000 0.245 63 N C -1.014 174.576 175.510 0.133 0.000 1.185 63 N CA 0.031 53.144 53.050 0.104 0.000 0.879 63 N CB 1.714 40.251 38.487 0.083 0.000 1.157 63 N HN 0.283 nan 8.380 nan 0.000 0.503 64 V N 0.898 120.912 119.914 0.167 0.000 2.577 64 V HA 0.360 4.480 4.120 -0.001 0.000 0.303 64 V C -0.120 176.061 176.094 0.145 0.000 1.042 64 V CA -0.544 61.867 62.300 0.185 0.000 0.872 64 V CB 1.971 33.941 31.823 0.245 0.000 0.998 64 V HN 0.457 nan 8.190 nan 0.000 0.423 65 S N 4.626 120.365 115.700 0.065 0.000 2.564 65 S HA 0.203 4.672 4.470 -0.001 0.000 0.278 65 S C 0.941 175.465 174.600 -0.128 0.000 1.333 65 S CA -0.188 57.971 58.200 -0.068 0.000 1.048 65 S CB 0.969 64.012 63.200 -0.262 0.000 0.900 65 S HN 0.787 nan 8.310 nan 0.000 0.505 66 I N 5.715 126.165 120.570 -0.200 0.000 2.546 66 I HA -0.008 4.161 4.170 -0.001 0.000 0.255 66 I C 1.620 177.586 176.117 -0.253 0.000 1.163 66 I CA 1.179 62.255 61.300 -0.374 0.000 1.457 66 I CB -0.296 37.456 38.000 -0.413 0.000 1.092 66 I HN 0.816 nan 8.210 nan 0.000 0.434 67 I N -0.256 120.186 120.570 -0.213 0.000 2.226 67 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 67 I C 2.301 178.355 176.117 -0.105 0.000 1.100 67 I CA 1.608 62.800 61.300 -0.180 0.000 1.374 67 I CB -0.618 37.240 38.000 -0.237 0.000 1.057 67 I HN 0.295 nan 8.210 nan 0.000 0.413 68 H N -0.579 118.425 119.070 -0.110 0.000 2.387 68 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 68 H C 2.360 177.690 175.328 0.002 0.000 1.090 68 H CA 1.260 57.268 56.048 -0.065 0.000 1.332 68 H CB 0.102 29.789 29.762 -0.124 0.000 1.386 68 H HN 0.101 nan 8.280 nan 0.000 0.516 69 V N 1.193 121.134 119.914 0.046 0.000 2.307 69 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 69 V C 1.899 178.033 176.094 0.066 0.000 1.045 69 V CA 1.723 64.022 62.300 -0.001 0.000 1.024 69 V CB -0.368 31.256 31.823 -0.331 0.000 0.651 69 V HN 0.506 nan 8.190 nan 0.000 0.449 70 N N 0.491 119.194 118.700 0.005 0.000 2.061 70 N HA -0.167 4.573 4.740 -0.001 0.000 0.193 70 N C 2.097 177.652 175.510 0.075 0.000 1.030 70 N CA 2.009 55.089 53.050 0.050 0.000 0.856 70 N CB -0.585 37.904 38.487 0.004 0.000 1.023 70 N HN 0.403 nan 8.380 nan 0.000 0.424 71 S N -0.171 115.577 115.700 0.080 0.000 2.368 71 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 71 S C 1.777 176.470 174.600 0.155 0.000 1.029 71 S CA 0.694 58.954 58.200 0.101 0.000 0.988 71 S CB -0.394 62.875 63.200 0.116 0.000 0.838 71 S HN 0.466 nan 8.310 nan 0.000 0.462 72 Y N 2.274 122.615 120.300 0.069 0.000 2.145 72 Y HA -0.088 4.461 4.550 -0.001 0.000 0.286 72 Y C 1.877 177.801 175.900 0.040 0.000 1.145 72 Y CA 1.250 59.381 58.100 0.051 0.000 1.148 72 Y CB -0.543 37.944 38.460 0.045 0.000 0.981 72 Y HN 0.124 nan 8.280 nan 0.000 0.507 73 L N -1.048 120.176 121.223 0.001 0.000 2.042 73 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 73 L C 2.370 179.229 176.870 -0.019 0.000 1.076 73 L CA 1.968 56.771 54.840 -0.061 0.000 0.749 73 L CB -0.913 41.201 42.059 0.092 0.000 0.893 73 L HN 0.338 nan 8.230 nan 0.000 0.432 74 Y N 0.557 120.788 120.300 -0.116 0.000 2.224 74 Y HA -0.187 4.362 4.550 -0.001 0.000 0.289 74 Y C 2.233 177.970 175.900 -0.271 0.000 1.146 74 Y CA 1.630 59.530 58.100 -0.333 0.000 1.182 74 Y CB -0.460 37.704 38.460 -0.493 0.000 0.983 74 Y HN 0.072 nan 8.280 nan 0.000 0.524 75 G N -0.890 107.785 108.800 -0.209 0.000 2.464 75 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.217 75 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.217 75 G C 1.661 176.376 174.900 -0.308 0.000 1.138 75 G CA 0.544 45.492 45.100 -0.254 0.000 0.793 75 G HN 0.552 nan 8.290 nan 0.000 0.539 76 A N 0.237 122.800 122.820 -0.429 0.000 1.975 76 A HA 0.365 4.685 4.320 -0.001 0.000 0.215 76 A C 1.998 179.436 177.584 -0.243 0.000 1.170 76 A CA 0.538 52.313 52.037 -0.437 0.000 0.656 76 A CB -0.086 18.444 19.000 -0.783 0.000 0.821 76 A HN 0.308 nan 8.150 nan 0.000 0.449 77 L N -1.206 119.906 121.223 -0.185 0.000 2.728 77 L HA 0.201 4.540 4.340 -0.001 0.000 0.238 77 L C 1.826 178.658 176.870 -0.065 0.000 1.143 77 L CA 0.053 54.828 54.840 -0.107 0.000 0.937 77 L CB 0.157 42.134 42.059 -0.136 0.000 1.225 77 L HN 0.167 nan 8.230 nan 0.000 0.507 78 K N 1.078 121.402 120.400 -0.127 0.000 2.103 78 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 78 K C 1.018 177.540 176.600 -0.130 0.000 1.048 78 K CA 1.596 57.768 56.287 -0.192 0.000 0.930 78 K CB 0.070 32.346 32.500 -0.373 0.000 0.716 78 K HN 0.155 nan 8.250 nan 0.000 0.444 79 D N -0.089 120.251 120.400 -0.100 0.000 2.339 79 D HA 0.053 4.693 4.640 -0.001 0.000 0.217 79 D C -0.304 175.973 176.300 -0.038 0.000 1.050 79 D CA 0.095 54.059 54.000 -0.060 0.000 0.856 79 D CB 0.139 40.919 40.800 -0.034 0.000 0.922 79 D HN 0.108 nan 8.370 nan 0.000 0.518 80 I N 2.027 122.548 120.570 -0.081 0.000 2.517 80 I HA 0.087 4.257 4.170 -0.001 0.000 0.285 80 I C 0.641 176.666 176.117 -0.153 0.000 1.106 80 I CA 0.218 61.464 61.300 -0.091 0.000 1.402 80 I CB -0.025 37.852 38.000 -0.205 0.000 1.399 80 I HN -0.178 nan 8.210 nan 0.000 0.535 81 R N 4.361 124.879 120.500 0.030 0.000 2.750 81 R HA 0.733 5.073 4.340 -0.001 0.000 0.281 81 R C -0.213 176.122 176.300 0.059 0.000 0.972 81 R CA -0.818 55.301 56.100 0.030 0.000 0.912 81 R CB 2.398 32.709 30.300 0.018 0.000 1.187 81 R HN 0.790 nan 8.270 nan 0.000 0.464 82 G N 1.129 109.811 108.800 -0.195 0.000 2.617 82 G HA2 0.364 4.324 3.960 -0.001 0.000 0.306 82 G HA3 0.364 4.324 3.960 -0.001 0.000 0.306 82 G C -1.161 173.461 174.900 -0.464 0.000 1.360 82 G CA -0.496 44.061 45.100 -0.905 0.000 0.983 82 G HN 0.289 nan 8.290 nan 0.000 0.496 83 K N 3.006 123.314 120.400 -0.154 0.000 2.253 83 K HA 0.399 4.719 4.320 -0.001 0.000 0.277 83 K C 0.039 176.813 176.600 0.290 0.000 1.053 83 K CA -0.542 55.799 56.287 0.090 0.000 0.892 83 K CB 0.632 33.163 32.500 0.052 0.000 1.102 83 K HN 0.378 nan 8.250 nan 0.000 0.469 84 L N 4.126 125.523 121.223 0.290 0.000 2.426 84 L HA -0.008 4.331 4.340 -0.001 0.000 0.271 84 L C 1.272 178.198 176.870 0.092 0.000 1.169 84 L CA -0.155 54.821 54.840 0.227 0.000 0.836 84 L CB 0.631 42.808 42.059 0.196 0.000 1.112 84 L HN 0.772 nan 8.230 nan 0.000 0.465 85 D N 1.553 121.957 120.400 0.006 0.000 2.146 85 D HA 0.037 4.677 4.640 -0.001 0.000 0.209 85 D C 0.510 176.794 176.300 -0.027 0.000 0.973 85 D CA 1.385 55.370 54.000 -0.024 0.000 0.860 85 D CB 0.478 41.234 40.800 -0.072 0.000 1.015 85 D HN 0.464 nan 8.370 nan 0.000 0.465 86 K N 0.210 120.576 120.400 -0.058 0.000 2.372 86 K HA 0.210 4.529 4.320 -0.001 0.000 0.251 86 K C -0.802 175.790 176.600 -0.014 0.000 1.055 86 K CA -0.824 55.440 56.287 -0.039 0.000 0.879 86 K CB 1.834 34.297 32.500 -0.063 0.000 1.384 86 K HN -0.163 nan 8.250 nan 0.000 0.465 87 D N 0.337 120.745 120.400 0.013 0.000 2.419 87 D HA -0.061 4.579 4.640 -0.001 0.000 0.236 87 D C -0.779 175.596 176.300 0.124 0.000 1.165 87 D CA 0.850 54.891 54.000 0.068 0.000 0.882 87 D CB 0.498 41.329 40.800 0.051 0.000 1.201 87 D HN 0.217 nan 8.370 nan 0.000 0.443 88 W N 1.547 122.818 121.300 -0.049 0.000 2.687 88 W HA 0.272 4.932 4.660 -0.001 0.000 0.328 88 W C -1.199 175.276 176.519 -0.073 0.000 1.012 88 W CA -0.838 56.462 57.345 -0.075 0.000 1.262 88 W CB 0.656 30.066 29.460 -0.082 0.000 1.331 88 W HN 0.055 nan 8.180 nan 0.000 0.433 89 S N 2.461 118.316 115.700 0.258 0.000 2.627 89 S HA 0.783 5.252 4.470 -0.001 0.000 0.283 89 S C -1.051 173.535 174.600 -0.024 0.000 1.127 89 S CA -0.857 57.361 58.200 0.029 0.000 0.863 89 S CB 2.356 65.568 63.200 0.019 0.000 1.121 89 S HN 0.229 nan 8.310 nan 0.000 0.479 90 S N 0.304 115.942 115.700 -0.102 0.000 2.590 90 S HA 0.507 4.977 4.470 -0.001 0.000 0.286 90 S C -1.223 173.323 174.600 -0.090 0.000 1.147 90 S CA -0.651 57.470 58.200 -0.131 0.000 0.963 90 S CB -0.230 62.910 63.200 -0.101 0.000 1.124 90 S HN 0.811 nan 8.310 nan 0.000 0.458 91 F N 2.922 122.775 119.950 -0.162 0.000 3.090 91 F HA -0.194 4.332 4.527 -0.001 0.000 0.282 91 F C 1.624 177.290 175.800 -0.223 0.000 0.923 91 F CA 1.567 59.422 58.000 -0.241 0.000 0.977 91 F CB -1.563 37.109 39.000 -0.547 0.000 0.954 91 F HN 1.308 nan 8.300 nan 0.000 0.695 92 G N -1.453 107.334 108.800 -0.022 0.000 2.299 92 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.237 92 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.237 92 G C 0.261 175.156 174.900 -0.008 0.000 1.027 92 G CA -0.124 44.978 45.100 0.004 0.000 0.619 92 G HN 0.413 nan 8.290 nan 0.000 0.513 93 I N 1.959 122.503 120.570 -0.043 0.000 2.556 93 I HA 0.229 4.399 4.170 -0.001 0.000 0.284 93 I C -0.226 175.874 176.117 -0.028 0.000 1.114 93 I CA -0.401 60.891 61.300 -0.013 0.000 1.418 93 I CB 0.524 38.535 38.000 0.019 0.000 1.394 93 I HN 0.079 nan 8.210 nan 0.000 0.552 94 N N 6.554 125.245 118.700 -0.015 0.000 2.485 94 N HA 0.269 5.008 4.740 -0.001 0.000 0.243 94 N C 0.883 176.369 175.510 -0.041 0.000 0.987 94 N CA -0.356 52.682 53.050 -0.020 0.000 0.940 94 N CB 1.968 40.460 38.487 0.009 0.000 1.122 94 N HN 0.424 nan 8.380 nan 0.000 0.509 95 I N 0.666 121.166 120.570 -0.117 0.000 2.233 95 I HA 0.023 4.192 4.170 -0.001 0.000 0.243 95 I C 1.579 177.689 176.117 -0.012 0.000 1.093 95 I CA 0.914 62.119 61.300 -0.157 0.000 1.380 95 I CB -0.071 37.630 38.000 -0.498 0.000 1.067 95 I HN 0.477 nan 8.210 nan 0.000 0.413 96 G N -1.310 107.534 108.800 0.073 0.000 2.645 96 G HA2 0.550 4.510 3.960 -0.001 0.000 0.292 96 G HA3 0.550 4.510 3.960 -0.001 0.000 0.292 96 G C -0.774 174.202 174.900 0.126 0.000 1.415 96 G CA -0.567 44.609 45.100 0.126 0.000 0.785 96 G HN -0.123 nan 8.290 nan 0.000 0.483 97 K N -0.969 119.496 120.400 0.108 0.000 2.201 97 K HA 0.698 5.018 4.320 -0.001 0.000 0.267 97 K C 1.891 178.538 176.600 0.078 0.000 0.975 97 K CA -0.037 56.299 56.287 0.081 0.000 1.293 97 K CB 0.442 32.977 32.500 0.058 0.000 3.096 97 K HN 0.418 nan 8.250 nan 0.000 1.038 98 A N 0.565 123.418 122.820 0.056 0.000 1.822 98 A HA 0.015 4.334 4.320 -0.001 0.000 0.214 98 A C 1.543 179.160 177.584 0.054 0.000 1.245 98 A CA 1.866 53.930 52.037 0.044 0.000 0.608 98 A CB -1.260 17.758 19.000 0.031 0.000 0.896 98 A HN 0.652 nan 8.150 nan 0.000 0.457 99 G N 0.252 109.083 108.800 0.052 0.000 3.959 99 G HA2 0.423 4.382 3.960 -0.001 0.000 0.298 99 G HA3 0.423 4.382 3.960 -0.001 0.000 0.298 99 G C -1.035 173.905 174.900 0.067 0.000 1.211 99 G CA -0.200 44.935 45.100 0.057 0.000 1.001 99 G HN 0.313 nan 8.290 nan 0.000 0.561 100 D N 1.086 121.538 120.400 0.086 0.000 2.389 100 D HA 0.249 4.888 4.640 -0.001 0.000 0.247 100 D C 0.386 176.749 176.300 0.105 0.000 1.128 100 D CA 0.526 54.580 54.000 0.090 0.000 0.884 100 D CB 1.280 42.140 40.800 0.101 0.000 1.194 100 D HN -0.040 nan 8.370 nan 0.000 0.441 101 T N 3.193 117.791 114.554 0.074 0.000 2.997 101 T HA 0.249 4.599 4.350 -0.001 0.000 0.311 101 T C 0.491 175.232 174.700 0.068 0.000 1.079 101 T CA -0.630 61.504 62.100 0.057 0.000 0.982 101 T CB 0.017 68.902 68.868 0.029 0.000 1.032 101 T HN 0.122 nan 8.240 nan 0.000 0.581 102 I N 2.927 123.568 120.570 0.117 0.000 2.385 102 I HA 0.389 4.559 4.170 -0.001 0.000 0.294 102 I C 1.298 177.496 176.117 0.135 0.000 0.988 102 I CA -0.380 61.008 61.300 0.147 0.000 1.265 102 I CB 1.007 39.153 38.000 0.244 0.000 1.388 102 I HN 0.603 nan 8.210 nan 0.000 0.480 103 G N 4.917 113.739 108.800 0.038 0.000 2.485 103 G HA2 0.284 4.244 3.960 -0.001 0.000 0.260 103 G HA3 0.284 4.244 3.960 -0.001 0.000 0.260 103 G C 0.774 175.503 174.900 -0.286 0.000 1.459 103 G CA -0.158 44.873 45.100 -0.115 0.000 1.060 103 G HN 0.652 nan 8.290 nan 0.000 0.546 104 I N -2.647 117.587 120.570 -0.560 0.000 4.032 104 I HA 0.339 4.509 4.170 -0.001 0.000 0.313 104 I C 0.814 176.578 176.117 -0.589 0.000 1.272 104 I CA -0.132 60.638 61.300 -0.883 0.000 1.307 104 I CB 0.448 37.657 38.000 -1.318 0.000 1.155 104 I HN 0.253 nan 8.210 nan 0.000 0.431 105 F N 1.108 120.944 119.950 -0.190 0.000 2.660 105 F HA 0.203 4.730 4.527 -0.001 0.000 0.297 105 F C 0.272 176.046 175.800 -0.042 0.000 1.132 105 F CA -0.349 57.609 58.000 -0.069 0.000 1.372 105 F CB -0.372 38.632 39.000 0.007 0.000 1.003 105 F HN -0.028 nan 8.300 nan 0.000 0.524 106 D N 0.986 121.413 120.400 0.044 0.000 2.948 106 D HA 0.137 4.777 4.640 -0.001 0.000 0.241 106 D C 0.128 176.431 176.300 0.004 0.000 1.198 106 D CA 0.703 54.719 54.000 0.026 0.000 0.926 106 D CB -0.208 40.595 40.800 0.006 0.000 1.151 106 D HN 0.157 nan 8.370 nan 0.000 0.441 107 L N -0.263 120.981 121.223 0.035 0.000 2.980 107 L HA 0.152 4.492 4.340 -0.001 0.000 0.314 107 L C -0.689 176.177 176.870 -0.006 0.000 1.303 107 L CA -0.416 54.421 54.840 -0.004 0.000 0.785 107 L CB 0.996 43.030 42.059 -0.043 0.000 1.190 107 L HN -0.168 nan 8.230 nan 0.000 0.567 108 V N 0.081 119.994 119.914 -0.002 0.000 4.190 108 V HA -0.217 3.903 4.120 -0.001 0.000 0.437 108 V C 0.414 176.460 176.094 -0.079 0.000 