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 3hhw_1_O 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 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 V N 1.919 121.833 119.914 0.001 0.000 2.530 3 V HA 0.478 4.597 4.120 -0.001 0.000 0.282 3 V C 0.347 176.441 176.094 0.001 0.000 1.048 3 V CA -0.099 62.201 62.300 0.001 0.000 0.997 3 V CB 1.079 32.902 31.823 0.001 0.000 0.987 3 V HN 0.947 nan 8.190 nan 0.000 0.477 4 T N 4.836 119.391 114.554 0.001 0.000 2.771 4 T HA 0.531 4.880 4.350 -0.001 0.000 0.291 4 T C -0.210 174.491 174.700 0.001 0.000 0.954 4 T CA -0.340 61.760 62.100 0.001 0.000 1.045 4 T CB 1.296 70.164 68.868 0.001 0.000 0.917 4 T HN 0.406 nan 8.240 nan 0.000 0.484 5 V N 4.603 124.518 119.914 0.001 0.000 2.495 5 V HA 0.576 4.695 4.120 -0.001 0.000 0.298 5 V C 0.039 176.134 176.094 0.001 0.000 1.031 5 V CA -1.008 61.293 62.300 0.001 0.000 0.871 5 V CB 1.406 33.230 31.823 0.002 0.000 0.988 5 V HN 0.902 nan 8.190 nan 0.000 0.432 6 K N 3.891 124.291 120.400 0.001 0.000 2.328 6 K HA 0.729 5.048 4.320 -0.001 0.000 0.246 6 K C -0.618 175.983 176.600 0.002 0.000 0.955 6 K CA -1.027 55.261 56.287 0.001 0.000 0.817 6 K CB 2.651 35.152 32.500 0.001 0.000 1.208 6 K HN 0.515 nan 8.250 nan 0.000 0.432 7 R N 2.379 122.880 120.500 0.002 0.000 2.390 7 R HA 0.206 4.546 4.340 -0.001 0.000 0.291 7 R C 0.718 177.019 176.300 0.002 0.000 1.070 7 R CA -0.201 55.900 56.100 0.002 0.000 1.014 7 R CB 0.509 30.810 30.300 0.002 0.000 1.007 7 R HN 0.830 nan 8.270 nan 0.000 0.466 8 I N 3.957 124.528 120.570 0.002 0.000 2.233 8 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 8 I C 2.013 178.131 176.117 0.001 0.000 1.093 8 I CA 0.648 61.949 61.300 0.001 0.000 1.380 8 I CB -0.173 37.828 38.000 0.002 0.000 1.067 8 I HN 0.667 nan 8.210 nan 0.000 0.413 9 I N 1.687 122.258 120.570 0.001 0.000 2.423 9 I HA -0.287 3.883 4.170 -0.001 0.000 0.254 9 I C 1.245 177.362 176.117 0.001 0.000 1.151 9 I CA 1.908 63.208 61.300 0.001 0.000 1.421 9 I CB -0.369 37.632 38.000 0.001 0.000 1.079 9 I HN 0.472 nan 8.210 nan 0.000 0.431 10 D N -2.508 117.893 120.400 0.001 0.000 2.563 10 D HA 0.072 4.712 4.640 -0.001 0.000 0.256 10 D C 0.448 176.749 176.300 0.001 0.000 1.400 10 D CA -0.134 53.867 54.000 0.001 0.000 0.800 10 D CB -1.315 39.486 40.800 0.001 0.000 1.145 10 D HN 0.184 nan 8.370 nan 0.000 0.501 11 N N 0.623 119.324 118.700 0.001 0.000 2.725 11 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 11 N C -0.969 174.542 175.510 0.001 0.000 1.031 11 N CA 1.379 54.429 53.050 0.001 0.000 0.720 11 N CB -1.458 37.030 38.487 0.001 0.000 0.930 11 N HN 0.595 nan 8.380 nan 0.000 0.543 12 T N -3.419 111.135 114.554 0.001 0.000 2.925 12 T HA 0.672 5.021 4.350 -0.001 0.000 0.285 12 T C 0.289 174.990 174.700 0.001 0.000 1.021 12 T CA -0.844 61.257 62.100 0.001 0.000 1.042 12 T CB 1.958 70.827 68.868 0.001 0.000 1.037 12 T HN 0.009 nan 8.240 nan 0.000 0.481 13 V N 3.085 123.000 119.914 0.001 0.000 2.465 13 V HA 0.451 4.570 4.120 -0.001 0.000 0.279 13 V C 0.160 176.255 176.094 0.001 0.000 1.045 13 V CA -0.770 61.531 62.300 0.001 0.000 0.938 13 V CB 0.923 32.747 31.823 0.001 0.000 0.986 13 V HN 0.912 nan 8.190 nan 0.000 0.467 14 I N 5.009 125.579 120.570 0.001 0.000 2.474 14 I HA 0.556 4.725 4.170 -0.001 0.000 0.294 14 I C -0.805 175.313 176.117 0.001 0.000 1.005 14 I CA -0.583 60.718 61.300 0.001 0.000 1.113 14 I CB 1.920 39.921 38.000 0.002 0.000 1.289 14 I HN 0.368 nan 8.210 nan 0.000 0.436 15 V N 8.299 128.214 119.914 0.001 0.000 2.275 15 V HA 0.353 4.473 4.120 -0.001 0.000 0.272 15 V C -2.239 173.856 176.094 0.001 0.000 1.028 15 V CA -1.542 60.759 62.300 0.001 0.000 0.810 15 V CB 0.620 32.444 31.823 0.001 0.000 1.043 15 V HN 0.648 nan 8.190 nan 0.000 0.453 16 P HA 0.276 nan 4.420 nan 0.000 0.266 16 P C -0.498 176.803 177.300 0.001 0.000 1.215 16 P CA 0.135 63.236 63.100 0.001 0.000 0.763 16 P CB 0.387 32.088 31.700 0.002 0.000 0.806 17 K N 2.600 123.001 120.400 0.001 0.000 2.371 17 K HA 0.649 4.968 4.320 -0.001 0.000 0.251 17 K C -1.095 175.506 176.600 0.001 0.000 0.934 17 K CA -0.890 55.398 56.287 0.001 0.000 0.798 17 K CB 1.725 34.226 32.500 0.001 0.000 1.204 17 K HN 0.170 nan 8.250 nan 0.000 0.427 18 L N 2.605 123.829 121.223 0.001 0.000 2.388 18 L HA 0.488 4.827 4.340 -0.001 0.000 0.264 18 L C -2.294 174.577 176.870 0.001 0.000 0.998 18 L CA -2.179 52.662 54.840 0.001 0.000 0.817 18 L CB 1.016 43.074 42.059 -0.000 0.000 1.338 18 L HN 0.505 nan 8.230 nan 0.000 0.414 19 P HA 0.273 nan 4.420 nan 0.000 0.262 19 P C -0.759 176.542 177.300 0.002 0.000 1.182 19 P CA -0.218 62.883 63.100 0.002 0.000 0.761 19 P CB 0.377 32.077 31.700 0.001 0.000 0.795 20 A N 3.053 125.875 122.820 0.003 0.000 2.540 20 A HA 0.107 4.426 4.320 -0.001 0.000 0.239 20 A C 0.530 178.116 177.584 0.004 0.000 1.061 20 A CA 0.172 52.212 52.037 0.003 0.000 0.758 20 A CB -0.416 18.587 19.000 0.004 0.000 0.991 20 A HN 0.602 nan 8.150 nan 0.000 0.502 21 N N 1.687 120.389 118.700 0.004 0.000 2.716 21 N HA 0.165 4.904 4.740 -0.001 0.000 0.253 21 N C 0.378 175.893 175.510 0.008 0.000 1.170 21 N CA -0.372 52.681 53.050 0.006 0.000 0.807 21 N CB 0.555 39.044 38.487 0.004 0.000 1.183 21 N HN 0.643 nan 8.380 nan 0.000 0.524 22 E N 0.838 121.044 120.200 0.010 0.000 2.086 22 E HA -0.035 4.314 4.350 -0.001 0.000 0.223 22 E C -0.384 176.225 176.600 0.015 0.000 0.881 22 E CA 0.367 56.774 56.400 0.012 0.000 1.137 22 E CB -0.405 29.303 29.700 0.013 0.000 0.985 22 E HN 0.564 nan 8.360 nan 0.000 0.559 23 D N 1.402 121.813 120.400 0.018 0.000 2.927 23 D HA -0.092 4.547 4.640 -0.001 0.000 0.236 23 D C -2.523 173.790 176.300 0.022 0.000 1.163 23 D CA 0.011 54.026 54.000 0.025 0.000 0.801 23 D CB -0.302 40.516 40.800 0.030 0.000 0.975 23 D HN -0.015 nan 8.370 nan 0.000 0.413 24 P HA 0.345 nan 4.420 nan 0.000 0.282 24 P C -0.216 177.063 177.300 -0.036 0.000 1.259 24 P CA -0.906 62.193 63.100 -0.002 0.000 0.826 24 P CB 1.016 32.723 31.700 0.011 0.000 1.064 25 V N -1.457 118.398 119.914 -0.098 0.000 2.881 25 V HA 0.368 4.488 4.120 -0.001 0.000 0.303 25 V C -0.035 175.888 176.094 -0.286 0.000 1.070 25 V CA -0.326 61.831 62.300 -0.239 0.000 1.074 25 V CB 0.074 31.654 31.823 -0.403 0.000 1.012 25 V HN 0.465 nan 8.190 nan 0.000 0.482 26 E N 2.265 122.260 120.200 -0.342 0.000 2.182 26 E HA 0.445 4.795 4.350 -0.001 0.000 0.258 26 E C -1.607 174.839 176.600 -0.255 0.000 0.879 26 E CA -0.421 55.854 56.400 -0.207 0.000 0.754 26 E CB 1.492 31.127 29.700 -0.108 0.000 1.162 26 E HN 0.749 nan 8.360 nan 0.000 0.419 27 Y N 2.338 122.620 120.300 -0.030 0.000 2.304 27 Y HA 0.115 4.665 4.550 -0.001 0.000 0.327 27 Y C -1.301 174.635 175.900 0.060 0.000 1.209 27 Y CA -2.029 56.085 58.100 0.023 0.000 1.299 27 Y CB 0.364 38.863 38.460 0.066 0.000 1.249 27 Y HN 0.492 nan 8.280 nan 0.000 0.519 28 P HA -0.179 nan 4.420 nan 0.000 0.220 28 P C 0.931 178.253 177.300 0.037 0.000 1.148 28 P CA 1.946 65.077 63.100 0.052 0.000 0.803 28 P CB 0.161 31.867 31.700 0.009 0.000 0.782 29 A N -0.262 122.712 122.820 0.257 0.000 2.066 29 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 29 A C 1.798 179.573 177.584 0.318 0.000 1.157 29 A CA 1.359 53.627 52.037 0.385 0.000 0.670 29 A CB -0.976 18.284 19.000 0.434 0.000 0.804 29 A HN 0.085 nan 8.150 nan 0.000 0.453 30 D N -1.608 118.937 120.400 0.241 0.000 2.269 30 D HA -0.114 4.526 4.640 -0.001 0.000 0.208 30 D C 1.468 177.839 176.300 0.118 0.000 0.963 30 D CA 0.974 55.075 54.000 0.168 0.000 0.864 30 D CB -0.290 40.601 40.800 0.152 0.000 0.936 30 D HN 0.652 nan 8.370 nan 0.000 0.505 31 Y N 0.438 120.714 120.300 -0.040 0.000 2.274 31 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 31 Y C 1.289 176.988 175.900 -0.336 0.000 1.145 31 Y CA 1.232 59.185 58.100 -0.246 0.000 1.203 31 Y CB -0.304 37.897 38.460 -0.432 0.000 0.984 31 Y HN -0.188 nan 8.280 nan 0.000 0.533 32 F N -0.238 119.700 119.950 -0.020 0.000 2.692 32 F HA 0.244 4.770 4.527 -0.001 0.000 0.303 32 F C 1.659 177.429 175.800 -0.051 0.000 1.114 32 F CA 0.243 58.208 58.000 -0.058 0.000 1.361 32 F CB 0.012 39.063 39.000 0.086 0.000 1.063 32 F HN -0.134 nan 8.300 nan 0.000 0.550 33 R N 0.494 121.021 120.500 0.044 0.000 2.397 33 R HA 0.117 4.456 4.340 -0.001 0.000 0.241 33 R C 1.166 177.436 176.300 -0.049 0.000 0.914 33 R CA 0.262 56.376 56.100 0.024 0.000 1.071 33 R CB 0.213 30.542 30.300 0.048 0.000 1.116 33 R HN 0.283 nan 8.270 nan 0.000 0.524 34 K N -1.817 118.497 120.400 -0.143 0.000 2.585 34 K HA 0.219 4.538 4.320 -0.001 0.000 0.210 34 K C -0.102 176.346 176.600 -0.253 0.000 1.294 34 K CA -0.214 55.975 56.287 -0.164 0.000 1.025 34 K CB 1.248 33.660 32.500 -0.147 0.000 1.076 34 K HN -0.085 nan 8.250 nan 0.000 0.613 35 S N 0.356 115.842 115.700 -0.356 0.000 2.537 35 S HA 0.426 4.896 4.470 -0.001 0.000 0.270 35 S C -1.047 173.369 174.600 -0.307 0.000 1.142 35 S CA -0.654 57.284 58.200 -0.436 0.000 0.870 35 S CB 1.459 64.149 63.200 -0.850 0.000 1.112 35 S HN 0.135 nan 8.310 nan 0.000 0.466 36 K N 1.811 122.113 120.400 -0.165 0.000 2.483 36 K HA 0.406 4.725 4.320 -0.001 0.000 0.206 36 K C -0.485 176.134 176.600 0.031 0.000 1.086 36 K CA 0.086 56.384 56.287 0.018 0.000 1.052 36 K CB 0.890 33.408 32.500 0.030 0.000 0.904 36 K HN 0.671 nan 8.250 nan 0.000 0.557 37 E N 0.284 120.440 120.200 -0.073 0.000 2.429 37 E HA 0.476 4.826 4.350 -0.001 0.000 0.276 37 E C -0.938 175.607 176.600 -0.092 0.000 0.953 37 E CA -0.750 55.611 56.400 -0.065 0.000 0.787 37 E CB 2.442 32.092 29.700 -0.083 0.000 1.307 37 E HN -0.070 nan 8.360 nan 0.000 0.458 38 I N 2.705 123.189 120.570 -0.143 0.000 2.371 38 I HA 0.269 4.438 4.170 -0.001 0.000 0.282 38 I C -2.380 173.632 176.117 -0.176 0.000 1.031 38 I CA -2.126 59.064 61.300 -0.184 0.000 1.180 38 I CB 1.027 38.785 38.000 -0.403 0.000 1.336 38 I HN 0.084 nan 8.210 nan 0.000 0.467 39 P HA 0.099 nan 4.420 nan 0.000 0.271 39 P C -0.765 176.325 177.300 -0.350 0.000 1.233 39 P CA -0.249 62.643 63.100 -0.347 0.000 0.764 39 P CB 0.709 32.193 31.700 -0.359 0.000 0.825 40 L N 5.631 126.617 121.223 -0.394 0.000 2.366 40 L HA 0.369 4.709 4.340 -0.001 0.000 0.266 40 L C -1.168 175.510 176.870 -0.321 0.000 1.010 40 L CA -0.750 53.947 54.840 -0.239 0.000 0.879 40 L CB -0.069 41.927 42.059 -0.105 0.000 1.228 40 L HN 0.226 nan 8.230 nan 0.000 0.439 41 Y N 5.815 126.055 120.300 -0.099 0.000 2.530 41 Y HA 0.318 4.867 4.550 -0.001 0.000 0.340 41 Y C 0.277 176.074 175.900 -0.172 0.000 1.247 41 Y CA -0.037 57.989 58.100 -0.124 0.000 1.727 41 Y CB -0.330 38.079 38.460 -0.085 0.000 1.613 41 Y HN 0.398 nan 8.280 nan 0.000 0.464 42 I N 2.509 122.965 120.570 -0.191 0.000 2.321 42 I HA 0.130 4.299 4.170 -0.001 0.000 0.291 42 I C 0.118 176.061 176.117 -0.289 0.000 0.998 42 I CA -0.852 60.262 61.300 -0.309 0.000 1.227 42 I CB 1.060 38.678 38.000 -0.637 0.000 1.368 42 I HN 0.469 nan 8.210 nan 0.000 0.466 43 N N 4.291 122.866 118.700 -0.209 0.000 2.412 43 N HA -0.026 4.713 4.740 -0.001 0.000 0.258 43 N C -0.279 