0.680 108 V CA 1.074 63.348 62.300 -0.043 0.000 1.799 108 V CB -1.032 30.752 31.823 -0.066 0.000 2.188 108 V HN 0.656 nan 8.190 nan 0.000 0.488 109 S N 5.371 121.028 115.700 -0.072 0.000 2.422 109 S HA 0.795 5.264 4.470 -0.001 0.000 0.308 109 S C -0.565 173.907 174.600 -0.213 0.000 1.097 109 S CA -0.639 57.472 58.200 -0.148 0.000 1.099 109 S CB 0.931 64.065 63.200 -0.111 0.000 0.976 109 S HN 0.532 nan 8.310 nan 0.000 0.471 110 L N 4.565 125.606 121.223 -0.303 0.000 2.303 110 L HA 0.692 5.032 4.340 -0.001 0.000 0.266 110 L C -0.449 176.296 176.870 -0.210 0.000 1.011 110 L CA -0.437 54.226 54.840 -0.294 0.000 0.818 110 L CB 1.881 43.629 42.059 -0.519 0.000 1.326 110 L HN 0.569 nan 8.230 nan 0.000 0.435 111 K N 1.267 121.611 120.400 -0.094 0.000 2.345 111 K HA 0.885 5.204 4.320 -0.001 0.000 0.255 111 K C -0.610 176.028 176.600 0.063 0.000 0.934 111 K CA -0.539 55.725 56.287 -0.039 0.000 0.801 111 K CB 2.426 34.883 32.500 -0.071 0.000 1.137 111 K HN 0.659 nan 8.250 nan 0.000 0.424 112 A N 2.375 125.242 122.820 0.078 0.000 3.421 112 A HA 0.460 4.779 4.320 -0.001 0.000 0.174 112 A C -0.720 176.858 177.584 -0.011 0.000 0.804 112 A CA -0.708 51.362 52.037 0.054 0.000 1.121 112 A CB -0.140 18.901 19.000 0.067 0.000 1.911 112 A HN 0.624 nan 8.150 nan 0.000 0.759 113 L N 2.144 123.340 121.223 -0.045 0.000 4.334 113 L HA -0.189 4.150 4.340 -0.001 0.000 0.541 113 L C -0.387 176.454 176.870 -0.048 0.000 0.922 113 L CA 0.244 55.048 54.840 -0.059 0.000 0.656 113 L CB -1.182 40.833 42.059 -0.073 0.000 0.770 113 L HN 0.571 nan 8.230 nan 0.000 1.020 114 D N 3.118 123.493 120.400 -0.041 0.000 2.372 114 D HA 0.340 4.979 4.640 -0.001 0.000 0.243 114 D C 0.734 177.012 176.300 -0.036 0.000 1.121 114 D CA 1.130 55.111 54.000 -0.032 0.000 0.898 114 D CB 1.386 42.171 40.800 -0.026 0.000 1.202 114 D HN 0.731 nan 8.370 nan 0.000 0.428 115 G N 2.188 110.971 108.800 -0.028 0.000 2.940 115 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.273 115 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.273 115 G C -0.035 174.839 174.900 -0.043 0.000 1.030 115 G CA -0.109 44.974 45.100 -0.028 0.000 1.066 115 G HN 0.420 nan 8.290 nan 0.000 0.466 116 V N 2.742 122.636 119.914 -0.033 0.000 2.924 116 V HA 0.527 4.647 4.120 -0.001 0.000 0.305 116 V C 1.266 177.317 176.094 -0.072 0.000 1.073 116 V CA -0.592 61.674 62.300 -0.057 0.000 1.098 116 V CB 1.050 32.874 31.823 0.001 0.000 1.000 116 V HN 0.641 nan 8.190 nan 0.000 0.484 117 L N 4.340 125.465 121.223 -0.163 0.000 2.371 117 L HA 0.432 4.772 4.340 -0.001 0.000 0.272 117 L C -2.013 174.815 176.870 -0.070 0.000 1.124 117 L CA -1.208 53.541 54.840 -0.152 0.000 0.816 117 L CB -0.654 41.253 42.059 -0.253 0.000 1.129 117 L HN 0.456 nan 8.230 nan 0.000 0.448 118 P HA 0.073 nan 4.420 nan 0.000 0.270 118 P C -0.149 177.196 177.300 0.075 0.000 1.227 118 P CA -0.313 62.812 63.100 0.041 0.000 0.788 118 P CB 0.532 32.253 31.700 0.036 0.000 0.926 119 D N 0.565 121.059 120.400 0.157 0.000 2.116 119 D HA -0.140 4.499 4.640 -0.001 0.000 0.193 119 D C 1.866 178.314 176.300 0.248 0.000 0.998 119 D CA 2.227 56.421 54.000 0.323 0.000 0.836 119 D CB -0.790 40.211 40.800 0.334 0.000 0.951 119 D HN 0.627 nan 8.370 nan 0.000 0.449 120 G N -0.608 108.283 108.800 0.153 0.000 3.639 120 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.224 120 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.224 120 G C 0.271 175.248 174.900 0.129 0.000 1.339 120 G CA 1.359 46.532 45.100 0.122 0.000 0.933 120 G HN 0.946 nan 8.290 nan 0.000 0.568 121 V N -3.558 116.462 119.914 0.175 0.000 3.023 121 V HA 0.840 4.960 4.120 -0.001 0.000 0.294 121 V C -0.468 175.723 176.094 0.162 0.000 1.324 121 V CA 0.157 62.543 62.300 0.143 0.000 0.979 121 V CB 1.225 33.117 31.823 0.117 0.000 1.093 121 V HN 1.911 nan 8.190 nan 0.000 0.434 122 S N 1.722 117.463 115.700 0.069 0.000 2.552 122 S HA 0.781 5.251 4.470 -0.001 0.000 0.272 122 S C -2.576 171.999 174.600 -0.043 0.000 1.150 122 S CA 0.002 58.178 58.200 -0.040 0.000 0.849 122 S CB 2.144 65.210 63.200 -0.223 0.000 1.113 122 S HN 1.683 nan 8.310 nan 0.000 0.458 123 D N 1.497 121.852 120.400 -0.074 0.000 2.837 123 D HA 0.539 5.179 4.640 -0.001 0.000 0.220 123 D C 0.396 176.625 176.300 -0.117 0.000 1.236 123 D CA -0.398 53.558 54.000 -0.074 0.000 0.838 123 D CB 1.240 42.020 40.800 -0.034 0.000 1.647 123 D HN 0.592 nan 8.370 nan 0.000 0.486 124 A N 1.249 124.006 122.820 -0.105 0.000 2.123 124 A HA 0.001 4.321 4.320 -0.001 0.000 0.214 124 A C 1.833 179.354 177.584 -0.105 0.000 1.152 124 A CA 1.215 53.189 52.037 -0.106 0.000 0.728 124 A CB -0.574 18.376 19.000 -0.083 0.000 0.814 124 A HN 0.683 nan 8.150 nan 0.000 0.464 125 S N -0.154 115.482 115.700 -0.106 0.000 2.465 125 S HA -0.069 4.400 4.470 -0.001 0.000 0.241 125 S C 1.053 175.567 174.600 -0.145 0.000 1.000 125 S CA 0.306 58.441 58.200 -0.108 0.000 0.964 125 S CB -0.314 62.828 63.200 -0.097 0.000 0.763 125 S HN 0.386 nan 8.310 nan 0.000 0.512 126 R N 2.325 122.704 120.500 -0.200 0.000 2.316 126 R HA 0.302 4.642 4.340 -0.001 0.000 0.314 126 R C 0.486 176.706 176.300 -0.135 0.000 1.069 126 R CA 0.196 56.149 56.100 -0.244 0.000 0.959 126 R CB 0.699 30.769 30.300 -0.383 0.000 0.987 126 R HN 0.409 nan 8.270 nan 0.000 0.446 127 T N 0.444 114.943 114.554 -0.091 0.000 2.814 127 T HA 0.140 4.490 4.350 -0.001 0.000 0.284 127 T C 0.166 174.857 174.700 -0.016 0.000 0.998 127 T CA -0.299 61.778 62.100 -0.039 0.000 0.935 127 T CB 0.677 69.535 68.868 -0.016 0.000 1.167 127 T HN 0.452 nan 8.240 nan 0.000 0.545 128 S N 1.292 116.996 115.700 0.007 0.000 2.519 128 S HA 0.451 4.920 4.470 -0.001 0.000 0.310 128 S C 0.163 174.792 174.600 0.049 0.000 1.201 128 S CA -0.033 58.181 58.200 0.023 0.000 1.179 128 S CB -0.373 62.843 63.200 0.026 0.000 1.104 128 S HN 0.804 nan 8.310 nan 0.000 0.527 129 A N 3.779 126.617 122.820 0.030 0.000 3.165 129 A HA 0.322 4.642 4.320 -0.001 0.000 0.212 129 A C 0.294 177.795 177.584 -0.138 0.000 0.935 129 A CA -0.603 51.459 52.037 0.042 0.000 1.100 129 A CB 0.242 19.370 19.000 0.213 0.000 1.260 129 A HN 0.565 nan 8.150 nan 0.000 0.532 130 D N 0.408 120.793 120.400 -0.025 0.000 2.188 130 D HA -0.069 4.571 4.640 -0.001 0.000 0.239 130 D C 0.832 177.155 176.300 0.038 0.000 1.059 130 D CA 0.744 54.744 54.000 0.000 0.000 0.931 130 D CB -0.200 40.600 40.800 -0.001 0.000 1.011 130 D HN 0.373 nan 8.370 nan 0.000 0.424 131 D N 0.754 121.213 120.400 0.099 0.000 2.362 131 D HA -0.166 4.474 4.640 -0.001 0.000 0.215 131 D C 1.679 178.186 176.300 0.345 0.000 0.978 131 D CA 0.643 54.811 54.000 0.280 0.000 0.921 131 D CB 0.171 41.107 40.800 0.227 0.000 0.895 131 D HN 0.238 nan 8.370 nan 0.000 0.494 132 K N -0.170 120.365 120.400 0.226 0.000 1.967 132 K HA -0.118 4.201 4.320 -0.001 0.000 0.212 132 K C 1.901 178.756 176.600 0.426 0.000 1.044 132 K CA 1.574 58.034 56.287 0.288 0.000 0.942 132 K CB 0.146 32.846 32.500 0.334 0.000 0.726 132 K HN 0.305 nan 8.250 nan 0.000 0.440 133 W N -1.951 119.507 121.300 0.263 0.000 3.184 133 W HA 0.120 4.780 4.660 -0.001 0.000 0.182 133 W C 1.143 177.851 176.519 0.316 0.000 0.992 133 W CA -0.261 57.248 57.345 0.273 0.000 1.342 133 W CB -0.327 29.235 29.460 0.171 0.000 0.673 133 W HN -0.042 nan 8.180 nan 0.000 0.830 134 L N 2.581 123.582 121.223 -0.370 0.000 1.990 134 L HA -0.151 4.188 4.340 -0.001 0.000 0.213 134 L C 0.067 177.062 176.870 0.209 0.000 1.072 134 L CA 2.532 57.252 54.840 -0.200 0.000 0.755 134 L CB -1.895 39.939 42.059 -0.374 0.000 0.889 134 L HN -0.240 nan 8.230 nan 0.000 0.432 135 P HA -0.246 nan 4.420 nan 0.000 0.215 135 P C 1.927 179.285 177.300 0.097 0.000 1.157 135 P CA 1.620 64.725 63.100 0.009 0.000 0.874 135 P CB -0.056 31.387 31.700 -0.429 0.000 0.790 136 L N -1.941 119.461 121.223 0.298 0.000 2.081 136 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 136 L C 2.803 179.921 176.870 0.413 0.000 1.080 136 L CA 1.722 56.857 54.840 0.491 0.000 0.754 136 L CB -0.786 41.644 42.059 0.619 0.000 0.893 136 L HN -0.131 nan 8.230 nan 0.000 0.433 137 Y N -0.284 120.210 120.300 0.322 0.000 2.220 137 Y HA -0.193 4.357 4.550 -0.001 0.000 0.291 137 Y C 2.204 178.263 175.900 0.264 0.000 1.129 137 Y CA 1.611 59.885 58.100 0.290 0.000 1.161 137 Y CB -0.062 38.617 38.460 0.366 0.000 0.997 137 Y HN 0.081 nan 8.280 nan 0.000 0.522 138 L N -0.713 120.729 121.223 0.365 0.000 2.093 138 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 138 L C 2.179 179.319 176.870 0.450 0.000 1.085 138 L CA 1.044 56.134 54.840 0.418 0.000 0.755 138 L CB -0.473 41.819 42.059 0.389 0.000 0.904 138 L HN 0.266 nan 8.230 nan 0.000 0.435 139 L N -0.915 120.488 121.223 0.300 0.000 2.179 139 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 139 L C 2.593 179.634 176.870 0.284 0.000 1.096 139 L CA 0.938 55.933 54.840 0.259 0.000 0.779 139 L CB -0.893 41.245 42.059 0.132 0.000 0.922 139 L HN 0.255 nan 8.230 nan 0.000 0.443 140 G N 0.109 109.028 108.800 0.198 0.000 2.443 140 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 140 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 140 G C 1.584 176.501 174.900 0.027 0.000 1.131 140 G CA 0.261 45.437 45.100 0.127 0.000 0.775 140 G HN 0.238 nan 8.290 nan 0.000 0.547 141 L N -0.810 120.369 121.223 -0.072 0.000 2.376 141 L HA 0.045 4.385 4.340 -0.001 0.000 0.219 141 L C 2.395 179.351 176.870 0.143 0.000 1.133 141 L CA 0.313 54.978 54.840 -0.292 0.000 0.816 141 L CB -0.292 41.320 42.059 -0.745 0.000 0.933 141 L HN 0.270 nan 8.230 nan 0.000 0.449 142 Y N 0.909 121.372 120.300 0.273 0.000 2.181 142 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 142 Y C 2.819 178.856 175.900 0.230 0.000 1.146 142 Y CA 1.660 59.976 58.100 0.360 0.000 1.164 142 Y CB -0.136 38.548 38.460 0.374 0.000 0.982 142 Y HN 0.004 nan 8.280 nan 0.000 0.515 143 R N -0.625 119.969 120.500 0.157 0.000 2.090 143 R HA -0.076 4.264 4.340 -0.001 0.000 0.228 143 R C 1.983 178.326 176.300 0.071 0.000 1.110 143 R CA 1.436 57.570 56.100 0.056 0.000 0.973 143 R CB -0.322 30.060 30.300 0.136 0.000 0.869 143 R HN 0.320 nan 8.270 nan 0.000 0.440 144 V N -0.000 119.976 119.914 0.103 0.000 2.427 144 V HA -0.088 4.032 4.120 -0.001 0.000 0.248 144 V C 2.213 178.483 176.094 0.292 0.000 1.051 144 V CA 1.956 64.360 62.300 0.173 0.000 1.048 144 V CB -0.483 31.372 31.823 0.052 0.000 0.666 144 V HN 0.612 nan 8.190 nan 0.000 0.456 145 G N -0.623 108.364 108.800 0.311 0.000 2.744 145 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.211 145 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.211 145 G C 1.656 176.592 174.900 0.059 0.000 1.143 145 G CA 0.163 45.377 45.100 0.191 0.000 0.788 145 G HN 0.324 nan 8.290 nan 0.000 0.534 146 R N 0.292 120.802 120.500 0.017 0.000 2.119 146 R HA 0.002 4.342 4.340 -0.001 0.000 0.222 146 R C 0.796 177.109 176.300 0.021 0.000 1.088 146 R CA 0.939 57.007 56.100 -0.053 0.000 0.984 146 R CB -0.569 29.635 30.300 -0.161 0.000 0.884 146 R HN 0.288 nan 8.270 nan 0.000 0.447 147 T N -0.535 114.068 114.554 0.081 0.000 2.918 147 T HA 0.203 4.553 4.350 -0.001 0.000 0.283 147 T C 0.420 175.182 174.700 0.104 0.000 1.001 147 T CA -0.407 61.724 62.100 0.051 0.000 1.041 147 T CB 1.748 70.603 68.868 -0.020 0.000 1.028 147 T HN 0.189 nan 8.240 nan 0.000 0.511 148 Q N 1.339 121.133 119.800 -0.010 0.000 2.471 148 Q HA 0.335 4.675 4.340 -0.001 0.000 0.241 148 Q C 0.743 176.649 176.000 -0.157 0.000 0.886 148 Q CA 0.308 56.137 55.803 0.043 0.000 0.953 148 Q CB 0.072 28.832 28.738 0.037 0.000 1.108 148 Q HN 0.812 nan 8.270 nan 0.000 0.575 149 M N -0.027 119.400 119.600 -0.290 0.000 2.228 149 M HA 0.355 4.835 4.480 -0.001 0.000 0.326 149 M C -1.899 173.959 176.300 -0.737 0.000 1.122 149 M CA -1.823 53.274 55.300 -0.337 0.000 1.161 149 M CB 0.055 32.544 32.600 -0.185 0.000 1.437 149 M HN -0.287 nan 8.290 nan 0.000 0.465 150 P HA -0.057 nan 4.420 nan 0.000 0.297 150 P C -0.062 177.072 177.300 -0.277 0.000 1.544 150 P CA 0.831 63.719 63.100 -0.353 0.000 0.798 150 P CB -0.429 31.232 31.700 -0.066 0.000 1.757 151 E N -0.284 119.667 120.200 -0.414 0.000 2.340 151 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 151 E C 1.005 177.561 176.600 -0.072 0.000 0.996 151 E CA 0.472 56.761 56.400 -0.185 0.000 0.869 151 E CB 0.040 29.651 29.700 -0.149 0.000 0.835 151 E HN 0.346 nan 8.360 nan 0.000 0.493 152 Y N -0.059 120.260 120.300 0.032 0.000 2.421 152 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 152 Y C 1.585 177.508 175.900 0.038 0.000 1.136 152 Y CA 0.210 58.336 58.100 0.043 0.000 1.255 152 Y CB -0.632 37.865 38.460 0.062 0.000 0.991 152 Y HN -0.100 nan 8.280 nan 0.000 0.552 153 R N 1.175 121.898 120.500 0.372 0.000 2.323 153 R HA 0.045 4.385 4.340 -0.001 0.000 0.198 153 R C 0.901 177.265 176.300 0.106 0.000 0.988 153 R CA 0.414 56.639 56.100 0.209 0.000 1.041 153 R CB -0.110 