175.112 175.510 -0.198 0.000 1.236 43 N CA 0.304 53.247 53.050 -0.178 0.000 0.882 43 N CB 0.609 38.992 38.487 -0.174 0.000 1.066 43 N HN 0.509 nan 8.380 nan 0.000 0.465 44 T N 2.841 117.306 114.554 -0.148 0.000 2.867 44 T HA -0.077 4.272 4.350 -0.001 0.000 0.290 44 T C 0.051 174.700 174.700 -0.085 0.000 1.025 44 T CA 0.285 62.321 62.100 -0.107 0.000 1.146 44 T CB -0.250 68.576 68.868 -0.071 0.000 1.024 44 T HN 0.481 nan 8.240 nan 0.000 0.519 45 T N 5.561 120.097 114.554 -0.029 0.000 2.891 45 T HA 0.018 4.367 4.350 -0.001 0.000 0.258 45 T C 0.646 175.332 174.700 -0.022 0.000 0.942 45 T CA -0.400 61.697 62.100 -0.005 0.000 1.200 45 T CB -0.217 68.685 68.868 0.056 0.000 0.922 45 T HN 0.299 nan 8.240 nan 0.000 0.585 46 K N 2.891 123.259 120.400 -0.053 0.000 2.167 46 K HA 0.195 4.514 4.320 -0.001 0.000 0.275 46 K C 0.535 177.130 176.600 -0.008 0.000 1.103 46 K CA 0.020 56.284 56.287 -0.039 0.000 0.963 46 K CB 0.050 32.509 32.500 -0.068 0.000 1.243 46 K HN 0.679 nan 8.250 nan 0.000 0.407 47 S N 2.164 117.871 115.700 0.011 0.000 3.098 47 S HA -0.166 4.304 4.470 -0.001 0.000 0.805 47 S C 0.853 175.483 174.600 0.050 0.000 0.883 47 S CA -0.073 58.147 58.200 0.033 0.000 1.384 47 S CB -0.449 62.781 63.200 0.050 0.000 1.040 47 S HN 0.596 nan 8.310 nan 0.000 0.525 48 L N 5.265 126.514 121.223 0.043 0.000 1.988 48 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 48 L C 2.484 179.412 176.870 0.097 0.000 1.071 48 L CA 2.736 57.608 54.840 0.053 0.000 0.744 48 L CB -0.770 41.300 42.059 0.018 0.000 0.893 48 L HN 0.836 nan 8.230 nan 0.000 0.433 49 S N -1.406 114.343 115.700 0.082 0.000 2.453 49 S HA -0.184 4.286 4.470 -0.001 0.000 0.231 49 S C 1.681 176.349 174.600 0.114 0.000 1.005 49 S CA 1.215 59.471 58.200 0.093 0.000 0.949 49 S CB -0.395 62.841 63.200 0.059 0.000 0.774 49 S HN 0.539 nan 8.310 nan 0.000 0.510 50 D N 0.765 121.239 120.400 0.124 0.000 2.269 50 D HA 0.042 4.682 4.640 -0.001 0.000 0.208 50 D C 1.671 178.126 176.300 0.259 0.000 0.963 50 D CA 0.618 54.718 54.000 0.167 0.000 0.864 50 D CB -0.091 40.804 40.800 0.159 0.000 0.936 50 D HN 0.417 nan 8.370 nan 0.000 0.505 51 L N -0.493 120.866 121.223 0.225 0.000 2.240 51 L HA 0.077 4.417 4.340 -0.001 0.000 0.211 51 L C 2.454 179.419 176.870 0.158 0.000 1.106 51 L CA 0.371 55.362 54.840 0.251 0.000 0.793 51 L CB -0.174 42.032 42.059 0.245 0.000 0.927 51 L HN -0.083 nan 8.230 nan 0.000 0.446 52 R N 0.293 120.867 120.500 0.123 0.000 2.193 52 R HA -0.115 4.224 4.340 -0.001 0.000 0.229 52 R C 2.089 178.348 176.300 -0.068 0.000 1.110 52 R CA 1.211 57.263 56.100 -0.080 0.000 0.988 52 R CB -0.194 30.164 30.300 0.097 0.000 0.871 52 R HN 0.375 nan 8.270 nan 0.000 0.458 53 G N -1.325 107.503 108.800 0.047 0.000 2.539 53 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 53 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 53 G C 0.884 175.823 174.900 0.064 0.000 1.141 53 G CA -0.007 45.127 45.100 0.057 0.000 0.806 53 G HN 0.272 nan 8.290 nan 0.000 0.533 54 Y N 1.040 121.336 120.300 -0.008 0.000 2.114 54 Y HA -0.168 4.381 4.550 -0.001 0.000 0.284 54 Y C 3.062 178.935 175.900 -0.045 0.000 1.143 54 Y CA 1.972 60.045 58.100 -0.045 0.000 1.135 54 Y CB -0.072 38.355 38.460 -0.055 0.000 0.980 54 Y HN 0.127 nan 8.280 nan 0.000 0.499 55 V N -3.240 116.739 119.914 0.110 0.000 3.052 55 V HA -0.153 3.966 4.120 -0.001 0.000 0.254 55 V C 1.811 177.955 176.094 0.084 0.000 1.100 55 V CA 1.017 63.355 62.300 0.064 0.000 1.112 55 V CB -1.339 30.475 31.823 -0.015 0.000 0.738 55 V HN 0.396 nan 8.190 nan 0.000 0.469 56 Y N 1.776 122.035 120.300 -0.068 0.000 2.274 56 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 56 Y C 2.526 178.430 175.900 0.008 0.000 1.145 56 Y CA 2.470 60.546 58.100 -0.040 0.000 1.203 56 Y CB -0.047 38.377 38.460 -0.060 0.000 0.984 56 Y HN 0.416 nan 8.280 nan 0.000 0.533 57 Q N -0.759 119.024 119.800 -0.029 0.000 2.349 57 Q HA 0.168 4.507 4.340 -0.001 0.000 0.209 57 Q C 2.334 178.309 176.000 -0.042 0.000 0.920 57 Q CA 1.080 56.826 55.803 -0.095 0.000 0.901 57 Q CB -0.393 28.315 28.738 -0.050 0.000 1.021 57 Q HN 0.443 nan 8.270 nan 0.000 0.519 58 G N 0.373 109.179 108.800 0.011 0.000 2.448 58 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 58 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 58 G C 1.227 176.184 174.900 0.095 0.000 1.127 58 G CA 0.575 45.706 45.100 0.052 0.000 0.766 58 G HN 0.384 nan 8.290 nan 0.000 0.552 59 L N -0.924 120.368 121.223 0.115 0.000 2.416 59 L HA 0.288 4.628 4.340 -0.001 0.000 0.216 59 L C 2.721 179.649 176.870 0.097 0.000 1.098 59 L CA 0.291 55.240 54.840 0.182 0.000 0.840 59 L CB -0.003 42.231 42.059 0.292 0.000 0.981 59 L HN 0.135 nan 8.230 nan 0.000 0.462 60 K N -0.294 120.102 120.400 -0.008 0.000 2.031 60 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 60 K C 1.247 177.837 176.600 -0.016 0.000 1.049 60 K CA 1.619 57.871 56.287 -0.058 0.000 0.939 60 K CB 0.170 32.558 32.500 -0.188 0.000 0.717 60 K HN 0.311 nan 8.250 nan 0.000 0.438 61 S N -0.598 115.094 115.700 -0.014 0.000 2.711 61 S HA 0.380 4.849 4.470 -0.001 0.000 0.247 61 S C 0.171 174.770 174.600 -0.002 0.000 1.079 61 S CA -0.256 57.939 58.200 -0.008 0.000 1.050 61 S CB 0.779 63.968 63.200 -0.018 0.000 0.885 61 S HN 0.498 nan 8.310 nan 0.000 0.498 62 G N 2.589 111.394 108.800 0.009 0.000 2.828 62 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.463 62 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.463 62 G C -0.291 174.622 174.900 0.021 0.000 1.394 62 G CA -0.156 44.944 45.100 0.001 0.000 0.862 62 G HN 1.933 nan 8.290 nan 0.000 0.540 63 N N -3.237 115.476 118.700 0.022 0.000 2.584 63 N HA 0.060 4.799 4.740 -0.001 0.000 0.291 63 N C -0.275 175.279 175.510 0.074 0.000 1.203 63 N CA 1.127 54.204 53.050 0.045 0.000 0.735 63 N CB -0.999 37.502 38.487 0.023 0.000 0.936 63 N HN 1.856 nan 8.380 nan 0.000 0.549 64 V N 0.748 120.741 119.914 0.132 0.000 2.837 64 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 64 V C 0.575 176.739 176.094 0.117 0.000 1.059 64 V CA -0.434 61.952 62.300 0.144 0.000 1.004 64 V CB 1.797 33.761 31.823 0.236 0.000 1.045 64 V HN 0.784 nan 8.190 nan 0.000 0.465 65 S N 3.719 119.466 115.700 0.078 0.000 2.549 65 S HA 0.129 4.599 4.470 -0.001 0.000 0.279 65 S C 0.792 175.411 174.600 0.033 0.000 1.321 65 S CA 0.040 58.281 58.200 0.069 0.000 1.054 65 S CB 0.725 63.961 63.200 0.060 0.000 0.899 65 S HN 0.708 nan 8.310 nan 0.000 0.497 66 I N 5.602 126.172 120.570 0.001 0.000 2.277 66 I HA 0.043 4.212 4.170 -0.001 0.000 0.243 66 I C 1.675 177.728 176.117 -0.108 0.000 1.094 66 I CA 1.372 62.600 61.300 -0.119 0.000 1.393 66 I CB -0.149 37.809 38.000 -0.070 0.000 1.078 66 I HN 0.852 nan 8.210 nan 0.000 0.417 67 I N -0.369 120.185 120.570 -0.026 0.000 2.546 67 I HA -0.222 3.948 4.170 -0.001 0.000 0.255 67 I C 2.044 178.101 176.117 -0.100 0.000 1.163 67 I CA 0.909 62.171 61.300 -0.063 0.000 1.457 67 I CB -0.680 37.276 38.000 -0.073 0.000 1.092 67 I HN 0.252 nan 8.210 nan 0.000 0.434 68 H N 0.010 119.021 119.070 -0.098 0.000 2.457 68 H HA -0.062 4.493 4.556 -0.001 0.000 0.294 68 H C 2.240 177.549 175.328 -0.031 0.000 1.064 68 H CA 1.153 57.145 56.048 -0.093 0.000 1.330 68 H CB 0.036 29.732 29.762 -0.110 0.000 1.395 68 H HN 0.058 nan 8.280 nan 0.000 0.541 69 V N 0.461 120.389 119.914 0.023 0.000 2.453 69 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 69 V C 1.623 177.759 176.094 0.070 0.000 1.048 69 V CA 1.904 64.198 62.300 -0.010 0.000 1.049 69 V CB -0.429 31.188 31.823 -0.344 0.000 0.672 69 V HN 0.532 nan 8.190 nan 0.000 0.457 70 N N 0.238 118.945 118.700 0.012 0.000 2.069 70 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 70 N C 1.972 177.504 175.510 0.036 0.000 1.031 70 N CA 1.656 54.730 53.050 0.040 0.000 0.852 70 N CB -0.202 38.275 38.487 -0.016 0.000 1.018 70 N HN 0.338 nan 8.380 nan 0.000 0.423 71 S N -0.246 115.453 115.700 -0.002 0.000 2.387 71 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 71 S C 1.650 176.318 174.600 0.113 0.000 1.026 71 S CA 0.560 58.765 58.200 0.008 0.000 0.972 71 S CB -0.337 62.809 63.200 -0.090 0.000 0.814 71 S HN 0.406 nan 8.310 nan 0.000 0.477 72 Y N 2.314 122.631 120.300 0.028 0.000 2.200 72 Y HA -0.014 4.535 4.550 -0.001 0.000 0.290 72 Y C 1.791 177.737 175.900 0.077 0.000 1.137 72 Y CA 1.143 59.276 58.100 0.055 0.000 1.163 72 Y CB -0.434 38.072 38.460 0.077 0.000 0.988 72 Y HN 0.127 nan 8.280 nan 0.000 0.518 73 L N -1.209 120.054 121.223 0.067 0.000 2.093 73 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 73 L C 2.251 179.163 176.870 0.069 0.000 1.085 73 L CA 1.525 56.390 54.840 0.041 0.000 0.755 73 L CB -0.788 41.389 42.059 0.198 0.000 0.904 73 L HN 0.301 nan 8.230 nan 0.000 0.435 74 Y N 0.875 121.104 120.300 -0.119 0.000 2.133 74 Y HA -0.129 4.420 4.550 -0.001 0.000 0.287 74 Y C 2.274 178.012 175.900 -0.270 0.000 1.134 74 Y CA 1.554 59.417 58.100 -0.394 0.000 1.133 74 Y CB -0.682 37.453 38.460 -0.541 0.000 0.987 74 Y HN 0.043 nan 8.280 nan 0.000 0.502 75 G N -0.956 107.703 108.800 -0.235 0.000 2.882 75 G HA2 0.116 4.075 3.960 -0.001 0.000 0.206 75 G HA3 0.116 4.075 3.960 -0.001 0.000 0.206 75 G C 1.170 175.922 174.900 -0.247 0.000 1.155 75 G CA 0.628 45.565 45.100 -0.273 0.000 0.800 75 G HN 0.611 nan 8.290 nan 0.000 0.524 76 A N -0.497 122.172 122.820 -0.252 0.000 2.074 76 A HA 0.450 4.769 4.320 -0.001 0.000 0.200 76 A C 1.922 179.418 177.584 -0.147 0.000 1.335 76 A CA -0.001 51.908 52.037 -0.213 0.000 0.922 76 A CB 0.192 19.001 19.000 -0.319 0.000 0.972 76 A HN 0.236 nan 8.150 nan 0.000 0.475 77 L N 0.347 121.509 121.223 -0.101 0.000 2.477 77 L HA 0.050 4.389 4.340 -0.001 0.000 0.220 77 L C 2.115 178.947 176.870 -0.064 0.000 1.106 77 L CA 0.956 55.743 54.840 -0.088 0.000 0.851 77 L CB -0.053 41.953 42.059 -0.089 0.000 0.994 77 L HN 0.495 nan 8.230 nan 0.000 0.462 78 K N -0.982 119.389 120.400 -0.048 0.000 2.555 78 K HA -0.081 4.238 4.320 -0.001 0.000 0.193 78 K C 0.243 176.753 176.600 -0.151 0.000 1.032 78 K CA 1.029 57.261 56.287 -0.093 0.000 1.004 78 K CB -0.004 32.212 32.500 -0.473 0.000 0.804 78 K HN 0.130 nan 8.250 nan 0.000 0.496 79 D N 0.656 120.972 120.400 -0.139 0.000 2.369 79 D HA 0.122 4.761 4.640 -0.001 0.000 0.211 79 D C -0.143 176.107 176.300 -0.083 0.000 1.077 79 D CA -0.027 53.912 54.000 -0.102 0.000 0.842 79 D CB 0.347 41.102 40.800 -0.076 0.000 0.947 79 D HN 0.137 nan 8.370 nan 0.000 0.509 80 I N 2.233 122.727 120.570 -0.126 0.000 2.436 80 I HA 0.152 4.321 4.170 -0.001 0.000 0.289 80 I C 0.457 176.446 176.117 -0.213 0.000 1.083 80 I CA -0.094 61.137 61.300 -0.115 0.000 1.372 80 I CB 0.042 37.976 38.000 -0.110 0.000 1.408 80 I HN -0.249 nan 8.210 nan 0.000 0.516 81 R N 4.609 125.034 120.500 -0.125 0.000 2.637 81 R HA 0.724 5.063 4.340 -0.001 0.000 0.291 81 R C -0.065 176.118 176.300 -0.195 0.000 0.963 81 R CA -0.766 55.261 56.100 -0.121 0.000 0.901 81 R CB 2.263 32.517 30.300 -0.077 0.000 1.160 81 R HN 0.772 nan 8.270 nan 0.000 0.457 82 G N 