30.295 30.300 0.176 0.000 0.926 153 R HN 0.473 nan 8.270 nan 0.000 0.476 154 K N -0.091 120.365 120.400 0.094 0.000 2.424 154 K HA 0.170 4.490 4.320 -0.001 0.000 0.198 154 K C 1.610 178.257 176.600 0.078 0.000 1.190 154 K CA 0.089 56.415 56.287 0.064 0.000 0.935 154 K CB 0.432 32.955 32.500 0.039 0.000 1.087 154 K HN 0.012 nan 8.250 nan 0.000 0.524 155 K N 1.312 121.772 120.400 0.100 0.000 2.097 155 K HA 0.064 4.383 4.320 -0.001 0.000 0.205 155 K C 2.064 178.725 176.600 0.101 0.000 1.050 155 K CA 0.709 57.061 56.287 0.108 0.000 0.938 155 K CB -0.011 32.564 32.500 0.125 0.000 0.718 155 K HN -0.017 nan 8.250 nan 0.000 0.442 156 L N 0.652 121.937 121.223 0.103 0.000 2.395 156 L HA -0.043 4.297 4.340 -0.001 0.000 0.218 156 L C 2.049 178.970 176.870 0.084 0.000 1.130 156 L CA 0.261 55.149 54.840 0.081 0.000 0.826 156 L CB 0.054 42.157 42.059 0.072 0.000 0.941 156 L HN 0.225 nan 8.230 nan 0.000 0.451 157 M N -0.999 118.644 119.600 0.072 0.000 2.254 157 M HA -0.172 4.308 4.480 -0.001 0.000 0.265 157 M C 1.794 178.132 176.300 0.064 0.000 1.066 157 M CA 1.377 56.711 55.300 0.056 0.000 1.123 157 M CB -1.047 31.577 32.600 0.041 0.000 1.388 157 M HN 0.238 nan 8.290 nan 0.000 0.425 158 D N 0.217 120.662 120.400 0.076 0.000 2.084 158 D HA -0.112 4.527 4.640 -0.001 0.000 0.194 158 D C 2.027 178.383 176.300 0.094 0.000 0.990 158 D CA 1.927 55.977 54.000 0.084 0.000 0.826 158 D CB -0.358 40.509 40.800 0.112 0.000 0.971 158 D HN 0.297 nan 8.370 nan 0.000 0.453 159 G N 0.414 109.283 108.800 0.116 0.000 2.476 159 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 159 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 159 G C 1.821 176.831 174.900 0.183 0.000 1.164 159 G CA 0.976 46.169 45.100 0.155 0.000 0.768 159 G HN 0.378 nan 8.290 nan 0.000 0.560 160 L N 0.385 121.702 121.223 0.156 0.000 2.093 160 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 160 L C 3.204 180.112 176.870 0.064 0.000 1.085 160 L CA 1.496 56.412 54.840 0.126 0.000 0.755 160 L CB -0.567 41.565 42.059 0.121 0.000 0.904 160 L HN 0.185 nan 8.230 nan 0.000 0.435 161 T N -0.911 113.671 114.554 0.047 0.000 2.777 161 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 161 T C 1.564 176.259 174.700 -0.009 0.000 1.040 161 T CA 1.398 63.505 62.100 0.011 0.000 1.141 161 T CB -0.276 68.594 68.868 0.002 0.000 0.868 161 T HN 0.245 nan 8.240 nan 0.000 0.444 162 N N 0.674 119.372 118.700 -0.004 0.000 2.512 162 N HA 0.014 4.754 4.740 -0.001 0.000 0.183 162 N C 1.816 177.356 175.510 0.050 0.000 1.073 162 N CA 0.422 53.455 53.050 -0.028 0.000 0.911 162 N CB -0.100 38.351 38.487 -0.060 0.000 0.964 162 N HN 0.306 nan 8.380 nan 0.000 0.447 163 Q N -0.960 118.888 119.800 0.081 0.000 2.250 163 Q HA 0.183 4.522 4.340 -0.001 0.000 0.200 163 Q C 1.567 177.542 176.000 -0.042 0.000 0.941 163 Q CA 0.602 56.455 55.803 0.083 0.000 0.872 163 Q CB -0.024 28.763 28.738 0.082 0.000 0.965 163 Q HN 0.318 nan 8.270 nan 0.000 0.480 164 C N 0.608 119.882 119.300 -0.044 0.000 2.448 164 C HA -0.010 4.449 4.460 -0.001 0.000 0.280 164 C C 1.968 176.930 174.990 -0.046 0.000 1.398 164 C CA 0.401 59.379 59.018 -0.067 0.000 1.774 164 C CB -0.499 27.216 27.740 -0.041 0.000 1.888 164 C HN 0.473 nan 8.230 nan 0.000 0.519 165 K N 0.380 120.763 120.400 -0.028 0.000 2.281 165 K HA -0.167 4.152 4.320 -0.001 0.000 0.203 165 K C 1.715 178.312 176.600 -0.004 0.000 1.046 165 K CA 1.140 57.414 56.287 -0.022 0.000 0.938 165 K CB -0.062 32.417 32.500 -0.034 0.000 0.737 165 K HN 0.491 nan 8.250 nan 0.000 0.458 166 M N -0.167 119.438 119.600 0.009 0.000 2.299 166 M HA 0.174 4.653 4.480 -0.001 0.000 0.238 166 M C 1.976 178.277 176.300 0.002 0.000 1.174 166 M CA 1.141 56.468 55.300 0.045 0.000 1.191 166 M CB -0.932 31.757 32.600 0.149 0.000 1.207 166 M HN 0.025 nan 8.290 nan 0.000 0.462 167 I N -2.026 118.500 120.570 -0.073 0.000 4.587 167 I HA 0.450 4.620 4.170 -0.001 0.000 0.181 167 I C -0.562 175.455 176.117 -0.167 0.000 0.749 167 I CA -1.070 60.171 61.300 -0.098 0.000 1.896 167 I CB 0.089 38.051 38.000 -0.063 0.000 1.139 167 I HN -0.014 nan 8.210 nan 0.000 0.374 168 N N 1.654 120.233 118.700 -0.202 0.000 2.503 168 N HA 0.186 4.926 4.740 -0.001 0.000 0.267 168 N C -1.088 174.256 175.510 -0.277 0.000 1.214 168 N CA -0.268 52.665 53.050 -0.195 0.000 0.959 168 N CB 0.162 38.555 38.487 -0.156 0.000 1.142 168 N HN 0.435 nan 8.380 nan 0.000 0.455 169 E N 1.073 121.161 120.200 -0.186 0.000 2.265 169 E HA 0.032 4.382 4.350 -0.001 0.000 0.272 169 E C -0.518 175.914 176.600 -0.279 0.000 1.067 169 E CA 0.232 56.536 56.400 -0.159 0.000 0.900 169 E CB 0.200 29.897 29.700 -0.005 0.000 1.017 169 E HN 0.367 nan 8.360 nan 0.000 0.431 170 Q N 3.187 122.767 119.800 -0.366 0.000 3.300 170 Q HA 0.161 4.501 4.340 -0.001 0.000 0.271 170 Q C -1.151 174.602 176.000 -0.412 0.000 0.926 170 Q CA -0.498 55.009 55.803 -0.493 0.000 0.788 170 Q CB 0.318 28.751 28.738 -0.509 0.000 1.385 170 Q HN 0.528 nan 8.270 nan 0.000 0.424 171 F N -0.964 118.892 119.950 -0.156 0.000 2.504 171 F HA 0.253 4.780 4.527 -0.000 0.000 0.369 171 F C 0.724 176.471 175.800 -0.088 0.000 1.082 171 F CA -0.059 57.889 58.000 -0.087 0.000 1.216 171 F CB 0.703 39.693 39.000 -0.016 0.000 1.108 171 F HN 0.232 nan 8.300 nan 0.000 0.554 172 E N 2.149 122.371 120.200 0.036 0.000 2.279 172 E HA 0.174 4.524 4.350 -0.001 0.000 0.199 172 E C -2.030 174.606 176.600 0.060 0.000 0.893 172 E CA -0.347 56.023 56.400 -0.050 0.000 0.978 172 E CB -0.430 29.162 29.700 -0.181 0.000 0.964 172 E HN 0.443 nan 8.360 nan 0.000 0.486 173 P HA 0.094 nan 4.420 nan 0.000 0.276 173 P C -0.482 176.897 177.300 0.131 0.000 1.244 173 P CA -0.068 63.114 63.100 0.137 0.000 0.801 173 P CB 0.648 32.460 31.700 0.186 0.000 1.006 174 L N 1.101 122.381 121.223 0.095 0.000 2.461 174 L HA -0.002 4.337 4.340 -0.001 0.000 0.272 174 L C 1.867 178.772 176.870 0.057 0.000 1.197 174 L CA -0.274 54.609 54.840 0.072 0.000 0.836 174 L CB 0.185 42.271 42.059 0.045 0.000 1.105 174 L HN 0.220 nan 8.230 nan 0.000 0.477 175 V N 2.725 122.662 119.914 0.038 0.000 2.261 175 V HA -0.145 3.975 4.120 -0.001 0.000 0.246 175 V C -0.673 175.404 176.094 -0.028 0.000 1.047 175 V CA 1.784 64.088 62.300 0.007 0.000 1.015 175 V CB -1.673 30.146 31.823 -0.008 0.000 0.642 175 V HN 0.831 nan 8.190 nan 0.000 0.446 176 P HA 0.005 nan 4.420 nan 0.000 0.209 176 P C 1.430 178.690 177.300 -0.067 0.000 1.196 176 P CA 0.988 64.059 63.100 -0.048 0.000 0.906 176 P CB -0.008 31.676 31.700 -0.027 0.000 0.754 177 E N -0.587 119.585 120.200 -0.047 0.000 2.358 177 E HA 0.046 4.395 4.350 -0.001 0.000 0.195 177 E C 1.941 178.502 176.600 -0.065 0.000 1.010 177 E CA 0.710 57.077 56.400 -0.055 0.000 0.856 177 E CB -0.611 29.070 29.700 -0.031 0.000 0.795 177 E HN 0.268 nan 8.360 nan 0.000 0.504 178 G N 0.773 109.549 108.800 -0.040 0.000 2.985 178 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.209 178 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.209 178 G C 1.406 176.277 174.900 -0.048 0.000 1.165 178 G CA -0.279 44.812 45.100 -0.014 0.000 0.776 178 G HN 0.037 nan 8.290 nan 0.000 0.541 179 R N 0.456 120.864 120.500 -0.154 0.000 2.193 179 R HA -0.013 4.327 4.340 -0.001 0.000 0.213 179 R C 1.248 177.058 176.300 -0.816 0.000 1.055 179 R CA 0.926 56.795 56.100 -0.385 0.000 0.995 179 R CB 0.054 30.162 30.300 -0.321 0.000 0.893 179 R HN 0.174 nan 8.270 nan 0.000 0.459 180 D N 0.859 120.975 120.400 -0.473 0.000 2.269 180 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 180 D C 1.858 177.897 176.300 -0.436 0.000 0.963 180 D CA 1.037 54.785 54.000 -0.419 0.000 0.864 180 D CB -0.094 40.572 40.800 -0.223 0.000 0.936 180 D HN 0.469 nan 8.370 nan 0.000 0.505 181 I N -0.772 119.564 120.570 -0.391 0.000 2.226 181 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 181 I C 2.180 178.023 176.117 -0.457 0.000 1.100 181 I CA 1.203 62.361 61.300 -0.237 0.000 1.374 181 I CB -0.795 37.184 38.000 -0.035 0.000 1.057 181 I HN -0.101 nan 8.210 nan 0.000 0.413 182 F N 0.734 120.220 119.950 -0.773 0.000 2.789 182 F HA 0.283 4.810 4.527 -0.001 0.000 0.300 182 F C 1.469 176.859 175.800 -0.684 0.000 1.132 182 F CA -0.189 56.908 58.000 -1.505 0.000 1.404 182 F CB -1.098 36.902 39.000 -1.667 0.000 1.114 182 F HN -0.068 nan 8.300 nan 0.000 0.584 183 D N 1.136 121.121 120.400 -0.693 0.000 2.178 183 D HA -0.098 4.542 4.640 -0.001 0.000 0.202 183 D C 2.362 178.596 176.300 -0.111 0.000 0.974 183 D CA 1.064 54.858 54.000 -0.343 0.000 0.841 183 D CB -0.160 40.418 40.800 -0.369 0.000 0.953 183 D HN 0.334 nan 8.370 nan 0.000 0.478 184 V N 0.310 120.171 119.914 -0.088 0.000 3.129 184 V HA -0.112 4.008 4.120 -0.001 0.000 0.259 184 V C 1.683 177.906 176.094 0.215 0.000 1.116 184 V CA 0.346 62.681 62.300 0.060 0.000 1.127 184 V CB -0.372 31.480 31.823 0.050 0.000 0.742 184 V HN 0.208 nan 8.190 nan 0.000 0.474 185 W N 1.032 122.303 121.300 -0.048 0.000 2.331 185 W HA -0.104 4.556 4.660 -0.000 0.000 0.291 185 W C 2.400 178.951 176.519 0.054 0.000 1.214 185 W CA 1.093 58.335 57.345 -0.171 0.000 1.228 185 W CB -1.391 27.771 29.460 -0.496 0.000 1.135 185 W HN 0.342 nan 8.180 nan 0.000 0.537 186 G N -0.185 108.875 108.800 0.434 0.000 2.708 186 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.210 186 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.210 186 G C 1.302 176.369 174.900 0.278 0.000 1.141 186 G CA 0.542 45.918 45.100 0.461 0.000 0.788 186 G HN 0.211 nan 8.290 nan 0.000 0.531 187 N N 0.444 119.266 118.700 0.203 0.000 2.392 187 N HA 0.006 4.746 4.740 -0.001 0.000 0.177 187 N C -0.125 175.451 175.510 0.111 0.000 1.066 187 N CA 0.097 53.223 53.050 0.127 0.000 0.895 187 N CB 0.363 38.904 38.487 0.090 0.000 0.988 187 N HN 0.273 nan 8.380 nan 0.000 0.457 188 D N 0.486 120.969 120.400 0.139 0.000 2.339 188 D HA 0.065 4.705 4.640 -0.001 0.000 0.256 188 D C 1.162 177.542 176.300 0.134 0.000 1.214 188 D CA -0.102 53.964 54.000 0.111 0.000 0.877 188 D CB 0.803 41.659 40.800 0.094 0.000 1.111 188 D HN 0.051 nan 8.370 nan 0.000 0.478 189 S N 3.073 118.826 115.700 0.088 0.000 2.515 189 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 189 S C 1.206 175.860 174.600 0.089 0.000 0.987 189 S CA 0.331 58.580 58.200 0.082 0.000 0.936 189 S CB -0.043 63.196 63.200 0.066 0.000 0.766 189 S HN 0.483 nan 8.310 nan 0.000 0.528 190 N N 0.320 119.079 118.700 0.098 0.000 2.336 190 N HA 0.023 4.763 4.740 -0.001 0.000 0.177 190 N C 1.383 176.946 175.510 0.090 0.000 1.018 190 N CA 0.967 54.074 53.050 0.094 0.000 0.878 190 N CB -0.478 38.057 38.487 0.080 0.000 0.997 190 N HN 0.540 nan 8.380 nan 0.000 0.433 191 Y N 2.855 123.142 120.300 -0.021 0.000 2.181 191 Y HA -0.206 4.344 4.550 -0.001 0.000 0.288 191 Y C 2.656 178.506 175.900 -0.083 0.000 1.146 191 Y CA 2.072 60.143 58.100 -0.048 0.000 1.164 191 Y CB -0.664 37.770 38.460 -0.044 0.000 0.982 191 Y HN 0.099 nan 8.280 nan 0.000 0.515 192 T N -2.287 112.188 114.554 -0.131 0.000 2.867 192 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 192 T C 1.821 176.313 174.700 -0.347 0.000 1.057 192 T CA 1.494 63.402 62.100 -0.320 0.000 1.136 192 T CB -0.328 68.479 68.868 -0.102 0.000 0.874 192 T HN 0.299 nan 8.240 nan 0.000 0.466 193 K N 0.680 120.985 120.400 -0.157 0.000 2.057 193 K HA 0.114 4.434 4.320 -0.001 0.000 0.206 193 K C 2.218 178.790 176.600 -0.046 0.000 1.050 193 K CA 1.394 57.658 56.287 -0.038 0.000 0.935 193 K CB -0.364 32.233 32.500 0.162 0.000 0.715 193 K HN 0.402 nan 8.250 nan 0.000 0.439 194 I N 0.452 120.974 120.570 -0.080 0.000 2.179 194 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 194 I C 2.136 178.104 176.117 -0.248 0.000 1.088 194 I CA 0.996 62.254 61.300 -0.069 0.000 1.357 194 I CB -0.291 37.707 38.000 -0.004 0.000 1.051 194 I HN -0.077 nan 8.210 nan 0.000 0.409 195 V N 1.099 120.748 119.914 -0.443 0.000 2.332 195 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 195 V C 2.667 178.517 176.094 -0.407 0.000 1.055 195 V CA 2.111 64.117 62.300 -0.489 0.000 1.038 195 V CB -1.069 30.243 31.823 -0.852 0.000 0.651 195 V HN 0.516 nan 8.190 nan 0.000 0.450 196 A N -0.320 122.172 122.820 -0.547 0.000 1.968 196 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 196 A C 2.378 179.574 177.584 -0.647 0.000 1.169 196 A CA 1.626 53.172 52.037 -0.817 0.000 0.638 196 A CB -0.578 17.565 19.000 -1.428 0.000 0.812 196 A HN 0.541 nan 8.150 nan 0.000 0.446 197 A N -0.535 122.150 122.820 -0.224 0.000 1.930 197 A HA 0.055 4.374 4.320 -0.001 0.000 0.217 197 A C 2.174 179.692 177.584 -0.109 0.000 1.175 197 A CA 1.619 53.663 52.037 0.012 0.000 0.627 197 A CB -0.752 18.255 19.000 0.011 0.000 0.815 197 A HN 0.327 nan 8.150 nan 0.000 0.443 198 V N 0.257 120.090 119.914 -0.136 0.000 2.358 198 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 198 V C 2.252 178.498 176.094 0.253 0.000 1.047 198 V CA 2.450 64.776 62.300 0.045 0.000 1.035 198 V CB -0.677 31.178 31.823 0.054 0.000 0.658 198 V HN 0.680 nan 8.190 nan 0.000 0.452 199 D N -0.928 119.515 120.400 0.072 0.000 2.183 199 D HA -0.174 4.465 4.640 -0.001 0.000 0.203 199 D C 2.126 178.538 176.300 0.187 0.000 0.969 199 D CA 1.092 55.186 54.000 0.157 0.000 0.842 199 D CB -0.030 40.834 40.800 0.107 0.000 0.957 199 D HN 0.349 nan 8.370 nan 0.000 0.484 200 M N -0.973 118.595 119.600 -0.054 0.000 2.156 200 M HA -0.051 4.429 4.480 -0.001 0.000 0.264 200 M C 1.662 178.170 176.300 0.346 0.000 1.067 200 M CA 1.002 56.371 55.300 0.114 0.000 1.131 200 M CB -0.095 32.471 32.600 -0.056 0.000 1.368 200 M HN 0.117 nan 8.290 nan 0.000 0.416 201 F N 0.320 120.338 119.950 0.115 0.000 2.146 201 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 201 F C 1.194 177.042 175.800 0.080 0.000 1.096 201 F CA 1.690 59.751 58.000 0.102 0.000 1.275 201 F CB -0.274 38.589 39.000 -0.229 0.000 1.008 201 F HN 0.065 nan 8.300 nan 0.000 0.480 202 F N -1.299 118.850 119.950 0.333 0.000 2.797 202 F HA -0.008 4.518 4.527 -0.001 0.000 0.302 202 F C 2.380 178.259 175.800 0.131 0.000 1.130 202 F CA 0.487 58.611 58.000 0.206 0.000 1.387 202 F CB -0.545 38.621 39.000 0.277 0.000 1.107 202 F HN 0.169 nan 8.300 nan 0.000 0.577 203 H N -0.237 118.943 119.070 0.183 0.000 2.482 203 H HA -0.056 4.499 4.556 -0.001 0.000 0.286 203 H C 2.028 177.297 175.328 -0.099 0.000 1.017 203 H CA 1.228 57.330 56.048 0.089 0.000 1.322 203 H CB 0.257 30.112 29.762 0.155 0.000 1.426 203 H HN 0.355 nan 8.280 nan 0.000 0.546 204 M N -0.034 119.427 119.600 -0.231 0.000 2.276 204 M HA 0.032 4.512 4.480 -0.001 0.000 0.262 204 M C 0.011 175.861 176.300 -0.749 0.000 1.098 204 M CA 1.345 56.221 55.300 -0.706 0.000 1.167 204 M CB 0.024 31.870 32.600 -1.256 0.000 1.337 204 M HN 0.023 nan 8.290 nan 0.000 0.446 205 F N 2.409 122.144 119.950 -0.359 0.000 2.640 205 F HA 0.282 4.809 4.527 -0.001 0.000 0.331 205 F C 1.110 176.915 175.800 0.008 0.000 1.200 205 F CA -0.516 57.342 58.000 -0.238 0.000 1.278 205 F CB -0.542 38.206 39.000 -0.419 0.000 1.571 205 F HN 0.208 nan 8.300 nan 0.000 0.576 206 K N -0.434 120.009 120.400 0.072 0.000 2.555 206 K HA -0.090 4.230 4.320 -0.001 0.000 0.193 206 K C 1.098 177.780 176.600 0.137 0.000 1.032 206 K CA 0.738 57.094 56.287 0.116 0.000 1.004 206 K CB 0.048 32.536 32.500 -0.020 0.000 0.804 206 K HN 0.237 nan 8.250 nan 0.000 0.496 207 K N 0.818 121.310 120.400 0.154 0.000 2.372 207 K HA 0.074 4.393 4.320 -0.001 0.000 0.200 207 K C -0.016 176.683 176.600 0.166 0.000 1.022 207 K CA -0.215 56.145 56.287 0.122 0.000 1.125 207 K CB -0.035 32.505 32.500 0.067 0.000 0.855 207 K HN 0.211 nan 8.250 nan 0.000 0.524 208 H N 1.215 120.403 119.070 0.197 0.000 2.771 208 H HA -0.020 4.536 4.556 -0.001 0.000 0.364 208 H C 0.686 176.098 175.328 0.140 0.000 1.133 208 H CA 0.993 57.175 56.048 0.224 0.000 1.423 208 H CB 1.201 31.236 29.762 0.454 0.000 1.425 208 H HN 0.347 nan 8.280 nan 0.000 0.606 209 E N 1.377 121.650 120.200 0.121 0.000 2.268 209 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 209 E C 0.987 177.661 176.600 0.123 0.000 0.995 209 E CA 0.806 57.270 56.400 0.106 0.000 0.836 209 E CB -0.059 29.652 29.700 0.018 0.000 0.763 209 E HN 0.281 nan 8.360 nan 0.000 0.491 210 C N 1.044 120.554 119.300 0.350 0.000 2.688 210 C HA 0.495 4.955 4.460 -0.001 0.000 0.297 210 C C 2.022 176.567 174.990 -0.741 0.000 1.308 210 C CA -0.047 58.815 59.018 -0.260 0.000 1.726 210 C CB -0.766 26.971 27.740 -0.005 0.000 1.982 210 C HN 0.550 nan 8.230 nan 0.000 0.604 211 A N 1.286 123.923 122.820 -0.306 0.000 2.248 211 A HA -0.066 4.254 4.320 -0.001 0.000 0.210 211 A C 2.182 179.641 177.584 -0.208 0.000 1.174 211 A CA 1.648 53.500 52.037 -0.309 0.000 0.750 211 A CB -0.343 18.723 19.000 0.110 0.000 0.780 211 A HN 0.685 nan 8.150 nan 0.000 0.478 212 S N -1.001 114.548 115.700 -0.252 0.000 2.453 212 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 212 S C 1.378 176.018 174.600 0.067 0.000 1.005 212 S CA 0.689 58.877 58.200 -0.020 0.000 0.949 212 S CB -0.711 62.377 63.200 -0.188 0.000 0.774 212 S HN 0.344 nan 8.310 nan 0.000 0.510 213 F N 2.281 122.163 119.950 -0.114 0.000 2.333 213 F HA 0.164 4.691 4.527 -0.001 0.000 0.300 213 F C 2.477 178.287 175.800 0.017 0.000 1.083 213 F CA 0.284 58.242 58.000 -0.070 0.000 1.395 213 F CB -0.702 38.178 39.000 -0.201 0.000 1.056 213 F HN 0.225 nan 8.300 nan 0.000 0.529 214 R N -0.940 119.648 120.500 0.147 0.000 2.235 214 R HA -0.110 4.229 4.340 -0.001 0.000 0.213 214 R C 0.894 177.253 176.300 0.098 0.000 1.059 214 R CA 0.606 56.785 56.100 0.131 0.000 0.997 214 R CB -0.454 29.889 30.300 0.071 0.000 0.884 214 R HN 0.221 nan 8.270 nan 0.000 0.462 215 Y N -1.107 119.266 120.300 0.121 0.000 2.550 215 Y HA 0.141 4.690 4.550 -0.001 0.000 0.351 215 Y C 1.411 177.399 175.900 0.146 0.000 1.160 215 Y CA 0.608 58.781 58.100 0.122 0.000 1.337 215 Y CB 0.637 39.154 38.460 0.095 0.000 1.196 215 Y HN 0.240 nan 8.280 nan 0.000 0.498 216 G N -2.073 106.879 108.800 0.254 0.000 3.293 216 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.157 216 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.157 216 G C 1.167 176.227 174.900 0.268 0.000 1.298 216 G CA 0.445 45.693 45.100 0.247 0.000 0.831 216 G HN 0.323 nan 8.290 nan 0.000 0.902 217 T N -1.084 113.603 114.554 0.222 0.000 3.044 217 T HA 0.256 4.605 4.350 -0.001 0.000 0.250 217 T C 2.193 177.023 174.700 0.216 0.000 1.081 217 T CA 0.498 62.715 62.100 0.196 0.000 1.040 217 T CB 0.281 69.218 68.868 0.116 0.000 0.962 217 T HN 0.112 nan 8.240 nan 0.000 0.506 218 I N 2.558 123.241 120.570 0.188 0.000 2.335 218 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 218 I C 2.276 178.507 176.117 0.190 0.000 1.129 218 I CA 1.324 62.725 61.300 0.168 0.000 1.402 218 I CB 0.009 38.061 38.000 0.087 0.000 1.069 218 I HN 0.300 nan 8.210 nan 0.000 0.424 219 V N -2.782 117.257 119.914 0.209 0.000 3.305 219 V HA -0.105 4.015 4.120 -0.001 0.000 0.269 219 V C 2.191 178.430 176.094 0.242 0.000 1.157 219 V CA 1.538 63.954 62.300 0.194 0.000 1.157 219 V CB -0.722 31.184 31.823 0.138 0.000 0.772 219 V HN 0.407 nan 8.190 nan 0.000 0.498 220 S N 0.221 116.109 115.700 0.313 0.000 2.406 220 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 220 S C 1.375 176.067 174.600 0.153 0.000 1.020 220 S CA 0.176 58.549 58.200 0.288 0.000 0.965 220 S CB -0.380 62.947 63.200 0.212 0.000 0.798 220 S HN 0.727 nan 8.310 nan 0.000 0.488 221 R N 0.036 120.596 120.500 0.099 0.000 2.421 221 R HA 0.101 4.441 4.340 -0.001 0.000 0.305 221 R C -0.553 175.695 176.300 -0.086 0.000 1.039 221 R CA 0.247 56.187 56.100 -0.267 0.000 1.003 221 R CB -0.393 29.809 30.300 -0.163 0.000 0.959 221 R HN 0.366 nan 8.270 nan 0.000 0.427 222 F N 0.743 120.564 119.950 -0.215 0.000 3.057 222 F HA -0.298 4.229 4.527 -0.001 0.000 0.287 222 F C 0.513 176.308 175.800 -0.008 0.000 0.834 222 F CA 1.077 59.018 58.000 -0.099 0.000 1.147 222 F CB -1.406 37.550 39.000 -0.074 0.000 1.245 222 F HN 0.598 nan 8.300 nan 0.000 0.509 223 K N 2.059 122.518 120.400 0.098 0.000 2.511 223 K HA 0.117 4.437 4.320 -0.001 0.000 0.280 223 K C 0.678 177.328 176.600 0.082 0.000 1.008 223 K CA 0.718 57.063 56.287 0.097 0.000 1.050 223 K CB 0.206 32.752 32.500 0.077 0.000 0.889 223 K HN 0.385 nan 8.250 nan 0.000 0.484 224 D N 1.894 122.344 120.400 0.084 0.000 2.779 224 D HA -0.231 4.409 4.640 -0.001 0.000 0.223 224 D C -0.483 175.956 176.300 0.231 0.000 1.227 224 D CA 0.630 54.693 54.000 0.105 0.000 0.653 224 D CB -1.913 38.710 40.800 -0.295 0.000 0.973 224 D HN 0.417 nan 8.370 nan 0.000 0.402 225 C N -0.139 119.333 119.300 0.286 0.000 3.226 225 C HA 0.675 5.134 4.460 -0.001 0.000 0.258 225 C C 2.409 177.579 174.990 0.299 0.000 1.688 225 C CA -0.104 59.122 59.018 0.347 0.000 1.774 225 C CB -0.538 27.415 27.740 0.354 0.000 3.167 225 C HN 0.773 nan 8.230 nan 0.000 0.509 226 A N 1.367 124.367 122.820 0.300 0.000 1.997 226 A HA -0.125 4.195 4.320 -0.001 0.000 0.221 226 A C 2.356 180.123 177.584 0.305 0.000 1.172 226 A CA 2.342 54.545 52.037 0.276 0.000 0.645 226 A CB -0.591 18.592 19.000 0.305 0.000 0.813 226 A HN 0.720 nan 8.150 nan 0.000 0.454 227 A N -0.385 122.643 122.820 0.347 0.000 1.948 227 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 227 A C 2.134 179.915 177.584 0.329 0.000 1.177 227 A CA 1.688 53.952 52.037 0.378 0.000 0.636 227 A CB -0.583 18.589 19.000 0.286 0.000 0.815 227 A HN 0.531 nan 8.150 nan 0.000 0.449 228 L N -1.259 120.107 121.223 0.239 0.000 2.156 228 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 228 L C 3.006 179.918 176.870 0.070 0.000 1.095 228 L CA 0.825 55.762 54.840 0.162 0.000 0.770 228 L CB -0.450 41.625 42.059 0.026 0.000 0.914 228 L HN 0.435 nan 8.230 nan 0.000 0.439 229 A N 0.155 122.978 122.820 0.006 0.000 1.897 229 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 229 A C 2.470 179.962 177.584 -0.154 0.000 1.181 229 A CA 1.924 53.849 52.037 -0.187 0.000 0.620 229 A CB -0.875 18.056 19.000 -0.115 0.000 0.821 229 A HN 0.465 nan 8.150 nan 0.000 0.443 230 T N -3.277 111.391 114.554 0.189 0.000 2.867 230 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 230 T C 1.671 176.598 174.700 0.378 0.000 1.057 230 T CA 1.518 63.793 62.100 0.292 0.000 1.136 230 T CB -0.446 68.610 68.868 0.314 0.000 0.874 230 T HN 0.295 nan 8.240 nan 0.000 0.466 231 F N 2.540 122.718 119.950 0.379 0.000 2.186 231 F HA 0.275 4.802 4.527 -0.001 0.000 0.299 231 F C 2.341 178.243 175.800 0.169 0.000 1.090 231 F CA 0.685 58.940 58.000 0.425 0.000 1.307 231 F CB -0.887 38.291 39.000 0.296 0.000 1.019 231 F HN 0.251 nan 8.300 nan 0.000 0.489 232 G N -0.809 107.920 108.800 -0.117 0.000 2.402 232 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 232 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 232 G C 1.532 176.317 174.900 -0.192 0.000 1.162 232 G CA 0.823 45.750 45.100 -0.288 0.000 0.777 232 G HN 0.424 nan 8.290 nan 0.000 0.539 233 H N -0.301 118.737 119.070 -0.053 0.000 2.421 233 H HA 0.014 4.570 4.556 -0.000 0.000 0.298 233 H C 2.458 177.728 175.328 -0.096 0.000 1.087 233 H CA 0.969 56.977 56.048 -0.066 0.000 1.330 233 H CB -0.358 29.377 29.762 -0.045 0.000 1.388 233 H HN 0.282 nan 8.280 nan 0.000 0.526 234 L N 0.166 121.409 121.223 0.033 0.000 2.093 234 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 234 L C 2.371 179.195 176.870 -0.076 0.000 1.085 234 L CA 1.141 55.954 54.840 -0.046 0.000 0.755 234 L CB -0.577 41.488 42.059 0.010 0.000 0.904 234 L HN 0.193 nan 8.230 nan 0.000 0.435 235 C N -0.475 118.758 119.300 -0.112 0.000 2.429 235 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 235 C C 2.706 177.641 174.990 -0.091 0.000 1.262 235 C CA 0.423 59.367 59.018 -0.123 0.000 1.733 235 C CB -0.859 26.742 27.740 -0.232 0.000 2.010 235 C HN 0.449 nan 8.230 nan 0.000 0.483 236 K N 0.557 120.911 120.400 -0.076 0.000 2.057 236 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 236 K C 1.856 178.413 176.600 -0.071 0.000 1.050 236 K CA 1.168 57.423 56.287 -0.054 0.000 0.935 236 K CB -0.501 31.992 32.500 -0.011 0.000 0.715 236 K HN 0.540 nan 8.250 nan 0.000 0.439 237 I N 1.606 122.122 120.570 -0.091 0.000 2.617 237 I HA -0.197 3.973 4.170 -0.001 0.000 0.256 237 I C 2.014 178.026 176.117 -0.176 0.000 1.167 237 I CA 1.188 62.410 61.300 -0.130 0.000 1.469 237 I CB 0.063 37.973 38.000 -0.149 0.000 1.098 237 I HN 0.226 nan 8.210 nan 0.000 0.436 238 T N -2.685 111.754 114.554 -0.192 0.000 3.054 238 T HA 0.187 4.537 4.350 -0.001 0.000 0.259 238 T C 1.589 176.201 174.700 -0.147 0.000 1.092 238 T CA 0.490 62.446 62.100 -0.239 0.000 1.121 238 T CB 0.094 68.787 68.868 -0.293 0.000 0.912 238 T HN 0.466 nan 8.240 nan 0.000 0.489 239 G N 1.753 110.495 108.800 -0.097 0.000 2.160 239 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.251 239 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.251 239 G C -0.031 174.853 174.900 -0.027 0.000 1.008 239 G CA 0.471 45.535 45.100 -0.060 0.000 0.724 239 G HN 0.594 nan 8.290 nan 0.000 0.514 240 M N 1.074 120.668 119.600 -0.010 0.000 2.478 240 M HA 0.501 4.980 4.480 -0.001 0.000 0.327 240 M C 1.110 177.435 176.300 0.042 0.000 1.187 240 M CA -0.393 54.935 55.300 0.048 0.000 1.022 240 M CB 1.758 34.430 32.600 0.121 0.000 1.629 240 M HN 0.424 nan 8.290 nan 0.000 0.461 241 S N -0.155 115.582 115.700 0.063 0.000 2.584 241 S HA 0.058 4.528 4.470 -0.001 0.000 0.270 241 S C 1.302 175.953 174.600 0.086 0.000 1.346 241 S CA -0.012 58.220 58.200 0.053 0.000 1.018 241 S CB 0.535 63.774 63.200 0.065 0.000 0.899 241 S HN 0.882 nan 8.310 nan 0.000 0.542 242 T N -0.507 114.085 114.554 0.064 0.000 2.737 242 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 242 T C 1.246 176.104 174.700 0.264 0.000 1.040 242 T CA 1.737 63.934 62.100 0.160 0.000 1.142 242 T CB -0.800 68.190 68.868 0.204 0.000 0.861 242 T HN 0.695 nan 8.240 nan 0.000 0.456 243 E N 1.678 121.987 120.200 0.181 0.000 2.038 243 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 243 E C 2.271 178.980 176.600 0.182 0.000 1.000 243 E CA 1.630 58.126 56.400 0.160 0.000 0.803 243 E CB -0.400 29.367 29.700 0.111 0.000 0.750 243 E HN 0.574 nan 8.360 nan 0.000 0.448 244 D N -0.127 120.391 120.400 0.196 0.000 2.144 244 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 244 D C 2.025 178.555 176.300 0.383 0.000 0.984 244 D CA 0.837 54.992 54.000 0.259 0.000 0.834 244 D CB -0.174 40.780 40.800 0.257 0.000 0.955 244 D HN 0.039 nan 8.370 nan 0.000 0.465 245 V N 1.338 121.476 119.914 0.374 0.000 2.343 245 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 245 V C 2.506 178.887 176.094 0.479 0.000 1.051 245 V CA 1.882 64.466 62.300 0.474 0.000 1.036 245 V CB -0.838 31.264 31.823 0.465 0.000 0.654 245 V HN 0.224 nan 8.190 nan 0.000 0.451 246 T N 0.219 115.005 114.554 0.385 0.000 2.788 246 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 246 T C 1.999 176.779 174.700 0.132 0.000 1.044 246 T CA 1.985 64.237 62.100 0.253 0.000 1.139 246 T CB -0.569 68.408 68.868 0.181 0.000 0.867 246 T HN 0.765 nan 8.240 nan 0.000 0.454 247 T N -1.397 113.220 114.554 0.106 0.000 2.929 247 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 247 T C 1.476 176.086 174.700 -0.149 0.000 1.085 247 T CA 0.620 62.696 62.100 -0.041 0.000 1.125 247 T CB -0.706 68.109 68.868 -0.087 0.000 0.874 247 T HN 0.558 nan 8.240 nan 0.000 0.494 248 W N 1.157 122.411 121.300 -0.076 0.000 3.180 248 W HA 0.417 5.076 4.660 -0.000 0.000 0.254 248 W C 0.168 176.601 176.519 -0.144 0.000 1.318 248 W CA -0.990 56.232 57.345 -0.205 0.000 1.608 248 W CB 0.023 29.048 29.460 -0.724 0.000 1.124 248 W HN 0.144 nan 8.180 nan 0.000 0.694 249 I N 2.197 122.735 120.570 -0.053 0.000 2.662 249 I HA -0.110 4.060 4.170 -0.001 0.000 0.285 249 I C 0.720 176.687 176.117 -0.251 0.000 1.161 249 I CA 0.957 62.012 61.300 -0.409 0.000 1.415 249 I CB 0.209 38.015 38.000 -0.323 0.000 1.385 249 I HN 0.028 nan 8.210 nan 0.000 0.552 250 L N 6.229 127.287 121.223 -0.275 0.000 2.858 250 L HA 0.238 4.577 4.340 -0.001 0.000 0.251 250 L C 0.313 177.124 176.870 -0.099 0.000 1.149 250 L CA 0.051 54.830 54.840 -0.102 0.000 0.955 250 L CB -0.090 41.992 42.059 0.038 0.000 1.289 250 L HN 0.609 nan 8.230 nan 0.000 0.542 251 N N -0.027 118.564 118.700 -0.181 0.000 2.272 251 N HA 0.256 4.995 4.740 -0.001 0.000 0.305 251 N C 0.205 175.648 175.510 -0.112 0.000 1.103 251 N CA -0.605 52.374 53.050 -0.119 0.000 0.791 251 N CB 2.325 40.739 38.487 -0.122 0.000 1.356 251 N HN -0.039 nan 8.380 nan 0.000 0.486 252 R N 1.011 121.468 120.500 -0.070 0.000 2.090 252 R HA -0.090 4.249 4.340 -0.001 0.000 0.228 252 R C 0.723 176.987 176.300 -0.060 0.000 1.110 252 R CA 1.624 57.689 56.100 -0.060 0.000 0.973 252 R CB 0.219 30.494 30.300 -0.041 0.000 0.869 252 R HN 0.537 nan 8.270 nan 0.000 0.440 253 E N -0.426 119.738 120.200 -0.059 0.000 2.152 253 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 253 E C 1.786 178.362 176.600 -0.040 0.000 0.983 253 E CA 0.985 57.356 56.400 -0.048 0.000 0.818 253 E CB 0.188 29.859 29.700 -0.049 0.000 0.758 253 E HN 0.097 nan 8.360 nan 0.000 0.467 254 V N 0.694 120.572 119.914 -0.061 0.000 2.667 254 V HA -0.157 3.962 4.120 -0.001 0.000 0.252 254 V C 2.093 178.144 176.094 -0.073 0.000 1.065 254 V CA 1.514 63.789 62.300 -0.042 0.000 1.083 254 V CB -0.648 31.068 31.823 -0.179 0.000 0.692 254 V HN 0.308 nan 8.190 nan 0.000 0.468 255 A N 0.224 122.983 122.820 -0.101 0.000 1.872 255 A HA -0.179 4.141 4.320 -0.001 0.000 0.214 255 A C 1.994 179.534 177.584 -0.073 0.000 1.187 255 A CA 1.708 53.689 52.037 -0.094 0.000 0.614 255 A CB -0.552 18.396 19.000 -0.087 0.000 0.826 255 A HN 0.486 nan 8.150 nan 0.000 0.442 256 D N 0.039 120.405 120.400 -0.056 0.000 2.123 256 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 256 D C 1.845 178.118 176.300 -0.046 0.000 0.992 256 D CA 1.628 55.603 54.000 -0.043 0.000 0.833 256 D CB -0.426 40.353 40.800 -0.034 0.000 0.954 256 D HN 0.655 nan 8.370 nan 0.000 0.455 257 E N -0.574 119.597 120.200 -0.048 0.000 2.150 257 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 257 E C 1.844 178.365 176.600 -0.133 0.000 0.985 257 E CA 0.456 56.821 56.400 -0.059 0.000 0.814 257 E CB -0.010 29.686 29.700 -0.005 0.000 0.752 257 E HN 0.097 nan 8.360 nan 0.000 0.466 258 M N 0.304 119.804 119.600 -0.166 0.000 2.156 258 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 258 M C 2.031 178.230 176.300 -0.168 0.000 1.067 258 M CA 1.249 56.392 55.300 -0.262 0.000 1.131 258 M CB -0.102 32.350 32.600 -0.247 0.000 1.368 258 M HN -0.063 nan 8.290 nan 0.000 0.416 259 V N 0.264 120.120 119.914 -0.098 0.000 2.392 259 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 259 V C 2.437 178.523 176.094 -0.014 0.000 1.059 259 V CA 2.214 64.483 62.300 -0.052 0.000 1.051 259 V CB -0.993 30.808 31.823 -0.036 0.000 0.658 259 V HN 0.635 nan 8.190 nan 0.000 0.455 260 Q N -0.744 119.051 119.800 -0.008 0.000 2.124 260 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 260 Q C 2.231 178.284 176.000 0.089 0.000 0.977 260 Q CA 1.800 57.638 55.803 0.058 0.000 0.850 260 Q CB -0.075 28.664 28.738 0.001 0.000 0.901 260 Q HN 0.601 nan 8.270 nan 0.000 0.429 261 M N -0.876 118.730 119.600 0.010 0.000 2.254 261 M HA -0.059 4.421 4.480 -0.001 0.000 0.265 261 M C 1.230 177.660 176.300 0.217 0.000 1.066 261 M CA 0.758 56.122 55.300 0.108 0.000 1.123 261 M CB 0.260 32.832 32.600 -0.046 0.000 1.388 261 M HN 0.207 nan 8.290 nan 0.000 0.425 262 M N 0.142 119.790 119.600 0.079 0.000 2.419 262 M HA 0.252 4.731 4.480 -0.001 0.000 0.252 262 M C -0.067 176.276 176.300 0.071 0.000 1.143 262 M CA -0.244 55.098 55.300 0.070 0.000 0.985 262 M CB -0.782 31.812 32.600 -0.012 0.000 1.489 262 M HN 0.159 nan 8.290 nan 0.000 0.484 263 L N 3.723 124.988 121.223 0.069 0.000 2.628 263 L HA 0.075 4.415 4.340 -0.001 0.000 0.274 263 L C -2.004 174.868 176.870 0.003 0.000 1.209 263 L CA -0.622 54.198 54.840 -0.034 0.000 0.930 263 L CB 0.074 41.984 42.059 -0.248 0.000 1.183 263 L HN 0.009 nan 8.230 nan 0.000 0.492 264 P HA 0.235 nan 4.420 nan 0.000 0.270 264 P C 0.389 177.713 177.300 0.040 0.000 1.223 264 P CA 0.535 63.650 63.100 0.026 0.000 0.785 264 P CB 0.603 32.310 31.700 0.011 0.000 0.923 265 G N 0.433 109.272 108.800 0.065 0.000 2.132 265 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.234 265 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.234 265 G C 0.547 175.580 174.900 0.221 0.000 0.989 265 G CA -0.224 44.934 45.100 0.096 0.000 0.676 265 G HN 0.512 nan 8.290 nan 0.000 0.522 266 Q N -0.129 119.816 119.800 0.243 0.000 2.194 266 Q HA 0.258 4.598 4.340 -0.001 0.000 0.214 266 Q C 0.890 177.074 176.000 0.307 0.000 0.838 266 Q CA 0.444 56.520 55.803 0.454 0.000 0.972 266 Q CB 0.229 29.267 28.738 0.500 0.000 1.131 266 Q HN 0.816 nan 8.270 nan 0.000 0.498 267 E N 0.630 120.855 120.200 0.041 0.000 2.494 267 E HA -0.224 4.125 4.350 -0.001 0.000 0.249 267 E C 0.682 177.312 176.600 0.050 0.000 1.184 267 E CA 0.555 56.920 56.400 -0.058 0.000 0.727 267 E CB -1.769 27.742 29.700 -0.315 0.000 1.281 267 E HN 0.565 nan 8.360 nan 0.000 0.405 268 I N -1.885 118.737 120.570 0.087 0.000 3.334 268 I HA -0.073 4.097 4.170 -0.001 0.000 0.282 268 I C 1.190 177.360 176.117 0.087 0.000 1.313 268 I CA 1.169 62.515 61.300 0.077 0.000 1.396 268 I CB 0.081 38.092 38.000 0.019 0.000 1.054 268 I HN 0.021 nan 8.210 nan 0.000 0.495 269 D N -0.145 120.294 120.400 0.066 0.000 2.527 269 D HA 0.070 4.710 4.640 -0.001 0.000 0.224 269 D C 0.440 176.766 176.300 0.043 0.000 1.217 269 D CA -0.330 53.705 54.000 0.057 0.000 0.819 269 D CB -0.147 40.681 40.800 0.046 0.000 1.061 269 D HN 0.305 nan 8.370 nan 0.000 0.515 270 K N 0.619 121.039 120.400 0.033 0.000 2.355 270 K HA 0.383 4.703 4.320 -0.001 0.000 0.270 270 K C 1.135 177.760 176.600 0.042 0.000 1.003 270 K CA 0.240 56.535 56.287 0.013 0.000 0.957 270 K CB 1.342 33.830 32.500 -0.020 0.000 0.939 270 K HN -0.014 nan 8.250 nan 0.000 0.482 271 A N 4.018 126.852 122.820 0.023 0.000 1.845 271 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 271 A C 0.301 177.944 177.584 0.098 0.000 1.195 271 A CA 1.476 53.539 52.037 0.043 0.000 0.616 271 A CB -0.026 18.952 19.000 -0.036 0.000 0.832 271 A HN 0.819 nan 8.150 nan 0.000 0.443 272 D N -0.174 120.253 120.400 0.045 0.000 2.446 272 D HA 0.444 5.083 4.640 -0.001 0.000 0.251 272 D C -1.137 175.325 176.300 0.271 0.000 1.137 272 D CA 0.185 54.270 54.000 0.143 0.000 0.890 272 D CB 1.253 41.991 40.800 -0.105 0.000 1.071 272 D HN 0.199 nan 8.370 nan 0.000 0.528 273 S N 1.513 117.318 115.700 0.175 0.000 2.634 273 S HA 0.322 4.791 4.470 -0.001 0.000 0.296 273 S C 0.612 175.338 174.600 0.211 0.000 1.104 273 S CA -0.498 57.783 58.200 0.135 0.000 0.920 273 S CB 1.240 64.489 63.200 0.083 0.000 1.111 273 S HN 0.385 nan 8.310 nan 0.000 0.493 274 Y N 1.500 121.993 120.300 0.322 0.000 2.373 274 Y HA -0.109 4.440 4.550 -0.001 0.000 0.293 274 Y C 2.428 178.571 175.900 0.405 0.000 1.129 274 Y CA 1.401 59.747 58.100 0.410 0.000 1.226 274 Y CB -0.122 38.560 38.460 0.369 0.000 1.000 274 Y HN 0.774 nan 8.280 nan 0.000 0.549 275 M N 0.532 120.451 119.600 0.532 0.000 2.149 275 M HA -0.052 4.428 4.480 -0.001 0.000 0.261 275 M C -1.451 174.838 176.300 -0.018 0.000 1.064 275 M CA 1.757 57.251 55.300 0.323 0.000 1.102 275 M CB -2.117 30.726 32.600 0.405 0.000 1.369 275 M HN -0.195 nan 8.290 nan 0.000 0.408 276 P HA -0.099 nan 4.420 nan 0.000 0.231 276 P C -0.215 176.542 177.300 -0.905 0.000 1.158 276 P CA 1.270 63.735 63.100 -1.058 0.000 0.763 276 P CB -0.366 30.282 31.700 -1.752 0.000 0.805 277 Y N -1.743 118.507 120.300 -0.083 0.000 2.713 277 Y HA 0.209 4.759 4.550 -0.001 0.000 0.269 277 Y C 1.504 177.413 175.900 0.016 0.000 1.106 277 Y CA -0.708 57.342 58.100 -0.084 0.000 1.174 277 Y CB -0.822 37.539 38.460 -0.166 0.000 1.186 277 Y HN -0.184 nan 8.280 nan 0.000 0.555 278 L N -2.521 118.776 121.223 0.123 0.000 2.265 278 L HA -0.111 4.229 4.340 -0.001 0.000 0.215 278 L C 1.421 178.305 176.870 0.024 0.000 1.117 278 L CA 1.533 56.428 54.840 0.093 0.000 0.782 278 L CB -0.574 41.547 42.059 0.103 0.000 0.914 278 L HN 0.138 nan 8.230 nan 0.000 0.441 279 I N 0.153 120.726 120.570 0.006 0.000 2.512 279 I HA -0.061 4.109 4.170 -0.001 0.000 0.247 279 I C 1.892 177.989 176.117 -0.032 0.000 1.094 279 I CA 0.909 62.190 61.300 -0.031 0.000 1.427 279 I CB -0.975 36.989 38.000 -0.059 0.000 1.149 279 I HN 0.217 nan 8.210 nan 0.000 0.438 280 D N 0.744 121.107 120.400 -0.061 0.000 2.218 280 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 280 D C 1.879 178.098 176.300 -0.136 0.000 0.976 280 D CA 1.112 55.034 54.000 -0.130 0.000 0.853 280 D CB -0.153 40.504 40.800 -0.239 0.000 0.939 280 D HN 0.165 nan 8.370 nan 0.000 0.481 281 F N -0.246 119.671 119.950 -0.055 0.000 2.743 281 F HA 0.241 4.768 4.527 -0.000 0.000 0.297 281 F C 1.991 177.670 175.800 -0.202 0.000 1.131 281 F CA 0.451 58.374 58.000 -0.129 0.000 1.426 281 F CB -0.119 38.786 39.000 -0.157 0.000 1.116 281 F HN 0.024 nan 8.300 nan 0.000 0.583 282 G N 0.331 109.130 108.800 -0.002 0.000 2.147 282 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.244 282 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.244 282 G C 1.160 175.926 174.900 -0.223 0.000 1.005 282 G CA 0.494 45.557 45.100 -0.062 0.000 0.713 282 G HN 0.408 nan 8.290 nan 0.000 0.515 283 L N -0.511 120.490 121.223 -0.369 0.000 2.156 283 L HA 0.252 4.592 4.340 -0.001 0.000 0.208 283 L C 1.512 178.270 176.870 -0.185 0.000 1.095 283 L CA 1.463 55.938 54.840 -0.608 0.000 0.770 283 L CB -0.091 41.659 42.059 -0.514 0.000 0.914 283 L HN 0.383 nan 8.230 nan 0.000 0.439 284 S N -1.397 114.248 115.700 -0.093 0.000 2.546 284 S HA 0.385 4.855 4.470 -0.001 0.000 0.274 284 S C 0.306 174.882 174.600 -0.041 0.000 1.121 284 S CA -0.335 57.842 58.200 -0.039 0.000 0.887 284 S CB 1.833 65.018 63.200 -0.025 0.000 1.094 284 S HN 0.145 nan 8.310 nan 0.000 0.474 285 S N 2.151 117.831 115.700 -0.033 0.000 2.650 285 S HA 0.473 4.942 4.470 -0.001 0.000 0.240 285 S C -0.158 174.414 174.600 -0.046 0.000 1.007 285 S CA -0.395 57.779 58.200 -0.042 0.000 0.984 285 S CB -0.053 63.136 63.200 -0.018 0.000 0.910 285 S HN 0.473 nan 8.310 nan 0.000 0.509 286 K N 1.870 122.246 120.400 -0.039 0.000 2.897 286 K HA 0.300 4.619 4.320 -0.001 0.000 0.243 286 K C -0.780 175.812 176.600 -0.012 0.000 1.189 286 K CA 0.152 56.446 56.287 0.012 0.000 1.032 286 K CB 1.252 33.770 32.500 0.030 0.000 1.302 286 K HN 0.140 nan 8.250 nan 0.000 0.568 287 S N 3.053 118.758 115.700 0.008 0.000 2.525 287 S HA 0.134 4.604 4.470 -0.001 0.000 0.285 287 S C -1.579 172.993 174.600 -0.046 0.000 