1.593 110.231 108.800 -0.270 0.000 2.590 82 G HA2 0.366 4.325 3.960 -0.001 0.000 0.310 82 G HA3 0.366 4.325 3.960 -0.001 0.000 0.310 82 G C -0.801 173.671 174.900 -0.714 0.000 1.347 82 G CA -0.675 43.905 45.100 -0.867 0.000 0.963 82 G HN 0.253 nan 8.290 nan 0.000 0.494 83 K N 2.326 122.447 120.400 -0.466 0.000 2.315 83 K HA 0.154 4.473 4.320 -0.001 0.000 0.291 83 K C 0.135 176.792 176.600 0.096 0.000 1.074 83 K CA -0.188 56.026 56.287 -0.123 0.000 0.936 83 K CB 1.109 33.586 32.500 -0.038 0.000 1.049 83 K HN 0.332 nan 8.250 nan 0.000 0.471 84 L N 4.174 125.509 121.223 0.187 0.000 2.678 84 L HA -0.096 4.243 4.340 -0.001 0.000 0.276 84 L C 1.519 178.474 176.870 0.143 0.000 1.142 84 L CA 0.007 55.020 54.840 0.288 0.000 0.961 84 L CB 0.022 42.233 42.059 0.254 0.000 1.291 84 L HN 0.734 nan 8.230 nan 0.000 0.476 85 D N 2.857 123.323 120.400 0.110 0.000 2.084 85 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 85 D C 0.620 176.914 176.300 -0.009 0.000 0.985 85 D CA 1.391 55.408 54.000 0.030 0.000 0.826 85 D CB 0.509 41.306 40.800 -0.005 0.000 0.978 85 D HN 0.450 nan 8.370 nan 0.000 0.456 86 K N 0.327 120.691 120.400 -0.059 0.000 2.258 86 K HA 0.288 4.607 4.320 -0.001 0.000 0.236 86 K C -0.771 175.809 176.600 -0.034 0.000 1.008 86 K CA -0.900 55.348 56.287 -0.064 0.000 0.869 86 K CB 1.152 33.581 32.500 -0.118 0.000 1.171 86 K HN -0.180 nan 8.250 nan 0.000 0.447 87 D N 0.169 120.566 120.400 -0.005 0.000 2.382 87 D HA 0.068 4.707 4.640 -0.001 0.000 0.240 87 D C -1.056 175.304 176.300 0.100 0.000 1.146 87 D CA 0.429 54.462 54.000 0.055 0.000 0.897 87 D CB 0.398 41.224 40.800 0.043 0.000 1.197 87 D HN 0.193 nan 8.370 nan 0.000 0.432 88 W N 1.296 122.568 121.300 -0.047 0.000 2.781 88 W HA 0.487 5.146 4.660 -0.001 0.000 0.333 88 W C -1.177 175.304 176.519 -0.064 0.000 1.047 88 W CA -0.814 56.488 57.345 -0.071 0.000 1.236 88 W CB 1.108 30.522 29.460 -0.076 0.000 1.394 88 W HN 0.122 nan 8.180 nan 0.000 0.466 89 S N 2.453 118.332 115.700 0.298 0.000 2.556 89 S HA 0.664 5.134 4.470 -0.001 0.000 0.271 89 S C -1.265 173.329 174.600 -0.009 0.000 1.135 89 S CA -0.662 57.569 58.200 0.051 0.000 0.858 89 S CB 2.253 65.470 63.200 0.028 0.000 1.114 89 S HN 0.219 nan 8.310 nan 0.000 0.468 90 S N 0.719 116.362 115.700 -0.096 0.000 2.649 90 S HA 0.577 5.047 4.470 -0.001 0.000 0.274 90 S C -0.679 173.878 174.600 -0.072 0.000 1.176 90 S CA -0.549 57.585 58.200 -0.109 0.000 0.988 90 S CB -0.120 62.983 63.200 -0.161 0.000 1.071 90 S HN 0.794 nan 8.310 nan 0.000 0.478 91 F N 2.824 122.628 119.950 -0.244 0.000 3.021 91 F HA -0.263 4.264 4.527 -0.001 0.000 0.294 91 F C 1.541 177.120 175.800 -0.368 0.000 0.761 91 F CA 1.714 59.475 58.000 -0.398 0.000 1.102 91 F CB -1.376 37.097 39.000 -0.878 0.000 1.380 91 F HN 1.036 nan 8.300 nan 0.000 0.387 92 G N -0.282 108.457 108.800 -0.103 0.000 3.033 92 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.196 92 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.196 92 G C -0.064 174.828 174.900 -0.012 0.000 1.078 92 G CA -0.239 44.842 45.100 -0.033 0.000 0.805 92 G HN 0.468 nan 8.290 nan 0.000 0.472 93 I N 3.376 123.937 120.570 -0.015 0.000 2.325 93 I HA 0.470 4.639 4.170 -0.001 0.000 0.291 93 I C -0.334 175.779 176.117 -0.006 0.000 1.019 93 I CA -0.993 60.322 61.300 0.026 0.000 1.302 93 I CB 0.624 38.678 38.000 0.091 0.000 1.401 93 I HN 0.366 nan 8.210 nan 0.000 0.485 94 N N 8.003 126.699 118.700 -0.007 0.000 2.422 94 N HA 0.154 4.893 4.740 -0.001 0.000 0.264 94 N C 0.252 175.745 175.510 -0.028 0.000 1.063 94 N CA -0.665 52.377 53.050 -0.014 0.000 0.959 94 N CB 1.012 39.509 38.487 0.016 0.000 1.087 94 N HN 0.707 nan 8.380 nan 0.000 0.483 95 I N -2.141 118.375 120.570 -0.089 0.000 3.875 95 I HA 0.503 4.672 4.170 -0.001 0.000 0.329 95 I C 0.609 176.730 176.117 0.007 0.000 1.295 95 I CA -0.464 60.775 61.300 -0.102 0.000 1.129 95 I CB -0.355 37.469 38.000 -0.294 0.000 1.008 95 I HN 0.588 nan 8.210 nan 0.000 0.413 96 G N 1.616 110.459 108.800 0.072 0.000 2.324 96 G HA2 0.323 4.282 3.960 -0.001 0.000 0.293 96 G HA3 0.323 4.282 3.960 -0.001 0.000 0.293 96 G C -1.792 173.182 174.900 0.123 0.000 1.297 96 G CA -0.620 44.549 45.100 0.116 0.000 0.853 96 G HN 0.258 nan 8.290 nan 0.000 0.535 97 K N -1.100 119.365 120.400 0.109 0.000 2.499 97 K HA 0.811 5.131 4.320 -0.001 0.000 0.277 97 K C -0.143 176.502 176.600 0.076 0.000 1.025 97 K CA -0.232 56.105 56.287 0.084 0.000 0.900 97 K CB 1.429 33.962 32.500 0.055 0.000 1.494 97 K HN 1.852 nan 8.250 nan 0.000 0.442 98 A N -0.089 122.762 122.820 0.052 0.000 2.546 98 A HA 0.428 4.748 4.320 -0.001 0.000 0.243 98 A C 1.288 178.897 177.584 0.041 0.000 1.063 98 A CA 1.408 53.469 52.037 0.041 0.000 0.757 98 A CB -1.242 17.771 19.000 0.021 0.000 0.991 98 A HN 1.558 nan 8.150 nan 0.000 0.503 99 G N 2.303 111.130 108.800 0.045 0.000 2.299 99 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.237 99 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.237 99 G C 0.006 174.930 174.900 0.041 0.000 1.027 99 G CA 0.441 45.564 45.100 0.037 0.000 0.619 99 G HN 0.869 nan 8.290 nan 0.000 0.513 100 D N 0.868 121.300 120.400 0.054 0.000 2.382 100 D HA 0.505 5.144 4.640 -0.001 0.000 0.240 100 D C 0.618 176.950 176.300 0.054 0.000 1.146 100 D CA 0.967 54.999 54.000 0.054 0.000 0.897 100 D CB 1.032 41.873 40.800 0.068 0.000 1.197 100 D HN 0.159 nan 8.370 nan 0.000 0.432 101 T N 0.769 115.343 114.554 0.033 0.000 2.875 101 T HA 0.589 4.938 4.350 -0.001 0.000 0.284 101 T C -0.784 173.939 174.700 0.037 0.000 0.995 101 T CA -0.464 61.642 62.100 0.010 0.000 1.060 101 T CB 0.317 69.178 68.868 -0.011 0.000 0.967 101 T HN 0.240 nan 8.240 nan 0.000 0.476 102 I N 2.672 123.266 120.570 0.040 0.000 2.802 102 I HA 0.718 4.887 4.170 -0.001 0.000 0.298 102 I C 0.167 176.342 176.117 0.097 0.000 1.176 102 I CA -0.256 61.112 61.300 0.115 0.000 1.025 102 I CB 2.205 40.365 38.000 0.266 0.000 1.243 102 I HN 0.790 nan 8.210 nan 0.000 0.424 103 G N 4.955 113.760 108.800 0.008 0.000 2.552 103 G HA2 0.477 4.436 3.960 -0.001 0.000 0.324 103 G HA3 0.477 4.436 3.960 -0.001 0.000 0.324 103 G C 0.721 175.312 174.900 -0.515 0.000 1.217 103 G CA -0.485 44.472 45.100 -0.239 0.000 0.989 103 G HN 0.658 nan 8.290 nan 0.000 0.490 104 I N -0.869 119.088 120.570 -1.022 0.000 2.179 104 I HA -0.089 4.080 4.170 -0.001 0.000 0.242 104 I C 1.105 176.810 176.117 -0.688 0.000 1.088 104 I CA 1.086 61.646 61.300 -1.233 0.000 1.357 104 I CB -0.139 37.031 38.000 -1.383 0.000 1.051 104 I HN 0.232 nan 8.210 nan 0.000 0.409 105 F N 1.325 121.123 119.950 -0.252 0.000 2.913 105 F HA 0.091 4.617 4.527 -0.001 0.000 0.293 105 F C 0.301 176.055 175.800 -0.077 0.000 1.223 105 F CA -0.020 57.918 58.000 -0.103 0.000 1.393 105 F CB -0.654 38.353 39.000 0.011 0.000 1.102 105 F HN -0.016 nan 8.300 nan 0.000 0.524 106 D N 2.300 122.700 120.400 -0.001 0.000 2.524 106 D HA 0.224 4.863 4.640 -0.001 0.000 0.222 106 D C 1.051 177.324 176.300 -0.045 0.000 1.142 106 D CA 0.310 54.306 54.000 -0.007 0.000 0.973 106 D CB 0.630 41.426 40.800 -0.007 0.000 1.025 106 D HN 0.473 nan 8.370 nan 0.000 0.519 107 L N -1.062 120.140 121.223 -0.035 0.000 3.927 107 L HA 0.276 4.615 4.340 -0.001 0.000 0.374 107 L C -0.509 176.302 176.870 -0.099 0.000 1.168 107 L CA -0.318 54.465 54.840 -0.094 0.000 1.318 107 L CB 0.833 42.802 42.059 -0.149 0.000 1.640 107 L HN -0.106 nan 8.230 nan 0.000 0.634 108 V N 1.052 120.930 119.914 -0.060 0.000 3.068 108 V HA -0.166 3.953 4.120 -0.001 0.000 0.441 108 V C -0.110 175.913 176.094 -0.118 0.000 0.682 108 V CA 0.883 63.133 62.300 -0.084 0.000 1.972 108 V CB -0.990 30.771 31.823 -0.103 0.000 2.455 108 V HN 0.609 nan 8.190 nan 0.000 0.490 109 S N 5.229 120.863 115.700 -0.109 0.000 2.480 109 S HA 0.866 5.335 4.470 -0.001 0.000 0.286 109 S C -0.533 173.936 174.600 -0.218 0.000 1.180 109 S CA -0.506 57.589 58.200 -0.175 0.000 1.075 109 S CB 1.051 64.163 63.200 -0.146 0.000 0.996 109 S HN 0.550 nan 8.310 nan 0.000 0.487 110 L N 4.211 125.254 121.223 -0.300 0.000 2.301 110 L HA 0.657 4.996 4.340 -0.001 0.000 0.264 110 L C -0.559 176.197 176.870 -0.190 0.000 1.016 110 L CA -0.579 54.103 54.840 -0.263 0.000 0.821 110 L CB 1.753 43.556 42.059 -0.426 0.000 1.346 110 L HN 0.508 nan 8.230 nan 0.000 0.429 111 K N 1.475 121.821 120.400 -0.091 0.000 2.235 111 K HA 0.725 5.044 4.320 -0.001 0.000 0.266 111 K C -0.530 176.071 176.600 0.002 0.000 0.980 111 K CA -0.496 55.746 56.287 -0.076 0.000 0.849 111 K CB 1.555 34.009 32.500 -0.077 0.000 1.098 111 K HN 0.638 nan 8.250 nan 0.000 0.445 112 A N 2.793 125.601 122.820 -0.019 0.000 2.346 112 A HA 0.330 4.649 4.320 -0.001 0.000 0.252 112 A C 0.547 178.108 177.584 -0.038 0.000 1.089 112 A CA -0.319 51.711 52.037 -0.012 0.000 0.797 112 A CB 0.196 19.172 19.000 -0.041 0.000 1.047 112 A HN 0.783 nan 8.150 nan 0.000 0.494 113 L N -0.033 121.165 121.223 -0.042 0.000 2.965 113 L HA 0.170 4.509 4.340 -0.001 0.000 0.254 113 L C 0.750 177.596 176.870 -0.042 0.000 1.220 113 L CA 0.273 55.089 54.840 -0.040 0.000 1.023 113 L CB 0.161 42.200 42.059 -0.034 0.000 1.355 113 L HN 0.974 nan 8.230 nan 0.000 0.545 114 D N -0.865 119.505 120.400 -0.049 0.000 2.324 114 D HA 0.145 4.784 4.640 -0.001 0.000 0.212 114 D C 1.649 177.923 176.300 -0.044 0.000 0.984 114 D CA 1.134 55.109 54.000 -0.041 0.000 0.885 114 D CB 0.559 41.336 40.800 -0.039 0.000 0.996 114 D HN 0.231 nan 8.370 nan 0.000 0.505 115 G N -0.143 108.615 108.800 -0.070 0.000 4.026 115 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.309 115 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.309 115 G C -0.111 174.717 174.900 -0.120 0.000 1.411 115 G CA 0.354 45.404 45.100 -0.083 0.000 1.037 115 G HN 0.414 nan 8.290 nan 0.000 0.687 116 V N 1.752 121.637 119.914 -0.048 0.000 2.483 116 V HA 0.594 4.713 4.120 -0.001 0.000 0.297 116 V C 0.613 176.774 176.094 0.110 0.000 1.027 116 V CA -0.596 61.719 62.300 0.025 0.000 0.855 116 V CB 1.494 33.353 31.823 0.060 0.000 0.995 116 V HN 0.626 nan 8.190 nan 0.000 0.424 117 L N 6.500 127.844 121.223 0.202 0.000 2.461 117 L HA 0.283 4.622 4.340 -0.001 0.000 0.272 117 L C -1.812 175.135 176.870 0.128 0.000 1.197 117 L CA -1.427 53.497 54.840 0.139 0.000 0.836 117 L CB 0.547 42.691 42.059 0.142 0.000 1.105 117 L HN 0.440 nan 8.230 nan 0.000 0.477 118 P HA -0.158 nan 4.420 nan 0.000 0.255 118 P C -0.881 176.471 177.300 0.087 0.000 1.132 118 P CA 0.239 63.383 63.100 0.072 0.000 0.766 118 P CB -0.018 31.710 31.700 0.047 0.000 0.715 119 D N 2.520 122.982 120.400 0.104 0.000 4.812 119 D HA -0.034 4.606 4.640 -0.001 0.000 0.206 119 D C 1.238 177.561 176.300 0.038 0.000 1.283 119 D CA 1.215 55.283 54.000 0.113 0.000 0.795 119 D CB -0.160 40.670 40.800 0.049 0.000 1.274 119 D HN 0.327 nan 8.370 nan 0.000 0.710 120 G N 1.630 110.481 108.800 0.085 0.000 2.432 120 G HA2 0.306 4.266 3.960 -0.001 0.000 0.257 120 G HA3 0.306 4.266 3.960 -0.001 0.000 0.257 120 G C 0.228 174.947 174.900 -0.301 0.000 1.238 120 G CA -0.751 44.315 