1.283 287 S CA -0.908 57.306 58.200 0.024 0.000 1.072 287 S CB 0.577 63.839 63.200 0.104 0.000 0.867 287 S HN 0.347 nan 8.310 nan 0.000 0.492 288 P HA 0.012 nan 4.420 nan 0.000 0.230 288 P C -0.287 176.658 177.300 -0.592 0.000 1.158 288 P CA 0.993 63.675 63.100 -0.697 0.000 0.769 288 P CB -0.026 30.882 31.700 -1.320 0.000 0.807 289 Y N -4.378 115.985 120.300 0.106 0.000 2.507 289 Y HA 0.257 4.807 4.550 -0.001 0.000 0.254 289 Y C 0.767 176.815 175.900 0.247 0.000 1.171 289 Y CA -1.314 56.878 58.100 0.153 0.000 1.238 289 Y CB -0.640 37.919 38.460 0.166 0.000 1.148 289 Y HN -0.084 nan 8.280 nan 0.000 0.525 290 W N 1.845 123.206 121.300 0.101 0.000 2.308 290 W HA 0.166 4.825 4.660 -0.001 0.000 0.324 290 W C 1.762 178.325 176.519 0.073 0.000 1.387 290 W CA -0.297 57.099 57.345 0.084 0.000 1.250 290 W CB 1.279 30.758 29.460 0.032 0.000 1.257 290 W HN 0.018 nan 8.180 nan 0.000 0.554 291 S N 3.497 119.342 115.700 0.240 0.000 2.400 291 S HA -0.216 4.253 4.470 -0.001 0.000 0.234 291 S C 1.564 175.939 174.600 -0.376 0.000 1.049 291 S CA 2.127 60.305 58.200 -0.037 0.000 1.039 291 S CB -0.094 63.078 63.200 -0.047 0.000 0.856 291 S HN 0.447 nan 8.310 nan 0.000 0.465 292 V N 1.420 120.798 119.914 -0.893 0.000 2.379 292 V HA -0.012 4.107 4.120 -0.001 0.000 0.245 292 V C 2.367 178.106 176.094 -0.592 0.000 1.044 292 V CA 1.424 63.152 62.300 -0.954 0.000 1.036 292 V CB -0.408 30.375 31.823 -1.734 0.000 0.664 292 V HN 0.327 nan 8.190 nan 0.000 0.453 293 K N 0.866 120.984 120.400 -0.470 0.000 2.525 293 K HA 0.040 4.360 4.320 -0.001 0.000 0.192 293 K C 0.047 176.586 176.600 -0.102 0.000 1.029 293 K CA 0.379 56.548 56.287 -0.197 0.000 1.029 293 K CB -0.428 32.037 32.500 -0.057 0.000 0.814 293 K HN 0.531 nan 8.250 nan 0.000 0.503 294 N N 0.067 118.725 118.700 -0.069 0.000 2.723 294 N HA 0.128 4.868 4.740 -0.001 0.000 0.290 294 N C -2.351 173.228 175.510 0.114 0.000 1.882 294 N CA -1.161 51.917 53.050 0.046 0.000 0.851 294 N CB 1.412 39.969 38.487 0.117 0.000 1.234 294 N HN -0.134 nan 8.380 nan 0.000 0.491 295 P HA -0.095 nan 4.420 nan 0.000 0.215 295 P C 1.264 178.663 177.300 0.165 0.000 1.157 295 P CA 0.934 64.067 63.100 0.054 0.000 0.859 295 P CB 0.332 32.000 31.700 -0.053 0.000 0.786 296 A N -0.829 122.062 122.820 0.120 0.000 1.908 296 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 296 A C 2.166 179.938 177.584 0.314 0.000 1.181 296 A CA 1.576 53.700 52.037 0.144 0.000 0.627 296 A CB -1.881 17.155 19.000 0.060 0.000 0.818 296 A HN 0.179 nan 8.150 nan 0.000 0.445 297 F N -0.288 119.786 119.950 0.207 0.000 2.206 297 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 297 F C 2.152 178.169 175.800 0.361 0.000 1.090 297 F CA 1.980 60.167 58.000 0.311 0.000 1.323 297 F CB -0.423 38.708 39.000 0.218 0.000 1.028 297 F HN 0.481 nan 8.300 nan 0.000 0.492 298 H N -0.777 118.474 119.070 0.302 0.000 2.352 298 H HA -0.257 4.298 4.556 -0.001 0.000 0.299 298 H C 2.062 177.452 175.328 0.103 0.000 1.097 298 H CA 2.545 58.700 56.048 0.179 0.000 1.311 298 H CB -0.668 29.203 29.762 0.181 0.000 1.377 298 H HN 0.377 nan 8.280 nan 0.000 0.504 299 F N -0.762 119.230 119.950 0.071 0.000 2.060 299 F HA -0.133 4.393 4.527 -0.001 0.000 0.295 299 F C 2.232 178.026 175.800 -0.010 0.000 1.120 299 F CA 1.645 59.649 58.000 0.006 0.000 1.205 299 F CB -0.736 38.291 39.000 0.046 0.000 0.986 299 F HN 0.320 nan 8.300 nan 0.000 0.470 300 W N 1.349 122.702 121.300 0.088 0.000 2.318 300 W HA -0.121 4.538 4.660 -0.000 0.000 0.313 300 W C 2.350 178.738 176.519 -0.218 0.000 1.221 300 W CA 2.512 59.848 57.345 -0.015 0.000 1.266 300 W CB -1.032 28.452 29.460 0.040 0.000 1.150 300 W HN 0.091 nan 8.180 nan 0.000 0.496 301 G N -0.788 107.754 108.800 -0.430 0.000 2.421 301 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 301 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 301 G C 1.409 176.011 174.900 -0.496 0.000 1.143 301 G CA 0.858 45.550 45.100 -0.678 0.000 0.784 301 G HN 0.287 nan 8.290 nan 0.000 0.541 302 Q N -0.496 119.033 119.800 -0.452 0.000 2.204 302 Q HA 0.139 4.478 4.340 -0.001 0.000 0.198 302 Q C 2.507 178.281 176.000 -0.377 0.000 0.946 302 Q CA 0.283 55.852 55.803 -0.390 0.000 0.859 302 Q CB -0.389 28.084 28.738 -0.442 0.000 0.946 302 Q HN 0.449 nan 8.270 nan 0.000 0.474 303 L N 1.036 121.981 121.223 -0.463 0.000 2.017 303 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 303 L C 2.065 178.753 176.870 -0.303 0.000 1.073 303 L CA 1.903 56.512 54.840 -0.386 0.000 0.745 303 L CB -0.879 40.886 42.059 -0.489 0.000 0.894 303 L HN 0.120 nan 8.230 nan 0.000 0.432 304 T N -0.071 114.236 114.554 -0.413 0.000 2.684 304 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 304 T C 1.923 176.400 174.700 -0.371 0.000 1.036 304 T CA 1.453 63.291 62.100 -0.437 0.000 1.148 304 T CB -0.665 67.813 68.868 -0.650 0.000 0.863 304 T HN 0.537 nan 8.240 nan 0.000 0.436 305 A N 1.264 123.876 122.820 -0.347 0.000 1.883 305 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 305 A C 2.282 179.734 177.584 -0.220 0.000 1.186 305 A CA 1.562 53.437 52.037 -0.269 0.000 0.624 305 A CB -0.946 17.916 19.000 -0.229 0.000 0.822 305 A HN 0.416 nan 8.150 nan 0.000 0.444 306 L N -0.309 120.793 121.223 -0.203 0.000 2.042 306 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 306 L C 2.172 178.953 176.870 -0.149 0.000 1.076 306 L CA 1.668 56.415 54.840 -0.155 0.000 0.749 306 L CB -0.347 41.637 42.059 -0.125 0.000 0.893 306 L HN 0.406 nan 8.230 nan 0.000 0.432 307 L N -1.004 120.123 121.223 -0.160 0.000 2.456 307 L HA -0.118 4.222 4.340 -0.001 0.000 0.224 307 L C 1.265 178.050 176.870 -0.142 0.000 1.148 307 L CA 0.488 55.237 54.840 -0.152 0.000 0.825 307 L CB -0.277 41.702 42.059 -0.134 0.000 0.937 307 L HN 0.254 nan 8.230 nan 0.000 0.450 308 L N 0.089 121.209 121.223 -0.172 0.000 3.017 308 L HA 0.268 4.608 4.340 -0.001 0.000 0.255 308 L C 0.166 176.944 176.870 -0.154 0.000 1.247 308 L CA -0.346 54.395 54.840 -0.164 0.000 1.038 308 L CB 0.186 42.109 42.059 -0.227 0.000 1.380 308 L HN 0.189 nan 8.230 nan 0.000 0.548 309 R N -1.265 119.146 120.500 -0.149 0.000 3.762 309 R HA -0.132 4.207 4.340 -0.001 0.000 0.328 309 R C 0.249 176.474 176.300 -0.125 0.000 1.164 309 R CA 0.567 56.588 56.100 -0.131 0.000 0.861 309 R CB -2.592 27.637 30.300 -0.119 0.000 1.408 309 R HN 0.308 nan 8.270 nan 0.000 0.502 310 S N 0.848 116.465 115.700 -0.137 0.000 2.474 310 S HA 0.272 4.741 4.470 -0.001 0.000 0.276 310 S C 1.668 176.196 174.600 -0.120 0.000 1.227 310 S CA 0.349 58.465 58.200 -0.139 0.000 1.050 310 S CB 1.064 64.167 63.200 -0.162 0.000 0.939 310 S HN 0.359 nan 8.310 nan 0.000 0.490 311 T N 3.888 118.376 114.554 -0.110 0.000 2.904 311 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 311 T C 1.761 176.406 174.700 -0.091 0.000 1.059 311 T CA 0.432 62.478 62.100 -0.090 0.000 1.137 311 T CB -0.188 68.633 68.868 -0.077 0.000 0.879 311 T HN 0.655 nan 8.240 nan 0.000 0.467 312 R N 1.413 121.841 120.500 -0.120 0.000 2.105 312 R HA 0.062 4.401 4.340 -0.001 0.000 0.239 312 R C 2.809 179.054 176.300 -0.092 0.000 1.135 312 R CA 1.442 57.469 56.100 -0.121 0.000 0.967 312 R CB -0.602 29.572 30.300 -0.210 0.000 0.861 312 R HN 0.533 nan 8.270 nan 0.000 0.442 313 A N 0.791 123.544 122.820 -0.111 0.000 2.119 313 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 313 A C 1.906 179.443 177.584 -0.079 0.000 1.152 313 A CA 0.500 52.471 52.037 -0.111 0.000 0.708 313 A CB -0.199 18.710 19.000 -0.153 0.000 0.805 313 A HN 0.195 nan 8.150 nan 0.000 0.460 314 R N 0.229 120.691 120.500 -0.064 0.000 2.115 314 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 314 R C 0.572 176.863 176.300 -0.015 0.000 1.133 314 R CA 1.739 57.816 56.100 -0.039 0.000 0.935 314 R CB -0.255 30.022 30.300 -0.038 0.000 0.853 314 R HN 0.432 nan 8.270 nan 0.000 0.433 315 N N -0.052 118.644 118.700 -0.007 0.000 2.276 315 N HA 0.127 4.867 4.740 -0.001 0.000 0.212 315 N C -0.784 174.752 175.510 0.043 0.000 1.127 315 N CA 0.098 53.158 53.050 0.016 0.000 0.834 315 N CB 0.870 39.364 38.487 0.012 0.000 1.014 315 N HN 0.166 nan 8.380 nan 0.000 0.491 316 A N 0.985 123.827 122.820 0.037 0.000 2.488 316 A HA 0.118 4.438 4.320 -0.001 0.000 0.249 316 A C 0.791 178.469 177.584 0.158 0.000 1.083 316 A CA -0.346 51.745 52.037 0.091 0.000 0.768 316 A CB 0.289 19.285 19.000 -0.006 0.000 1.017 316 A HN 0.288 nan 8.150 nan 0.000 0.496 317 R N 2.032 122.679 120.500 0.244 0.000 2.570 317 R HA 0.045 4.384 4.340 -0.001 0.000 0.277 317 R C 0.120 176.584 176.300 0.273 0.000 1.039 317 R CA 0.150 56.373 56.100 0.205 0.000 1.065 317 R CB 0.287 30.665 30.300 0.130 0.000 0.964 317 R HN 0.837 nan 8.270 nan 0.000 0.428 318 Q N 6.588 126.512 119.800 0.208 0.000 2.349 318 Q HA 0.278 4.618 4.340 -0.001 0.000 0.254 318 Q C -2.087 174.049 176.000 0.227 0.000 0.980 318 Q CA -2.057 53.904 55.803 0.264 0.000 0.924 318 Q CB 1.246 30.121 28.738 0.228 0.000 1.209 318 Q HN 0.454 nan 8.270 nan 0.000 0.445 319 P HA 0.110 nan 4.420 nan 0.000 0.276 319 P C -1.235 176.136 177.300 0.119 0.000 1.244 319 P CA -0.224 62.942 63.100 0.109 0.000 0.801 319 P CB 1.025 32.757 31.700 0.053 0.000 1.006 320 D N -1.639 118.791 120.400 0.050 0.000 2.592 320 D HA 0.275 4.914 4.640 -0.001 0.000 0.259 320 D C -0.328 175.908 176.300 -0.107 0.000 1.144 320 D CA -0.504 53.522 54.000 0.043 0.000 1.080 320 D CB -0.166 40.701 40.800 0.112 0.000 1.225 320 D HN 0.235 nan 8.370 nan 0.000 0.619 321 D N -1.455 118.873 120.400 -0.119 0.000 2.907 321 D HA -0.132 4.508 4.640 -0.001 0.000 0.226 321 D C -0.170 175.987 176.300 -0.237 0.000 1.141 321 D CA 0.949 54.863 54.000 -0.143 0.000 0.779 321 D CB -1.462 39.282 40.800 -0.092 0.000 1.095 321 D HN 0.605 nan 8.370 nan 0.000 0.430 322 I N -3.590 116.713 120.570 -0.445 0.000 3.264 322 I HA 0.510 4.679 4.170 -0.001 0.000 0.309 322 I C 0.227 175.979 176.117 -0.607 0.000 1.099 322 I CA -1.110 59.889 61.300 -0.503 0.000 0.989 322 I CB 1.786 39.455 38.000 -0.551 0.000 1.250 322 I HN -0.254 nan 8.210 nan 0.000 0.478 323 E N 0.812 120.748 120.200 -0.440 0.000 1.998 323 E HA 0.206 4.556 4.350 -0.001 0.000 0.257 323 E C -0.336 176.069 176.600 -0.326 0.000 1.038 323 E CA -0.324 55.903 56.400 -0.289 0.000 0.869 323 E CB 0.243 29.863 29.700 -0.134 0.000 1.135 323 E HN 0.608 nan 8.360 nan 0.000 0.430 324 Y N 1.073 121.209 120.300 -0.273 0.000 2.128 324 Y HA -0.302 4.249 4.550 0.000 0.000 0.284 324 Y C 2.821 178.686 175.900 -0.059 0.000 1.154 324 Y CA 1.937 59.802 58.100 -0.392 0.000 1.149 324 Y CB -0.728 37.559 38.460 -0.287 0.000 0.976 324 Y HN 0.546 nan 8.280 nan 0.000 0.505 325 T N -3.624 111.048 114.554 0.196 0.000 2.708 325 T HA -0.238 4.112 4.350 -0.001 0.000 0.266 325 T C 2.183 177.005 174.700 0.203 0.000 1.037 325 T CA 1.620 63.843 62.100 0.205 0.000 1.146 325 T CB -1.001 67.956 68.868 0.149 0.000 0.865 325 T HN 0.269 nan 8.240 nan 0.000 0.435 326 S N 0.476 116.262 115.700 0.145 0.000 2.387 326 S HA 0.054 4.524 4.470 -0.001 0.000 0.226 326 S C 1.896 176.618 174.600 0.204 0.000 1.026 326 S CA 0.513 58.803 58.200 0.151 0.000 0.972 326 S CB -0.539 62.714 63.200 0.088 0.000 0.814 326 S HN 0.336 nan 8.310 nan 0.000 0.477 327 L N 1.385 122.732 121.223 0.206 0.000 2.156 327 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 327 L C 2.600 179.788 176.870 0.531 0.000 1.095 327 L CA 1.592 56.647 54.840 0.358 0.000 0.770 327 L CB -1.335 40.913 42.059 0.314 0.000 0.914 327 L HN 0.274 nan 8.230 nan 0.000 0.439 328 T N -1.348 113.512 114.554 0.511 0.000 2.701 328 T HA -0.166 4.183 4.350 -0.001 0.000 0.263 328 T C 1.833 176.797 174.700 0.439 0.000 1.040 328 T CA 1.928 64.356 62.100 0.547 0.000 1.147 328 T CB -0.358 68.833 68.868 0.538 0.000 0.865 328 T HN 0.346 nan 8.240 nan 0.000 0.426 329 T N 2.376 117.147 114.554 0.361 0.000 2.635 329 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 329 T C 2.388 177.227 174.700 0.232 0.000 1.040 329 T CA 1.368 63.642 62.100 0.291 0.000 1.156 329 T CB -0.735 68.304 68.868 0.285 0.000 0.863 329 T HN 0.433 nan 8.240 nan 0.000 0.430 330 A N 1.491 124.488 122.820 0.294 0.000 1.908 330 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 330 A C 2.668 180.520 177.584 0.446 0.000 1.181 330 A CA 2.015 54.272 52.037 0.367 0.000 0.627 330 A CB -1.454 17.797 19.000 0.417 0.000 0.818 330 A HN 0.539 nan 8.150 nan 0.000 0.445 331 G N -0.483 108.556 108.800 0.398 0.000 2.402 331 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.216 331 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.216 331 G C 1.484 176.406 174.900 0.037 0.000 1.162 331 G CA 1.197 46.367 45.100 0.116 0.000 0.777 331 G HN 0.526 nan 8.290 nan 0.000 0.539 332 L N 0.126 121.414 121.223 0.107 0.000 2.072 332 L HA 0.202 4.541 4.340 -0.001 0.000 0.205 332 L C 2.487 179.339 176.870 -0.029 0.000 1.079 332 L CA 1.370 56.217 54.840 0.011 0.000 