45.100 -0.057 0.000 0.838 120 G HN 0.371 nan 8.290 nan 0.000 0.547 121 V N 2.003 121.802 119.914 -0.191 0.000 2.452 121 V HA 0.065 4.185 4.120 -0.001 0.000 0.286 121 V C 1.166 177.090 176.094 -0.283 0.000 0.995 121 V CA 0.258 62.439 62.300 -0.198 0.000 1.116 121 V CB 0.289 32.051 31.823 -0.102 0.000 0.954 121 V HN 0.740 nan 8.190 nan 0.000 0.473 122 S N 3.212 118.698 115.700 -0.357 0.000 2.693 122 S HA 0.471 4.940 4.470 -0.001 0.000 0.276 122 S C -0.581 173.947 174.600 -0.120 0.000 1.192 122 S CA -0.593 57.404 58.200 -0.339 0.000 0.994 122 S CB 1.518 64.466 63.200 -0.421 0.000 1.012 122 S HN 0.932 nan 8.310 nan 0.000 0.550 123 D N -0.315 120.061 120.400 -0.040 0.000 2.879 123 D HA 0.672 5.311 4.640 -0.001 0.000 0.236 123 D C 0.255 176.566 176.300 0.018 0.000 1.171 123 D CA -0.279 53.744 54.000 0.038 0.000 0.868 123 D CB 1.742 42.654 40.800 0.188 0.000 1.598 123 D HN 0.453 nan 8.370 nan 0.000 0.497 124 A N 1.680 124.511 122.820 0.017 0.000 1.878 124 A HA 0.084 4.403 4.320 -0.001 0.000 0.213 124 A C 1.007 178.589 177.584 -0.003 0.000 1.192 124 A CA 0.743 52.784 52.037 0.006 0.000 0.619 124 A CB -0.355 18.650 19.000 0.008 0.000 0.837 124 A HN 0.580 nan 8.150 nan 0.000 0.446 125 S N 1.213 116.916 115.700 0.005 0.000 3.517 125 S HA 0.459 4.928 4.470 -0.001 0.000 0.284 125 S C -0.175 174.372 174.600 -0.087 0.000 1.260 125 S CA -0.432 57.761 58.200 -0.012 0.000 0.975 125 S CB -0.223 62.990 63.200 0.022 0.000 1.540 125 S HN 0.279 nan 8.310 nan 0.000 0.506 126 R N 1.748 122.186 120.500 -0.105 0.000 2.518 126 R HA 0.410 4.749 4.340 -0.001 0.000 0.296 126 R C -0.075 176.174 176.300 -0.085 0.000 1.080 126 R CA -0.271 55.723 56.100 -0.178 0.000 0.922 126 R CB 1.619 31.772 30.300 -0.245 0.000 1.184 126 R HN 0.652 nan 8.270 nan 0.000 0.445 127 T N -0.242 114.274 114.554 -0.062 0.000 2.891 127 T HA 0.218 4.568 4.350 -0.001 0.000 0.294 127 T C 0.225 174.925 174.700 -0.000 0.000 1.065 127 T CA -0.189 61.903 62.100 -0.014 0.000 0.936 127 T CB 0.590 69.462 68.868 0.007 0.000 1.415 127 T HN 0.399 nan 8.240 nan 0.000 0.572 128 S N 1.370 117.085 115.700 0.025 0.000 3.355 128 S HA 0.361 4.831 4.470 -0.001 0.000 0.293 128 S C 0.814 175.451 174.600 0.062 0.000 1.197 128 S CA -0.121 58.101 58.200 0.038 0.000 1.117 128 S CB -0.402 62.822 63.200 0.041 0.000 1.587 128 S HN 0.692 nan 8.310 nan 0.000 0.536 129 A N 2.142 124.980 122.820 0.030 0.000 2.324 129 A HA 0.142 4.461 4.320 -0.001 0.000 0.220 129 A C 0.771 178.267 177.584 -0.147 0.000 1.209 129 A CA -0.412 51.626 52.037 0.001 0.000 0.918 129 A CB 0.109 19.088 19.000 -0.036 0.000 0.959 129 A HN 0.685 nan 8.150 nan 0.000 0.507 130 D N -0.425 119.955 120.400 -0.033 0.000 2.357 130 D HA 0.124 4.763 4.640 -0.001 0.000 0.242 130 D C -0.366 175.945 176.300 0.019 0.000 1.153 130 D CA 0.354 54.352 54.000 -0.004 0.000 0.918 130 D CB 0.776 41.586 40.800 0.017 0.000 1.181 130 D HN 0.077 nan 8.370 nan 0.000 0.435 131 D N 0.067 120.498 120.400 0.052 0.000 2.382 131 D HA -0.218 4.421 4.640 -0.001 0.000 0.163 131 D C 1.160 177.580 176.300 0.200 0.000 1.469 131 D CA 2.179 56.275 54.000 0.159 0.000 1.338 131 D CB -0.798 40.065 40.800 0.105 0.000 1.241 131 D HN 0.466 nan 8.370 nan 0.000 0.441 132 K N -0.357 120.122 120.400 0.131 0.000 1.997 132 K HA 0.040 4.359 4.320 -0.001 0.000 0.212 132 K C 2.149 178.864 176.600 0.192 0.000 1.033 132 K CA 1.771 58.158 56.287 0.168 0.000 0.950 132 K CB -0.287 32.366 32.500 0.256 0.000 0.751 132 K HN 0.482 nan 8.250 nan 0.000 0.444 133 W N -1.697 119.642 121.300 0.064 0.000 2.974 133 W HA 0.256 4.915 4.660 -0.001 0.000 0.250 133 W C 1.057 177.679 176.519 0.171 0.000 1.074 133 W CA -0.236 57.144 57.345 0.058 0.000 1.410 133 W CB -0.504 28.969 29.460 0.022 0.000 0.846 133 W HN -0.035 nan 8.180 nan 0.000 0.680 134 L N 3.067 123.913 121.223 -0.628 0.000 2.056 134 L HA 0.056 4.395 4.340 -0.001 0.000 0.207 134 L C -0.610 176.336 176.870 0.126 0.000 1.078 134 L CA 2.090 56.595 54.840 -0.559 0.000 0.749 134 L CB -1.829 39.821 42.059 -0.681 0.000 0.901 134 L HN -0.267 nan 8.230 nan 0.000 0.433 135 P HA -0.099 nan 4.420 nan 0.000 0.222 135 P C 2.115 179.702 177.300 0.479 0.000 1.153 135 P CA 0.958 64.274 63.100 0.360 0.000 0.798 135 P CB 0.041 31.876 31.700 0.224 0.000 0.796 136 L N -2.026 119.487 121.223 0.483 0.000 2.141 136 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 136 L C 2.398 179.519 176.870 0.419 0.000 1.094 136 L CA 1.341 56.433 54.840 0.420 0.000 0.763 136 L CB -0.543 41.535 42.059 0.030 0.000 0.908 136 L HN -0.102 nan 8.230 nan 0.000 0.437 137 Y N -0.316 120.172 120.300 0.314 0.000 2.314 137 Y HA -0.194 4.355 4.550 -0.002 0.000 0.293 137 Y C 2.104 178.210 175.900 0.342 0.000 1.129 137 Y CA 1.525 59.819 58.100 0.324 0.000 1.201 137 Y CB 0.032 38.695 38.460 0.338 0.000 0.999 137 Y HN 0.103 nan 8.280 nan 0.000 0.541 138 L N -0.851 120.660 121.223 0.480 0.000 2.156 138 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 138 L C 2.144 179.348 176.870 0.556 0.000 1.095 138 L CA 0.884 56.049 54.840 0.541 0.000 0.770 138 L CB -0.436 41.948 42.059 0.541 0.000 0.914 138 L HN 0.234 nan 8.230 nan 0.000 0.439 139 L N -0.703 120.781 121.223 0.435 0.000 2.109 139 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 139 L C 2.355 179.411 176.870 0.310 0.000 1.086 139 L CA 1.105 56.165 54.840 0.365 0.000 0.760 139 L CB -0.897 41.349 42.059 0.311 0.000 0.910 139 L HN 0.276 nan 8.230 nan 0.000 0.437 140 G N -0.424 108.507 108.800 0.219 0.000 2.956 140 G HA2 0.047 4.006 3.960 -0.001 0.000 0.207 140 G HA3 0.047 4.006 3.960 -0.001 0.000 0.207 140 G C 1.292 176.148 174.900 -0.075 0.000 1.162 140 G CA -0.055 45.097 45.100 0.086 0.000 0.796 140 G HN 0.265 nan 8.290 nan 0.000 0.527 141 L N -0.914 120.272 121.223 -0.061 0.000 2.607 141 L HA 0.247 4.586 4.340 -0.001 0.000 0.228 141 L C 1.971 178.769 176.870 -0.120 0.000 1.123 141 L CA -0.165 54.414 54.840 -0.435 0.000 0.890 141 L CB -0.030 41.525 42.059 -0.840 0.000 1.103 141 L HN 0.251 nan 8.230 nan 0.000 0.468 142 Y N 0.811 121.189 120.300 0.130 0.000 2.365 142 Y HA -0.078 4.471 4.550 -0.001 0.000 0.293 142 Y C 2.663 178.610 175.900 0.079 0.000 1.119 142 Y CA 1.103 59.342 58.100 0.233 0.000 1.203 142 Y CB 0.006 38.651 38.460 0.309 0.000 1.026 142 Y HN 0.013 nan 8.280 nan 0.000 0.549 143 R N -0.329 120.140 120.500 -0.052 0.000 2.066 143 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 143 R C 1.735 177.947 176.300 -0.147 0.000 1.131 143 R CA 1.944 57.955 56.100 -0.148 0.000 0.955 143 R CB -0.394 29.840 30.300 -0.111 0.000 0.851 143 R HN 0.304 nan 8.270 nan 0.000 0.432 144 V N 0.024 119.856 119.914 -0.136 0.000 2.871 144 V HA -0.001 4.119 4.120 -0.001 0.000 0.256 144 V C 2.024 178.111 176.094 -0.013 0.000 1.082 144 V CA 1.517 63.783 62.300 -0.057 0.000 1.105 144 V CB -0.075 31.705 31.823 -0.071 0.000 0.713 144 V HN 0.575 nan 8.190 nan 0.000 0.473 145 G N -0.297 108.464 108.800 -0.066 0.000 2.956 145 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.207 145 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.207 145 G C 1.460 176.325 174.900 -0.059 0.000 1.162 145 G CA -0.024 45.073 45.100 -0.004 0.000 0.796 145 G HN 0.337 nan 8.290 nan 0.000 0.527 146 R N -0.132 120.303 120.500 -0.109 0.000 2.469 146 R HA 0.094 4.433 4.340 -0.001 0.000 0.250 146 R C 0.438 176.703 176.300 -0.059 0.000 0.909 146 R CA 0.397 56.433 56.100 -0.106 0.000 1.050 146 R CB 0.100 30.287 30.300 -0.188 0.000 1.256 146 R HN 0.344 nan 8.270 nan 0.000 0.550 147 T N -1.592 112.941 114.554 -0.035 0.000 2.758 147 T HA 0.353 4.702 4.350 -0.001 0.000 0.285 147 T C 0.557 175.258 174.700 0.001 0.000 0.981 147 T CA -0.573 61.527 62.100 -0.000 0.000 0.965 147 T CB 2.559 71.447 68.868 0.033 0.000 0.927 147 T HN -0.046 nan 8.240 nan 0.000 0.448 148 Q N 2.213 122.004 119.800 -0.014 0.000 2.280 148 Q HA 0.315 4.654 4.340 -0.001 0.000 0.228 148 Q C 0.539 176.536 176.000 -0.006 0.000 0.857 148 Q CA -0.152 55.620 55.803 -0.051 0.000 0.939 148 Q CB 0.303 29.004 28.738 -0.061 0.000 1.114 148 Q HN 0.753 nan 8.270 nan 0.000 0.514 149 M N 0.973 120.595 119.600 0.036 0.000 2.103 149 M HA 0.117 4.596 4.480 -0.001 0.000 0.291 149 M C -1.793 174.582 176.300 0.125 0.000 1.216 149 M CA -1.527 53.808 55.300 0.058 0.000 1.132 149 M CB 0.187 32.812 32.600 0.041 0.000 1.396 149 M HN -0.170 nan 8.290 nan 0.000 0.479 150 P HA -0.077 nan 4.420 nan 0.000 0.299 150 P C -0.404 176.942 177.300 0.076 0.000 1.515 150 P CA 0.809 63.976 63.100 0.112 0.000 0.770 150 P CB -0.627 31.109 31.700 0.060 0.000 1.614 151 E N -1.710 118.551 120.200 0.101 0.000 2.562 151 E HA -0.046 4.304 4.350 -0.001 0.000 0.214 151 E C 1.145 177.792 176.600 0.078 0.000 0.979 151 E CA -0.376 56.059 56.400 0.058 0.000 1.002 151 E CB -0.539 29.187 29.700 0.044 0.000 1.048 151 E HN 0.343 nan 8.360 nan 0.000 0.488 152 Y N 1.349 121.655 120.300 0.009 0.000 2.395 152 Y HA 0.239 4.788 4.550 -0.002 0.000 0.293 152 Y C 1.432 177.350 175.900 0.031 0.000 1.123 152 Y CA 0.212 58.322 58.100 0.018 0.000 1.227 152 Y CB 0.206 38.682 38.460 0.026 0.000 1.012 152 Y HN -0.192 nan 8.280 nan 0.000 0.552 153 R N 1.266 121.381 120.500 -0.641 0.000 2.721 153 R HA 0.172 4.511 4.340 -0.001 0.000 0.296 153 R C 0.808 176.984 176.300 -0.206 0.000 1.174 153 R CA 0.062 55.846 56.100 -0.527 0.000 1.129 153 R CB 0.088 30.051 30.300 -0.561 0.000 1.316 153 R HN 0.388 nan 8.270 nan 0.000 0.571 154 K N -0.473 119.860 120.400 -0.112 0.000 2.585 154 K HA 0.128 4.447 4.320 -0.001 0.000 0.210 154 K C 1.042 177.644 176.600 0.003 0.000 1.504 154 K CA 0.105 56.368 56.287 -0.040 0.000 1.029 154 K CB 0.748 33.236 32.500 -0.021 0.000 1.332 154 K HN -0.092 nan 8.250 nan 0.000 0.569 155 K N 0.175 120.581 120.400 0.010 0.000 2.335 155 K HA 0.111 4.430 4.320 -0.001 0.000 0.195 155 K C 1.398 178.050 176.600 0.087 0.000 1.058 155 K CA 0.145 56.457 56.287 0.042 0.000 0.988 155 K CB 0.380 32.883 32.500 0.006 0.000 0.880 155 K HN -0.051 nan 8.250 nan 0.000 0.513 156 L N 1.241 122.496 121.223 0.054 0.000 2.554 156 L HA 0.074 4.413 4.340 -0.001 0.000 0.226 156 L C 1.801 178.733 176.870 0.103 0.000 1.137 156 L CA 0.876 55.769 54.840 0.089 0.000 0.863 156 L CB -0.106 41.997 42.059 0.073 0.000 0.985 156 L HN 0.176 nan 8.230 nan 0.000 0.451 157 M N -0.747 118.889 119.600 0.059 0.000 2.067 157 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 157 M C 1.333 177.685 176.300 0.086 0.000 1.069 157 M CA 1.703 57.031 55.300 0.046 0.000 1.117 157 M CB -0.691 31.918 32.600 0.015 0.000 1.334 157 M HN 0.248 nan 8.290 nan 0.000 0.407 158 D N -0.708 119.769 120.400 0.129 0.000 2.347 158 D HA 0.035 4.674 4.640 -0.001 0.000 0.213 158 D C 1.837 178.158 176.300 0.035 0.000 0.985 158 D CA 0.740 54.800 54.000 0.099 0.000 0.879 158 D CB -0.379 40.520 40.800 0.165 0.000 0.919 158 D HN 0.427 nan 8.370 nan 0.000 0.526 159 G N 0.479 109.409 108.800 0.216 0.000 2.443 159 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.219 159 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.219 