0.752 332 L CB -0.583 41.506 42.059 0.050 0.000 0.906 332 L HN 0.168 nan 8.230 nan 0.000 0.436 333 L N -1.370 119.850 121.223 -0.004 0.000 2.042 333 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 333 L C 2.396 179.189 176.870 -0.128 0.000 1.076 333 L CA 1.902 56.712 54.840 -0.050 0.000 0.749 333 L CB -0.891 41.107 42.059 -0.102 0.000 0.893 333 L HN 0.460 nan 8.230 nan 0.000 0.432 334 Y N 0.140 120.257 120.300 -0.305 0.000 2.184 334 Y HA -0.030 4.520 4.550 -0.001 0.000 0.290 334 Y C 2.405 177.886 175.900 -0.699 0.000 1.129 334 Y CA 1.164 58.839 58.100 -0.709 0.000 1.144 334 Y CB -0.930 37.251 38.460 -0.465 0.000 0.995 334 Y HN 0.233 nan 8.280 nan 0.000 0.513 335 A N -0.700 121.823 122.820 -0.494 0.000 1.933 335 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 335 A C 2.193 179.480 177.584 -0.495 0.000 1.175 335 A CA 1.641 53.377 52.037 -0.501 0.000 0.628 335 A CB -1.574 17.257 19.000 -0.281 0.000 0.814 335 A HN 0.660 nan 8.150 nan 0.000 0.444 336 Y N 0.551 120.488 120.300 -0.606 0.000 2.242 336 Y HA -0.033 4.517 4.550 -0.001 0.000 0.291 336 Y C 2.526 177.939 175.900 -0.812 0.000 1.137 336 Y CA 1.023 58.643 58.100 -0.801 0.000 1.181 336 Y CB -0.344 37.823 38.460 -0.488 0.000 0.989 336 Y HN 0.301 nan 8.280 nan 0.000 0.527 337 A N -0.564 121.692 122.820 -0.939 0.000 1.969 337 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 337 A C 2.250 179.356 177.584 -0.797 0.000 1.169 337 A CA 1.808 53.035 52.037 -1.350 0.000 0.635 337 A CB -1.260 16.641 19.000 -1.831 0.000 0.810 337 A HN 0.535 nan 8.150 nan 0.000 0.445 338 V N -2.130 117.354 119.914 -0.717 0.000 3.174 338 V HA 0.238 4.358 4.120 -0.001 0.000 0.254 338 V C 1.979 177.833 176.094 -0.399 0.000 1.120 338 V CA 1.652 63.650 62.300 -0.503 0.000 1.114 338 V CB -0.495 31.001 31.823 -0.545 0.000 0.756 338 V HN 0.335 nan 8.190 nan 0.000 0.467 339 G N 0.478 108.987 108.800 -0.486 0.000 2.394 339 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.215 339 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.215 339 G C 1.599 176.283 174.900 -0.360 0.000 1.165 339 G CA 1.074 45.969 45.100 -0.342 0.000 0.784 339 G HN 0.559 nan 8.290 nan 0.000 0.535 340 S N 0.161 115.502 115.700 -0.598 0.000 2.527 340 S HA 0.166 4.635 4.470 -0.001 0.000 0.222 340 S C 0.791 175.246 174.600 -0.241 0.000 0.985 340 S CA 0.075 58.001 58.200 -0.456 0.000 0.921 340 S CB 0.274 63.031 63.200 -0.738 0.000 0.772 340 S HN 0.149 nan 8.310 nan 0.000 0.529 341 S N 1.305 116.876 115.700 -0.214 0.000 2.406 341 S HA 0.530 5.000 4.470 -0.001 0.000 0.224 341 S C 0.935 175.476 174.600 -0.099 0.000 1.426 341 S CA -0.556 57.587 58.200 -0.096 0.000 1.179 341 S CB 1.280 64.482 63.200 0.003 0.000 1.042 341 S HN 0.380 nan 8.310 nan 0.000 0.479 342 A N 1.979 124.751 122.820 -0.081 0.000 1.930 342 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 342 A C 0.782 178.340 177.584 -0.044 0.000 1.175 342 A CA 0.799 52.795 52.037 -0.067 0.000 0.627 342 A CB -0.293 18.676 19.000 -0.052 0.000 0.815 342 A HN 0.729 nan 8.150 nan 0.000 0.443 343 D N -0.832 119.553 120.400 -0.025 0.000 2.699 343 D HA -0.132 4.508 4.640 -0.001 0.000 0.239 343 D C -0.541 175.754 176.300 -0.008 0.000 1.136 343 D CA 0.680 54.676 54.000 -0.007 0.000 0.668 343 D CB -1.589 39.213 40.800 0.003 0.000 1.060 343 D HN 0.489 nan 8.370 nan 0.000 0.429 344 L N -0.213 121.004 121.223 -0.010 0.000 2.456 344 L HA 0.412 4.751 4.340 -0.001 0.000 0.272 344 L C 0.983 177.854 176.870 0.000 0.000 1.189 344 L CA 0.331 55.168 54.840 -0.006 0.000 0.846 344 L CB 0.715 42.770 42.059 -0.007 0.000 1.111 344 L HN 0.230 nan 8.230 nan 0.000 0.475 345 A N 3.082 125.902 122.820 0.000 0.000 2.549 345 A HA 0.411 4.730 4.320 -0.001 0.000 0.297 345 A C -0.861 176.721 177.584 -0.003 0.000 1.061 345 A CA -0.619 51.419 52.037 0.001 0.000 0.690 345 A CB 1.617 20.617 19.000 0.001 0.000 1.287 345 A HN 0.685 nan 8.150 nan 0.000 0.402 346 Q N 0.029 119.826 119.800 -0.006 0.000 2.364 346 Q HA 0.204 4.544 4.340 -0.001 0.000 0.267 346 Q C 0.148 176.123 176.000 -0.041 0.000 0.999 346 Q CA 0.378 56.177 55.803 -0.008 0.000 0.886 346 Q CB 0.913 29.641 28.738 -0.017 0.000 1.243 346 Q HN 0.763 nan 8.270 nan 0.000 0.415 347 Q N 1.846 121.618 119.800 -0.048 0.000 2.580 347 Q HA 0.262 4.601 4.340 -0.001 0.000 0.239 347 Q C -0.919 174.815 176.000 -0.444 0.000 0.873 347 Q CA 0.650 56.308 55.803 -0.242 0.000 0.951 347 Q CB 0.775 29.375 28.738 -0.231 0.000 1.172 347 Q HN 0.562 nan 8.270 nan 0.000 0.616 348 F N -0.081 119.862 119.950 -0.012 0.000 2.522 348 F HA 0.564 5.090 4.527 -0.001 0.000 0.324 348 F C -0.133 175.655 175.800 -0.020 0.000 1.077 348 F CA -1.190 56.802 58.000 -0.014 0.000 0.944 348 F CB 1.579 40.571 39.000 -0.013 0.000 1.175 348 F HN 0.107 nan 8.300 nan 0.000 0.468 349 C N -0.186 119.207 119.300 0.155 0.000 2.994 349 C HA 0.909 5.369 4.460 -0.001 0.000 0.304 349 C C -0.883 174.141 174.990 0.057 0.000 1.273 349 C CA -0.991 58.068 59.018 0.068 0.000 1.537 349 C CB 1.258 29.004 27.740 0.010 0.000 2.001 349 C HN 0.619 nan 8.230 nan 0.000 0.471 350 V N 2.656 122.586 119.914 0.026 0.000 2.313 350 V HA 0.628 4.748 4.120 -0.001 0.000 0.262 350 V C 1.199 177.293 176.094 0.000 0.000 1.011 350 V CA 0.658 62.967 62.300 0.015 0.000 0.858 350 V CB 0.061 31.890 31.823 0.010 0.000 1.104 350 V HN 1.984 nan 8.190 nan 0.000 0.456 351 G N 2.741 111.540 108.800 -0.002 0.000 2.187 351 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.261 351 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.261 351 G C -0.082 174.802 174.900 -0.027 0.000 1.000 351 G CA 0.841 45.935 45.100 -0.011 0.000 0.718 351 G HN 0.860 nan 8.290 nan 0.000 0.519 352 D N -0.211 120.164 120.400 -0.042 0.000 2.478 352 D HA 0.378 5.017 4.640 -0.001 0.000 0.240 352 D C -0.619 175.619 176.300 -0.104 0.000 1.364 352 D CA -0.768 53.192 54.000 -0.066 0.000 0.987 352 D CB 0.276 41.050 40.800 -0.044 0.000 1.328 352 D HN 0.056 nan 8.370 nan 0.000 0.584 353 N N 2.818 121.406 118.700 -0.187 0.000 2.362 353 N HA 0.262 5.002 4.740 -0.001 0.000 0.298 353 N C -0.712 174.559 175.510 -0.398 0.000 1.048 353 N CA -0.689 52.186 53.050 -0.291 0.000 0.858 353 N CB 2.188 40.438 38.487 -0.395 0.000 1.218 353 N HN 0.291 nan 8.380 nan 0.000 0.488 354 K N 2.559 122.788 120.400 -0.285 0.000 2.253 354 K HA 0.229 4.548 4.320 -0.001 0.000 0.277 354 K C -1.149 175.348 176.600 -0.172 0.000 1.053 354 K CA -0.305 55.857 56.287 -0.207 0.000 0.892 354 K CB 0.168 32.618 32.500 -0.083 0.000 1.102 354 K HN 0.539 nan 8.250 nan 0.000 0.469 355 Y N 2.459 122.758 120.300 -0.002 0.000 2.350 355 Y HA 0.003 4.553 4.550 -0.001 0.000 0.340 355 Y C 1.946 177.844 175.900 -0.002 0.000 1.006 355 Y CA -0.625 57.473 58.100 -0.003 0.000 1.166 355 Y CB 1.452 39.911 38.460 -0.002 0.000 1.168 355 Y HN 0.661 nan 8.280 nan 0.000 0.502 356 T N -0.435 114.218 114.554 0.164 0.000 2.812 356 T HA -0.012 4.338 4.350 -0.001 0.000 0.264 356 T C -1.505 173.235 174.700 0.067 0.000 1.042 356 T CA 0.101 62.253 62.100 0.086 0.000 1.140 356 T CB -1.118 67.786 68.868 0.058 0.000 0.870 356 T HN 0.305 nan 8.240 nan 0.000 0.445 357 P HA 0.312 nan 4.420 nan 0.000 0.244 357 P C -0.646 176.666 177.300 0.021 0.000 1.769 357 P CA -0.189 62.926 63.100 0.025 0.000 1.102 357 P CB 0.357 32.059 31.700 0.003 0.000 1.937 358 D N 0.550 120.967 120.400 0.029 0.000 2.355 358 D HA -0.009 4.630 4.640 -0.001 0.000 0.233 358 D C 0.061 176.369 176.300 0.012 0.000 0.997 358 D CA 0.966 54.981 54.000 0.024 0.000 0.920 358 D CB -0.369 40.450 40.800 0.033 0.000 1.063 358 D HN 0.266 nan 8.370 nan 0.000 0.465 359 D N -0.723 119.684 120.400 0.011 0.000 2.970 359 D HA 0.247 4.887 4.640 -0.001 0.000 0.230 359 D C -1.236 175.067 176.300 0.003 0.000 1.276 359 D CA -0.641 53.362 54.000 0.006 0.000 0.910 359 D CB 1.683 42.487 40.800 0.006 0.000 1.590 359 D HN -0.085 nan 8.370 nan 0.000 0.551 360 S N 1.481 117.181 115.700 -0.000 0.000 2.466 360 S HA 0.514 4.984 4.470 -0.001 0.000 0.313 360 S C -0.325 174.269 174.600 -0.010 0.000 1.078 360 S CA -0.340 57.857 58.200 -0.005 0.000 1.115 360 S CB 0.724 63.922 63.200 -0.005 0.000 1.006 360 S HN 0.588 nan 8.310 nan 0.000 0.487 361 T N 2.083 116.630 114.554 -0.012 0.000 2.932 361 T HA 0.625 4.974 4.350 -0.001 0.000 0.318 361 T C 0.468 175.157 174.700 -0.019 0.000 1.265 361 T CA -0.382 61.710 62.100 -0.013 0.000 1.036 361 T CB 1.163 70.029 68.868 -0.003 0.000 1.209 361 T HN 0.557 nan 8.240 nan 0.000 0.484 362 G N 1.323 110.108 108.800 -0.025 0.000 2.570 362 G HA2 0.453 4.412 3.960 -0.001 0.000 0.276 362 G HA3 0.453 4.412 3.960 -0.001 0.000 0.276 362 G C 1.209 176.105 174.900 -0.006 0.000 1.346 362 G CA 0.087 45.169 45.100 -0.030 0.000 1.034 362 G HN 1.026 nan 8.290 nan 0.000 0.512 363 G N -0.789 108.011 108.800 0.000 0.000 2.556 363 G HA2 0.057 4.017 3.960 -0.001 0.000 0.215 363 G HA3 0.057 4.017 3.960 -0.001 0.000 0.215 363 G C 0.668 175.583 174.900 0.026 0.000 1.258 363 G CA 0.622 45.731 45.100 0.015 0.000 0.811 363 G HN 0.505 nan 8.290 nan 0.000 0.557 364 L N 0.447 121.695 121.223 0.041 0.000 2.397 364 L HA 0.372 4.711 4.340 -0.001 0.000 0.271 364 L C 2.088 178.985 176.870 0.045 0.000 1.148 364 L CA 0.656 55.524 54.840 0.047 0.000 0.825 364 L CB 1.390 43.487 42.059 0.064 0.000 1.117 364 L HN 0.196 nan 8.230 nan 0.000 0.456 365 T N 1.503 116.079 114.554 0.036 0.000 2.778 365 T HA -0.081 4.269 4.350 -0.001 0.000 0.269 365 T C 0.620 175.344 174.700 0.040 0.000 1.050 365 T CA 1.902 64.021 62.100 0.031 0.000 1.137 365 T CB -0.240 68.642 68.868 0.024 0.000 0.860 365 T HN 0.779 nan 8.240 nan 0.000 0.468 366 T N 0.660 115.246 114.554 0.052 0.000 2.906 366 T HA 0.438 4.787 4.350 -0.001 0.000 0.295 366 T C 0.135 174.898 174.700 0.105 0.000 1.061 366 T CA -0.592 61.546 62.100 0.064 0.000 1.000 366 T CB 1.436 70.326 68.868 0.037 0.000 1.103 366 T HN 0.317 nan 8.240 nan 0.000 0.486 367 N N -0.589 118.201 118.700 0.149 0.000 2.778 367 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 367 N C 0.048 175.841 175.510 0.472 0.000 1.069 367 N CA 0.381 53.584 53.050 0.254 0.000 0.831 367 N CB -0.570 37.983 38.487 0.111 0.000 1.142 367 N HN 0.844 nan 8.380 nan 0.000 0.573 368 A N 1.152 124.145 122.820 0.288 0.000 2.347 368 A HA 0.459 4.778 4.320 -0.001 0.000 0.287 368 A C -1.949 175.617 177.584 -0.030 0.000 1.199 368 A CA -0.871 51.261 52.037 0.158 0.000 0.851 368 A CB 0.320 19.356 19.000 0.060 0.000 1.118 368 A HN -0.039 nan 8.150 nan 0.000 0.525 369 P HA 0.173 nan 4.420 nan 0.000 0.266 369 P C -2.413 174.320 177.300 -0.944 0.000 1.193 369 P CA -0.562 61.804 63.100 -1.224 0.000 0.770 369 P CB -0.246 30.921 31.700 -0.888 0.000 0.836 370 P HA -0.013 nan 4.420 nan 0.000 0.268 370 P C 0.782 177.828 177.300 -0.423 0.000 1.208 370 P CA 0.207 62.810 63.100 -0.828 0.000 0.777 370 P CB 0.381 31.375 31.700 -1.177 0.000 0.875 371 Q N 0.881 120.576 119.800 -0.176 0.000 2.163 371 Q HA 0.053 4.393 4.340 -0.001 0.000 0.198 371 Q C 1.409 177.455 176.000 0.077 0.000 0.954 371 Q CA 1.177 56.956 55.803 -0.040 0.000 0.851 371 Q CB -0.636 28.083 28.738 -0.032 0.000 0.928 371 Q HN 0.633 nan 8.270 nan 0.000 0.459 372 G N 0.278 109.154 108.800 0.126 0.000 2.582 372 G HA2 0.256 4.216 3.960 -0.001 0.000 0.232 372 G HA3 0.256 4.216 3.960 -0.001 0.000 0.232 372 G C 0.203 175.361 174.900 0.429 0.000 1.458 372 G CA -0.445 44.784 45.100 0.215 0.000 1.062 372 G HN 0.151 nan 8.290 nan 0.000 0.566 373 R N -0.582 120.167 120.500 0.416 0.000 2.642 373 R HA 0.191 4.530 4.340 -0.001 0.000 0.435 373 R C -0.943 175.777 176.300 0.700 0.000 1.046 373 R CA -0.344 56.068 56.100 0.520 0.000 1.103 373 R CB 0.627 31.102 30.300 0.291 0.000 1.425 373 R HN 0.458 nan 8.270 nan 0.000 0.586 374 D N 0.230 120.964 120.400 0.556 0.000 2.348 374 D HA 0.024 4.664 4.640 -0.001 0.000 0.253 374 D C 1.385 177.831 176.300 0.243 0.000 1.161 374 D CA -0.078 54.111 54.000 0.315 0.000 0.876 374 D CB 1.527 42.437 40.800 0.182 0.000 1.160 374 D HN -0.173 nan 8.370 nan 0.000 0.459 375 V N 3.583 123.307 119.914 -0.317 0.000 2.427 375 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 375 V C 2.324 178.282 176.094 -0.226 0.000 1.051 375 V CA 1.057 62.869 62.300 -0.813 0.000 1.048 375 V CB -0.590 30.551 31.823 -1.136 0.000 0.666 375 V HN 0.546 nan 8.190 nan 0.000 0.456 376 V N 0.035 119.885 119.914 -0.106 0.000 2.427 376 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 376 V C 2.486 178.618 176.094 0.064 0.000 1.051 376 V CA 1.943 64.234 62.300 -0.014 0.000 1.048 376 V CB -0.654 31.159 31.823 -0.018 0.000 0.666 376 V HN 0.577 nan 8.190 nan 0.000 0.456 377 E N -1.001 119.247 120.200 0.080 0.000 2.051 377 E HA -0.249 4.101 4.350 -0.001 0.000 0.192 377 E C 2.063 178.728 176.600 0.107 0.000 0.991 377 E CA 1.820 58.253 56.400 0.054 0.000 0.799 377 E CB -0.204 29.485 29.700 -0.018 0.000 0.748 377 E HN 0.719 nan 8.360 nan 0.000 0.449 