159 G C 1.141 176.209 174.900 0.280 0.000 1.131 159 G CA 0.127 45.377 45.100 0.249 0.000 0.775 159 G HN 0.275 nan 8.290 nan 0.000 0.547 160 L N 1.318 122.697 121.223 0.261 0.000 2.978 160 L HA 0.333 4.672 4.340 -0.001 0.000 0.239 160 L C 1.127 178.080 176.870 0.137 0.000 1.293 160 L CA -0.086 54.919 54.840 0.275 0.000 1.085 160 L CB 0.564 42.870 42.059 0.412 0.000 1.432 160 L HN 0.052 nan 8.230 nan 0.000 0.512 161 T N -3.761 110.815 114.554 0.036 0.000 3.098 161 T HA -0.004 4.345 4.350 -0.001 0.000 0.256 161 T C 1.434 176.079 174.700 -0.091 0.000 0.921 161 T CA -0.067 62.017 62.100 -0.027 0.000 0.916 161 T CB 0.276 69.127 68.868 -0.029 0.000 1.246 161 T HN 0.174 nan 8.240 nan 0.000 0.511 162 N N 1.489 120.093 118.700 -0.160 0.000 2.354 162 N HA -0.098 4.641 4.740 -0.001 0.000 0.179 162 N C 1.886 177.349 175.510 -0.079 0.000 1.021 162 N CA 0.941 53.873 53.050 -0.198 0.000 0.887 162 N CB 0.118 38.343 38.487 -0.437 0.000 0.974 162 N HN 0.397 nan 8.380 nan 0.000 0.437 163 Q N -0.809 118.995 119.800 0.006 0.000 2.378 163 Q HA 0.077 4.416 4.340 -0.001 0.000 0.205 163 Q C 1.376 177.262 176.000 -0.189 0.000 0.954 163 Q CA 0.970 56.821 55.803 0.080 0.000 0.901 163 Q CB -0.484 28.425 28.738 0.285 0.000 0.981 163 Q HN 0.285 nan 8.270 nan 0.000 0.483 164 C N 0.673 119.861 119.300 -0.186 0.000 2.594 164 C HA 0.193 4.652 4.460 -0.001 0.000 0.265 164 C C 1.883 176.778 174.990 -0.158 0.000 1.351 164 C CA -0.063 58.816 59.018 -0.231 0.000 1.744 164 C CB -0.483 27.162 27.740 -0.159 0.000 1.890 164 C HN 0.511 nan 8.230 nan 0.000 0.551 165 K N 0.717 121.052 120.400 -0.110 0.000 2.209 165 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 165 K C 1.966 178.529 176.600 -0.063 0.000 1.048 165 K CA 1.114 57.355 56.287 -0.078 0.000 0.940 165 K CB -0.071 32.386 32.500 -0.071 0.000 0.729 165 K HN 0.455 nan 8.250 nan 0.000 0.451 166 M N -0.194 119.372 119.600 -0.057 0.000 2.206 166 M HA 0.050 4.530 4.480 -0.001 0.000 0.249 166 M C 2.358 178.637 176.300 -0.035 0.000 1.125 166 M CA 1.640 56.937 55.300 -0.005 0.000 1.166 166 M CB -0.494 32.174 32.600 0.114 0.000 1.266 166 M HN 0.143 nan 8.290 nan 0.000 0.445 167 I N -4.024 116.479 120.570 -0.111 0.000 3.685 167 I HA 0.298 4.468 4.170 -0.001 0.000 0.258 167 I C 0.083 176.071 176.117 -0.216 0.000 1.135 167 I CA -0.290 60.941 61.300 -0.115 0.000 1.436 167 I CB 0.195 38.185 38.000 -0.017 0.000 1.670 167 I HN 0.035 nan 8.210 nan 0.000 0.424 168 N N 1.462 119.914 118.700 -0.414 0.000 2.380 168 N HA 0.413 5.152 4.740 -0.001 0.000 0.290 168 N C -1.310 173.832 175.510 -0.614 0.000 1.236 168 N CA -0.537 52.253 53.050 -0.433 0.000 0.780 168 N CB 1.846 40.124 38.487 -0.350 0.000 1.438 168 N HN 0.231 nan 8.380 nan 0.000 0.491 169 E N 1.243 121.150 120.200 -0.488 0.000 2.055 169 E HA 0.272 4.621 4.350 -0.001 0.000 0.274 169 E C -0.737 175.341 176.600 -0.869 0.000 0.949 169 E CA -0.238 55.822 56.400 -0.568 0.000 0.775 169 E CB 1.072 30.585 29.700 -0.312 0.000 1.097 169 E HN 0.266 nan 8.360 nan 0.000 0.404 170 Q N 2.448 121.639 119.800 -1.016 0.000 2.347 170 Q HA 0.465 4.804 4.340 -0.001 0.000 0.271 170 Q C -1.222 174.304 176.000 -0.791 0.000 1.064 170 Q CA -0.702 54.556 55.803 -0.909 0.000 0.800 170 Q CB 1.910 30.402 28.738 -0.411 0.000 1.304 170 Q HN 0.405 nan 8.270 nan 0.000 0.438 171 F N 0.444 120.367 119.950 -0.045 0.000 2.507 171 F HA 0.425 4.951 4.527 -0.000 0.000 0.325 171 F C 0.720 176.527 175.800 0.011 0.000 1.116 171 F CA -0.758 57.235 58.000 -0.012 0.000 0.930 171 F CB 1.714 40.730 39.000 0.027 0.000 1.146 171 F HN 0.499 nan 8.300 nan 0.000 0.447 172 E N 1.283 121.603 120.200 0.200 0.000 2.134 172 E HA 0.194 4.544 4.350 -0.001 0.000 0.194 172 E C -2.173 174.550 176.600 0.203 0.000 0.937 172 E CA 0.250 56.745 56.400 0.158 0.000 0.874 172 E CB -0.697 29.094 29.700 0.152 0.000 0.853 172 E HN 0.339 nan 8.360 nan 0.000 0.471 173 P HA 0.138 nan 4.420 nan 0.000 0.276 173 P C -0.333 177.067 177.300 0.165 0.000 1.244 173 P CA -0.068 63.173 63.100 0.235 0.000 0.801 173 P CB 0.843 32.764 31.700 0.368 0.000 1.006 174 L N 0.682 121.961 121.223 0.093 0.000 2.770 174 L HA 0.245 4.584 4.340 -0.001 0.000 0.229 174 L C 1.785 178.702 176.870 0.078 0.000 1.173 174 L CA -0.535 54.346 54.840 0.069 0.000 0.871 174 L CB 0.240 42.319 42.059 0.033 0.000 1.682 174 L HN 0.098 nan 8.230 nan 0.000 0.523 175 V N -0.733 119.216 119.914 0.058 0.000 2.374 175 V HA -0.022 4.097 4.120 -0.001 0.000 0.241 175 V C -0.597 175.533 176.094 0.060 0.000 1.034 175 V CA 0.900 63.246 62.300 0.075 0.000 1.037 175 V CB -1.764 30.090 31.823 0.051 0.000 0.682 175 V HN 0.735 nan 8.190 nan 0.000 0.463 176 P HA -0.051 nan 4.420 nan 0.000 0.213 176 P C 0.962 178.236 177.300 -0.044 0.000 1.169 176 P CA 0.987 64.083 63.100 -0.007 0.000 0.885 176 P CB 0.038 31.732 31.700 -0.011 0.000 0.779 177 E N -0.490 119.676 120.200 -0.056 0.000 2.336 177 E HA 0.184 4.533 4.350 -0.001 0.000 0.214 177 E C 1.386 177.892 176.600 -0.156 0.000 1.144 177 E CA -0.146 56.192 56.400 -0.105 0.000 1.294 177 E CB -0.306 29.340 29.700 -0.090 0.000 1.263 177 E HN 0.238 nan 8.360 nan 0.000 0.439 178 G N 0.898 109.625 108.800 -0.121 0.000 2.421 178 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 178 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 178 G C 1.603 176.291 174.900 -0.353 0.000 1.143 178 G CA 0.100 45.124 45.100 -0.126 0.000 0.784 178 G HN 0.146 nan 8.290 nan 0.000 0.541 179 R N 0.165 120.473 120.500 -0.319 0.000 2.312 179 R HA 0.057 4.396 4.340 -0.001 0.000 0.205 179 R C 0.735 176.812 176.300 -0.372 0.000 0.904 179 R CA 0.130 56.023 56.100 -0.343 0.000 1.052 179 R CB 0.218 30.299 30.300 -0.365 0.000 1.014 179 R HN 0.132 nan 8.270 nan 0.000 0.503 180 D N 0.734 120.927 120.400 -0.344 0.000 2.336 180 D HA -0.027 4.612 4.640 -0.001 0.000 0.229 180 D C 1.379 177.514 176.300 -0.277 0.000 1.061 180 D CA 0.617 54.468 54.000 -0.249 0.000 0.875 180 D CB 0.372 41.069 40.800 -0.172 0.000 0.904 180 D HN 0.490 nan 8.370 nan 0.000 0.525 181 I N -4.868 115.404 120.570 -0.497 0.000 4.403 181 I HA 0.158 4.327 4.170 -0.001 0.000 0.331 181 I C 0.985 176.746 176.117 -0.592 0.000 1.327 181 I CA -0.159 60.870 61.300 -0.451 0.000 1.175 181 I CB 0.113 37.861 38.000 -0.420 0.000 1.165 181 I HN -0.306 nan 8.210 nan 0.000 0.413 182 F N 2.044 121.693 119.950 -0.501 0.000 2.530 182 F HA 0.192 4.718 4.527 -0.001 0.000 0.292 182 F C 1.560 177.127 175.800 -0.388 0.000 1.109 182 F CA 0.138 57.655 58.000 -0.804 0.000 1.450 182 F CB -0.795 37.857 39.000 -0.580 0.000 1.114 182 F HN 0.016 nan 8.300 nan 0.000 0.560 183 D N 0.054 120.428 120.400 -0.043 0.000 2.312 183 D HA -0.080 4.560 4.640 -0.001 0.000 0.211 183 D C 2.316 178.678 176.300 0.103 0.000 0.964 183 D CA 0.590 54.611 54.000 0.036 0.000 0.877 183 D CB -0.068 40.728 40.800 -0.006 0.000 0.924 183 D HN 0.043 nan 8.370 nan 0.000 0.515 184 V N 0.020 120.004 119.914 0.117 0.000 2.427 184 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 184 V C 1.703 178.009 176.094 0.354 0.000 1.051 184 V CA 1.039 63.470 62.300 0.217 0.000 1.048 184 V CB -0.465 31.503 31.823 0.241 0.000 0.666 184 V HN 0.320 nan 8.190 nan 0.000 0.456 185 W N 1.025 122.349 121.300 0.041 0.000 2.363 185 W HA 0.005 4.664 4.660 -0.001 0.000 0.296 185 W C 2.552 179.182 176.519 0.185 0.000 1.212 185 W CA 0.954 58.266 57.345 -0.054 0.000 1.260 185 W CB -1.583 27.669 29.460 -0.346 0.000 1.131 185 W HN 0.309 nan 8.180 nan 0.000 0.530 186 G N -0.274 108.831 108.800 0.510 0.000 2.498 186 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 186 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 186 G C 1.431 176.530 174.900 0.331 0.000 1.119 186 G CA 0.819 46.217 45.100 0.497 0.000 0.766 186 G HN 0.348 nan 8.290 nan 0.000 0.552 187 N N 0.074 118.928 118.700 0.258 0.000 2.416 187 N HA -0.041 4.698 4.740 -0.001 0.000 0.177 187 N C 0.045 175.652 175.510 0.162 0.000 1.036 187 N CA 0.023 53.181 53.050 0.181 0.000 0.901 187 N CB 0.200 38.771 38.487 0.139 0.000 0.976 187 N HN 0.228 nan 8.380 nan 0.000 0.444 188 D N 1.139 121.650 120.400 0.186 0.000 2.338 188 D HA 0.011 4.651 4.640 -0.001 0.000 0.255 188 D C 1.065 177.469 176.300 0.172 0.000 1.237 188 D CA -0.091 53.998 54.000 0.148 0.000 0.883 188 D CB 1.025 41.894 40.800 0.114 0.000 1.087 188 D HN 0.167 nan 8.370 nan 0.000 0.485 189 S N 3.750 119.525 115.700 0.125 0.000 2.419 189 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 189 S C 1.425 176.092 174.600 0.110 0.000 1.016 189 S CA 0.492 58.760 58.200 0.112 0.000 0.974 189 S CB 0.027 63.284 63.200 0.095 0.000 0.786 189 S HN 0.477 nan 8.310 nan 0.000 0.492 190 N N 0.740 119.514 118.700 0.123 0.000 2.188 190 N HA -0.058 4.681 4.740 -0.001 0.000 0.184 190 N C 1.424 177.002 175.510 0.114 0.000 1.018 190 N CA 1.370 54.488 53.050 0.113 0.000 0.858 190 N CB -0.566 37.980 38.487 0.099 0.000 0.989 190 N HN 0.634 nan 8.380 nan 0.000 0.426 191 Y N 2.141 122.448 120.300 0.013 0.000 2.200 191 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 191 Y C 2.568 178.443 175.900 -0.042 0.000 1.137 191 Y CA 1.936 60.036 58.100 0.000 0.000 1.163 191 Y CB -0.656 37.811 38.460 0.013 0.000 0.988 191 Y HN 0.130 nan 8.280 nan 0.000 0.518 192 T N -2.277 112.226 114.554 -0.084 0.000 2.867 192 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 192 T C 1.770 176.289 174.700 -0.302 0.000 1.057 192 T CA 1.591 63.519 62.100 -0.288 0.000 1.136 192 T CB -0.323 68.482 68.868 -0.107 0.000 0.874 192 T HN 0.284 nan 8.240 nan 0.000 0.466 193 K N 0.451 120.780 120.400 -0.118 0.000 2.217 193 K HA 0.226 4.546 4.320 -0.001 0.000 0.202 193 K C 2.149 178.750 176.600 0.002 0.000 1.051 193 K CA 0.831 57.120 56.287 0.003 0.000 0.952 193 K CB -0.231 32.353 32.500 0.140 0.000 0.736 193 K HN 0.398 nan 8.250 nan 0.000 0.453 194 I N 0.597 121.128 120.570 -0.065 0.000 2.193 194 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 194 I C 2.214 178.223 176.117 -0.179 0.000 1.084 194 I CA 1.032 62.318 61.300 -0.024 0.000 1.365 194 I CB -0.293 37.734 38.000 0.045 0.000 1.064 194 I HN -0.010 nan 8.210 nan 0.000 0.410 195 V N -0.774 118.925 119.914 -0.359 0.000 2.594 195 V HA -0.135 3.984 4.120 -0.001 0.000 0.253 195 V C 2.416 178.334 176.094 -0.293 0.000 1.069 195 V CA 1.574 63.676 62.300 -0.330 0.000 1.082 195 V CB -1.335 30.190 31.823 -0.497 0.000 0.680 195 V HN 0.340 nan 8.190 nan 0.000 0.469 196 A N 0.661 123.219 122.820 -0.436 0.000 1.898 196 A HA 0.308 4.627 4.320 -0.001 0.000 0.214 196 A C 2.454 179.684 177.584 -0.590 0.000 1.183 196 A CA 1.673 53.282 52.037 -0.713 0.000 0.622 196 A CB -0.911 17.349 19.000 -1.234 0.000 0.824 196 A HN 0.847 nan 8.150 nan 0.000 0.444 197 A N -0.454 122.262 122.820 -0.172 0.000 1.930 197 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 197 A C 2.192 179.698 177.584 -0.129 0.000 1.175 197 A CA 1.673 53.725 52.037 0.026 0.000 0.627 197 A CB -0.785 18.238 19.000 0.039 0.000 0.815 197 A HN 0.327 nan 8.150 nan 0.000 0.443 198 V N 0.327 120.136 119.914 -0.176 0.000 2.307 198 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 198 V C 2.341 178.521 176.094 0.143 0.000 1.045 198 V CA 2.485 64.731 62.300 -0.090 0.000 1.024 198 V CB -0.761 31.049 31.823 -0.021 0.000 0.651 198 V HN 0.689 nan 8.190 nan 0.000 0.449 199 D N -0.738 119.722 120.400 0.101 0.000 2.144 199 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 199 D C 2.149 178.580 176.300 0.218 0.000 0.984 199 D CA 1.493 55.623 54.000 0.216 0.000 0.834 199 D CB -0.116 40.799 40.800 0.191 0.000 0.955 199 D HN 0.347 nan 8.370 nan 0.000 0.465 200 M N -1.035 118.566 119.600 0.001 0.000 2.175 200 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 200 M C 1.697 178.151 176.300 0.257 0.000 1.063 200 M CA 1.033 56.397 55.300 0.107 0.000 1.119 200 M CB -0.132 32.447 32.600 -0.035 0.000 1.377 200 M HN 0.119 nan 8.290 nan 0.000 0.415 201 F N 0.504 120.462 119.950 0.013 0.000 2.075 201 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 201 F C 1.314 177.103 175.800 -0.019 0.000 1.113 201 F CA 1.785 59.757 58.000 -0.047 0.000 1.218 201 F CB -0.373 38.387 39.000 -0.401 0.000 0.984 201 F HN 0.071 nan 8.300 nan 0.000 0.472 202 F N -1.005 119.124 119.950 0.299 0.000 2.748 202 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 202 F C 2.522 178.393 175.800 0.118 0.000 1.154 202 F CA 0.897 59.023 58.000 0.210 0.000 1.446 202 F CB -1.164 38.023 39.000 0.312 0.000 1.112 202 F HN 0.204 nan 8.300 nan 0.000 0.584 203 H N -0.641 118.525 119.070 0.159 0.000 2.462 203 H HA -0.106 4.449 4.556 -0.001 0.000 0.292 203 H C 2.079 177.321 175.328 -0.144 0.000 1.049 203 H CA 1.316 57.401 56.048 0.063 0.000 1.334 203 H CB 0.213 30.047 29.762 0.119 0.000 1.404 203 H HN 0.288 nan 8.280 nan 0.000 0.544 204 M N 0.156 119.564 119.600 -0.319 0.000 2.191 204 M HA -0.000 4.479 4.480 -0.001 0.000 0.262 204 M C -0.166 175.623 176.300 -0.852 0.000 1.083 204 M CA 1.384 56.180 55.300 -0.840 0.000 1.154 204 M CB 0.078 31.816 32.600 -1.436 0.000 1.344 204 M HN 0.028 nan 8.290 nan 0.000 0.431 205 F N 0.849 120.614 119.950 -0.309 0.000 2.344 205 F HA 0.373 4.899 4.527 -0.001 0.000 0.344 205 F C 0.990 176.819 175.800 0.048 0.000 1.140 205 F CA -0.457 57.433 58.000 -0.184 0.000 1.256 205 F CB -0.247 38.556 39.000 -0.328 0.000 1.573 205 F HN 0.016 nan 8.300 nan 0.000 0.547 206 K N 0.757 121.224 120.400 0.112 0.000 2.228 206 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 206 K C 1.544 178.236 176.600 0.153 0.000 1.051 206 K CA 0.845 57.209 56.287 0.128 0.000 0.960 206 K CB 0.135 32.643 32.500 0.013 0.000 0.743 206 K HN 0.393 nan 8.250 nan 0.000 0.458 207 K N 0.096 120.585 120.400 0.148 0.000 2.486 207 K HA -0.027 4.292 4.320 -0.001 0.000 0.194 207 K C 0.526 177.229 176.600 0.171 0.000 1.033 207 K CA 0.128 56.490 56.287 0.126 0.000 1.004 207 K CB 0.007 32.562 32.500 0.092 0.000 0.798 207 K HN 0.229 nan 8.250 nan 0.000 0.495 208 H N 1.424 120.592 119.070 0.162 0.000 2.707 208 H HA -0.042 4.513 4.556 -0.001 0.000 0.359 208 H C 0.849 176.264 175.328 0.145 0.000 1.113 208 H CA 0.507 56.663 56.048 0.180 0.000 1.422 208 H CB 1.168 31.108 29.762 0.296 0.000 1.443 208 H HN 0.262 nan 8.280 nan 0.000 0.591 209 E N 1.876 121.872 120.200 -0.340 0.000 2.347 209 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 209 E C 1.051 177.609 176.600 -0.069 0.000 1.008 209 E CA 0.814 57.111 56.400 -0.173 0.000 0.852 209 E CB -0.127 29.462 29.700 -0.185 0.000 0.783 209 E HN 0.354 nan 8.360 nan 0.000 0.505 210 C N 0.895 120.231 119.300 0.062 0.000 2.613 210 C HA 0.422 4.882 4.460 -0.001 0.000 0.273 210 C C 2.371 177.140 174.990 -0.369 0.000 1.304 210 C CA 0.144 59.272 59.018 0.182 0.000 1.702 210 C CB -1.225 26.867 27.740 0.586 0.000 1.792 210 C HN 0.641 nan 8.230 nan 0.000 0.588 211 A N 0.895 123.567 122.820 -0.246 0.000 2.019 211 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 211 A C 2.220 179.692 177.584 -0.187 0.000 1.164 211 A CA 1.885 53.738 52.037 -0.307 0.000 0.644 211 A CB -0.547 18.491 19.000 0.063 0.000 0.805 211 A HN 0.531 nan 8.150 nan 0.000 0.449 212 S N -0.621 115.006 115.700 -0.122 0.000 2.440 212 S HA -0.175 4.295 4.470 -0.001 0.000 0.240 212 S C 1.327 175.883 174.600 -0.072 0.000 1.014 212 S CA 1.265 59.414 58.200 -0.085 0.000 0.980 212 S CB -0.635 62.484 63.200 -0.135 0.000 0.775 212 S HN 0.598 nan 8.310 nan 0.000 0.499 213 F N 1.650 121.512 119.950 -0.147 0.000 2.307 213 F HA -0.053 4.473 4.527 -0.001 0.000 0.301 213 F C 2.247 178.104 175.800 0.096 0.000 1.076 213 F CA 0.817 58.802 58.000 -0.025 0.000 1.383 213 F CB -0.211 38.733 39.000 -0.094 0.000 1.055 213 F HN 0.083 nan 8.300 nan 0.000 0.526 214 R N -1.007 119.635 120.500 0.235 0.000 2.357 214 R HA -0.175 4.164 4.340 -0.001 0.000 0.202 214 R C 1.720 178.156 176.300 0.226 0.000 1.047 214 R CA 0.445 56.697 56.100 0.254 0.000 1.034 214 R CB -0.614 29.832 30.300 0.244 0.000 0.875 214 R HN 0.415 nan 8.270 nan 0.000 0.473 215 Y N 0.212 120.581 120.300 0.115 0.000 2.165 215 Y HA -0.142 4.407 4.550 -0.001 0.000 0.286 215 Y C 1.935 177.902 175.900 0.113 0.000 1.155 215 Y CA 1.855 60.011 58.100 0.093 0.000 1.164 215 Y CB -0.155 38.340 38.460 0.060 0.000 0.978 215 Y HN -0.024 nan 8.280 nan 0.000 0.513 216 G N -2.010 106.824 108.800 0.056 0.000 3.324 216 G HA2 0.058 4.017 3.960 -0.001 0.000 0.251 216 G HA3 0.058 4.017 3.960 -0.001 0.000 0.251 216 G C 1.006 175.978 174.900 0.119 0.000 1.072 216 G CA 0.506 45.598 45.100 -0.014 0.000 0.787 216 G HN 0.466 nan 8.290 nan 0.000 0.537 217 T N -2.742 111.904 114.554 0.155 0.000 2.971 217 T HA 0.216 4.566 4.350 -0.001 0.000 0.252 217 T C 2.080 176.891 174.700 0.185 0.000 1.022 217 T CA -0.057 62.148 62.100 0.175 0.000 0.980 217 T CB 0.071 69.055 68.868 0.194 0.000 1.044 217 T HN 0.073 nan 8.240 nan 0.000 0.501 218 I N 2.683 123.348 120.570 0.158 0.000 2.546 218 I HA -0.075 4.094 4.170 -0.001 0.000 0.255 218 I C 2.344 178.543 176.117 0.138 0.000 1.163 218 I CA 0.973 62.368 61.300 0.159 0.000 1.457 218 I CB 0.057 38.140 38.000 0.138 0.000 1.092 218 I HN 0.273 nan 8.210 nan 0.000 0.434 219 V N -1.269 118.717 119.914 0.119 0.000 2.867 219 V HA -0.174 3.945 4.120 -0.001 0.000 0.260 219 V C 2.425 178.629 176.094 0.183 0.000 1.099 219 V CA 1.698 64.067 62.300 0.115 0.000 1.122 219 V CB -1.516 30.342 31.823 0.058 0.000 0.708 219 V HN 0.584 nan 8.190 nan 0.000 0.490 220 S N 0.773 116.624 115.700 0.251 0.000 2.368 220 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 220 S C 1.494 176.129 174.600 0.059 0.000 1.029 220 S CA 0.538 58.894 58.200 0.260 0.000 0.988 220 S CB -0.636 62.703 63.200 0.232 0.000 0.838 220 S HN 0.678 nan 8.310 nan 0.000 0.462 221 R N 0.616 121.107 120.500 -0.015 0.000 2.483 221 R HA 0.085 4.424 4.340 -0.001 0.000 0.329 221 R C -0.766 175.417 176.300 -0.195 0.000 0.961 221 R CA 0.342 56.193 56.100 -0.415 0.000 1.041 221 R CB -0.945 29.214 30.300 -0.234 0.000 0.930 221 R HN 0.413 nan 8.270 nan 0.000 0.413 222 F N 2.404 122.174 119.950 -0.300 0.000 3.018 222 F HA -0.315 4.211 4.527 -0.001 0.000 0.287 222 F C 1.106 176.896 175.800 -0.016 0.000 0.813 222 F CA 1.208 59.125 58.000 -0.139 0.000 1.209 222 F CB -1.545 37.397 39.000 -0.096 0.000 1.321 222 F HN 0.623 nan 8.300 nan 0.000 0.477 223 K N -0.409 120.065 120.400 0.122 0.000 2.074 223 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 223 K C 0.727 177.471 176.600 0.239 0.000 1.048 223 K CA 2.162 58.556 56.287 0.179 0.000 0.926 223 K CB -0.370 32.252 32.500 0.203 0.000 0.713 223 K HN 0.295 nan 8.250 nan 0.000 0.444 224 D N -0.736 119.808 120.400 0.240 0.000 2.894 224 D HA 0.168 4.807 4.640 -0.001 0.000 0.248 224 D C -0.806 175.656 176.300 0.271 0.000 1.291 224 D CA -0.132 54.062 54.000 0.324 0.000 0.840 224 D CB -0.034 40.889 40.800 0.204 0.000 1.044 224 D HN 0.230 nan 8.370 nan 0.000 0.484 225 C N 0.402 119.883 119.300 0.301 0.000 3.061 225 C HA 0.470 4.929 4.460 -0.001 0.000 0.249 225 C C 1.968 177.118 174.990 0.266 0.000 2.060 225 C CA -0.631 58.565 59.018 0.296 0.000 1.649 225 C CB -0.527 27.377 27.740 0.273 0.000 3.268 225 C HN 0.431 nan 8.230 nan 0.000 0.457 226 A N 0.752 123.751 122.820 0.298 0.000 2.067 226 A HA 0.148 4.467 4.320 -0.001 0.000 0.219 226 A C 2.260 180.039 177.584 0.326 0.000 1.158 226 A CA 1.885 54.081 52.037 0.265 0.000 0.661 226 A CB -0.222 18.925 19.000 0.244 0.000 0.801 226 A HN 0.682 nan 8.150 nan 0.000 0.452 227 A N -0.142 122.910 122.820 0.387 0.000 1.930 227 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 227 A C 2.075 179.958 177.584 0.499 0.000 1.175 227 A CA 1.308 53.643 52.037 0.496 0.000 0.627 227 A CB -0.470 18.796 19.000 0.444 0.000 0.815 227 A HN 0.466 nan 8.150 nan 0.000 0.443 228 L N -0.911 120.521 121.223 0.348 0.000 2.156 228 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 228 L C 3.038 180.041 176.870 0.221 0.000 1.095 228 L CA 0.827 55.831 54.840 0.274 0.000 0.770 228 L CB -0.528 41.576 42.059 0.075 0.000 0.914 228 L HN 0.448 nan 8.230 nan 0.000 0.439 229 A N -0.175 122.749 122.820 0.173 0.000 1.902 229 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 229 A C 2.361 180.072 177.584 0.213 0.000 1.181 229 A CA 2.246 54.357 52.037 0.124 0.000 0.623 229 A CB -0.810 18.247 19.000 0.095 0.000 0.818 229 A HN 0.349 nan 8.150 nan 0.000 0.443 230 T N -0.566 114.170 114.554 0.304 0.000 2.746 230 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 230 T C 1.641 176.587 174.700 0.410 0.000 1.039 230 T CA 1.462 63.734 62.100 0.288 0.000 1.142 230 T CB -0.375 68.632 68.868 0.232 0.000 0.866 230 T HN 0.417 nan 8.240 nan 0.000 0.444 231 F N 2.315 122.527 119.950 0.437 0.000 2.075 231 F HA 0.026 4.552 4.527 -0.001 0.000 0.297 231 F C 2.470 178.402 175.800 0.220 0.000 1.113 231 F CA 1.064 59.337 58.000 0.456 0.000 1.218 231 F CB -1.220 38.022 39.000 0.404 0.000 0.984 231 F HN 0.182 nan 8.300 nan 0.000 0.472 232 G N -1.391 107.485 108.800 0.126 0.000 2.446 232 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.217 232 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.217 232 G C 1.603 176.513 174.900 0.016 0.000 1.168 232 G CA 1.283 46.352 45.100 -0.052 0.000 0.771 232 G HN 0.531 nan 8.290 nan 0.000 0.551 233 H N -0.027 119.044 119.070 0.002 0.000 2.353 233 H HA 0.013 4.568 4.556 -0.001 0.000 0.300 233 H C 2.295 177.595 175.328 -0.046 0.000 1.090 233 H CA 1.405 57.437 56.048 -0.027 0.000 1.327 233 H CB -0.254 29.493 29.762 -0.024 0.000 1.383 233 H HN 0.228 nan 8.280 nan 0.000 0.508 234 L N -0.271 120.907 121.223 -0.075 0.000 2.093 234 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 234 L C 2.268 179.064 176.870 -0.123 0.000 1.085 234 L CA 1.416 56.164 54.840 -0.153 0.000 0.755 234 L CB -0.930 41.135 42.059 0.010 0.000 0.904 234 L HN 0.469 nan 8.230 nan 0.000 0.435 235 C N -0.581 118.682 119.300 -0.062 0.000 2.440 235 C HA -0.081 4.378 4.460 -0.001 0.000 0.278 235 C C 2.687 177.606 174.990 -0.117 0.000 1.295 235 C CA 0.275 59.244 59.018 -0.081 0.000 1.738 235 C CB -0.796 26.850 27.740 -0.156 0.000 1.987 235 C HN 