378 W N 0.746 122.151 121.300 0.176 0.000 2.418 378 W HA -0.039 4.620 4.660 -0.001 0.000 0.292 378 W C 2.046 178.808 176.519 0.406 0.000 1.213 378 W CA 0.405 57.950 57.345 0.333 0.000 1.283 378 W CB -0.272 29.444 29.460 0.426 0.000 1.119 378 W HN 0.050 nan 8.180 nan 0.000 0.542 379 L N -0.386 121.089 121.223 0.420 0.000 2.093 379 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 379 L C 2.628 179.683 176.870 0.308 0.000 1.085 379 L CA 1.527 56.574 54.840 0.345 0.000 0.755 379 L CB -1.190 40.970 42.059 0.168 0.000 0.904 379 L HN 0.111 nan 8.230 nan 0.000 0.435 380 G N -1.214 107.727 108.800 0.234 0.000 2.403 380 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.216 380 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.216 380 G C 1.279 176.296 174.900 0.195 0.000 1.154 380 G CA 0.337 45.536 45.100 0.165 0.000 0.784 380 G HN 0.500 nan 8.290 nan 0.000 0.538 381 W N 0.565 121.920 121.300 0.092 0.000 2.381 381 W HA 0.071 4.730 4.660 -0.001 0.000 0.301 381 W C 1.947 178.584 176.519 0.196 0.000 1.205 381 W CA 0.962 58.355 57.345 0.080 0.000 1.285 381 W CB -0.335 29.107 29.460 -0.030 0.000 1.133 381 W HN 0.085 nan 8.180 nan 0.000 0.521 382 F N 1.696 121.760 119.950 0.189 0.000 2.293 382 F HA -0.107 4.419 4.527 -0.001 0.000 0.300 382 F C 2.333 178.060 175.800 -0.121 0.000 1.086 382 F CA 2.165 60.154 58.000 -0.018 0.000 1.375 382 F CB -0.730 38.455 39.000 0.308 0.000 1.045 382 F HN 0.035 nan 8.300 nan 0.000 0.516 383 E N -0.197 119.962 120.200 -0.068 0.000 2.150 383 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 383 E C 1.502 177.961 176.600 -0.236 0.000 0.985 383 E CA 1.263 57.569 56.400 -0.156 0.000 0.814 383 E CB -0.115 29.564 29.700 -0.034 0.000 0.752 383 E HN 0.325 nan 8.360 nan 0.000 0.466 384 D N 0.341 120.582 120.400 -0.266 0.000 2.309 384 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 384 D C 0.453 176.551 176.300 -0.336 0.000 0.968 384 D CA 0.846 54.680 54.000 -0.277 0.000 0.882 384 D CB 0.077 40.707 40.800 -0.282 0.000 0.918 384 D HN 0.168 nan 8.370 nan 0.000 0.503 385 Q N 0.416 119.940 119.800 -0.461 0.000 2.404 385 Q HA 0.191 4.531 4.340 -0.001 0.000 0.368 385 Q C -0.450 175.320 176.000 -0.384 0.000 0.939 385 Q CA -0.306 55.251 55.803 -0.410 0.000 1.099 385 Q CB 0.144 28.594 28.738 -0.480 0.000 1.284 385 Q HN -0.050 nan 8.270 nan 0.000 0.421 386 N N 1.247 119.762 118.700 -0.309 0.000 2.681 386 N HA -0.279 4.460 4.740 -0.001 0.000 0.250 386 N C -0.759 174.550 175.510 -0.335 0.000 1.133 386 N CA 1.214 54.114 53.050 -0.251 0.000 0.732 386 N CB -0.834 37.555 38.487 -0.164 0.000 1.107 386 N HN 0.508 nan 8.380 nan 0.000 0.559 387 R N -2.573 117.563 120.500 -0.607 0.000 3.627 387 R HA -0.215 4.125 4.340 -0.001 0.000 0.281 387 R C -0.700 175.179 176.300 -0.702 0.000 1.140 387 R CA 1.075 56.588 56.100 -0.978 0.000 0.761 387 R CB -1.004 29.067 30.300 -0.382 0.000 1.181 387 R HN 0.209 nan 8.270 nan 0.000 0.472 388 K N 0.551 120.635 120.400 -0.526 0.000 2.292 388 K HA 0.361 4.681 4.320 -0.001 0.000 0.257 388 K C -2.446 174.195 176.600 0.069 0.000 0.940 388 K CA -2.486 53.737 56.287 -0.108 0.000 0.811 388 K CB 1.588 34.043 32.500 -0.075 0.000 1.120 388 K HN -0.213 nan 8.250 nan 0.000 0.428 389 P HA -0.050 nan 4.420 nan 0.000 0.261 389 P C -0.049 177.344 177.300 0.155 0.000 1.183 389 P CA 0.214 63.497 63.100 0.304 0.000 0.761 389 P CB 0.171 32.024 31.700 0.254 0.000 0.785 390 T N 1.632 116.268 114.554 0.137 0.000 2.898 390 T HA 0.175 4.524 4.350 -0.001 0.000 0.301 390 T C -1.731 173.016 174.700 0.078 0.000 1.049 390 T CA -1.602 60.554 62.100 0.094 0.000 1.095 390 T CB 0.265 69.225 68.868 0.153 0.000 0.976 390 T HN 0.165 nan 8.240 nan 0.000 0.539 391 P HA -0.064 nan 4.420 nan 0.000 0.223 391 P C 1.043 178.399 177.300 0.093 0.000 1.144 391 P CA 0.720 63.867 63.100 0.079 0.000 0.783 391 P CB 0.088 31.830 31.700 0.070 0.000 0.771 392 D N -1.361 119.106 120.400 0.112 0.000 2.162 392 D HA -0.017 4.623 4.640 -0.001 0.000 0.205 392 D C 1.776 178.157 176.300 0.136 0.000 0.964 392 D CA 0.879 54.974 54.000 0.159 0.000 0.847 392 D CB -0.128 40.812 40.800 0.234 0.000 0.988 392 D HN 0.098 nan 8.370 nan 0.000 0.480 393 M N -0.207 119.345 119.600 -0.079 0.000 2.159 393 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 393 M C 2.140 178.429 176.300 -0.018 0.000 1.063 393 M CA 1.076 56.195 55.300 -0.301 0.000 1.110 393 M CB -0.055 32.282 32.600 -0.437 0.000 1.374 393 M HN 0.028 nan 8.290 nan 0.000 0.411 394 M N -0.328 119.294 119.600 0.036 0.000 2.229 394 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 394 M C 2.015 178.357 176.300 0.070 0.000 1.063 394 M CA 1.443 56.787 55.300 0.074 0.000 1.114 394 M CB -1.115 31.551 32.600 0.110 0.000 1.387 394 M HN 0.228 nan 8.290 nan 0.000 0.420 395 Q N -1.270 118.585 119.800 0.092 0.000 2.172 395 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 395 Q C 1.975 178.020 176.000 0.076 0.000 0.964 395 Q CA 1.198 57.050 55.803 0.082 0.000 0.855 395 Q CB -0.667 28.129 28.738 0.096 0.000 0.918 395 Q HN 0.611 nan 8.270 nan 0.000 0.444 396 Y N 1.002 121.316 120.300 0.022 0.000 2.181 396 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 396 Y C 2.127 177.969 175.900 -0.098 0.000 1.146 396 Y CA 1.653 59.760 58.100 0.012 0.000 1.164 396 Y CB -0.095 38.459 38.460 0.156 0.000 0.982 396 Y HN 0.096 nan 8.280 nan 0.000 0.515 397 A N -0.052 122.704 122.820 -0.107 0.000 1.930 397 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 397 A C 2.124 179.566 177.584 -0.236 0.000 1.176 397 A CA 1.490 53.294 52.037 -0.389 0.000 0.632 397 A CB -0.617 17.778 19.000 -1.008 0.000 0.819 397 A HN 0.458 nan 8.150 nan 0.000 0.445 398 K N 0.255 120.599 120.400 -0.093 0.000 2.020 398 K HA -0.162 4.158 4.320 -0.001 0.000 0.212 398 K C 2.105 178.664 176.600 -0.069 0.000 1.050 398 K CA 1.970 58.248 56.287 -0.014 0.000 0.929 398 K CB -0.297 32.214 32.500 0.017 0.000 0.714 398 K HN 0.401 nan 8.250 nan 0.000 0.443 399 R N -0.384 120.043 120.500 -0.121 0.000 2.120 399 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 399 R C 2.300 178.485 176.300 -0.192 0.000 1.123 399 R CA 1.118 57.129 56.100 -0.147 0.000 0.975 399 R CB -0.344 29.854 30.300 -0.170 0.000 0.866 399 R HN 0.347 nan 8.270 nan 0.000 0.446 400 A N 0.538 123.195 122.820 -0.271 0.000 2.014 400 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 400 A C 2.072 179.566 177.584 -0.149 0.000 1.163 400 A CA 1.460 53.336 52.037 -0.267 0.000 0.652 400 A CB -0.046 18.737 19.000 -0.362 0.000 0.808 400 A HN 0.265 nan 8.150 nan 0.000 0.449 401 V N -3.156 116.702 119.914 -0.093 0.000 3.635 401 V HA 0.082 4.202 4.120 -0.001 0.000 0.266 401 V C 2.017 178.095 176.094 -0.028 0.000 1.316 401 V CA 0.895 63.175 62.300 -0.033 0.000 1.060 401 V CB -0.703 31.145 31.823 0.041 0.000 0.820 401 V HN 0.564 nan 8.190 nan 0.000 0.447 402 M N 0.444 120.022 119.600 -0.037 0.000 2.296 402 M HA 0.063 4.542 4.480 -0.001 0.000 0.265 402 M C 1.778 178.059 176.300 -0.032 0.000 1.064 402 M CA 2.121 57.404 55.300 -0.027 0.000 1.109 402 M CB -0.654 31.930 32.600 -0.027 0.000 1.396 402 M HN 0.194 nan 8.290 nan 0.000 0.430 403 S N 1.411 117.085 115.700 -0.043 0.000 2.575 403 S HA 0.263 4.733 4.470 -0.001 0.000 0.215 403 S C 0.396 174.974 174.600 -0.038 0.000 0.966 403 S CA -0.363 57.812 58.200 -0.041 0.000 0.911 403 S CB -0.360 62.810 63.200 -0.050 0.000 0.780 403 S HN 0.499 nan 8.310 nan 0.000 0.514 404 L N 2.333 123.535 121.223 -0.036 0.000 2.260 404 L HA 0.551 4.890 4.340 -0.001 0.000 0.289 404 L C -0.045 176.811 176.870 -0.024 0.000 1.057 404 L CA -0.631 54.190 54.840 -0.032 0.000 0.811 404 L CB -0.010 42.028 42.059 -0.035 0.000 1.184 404 L HN 0.050 nan 8.230 nan 0.000 0.429 405 Q N 1.853 121.639 119.800 -0.023 0.000 2.195 405 Q HA 0.704 5.043 4.340 -0.001 0.000 0.250 405 Q C 0.387 176.377 176.000 -0.016 0.000 0.988 405 Q CA -0.690 55.102 55.803 -0.018 0.000 0.911 405 Q CB 1.284 30.011 28.738 -0.018 0.000 1.258 405 Q HN 1.074 nan 8.270 nan 0.000 0.475 406 G N 1.156 109.948 108.800 -0.013 0.000 2.374 406 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.289 406 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.289 406 G C -0.627 174.268 174.900 -0.009 0.000 1.004 406 G CA 0.070 45.163 45.100 -0.011 0.000 1.292 406 G HN 0.437 nan 8.290 nan 0.000 0.502 407 L N 0.327 121.546 121.223 -0.006 0.000 2.307 407 L HA 0.560 4.899 4.340 -0.001 0.000 0.282 407 L C 1.221 178.094 176.870 0.005 0.000 1.051 407 L CA -0.980 53.860 54.840 -0.000 0.000 0.804 407 L CB 1.209 43.269 42.059 0.002 0.000 1.197 407 L HN 0.328 nan 8.230 nan 0.000 0.431 408 R N 1.480 121.985 120.500 0.010 0.000 2.560 408 R HA 0.246 4.586 4.340 -0.001 0.000 0.270 408 R C -0.231 176.084 176.300 0.024 0.000 1.074 408 R CA -0.536 55.573 56.100 0.015 0.000 1.140 408 R CB 0.750 31.059 30.300 0.016 0.000 1.073 408 R HN 0.525 nan 8.270 nan 0.000 0.527 409 E N 1.429 121.644 120.200 0.025 0.000 2.392 409 E HA -0.030 4.320 4.350 -0.001 0.000 0.256 409 E C -0.160 176.468 176.600 0.047 0.000 1.145 409 E CA -0.288 56.131 56.400 0.032 0.000 0.929 409 E CB 0.542 30.258 29.700 0.025 0.000 0.998 409 E HN 0.257 nan 8.360 nan 0.000 0.442 410 K N 0.437 120.871 120.400 0.057 0.000 3.148 410 K HA -0.177 4.143 4.320 -0.001 0.000 0.267 410 K C -1.046 175.611 176.600 0.096 0.000 0.996 410 K CA 1.109 57.442 56.287 0.077 0.000 0.737 410 K CB -1.904 30.637 32.500 0.067 0.000 1.308 410 K HN 0.641 nan 8.250 nan 0.000 0.470 411 T N -3.153 111.460 114.554 0.098 0.000 2.916 411 T HA 0.572 4.921 4.350 -0.001 0.000 0.292 411 T C 1.466 176.236 174.700 0.117 0.000 1.064 411 T CA -0.828 61.332 62.100 0.099 0.000 1.011 411 T CB 1.170 70.077 68.868 0.065 0.000 1.152 411 T HN -0.096 nan 8.240 nan 0.000 0.510 412 I N 0.903 121.517 120.570 0.074 0.000 2.361 412 I HA -0.011 4.159 4.170 -0.001 0.000 0.251 412 I C 2.688 178.842 176.117 0.063 0.000 1.133 412 I CA 1.748 63.062 61.300 0.025 0.000 1.413 412 I CB -1.973 35.951 38.000 -0.127 0.000 1.073 412 I HN 0.970 nan 8.210 nan 0.000 0.424 413 G N 0.886 109.708 108.800 0.036 0.000 2.421 413 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 413 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 413 G C 1.840 176.767 174.900 0.046 0.000 1.171 413 G CA 0.640 45.757 45.100 0.028 0.000 0.775 413 G HN 0.330 nan 8.290 nan 0.000 0.543 414 K N -0.709 119.726 120.400 0.059 0.000 2.057 414 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 414 K C 2.168 178.797 176.600 0.049 0.000 1.050 414 K CA 1.020 57.334 56.287 0.045 0.000 0.935 414 K CB -0.312 32.215 32.500 0.046 0.000 0.715 414 K HN 0.392 nan 8.250 nan 0.000 0.439 415 Y N 0.820 121.115 120.300 -0.009 0.000 2.181 415 Y HA -0.216 4.334 4.550 0.001 0.000 0.288 415 Y C 1.973 177.847 175.900 -0.043 0.000 1.146 415 Y CA 1.766 59.854 58.100 -0.020 0.000 1.164 415 Y CB -0.301 38.191 38.460 0.052 0.000 0.982 415 Y HN 0.131 nan 8.280 nan 0.000 0.515 416 A N 0.183 123.066 122.820 0.104 0.000 1.930 416 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 416 A C 2.278 179.882 177.584 0.033 0.000 1.175 416 A CA 1.844 53.939 52.037 0.097 0.000 0.627 416 A CB -0.652 18.466 19.000 0.196 0.000 0.815 416 A HN 0.519 nan 8.150 nan 0.000 0.443 417 K N -0.412 119.986 120.400 -0.004 0.000 2.076 417 K HA 0.018 4.338 4.320 -0.001 0.000 0.204 417 K C 1.247 177.799 176.600 -0.079 0.000 1.051 417 K CA 1.185 57.466 56.287 -0.010 0.000 0.949 417 K CB -0.057 32.438 32.500 -0.008 0.000 0.726 417 K HN 0.362 nan 8.250 nan 0.000 0.443 418 S N 1.111 116.725 115.700 -0.144 0.000 2.851 418 S HA 0.029 4.499 4.470 -0.001 0.000 0.227 418 S C 0.697 175.102 174.600 -0.324 0.000 0.958 418 S CA 0.186 58.274 58.200 -0.186 0.000 0.990 418 S CB 0.151 63.258 63.200 -0.156 0.000 0.790 418 S HN 0.298 nan 8.310 nan 0.000 0.509 419 E N -0.845 119.107 120.200 -0.413 0.000 2.550 419 E HA 0.183 4.532 4.350 -0.001 0.000 0.206 419 E C -0.051 176.217 176.600 -0.553 0.000 0.845 419 E CA 0.424 56.444 56.400 -0.634 0.000 1.461 419 E CB 0.314 29.339 29.700 -1.124 0.000 1.452 419 E HN 0.466 nan 8.360 nan 0.000 0.780 420 F N 0.726 120.615 119.950 -0.102 0.000 2.682 420 F HA 0.262 4.788 4.527 -0.002 0.000 0.308 420 F C 0.144 175.919 175.800 -0.041 0.000 1.093 420 F CA -0.222 57.750 58.000 -0.047 0.000 1.244 420 F CB 0.822 39.805 39.000 -0.028 0.000 1.052 420 F HN -0.177 nan 8.300 nan 0.000 0.573 421 D N 1.615 122.063 120.400 0.080 0.000 2.378 421 D HA 0.326 4.966 4.640 -0.001 0.000 0.265 421 D C -0.588 175.713 176.300 0.002 0.000 1.229 421 D CA -0.146 53.878 54.000 0.041 0.000 0.914 421 D CB 0.315 41.132 40.800 0.028 0.000 1.140 421 D HN 0.283 nan 8.370 nan 0.000 0.516 422 K N 0.000 120.404 120.400 0.007 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 422 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 422 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543