0.435 nan 8.230 nan 0.000 0.492 236 K N 0.630 120.944 120.400 -0.143 0.000 2.057 236 K HA 0.014 4.333 4.320 -0.001 0.000 0.206 236 K C 1.772 178.265 176.600 -0.178 0.000 1.050 236 K CA 1.128 57.334 56.287 -0.135 0.000 0.935 236 K CB -0.540 31.901 32.500 -0.099 0.000 0.715 236 K HN 0.532 nan 8.250 nan 0.000 0.439 237 I N 1.433 121.833 120.570 -0.282 0.000 2.617 237 I HA -0.204 3.965 4.170 -0.001 0.000 0.256 237 I C 1.952 177.909 176.117 -0.265 0.000 1.167 237 I CA 1.222 62.338 61.300 -0.307 0.000 1.469 237 I CB 0.075 37.794 38.000 -0.469 0.000 1.098 237 I HN 0.223 nan 8.210 nan 0.000 0.436 238 T N -2.940 111.459 114.554 -0.259 0.000 3.051 238 T HA 0.214 4.563 4.350 -0.001 0.000 0.255 238 T C 1.642 176.248 174.700 -0.156 0.000 1.085 238 T CA 0.495 62.444 62.100 -0.253 0.000 1.109 238 T CB 0.217 68.929 68.868 -0.260 0.000 0.921 238 T HN 0.456 nan 8.240 nan 0.000 0.488 239 G N 2.300 111.028 108.800 -0.120 0.000 2.184 239 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.264 239 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.264 239 G C 0.134 175.009 174.900 -0.041 0.000 0.975 239 G CA 0.547 45.600 45.100 -0.078 0.000 0.642 239 G HN 0.872 nan 8.290 nan 0.000 0.536 240 M N 0.399 119.986 119.600 -0.020 0.000 2.573 240 M HA 0.760 5.239 4.480 -0.001 0.000 0.309 240 M C 0.835 177.158 176.300 0.039 0.000 1.202 240 M CA -0.249 55.070 55.300 0.033 0.000 0.975 240 M CB 1.484 34.138 32.600 0.090 0.000 1.600 240 M HN 0.577 nan 8.290 nan 0.000 0.479 241 S N -0.064 115.669 115.700 0.056 0.000 2.608 241 S HA 0.155 4.625 4.470 -0.001 0.000 0.261 241 S C 1.246 175.890 174.600 0.073 0.000 1.314 241 S CA 0.042 58.265 58.200 0.038 0.000 0.992 241 S CB 0.687 63.913 63.200 0.044 0.000 0.935 241 S HN 0.867 nan 8.310 nan 0.000 0.564 242 T N -0.715 113.852 114.554 0.021 0.000 2.759 242 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 242 T C 1.505 176.367 174.700 0.269 0.000 1.042 242 T CA 1.416 63.563 62.100 0.077 0.000 1.140 242 T CB -0.753 68.101 68.868 -0.023 0.000 0.864 242 T HN 0.786 nan 8.240 nan 0.000 0.455 243 E N 1.838 122.142 120.200 0.173 0.000 2.046 243 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 243 E C 1.822 178.529 176.600 0.177 0.000 0.982 243 E CA 1.213 57.710 56.400 0.162 0.000 0.800 243 E CB -0.679 29.084 29.700 0.104 0.000 0.756 243 E HN 0.438 nan 8.360 nan 0.000 0.449 244 D N 1.188 121.694 120.400 0.177 0.000 2.144 244 D HA -0.079 4.561 4.640 -0.001 0.000 0.199 244 D C 2.215 178.703 176.300 0.312 0.000 0.984 244 D CA 0.733 54.861 54.000 0.213 0.000 0.834 244 D CB -0.091 40.828 40.800 0.198 0.000 0.955 244 D HN 0.022 nan 8.370 nan 0.000 0.465 245 V N 1.258 121.378 119.914 0.343 0.000 2.295 245 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 245 V C 2.776 179.131 176.094 0.434 0.000 1.049 245 V CA 2.226 64.798 62.300 0.454 0.000 1.024 245 V CB -0.967 31.185 31.823 0.548 0.000 0.648 245 V HN 0.392 nan 8.190 nan 0.000 0.447 246 T N -1.090 113.678 114.554 0.356 0.000 2.788 246 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 246 T C 1.802 176.563 174.700 0.100 0.000 1.044 246 T CA 1.997 64.214 62.100 0.195 0.000 1.139 246 T CB -0.989 67.953 68.868 0.124 0.000 0.867 246 T HN 0.623 nan 8.240 nan 0.000 0.454 247 T N -3.271 111.340 114.554 0.097 0.000 3.098 247 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 247 T C 1.254 175.875 174.700 -0.132 0.000 1.145 247 T CA 0.274 62.361 62.100 -0.022 0.000 1.092 247 T CB -0.843 68.002 68.868 -0.038 0.000 0.908 247 T HN 0.641 nan 8.240 nan 0.000 0.526 248 W N 1.047 122.283 121.300 -0.107 0.000 3.290 248 W HA 0.491 5.150 4.660 -0.001 0.000 0.287 248 W C 0.107 176.528 176.519 -0.163 0.000 1.288 248 W CA -1.072 56.123 57.345 -0.251 0.000 1.725 248 W CB 0.001 28.991 29.460 -0.783 0.000 1.103 248 W HN 0.167 nan 8.180 nan 0.000 0.670 249 I N 1.916 122.469 120.570 -0.028 0.000 2.581 249 I HA -0.121 4.049 4.170 -0.001 0.000 0.285 249 I C 0.849 176.836 176.117 -0.217 0.000 1.129 249 I CA 0.742 61.852 61.300 -0.317 0.000 1.397 249 I CB 0.517 38.305 38.000 -0.353 0.000 1.399 249 I HN -0.077 nan 8.210 nan 0.000 0.537 250 L N 6.193 127.292 121.223 -0.207 0.000 2.766 250 L HA 0.272 4.612 4.340 -0.001 0.000 0.242 250 L C 0.208 177.028 176.870 -0.083 0.000 1.136 250 L CA 0.024 54.813 54.840 -0.085 0.000 0.933 250 L CB -0.293 41.787 42.059 0.034 0.000 1.241 250 L HN 0.592 nan 8.230 nan 0.000 0.522 251 N N 0.397 118.997 118.700 -0.167 0.000 2.361 251 N HA 0.234 4.973 4.740 -0.001 0.000 0.302 251 N C 0.312 175.754 175.510 -0.114 0.000 1.074 251 N CA -0.509 52.476 53.050 -0.109 0.000 0.850 251 N CB 2.405 40.832 38.487 -0.099 0.000 1.228 251 N HN 0.012 nan 8.380 nan 0.000 0.491 252 R N 1.133 121.594 120.500 -0.065 0.000 2.081 252 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 252 R C 1.165 177.431 176.300 -0.057 0.000 1.131 252 R CA 1.355 57.421 56.100 -0.056 0.000 0.960 252 R CB 0.174 30.454 30.300 -0.033 0.000 0.856 252 R HN 0.554 nan 8.270 nan 0.000 0.436 253 E N 0.124 120.296 120.200 -0.046 0.000 2.110 253 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 253 E C 2.014 178.596 176.600 -0.029 0.000 0.988 253 E CA 1.192 57.574 56.400 -0.031 0.000 0.804 253 E CB -0.022 29.666 29.700 -0.020 0.000 0.745 253 E HN 0.205 nan 8.360 nan 0.000 0.458 254 V N 1.380 121.257 119.914 -0.061 0.000 2.358 254 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 254 V C 2.489 178.511 176.094 -0.119 0.000 1.047 254 V CA 1.657 63.915 62.300 -0.071 0.000 1.035 254 V CB -0.902 30.774 31.823 -0.244 0.000 0.658 254 V HN 0.228 nan 8.190 nan 0.000 0.452 255 A N 0.233 122.969 122.820 -0.140 0.000 1.883 255 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 255 A C 1.997 179.525 177.584 -0.093 0.000 1.186 255 A CA 2.257 54.219 52.037 -0.125 0.000 0.624 255 A CB -0.799 18.139 19.000 -0.105 0.000 0.822 255 A HN 0.527 nan 8.150 nan 0.000 0.444 256 D N -0.290 120.071 120.400 -0.065 0.000 2.116 256 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 256 D C 1.945 178.218 176.300 -0.046 0.000 0.998 256 D CA 1.759 55.734 54.000 -0.043 0.000 0.836 256 D CB -0.450 40.335 40.800 -0.025 0.000 0.951 256 D HN 0.698 nan 8.370 nan 0.000 0.449 257 E N -0.538 119.631 120.200 -0.052 0.000 2.106 257 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 257 E C 1.929 178.440 176.600 -0.148 0.000 0.984 257 E CA 0.597 56.961 56.400 -0.059 0.000 0.806 257 E CB -0.071 29.630 29.700 0.002 0.000 0.750 257 E HN 0.122 nan 8.360 nan 0.000 0.458 258 M N 0.637 120.102 119.600 -0.224 0.000 2.132 258 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 258 M C 2.068 178.272 176.300 -0.160 0.000 1.065 258 M CA 1.298 56.411 55.300 -0.312 0.000 1.122 258 M CB -0.119 32.271 32.600 -0.351 0.000 1.365 258 M HN -0.064 nan 8.290 nan 0.000 0.411 259 V N 0.279 120.134 119.914 -0.099 0.000 2.332 259 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 259 V C 2.502 178.594 176.094 -0.003 0.000 1.055 259 V CA 2.225 64.499 62.300 -0.044 0.000 1.038 259 V CB -1.020 30.782 31.823 -0.036 0.000 0.651 259 V HN 0.622 nan 8.190 nan 0.000 0.450 260 Q N -0.834 118.969 119.800 0.005 0.000 2.084 260 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 260 Q C 2.281 178.353 176.000 0.119 0.000 0.978 260 Q CA 1.834 57.682 55.803 0.076 0.000 0.844 260 Q CB -0.085 28.674 28.738 0.034 0.000 0.898 260 Q HN 0.574 nan 8.270 nan 0.000 0.426 261 M N -0.683 118.941 119.600 0.040 0.000 2.229 261 M HA -0.104 4.376 4.480 -0.001 0.000 0.264 261 M C 1.356 177.805 176.300 0.250 0.000 1.063 261 M CA 0.944 56.320 55.300 0.127 0.000 1.114 261 M CB 0.220 32.813 32.600 -0.012 0.000 1.387 261 M HN 0.198 nan 8.290 nan 0.000 0.420 262 M N -0.002 119.672 119.600 0.123 0.000 2.431 262 M HA 0.202 4.681 4.480 -0.001 0.000 0.237 262 M C -0.064 176.297 176.300 0.103 0.000 1.130 262 M CA -0.267 55.108 55.300 0.124 0.000 1.002 262 M CB -1.037 31.600 32.600 0.062 0.000 1.524 262 M HN 0.141 nan 8.290 nan 0.000 0.482 263 L N 3.675 124.951 121.223 0.088 0.000 2.678 263 L HA -0.020 4.319 4.340 -0.001 0.000 0.285 263 L C -2.031 174.837 176.870 -0.004 0.000 1.233 263 L CA -0.227 54.592 54.840 -0.035 0.000 0.920 263 L CB -0.127 41.762 42.059 -0.284 0.000 1.176 263 L HN 0.021 nan 8.230 nan 0.000 0.495 264 P HA 0.213 nan 4.420 nan 0.000 0.270 264 P C 0.150 177.458 177.300 0.014 0.000 1.223 264 P CA 0.629 63.733 63.100 0.007 0.000 0.785 264 P CB 0.494 32.190 31.700 -0.007 0.000 0.923 265 G N 1.037 109.856 108.800 0.032 0.000 2.272 265 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.280 265 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.280 265 G C 0.408 175.387 174.900 0.132 0.000 1.067 265 G CA -0.223 44.903 45.100 0.043 0.000 0.902 265 G HN 0.498 nan 8.290 nan 0.000 0.500 266 Q N -0.463 119.438 119.800 0.169 0.000 2.189 266 Q HA 0.216 4.555 4.340 -0.001 0.000 0.223 266 Q C 0.923 177.081 176.000 0.263 0.000 0.828 266 Q CA 0.425 56.442 55.803 0.357 0.000 0.967 266 Q CB 0.300 29.299 28.738 0.434 0.000 1.139 266 Q HN 0.861 nan 8.270 nan 0.000 0.497 267 E N 0.283 120.486 120.200 0.004 0.000 2.476 267 E HA -0.244 4.105 4.350 -0.001 0.000 0.251 267 E C 0.612 177.246 176.600 0.057 0.000 1.130 267 E CA 0.126 56.479 56.400 -0.079 0.000 0.736 267 E CB -1.469 28.024 29.700 -0.345 0.000 1.298 267 E HN 0.233 nan 8.360 nan 0.000 0.400 268 I N 1.391 122.009 120.570 0.080 0.000 2.264 268 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 268 I C 1.965 178.128 176.117 0.076 0.000 1.111 268 I CA 2.316 63.660 61.300 0.073 0.000 1.382 268 I CB 0.090 38.123 38.000 0.055 0.000 1.060 268 I HN 0.286 nan 8.210 nan 0.000 0.418 269 D N -1.156 119.274 120.400 0.050 0.000 2.431 269 D HA 0.003 4.643 4.640 -0.001 0.000 0.213 269 D C 0.814 177.137 176.300 0.038 0.000 1.130 269 D CA -0.177 53.847 54.000 0.040 0.000 0.834 269 D CB -0.294 40.517 40.800 0.019 0.000 0.985 269 D HN 0.032 nan 8.370 nan 0.000 0.504 270 K N 1.111 121.530 120.400 0.032 0.000 2.355 270 K HA 0.400 4.719 4.320 -0.001 0.000 0.270 270 K C -0.476 176.153 176.600 0.048 0.000 1.003 270 K CA -0.255 56.038 56.287 0.011 0.000 0.957 270 K CB 1.086 33.567 32.500 -0.032 0.000 0.939 270 K HN 0.124 nan 8.250 nan 0.000 0.482 271 A N 3.889 126.724 122.820 0.025 0.000 2.289 271 A HA 0.257 4.576 4.320 -0.001 0.000 0.298 271 A C -0.838 176.766 177.584 0.035 0.000 1.208 271 A CA -0.269 51.794 52.037 0.044 0.000 0.845 271 A CB 0.253 19.244 19.000 -0.016 0.000 1.125 271 A HN 0.918 nan 8.150 nan 0.000 0.517 272 D N 0.955 121.429 120.400 0.123 0.000 3.830 272 D HA -0.117 4.523 4.640 -0.001 0.000 0.247 272 D C -0.259 176.200 176.300 0.266 0.000 1.073 272 D CA 1.529 55.641 54.000 0.187 0.000 1.116 272 D CB -1.122 39.612 40.800 -0.110 0.000 0.909 272 D HN 0.701 nan 8.370 nan 0.000 0.418 273 S N -0.123 115.690 115.700 0.190 0.000 2.651 273 S HA 0.535 5.004 4.470 -0.001 0.000 0.279 273 S C 0.403 175.131 174.600 0.214 0.000 1.148 273 S CA -0.663 57.618 58.200 0.135 0.000 0.837 273 S CB 1.300 64.586 63.200 0.144 0.000 1.138 273 S HN 0.163 nan 8.310 nan 0.000 0.478 274 Y N 1.454 122.011 120.300 0.427 0.000 2.337 274 Y HA 0.052 4.601 4.550 -0.001 0.000 0.293 274 Y C 2.510 178.670 175.900 0.434 0.000 1.123 274 Y CA 1.034 59.415 58.100 0.468 0.000 1.201 274 Y CB -0.256 38.393 38.460 0.314 0.000 1.011 274 Y HN 0.638 nan 8.280 nan 0.000 0.545 275 M N 1.076 121.003 119.600 0.545 0.000 2.103 275 M HA -0.225 4.254 4.480 -0.001 0.000 0.255 275 M C -1.023 175.298 176.300 0.036 0.000 1.074 275 M CA 2.265 57.762 55.300 0.328 0.000 1.090 275 M CB -1.633 31.207 32.600 0.400 0.000 1.325 275 M HN 0.058 nan 8.290 nan 0.000 0.403 276 P HA -0.145 nan 4.420 nan 0.000 0.219 276 P C -0.073 176.786 177.300 -0.736 0.000 1.146 276 P CA 1.476 63.984 63.100 -0.987 0.000 0.808 276 P CB -0.330 30.276 31.700 -1.823 0.000 0.779 277 Y N -0.914 119.291 120.300 -0.157 0.000 2.781 277 Y HA 0.264 4.814 4.550 -0.001 0.000 0.326 277 Y C 1.660 177.497 175.900 -0.106 0.000 1.019 277 Y CA -0.702 57.271 58.100 -0.212 0.000 1.372 277 Y CB -0.932 37.227 38.460 -0.503 0.000 1.260 277 Y HN -0.114 nan 8.280 nan 0.000 0.546 278 L N -2.623 118.636 121.223 0.060 0.000 2.275 278 L HA -0.030 4.309 4.340 -0.001 0.000 0.215 278 L C 1.221 178.072 176.870 -0.032 0.000 1.119 278 L CA 1.405 56.268 54.840 0.038 0.000 0.790 278 L CB -0.129 41.954 42.059 0.040 0.000 0.919 278 L HN 0.211 nan 8.230 nan 0.000 0.443 279 I N 0.695 121.251 120.570 -0.023 0.000 2.556 279 I HA -0.079 4.090 4.170 -0.001 0.000 0.251 279 I C 2.051 178.164 176.117 -0.006 0.000 1.105 279 I CA 1.018 62.313 61.300 -0.007 0.000 1.436 279 I CB -0.355 37.682 38.000 0.062 0.000 1.139 279 I HN 0.151 nan 8.210 nan 0.000 0.438 280 D N 0.263 120.635 120.400 -0.046 0.000 2.182 280 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 280 D C 1.931 178.129 176.300 -0.170 0.000 0.986 280 D CA 1.593 55.504 54.000 -0.148 0.000 0.847 280 D CB -0.171 40.460 40.800 -0.283 0.000 0.942 280 D HN 0.340 nan 8.370 nan 0.000 0.467 281 F N -0.207 119.698 119.950 -0.075 0.000 2.797 281 F HA 0.179 4.705 4.527 -0.001 0.000 0.302 281 F C 1.733 177.370 175.800 -0.272 0.000 1.130 281 F CA -0.115 57.780 58.000 -0.175 0.000 1.387 281 F CB 0.454 39.328 39.000 -0.211 0.000 1.107 281 F HN -0.023 nan 8.300 nan 0.000 0.577 282 G N 1.108 109.878 108.800 -0.051 0.000 2.179 282 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 282 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 282 G C 0.901 175.601 174.900 -0.334 0.000 1.010 282 G CA 0.413 45.440 45.100 -0.122 0.000 0.736 282 G HN 0.444 nan 8.290 nan 0.000 0.513 283 L N -0.680 120.275 121.223 -0.448 0.000 2.376 283 L HA 0.277 4.616 4.340 -0.001 0.000 0.219 283 L C 1.381 178.091 176.870 -0.267 0.000 1.133 283 L CA 1.261 55.695 54.840 -0.677 0.000 0.816 283 L CB -0.034 41.716 42.059 -0.515 0.000 0.933 283 L HN 0.385 nan 8.230 nan 0.000 0.449 284 S N -1.433 114.167 115.700 -0.168 0.000 2.537 284 S HA 0.333 4.802 4.470 -0.001 0.000 0.270 284 S C 0.410 174.951 174.600 -0.099 0.000 1.142 284 S CA -0.210 57.916 58.200 -0.124 0.000 0.870 284 S CB 1.806 64.904 63.200 -0.170 0.000 1.112 284 S HN 0.140 nan 8.310 nan 0.000 0.466 285 S N 2.328 117.987 115.700 -0.069 0.000 2.540 285 S HA 0.425 4.895 4.470 -0.001 0.000 0.222 285 S C -0.114 174.492 174.600 0.010 0.000 1.008 285 S CA -0.307 57.896 58.200 0.005 0.000 0.939 285 S CB -0.004 63.224 63.200 0.047 0.000 0.865 285 S HN 0.490 nan 8.310 nan 0.000 0.499 286 K N 2.201 122.495 120.400 -0.177 0.000 2.664 286 K HA 0.337 4.656 4.320 -0.001 0.000 0.234 286 K C -1.202 174.996 176.600 -0.670 0.000 0.980 286 K CA -0.001 56.118 56.287 -0.280 0.000 0.996 286 K CB 1.693 34.169 32.500 -0.040 0.000 1.190 286 K HN 0.178 nan 8.250 nan 0.000 0.479 287 S N 2.953 117.766 115.700 -1.479 0.000 2.510 287 S HA 0.184 4.653 4.470 -0.001 0.000 0.279 287 S C -1.603 172.532 174.600 -0.774 0.000 1.284 287 S CA -1.095 56.397 58.200 -1.179 0.000 1.059 287 S CB 0.582 62.776 63.200 -1.677 0.000 0.901 287 S HN 0.243 nan 8.310 nan 0.000 0.491 288 P HA 0.060 nan 4.420 nan 0.000 0.237 288 P C -0.451 176.397 177.300 -0.752 0.000 1.178 288 P CA 0.747 63.309 63.100 -0.897 0.000 0.766 288 P CB -0.034 30.824 31.700 -1.403 0.000 0.876 289 Y N -3.835 116.399 120.300 -0.110 0.000 2.584 289 Y HA 0.237 4.786 4.550 -0.001 0.000 0.254 289 Y C 0.805 176.799 175.900 0.156 0.000 1.177 289 Y CA -1.241 56.881 58.100 0.037 0.000 1.216 289 Y CB -0.538 37.955 38.460 0.055 0.000 1.172 289 Y HN -0.119 nan 8.280 nan 0.000 0.529 290 W N 1.261 122.630 121.300 0.114 0.000 2.170 290 W HA 0.114 4.774 4.660 -0.001 0.000 0.336 290 W C 1.421 177.999 176.519 0.099 0.000 1.283 290 W CA -0.368 57.032 57.345 0.093 0.000 1.224 290 W CB 0.865 30.344 29.460 0.032 0.000 1.132 290 W HN -0.006 nan 8.180 nan 0.000 0.571 291 S N 1.542 117.425 115.700 0.306 0.000 2.368 291 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 291 S C 1.900 176.534 174.600 0.056 0.000 1.030 291 S CA 1.711 59.990 58.200 0.133 0.000 0.999 291 S CB -0.648 62.466 63.200 -0.144 0.000 0.844 291 S HN 0.507 nan 8.310 nan 0.000 0.459 292 V N 0.014 119.934 119.914 0.010 0.000 2.594 292 V HA -0.019 4.101 4.120 -0.001 0.000 0.253 292 V C 1.642 177.775 176.094 0.064 0.000 1.069 292 V CA 1.336 63.620 62.300 -0.027 0.000 1.082 292 V CB -0.552 31.181 31.823 -0.149 0.000 0.680 292 V HN 0.238 nan 8.190 nan 0.000 0.469 293 K N 0.806 121.303 120.400 0.163 0.000 2.393 293 K HA 0.205 4.524 4.320 -0.001 0.000 0.193 293 K C 0.256 176.930 176.600 0.123 0.000 1.026 293 K CA 0.196 56.569 56.287 0.143 0.000 1.064 293 K CB 0.002 32.604 32.500 0.169 0.000 0.833 293 K HN 0.558 nan 8.250 nan 0.000 0.521 294 N N 1.069 119.873 118.700 0.173 0.000 2.679 294 N HA 0.141 4.880 4.740 -0.001 0.000 0.302 294 N C -2.377 173.305 175.510 0.286 0.000 1.941 294 N CA -1.094 52.093 53.050 0.228 0.000 0.875 294 N CB 1.465 40.132 38.487 0.301 0.000 1.278 294 N HN -0.085 nan 8.380 nan 0.000 0.490 295 P HA -0.021 nan 4.420 nan 0.000 0.217 295 P C 1.382 178.834 177.300 0.252 0.000 1.151 295 P CA 0.905 64.116 63.100 0.185 0.000 0.828 295 P CB 0.499 32.240 31.700 0.069 0.000 0.788 296 A N -0.607 122.334 122.820 0.202 0.000 1.873 296 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 296 A C 2.138 179.950 177.584 0.380 0.000 1.186 296 A CA 1.423 53.594 52.037 0.225 0.000 0.616 296 A CB -1.890 17.182 19.000 0.121 0.000 0.823 296 A HN 0.163 nan 8.150 nan 0.000 0.442 297 F N 0.211 120.306 119.950 0.242 0.000 2.171 297 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 297 F C 2.123 178.162 175.800 0.399 0.000 1.090 297 F CA 2.199 60.398 58.000 0.331 0.000 1.293 297 F CB -0.527 38.598 39.000 0.209 0.000 1.013 297 F HN 0.501 nan 8.300 nan 0.000 0.486 298 H N -0.841 118.356 119.070 0.211 0.000 2.321 298 H HA -0.214 4.341 4.556 -0.001 0.000 0.300 298 H C 2.080 177.456 175.328 0.079 0.000 1.087 298 H CA 2.501 58.604 56.048 0.091 0.000 1.319 298 H CB -0.748 29.122 29.762 0.180 0.000 1.379 298 H HN 0.345 nan 8.280 nan 0.000 0.501 299 F N -0.471 119.532 119.950 0.088 0.000 2.060 299 F HA -0.158 4.368 4.527 -0.001 0.000 0.295 299 F C 2.300 178.106 175.800 0.011 0.000 1.120 299 F CA 1.875 59.891 58.000 0.026 0.000 1.205 299 F CB -0.937 38.112 39.000 0.082 0.000 0.986 299 F HN 0.369 nan 8.300 nan 0.000 0.470 300 W N 1.387 122.696 121.300 0.016 0.000 2.317 300 W HA -0.124 4.536 4.660 -0.001 0.000 0.318 300 W C 2.351 178.752 176.519 -0.196 0.000 1.227 300 W CA 2.617 59.927 57.345 -0.059 0.000 1.269 300 W CB -1.077 28.440 29.460 0.094 0.000 1.155 300 W HN 0.111 nan 8.180 nan 0.000 0.484 301 G N -0.506 108.068 108.800 -0.377 0.000 2.418 301 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 301 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 301 G C 1.352 175.908 174.900 -0.574 0.000 1.158 301 G CA 1.229 45.883 45.100 -0.742 0.000 0.771 301 G HN 0.375 nan 8.290 nan 0.000 0.545 302 Q N -0.667 118.839 119.800 -0.491 0.000 2.137 302 Q HA 0.111 4.450 4.340 -0.001 0.000 0.198 302 Q C 2.339 178.116 176.000 -0.373 0.000 0.960 302 Q CA 0.591 56.155 55.803 -0.400 0.000 0.847 302 Q CB -0.293 28.151 28.738 -0.490 0.000 0.915 302 Q HN 0.398 nan 8.270 nan 0.000 0.448 303 L N -0.358 120.579 121.223 -0.477 0.000 2.056 303 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 303 L C 1.865 178.542 176.870 -0.321 0.000 1.078 303 L CA 2.080 56.680 54.840 -0.400 0.000 0.749 303 L CB -0.966 40.767 42.059 -0.544 0.000 0.901 303 L HN 0.183 nan 8.230 nan 0.000 0.433 304 T N 0.055 114.336 114.554 -0.455 0.000 2.708 304 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 304 T C 1.938 176.387 174.700 -0.418 0.000 1.037 304 T CA 1.443 63.251 62.100 -0.487 0.000 1.146 304 T CB -0.648 67.777 68.868 -0.740 0.000 0.865 304 T HN 0.525 nan 8.240 nan 0.000 0.435 305 A N 1.615 124.202 122.820 -0.389 0.000 1.883 305 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 305 A C 2.317 179.789 177.584 -0.186 0.000 1.186 305 A CA 1.236 53.101 52.037 -0.287 0.000 0.624 305 A CB -1.002 17.895 19.000 -0.172 0.000 0.822 305 A HN 0.453 nan 8.150 nan 0.000 0.444 306 L N -0.484 120.645 121.223 -0.157 0.000 2.013 306 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 306 L C 2.398 179.203 176.870 -0.109 0.000 1.073 306 L CA 1.968 56.746 54.840 -0.104 0.000 0.753 306 L CB -0.468 41.540 42.059 -0.085 0.000 0.890 306 L HN 0.456 nan 8.230 nan 0.000 0.432 307 L N -0.480 120.665 121.223 -0.129 0.000 2.362 307 L HA -0.163 4.177 4.340 -0.001 0.000 0.219 307 L C 1.611 178.418 176.870 -0.104 0.000 1.134 307 L CA 0.461 55.236 54.840 -0.108 0.000 0.807 307 L CB -0.145 41.859 42.059 -0.091 0.000 0.927 307 L HN 0.295 nan 8.230 nan 0.000 0.447 308 L N 0.475 121.603 121.223 -0.158 0.000 2.912 308 L HA 0.224 4.563 4.340 -0.001 0.000 0.240 308 L C 0.131 176.916 176.870 -0.140 0.000 1.262 308 L CA -0.364 54.379 54.840 -0.162 0.000 1.058 308 L CB 0.004 41.907 42.059 -0.259 0.000 1.383 308 L HN 0.227 nan 8.230 nan 0.000 0.512 309 R N -1.280 119.150 120.500 -0.117 0.000 3.532 309 R HA -0.140 4.199 4.340 -0.001 0.000 0.284 309 R C 0.251 176.513 176.300 -0.063 0.000 1.140 309 R CA 0.404 56.450 56.100 -0.091 0.000 0.768 309 R CB -2.639 27.607 30.300 -0.090 0.000 1.252 309 R HN 0.317 nan 8.270 nan 0.000 0.454 310 S N 0.490 116.161 115.700 -0.050 0.000 2.549 310 S HA 0.223 4.693 4.470 -0.001 0.000 0.279 310 S C 1.746 176.350 174.600 0.007 0.000 1.321 310 S CA 0.463 58.675 58.200 0.020 0.000 1.054 310 S CB 1.081 64.338 63.200 0.094 0.000 0.899 310 S HN 0.435 nan 8.310 nan 0.000 0.497 311 T N 3.089 117.653 114.554 0.017 0.000 3.043 311 T HA 0.118 4.467 4.350 -0.001 0.000 0.263 311 T C 1.580 176.262 174.700 -0.030 0.000 1.094 311 T CA 0.211 62.305 62.100 -0.010 0.000 1.127 311 T CB -0.027 68.836 68.868 -0.008 0.000 0.905 311 T HN 0.614 nan 8.240 nan 0.000 0.490 312 R N 0.938 121.402 120.500 -0.059 0.000 2.090 312 R HA 0.389 4.728 4.340 -0.001 0.000 0.219 312 R C 2.914 179.161 176.300 -0.089 0.000 1.100 312 R CA 0.905 56.936 56.100 -0.115 0.000 0.991 312 R CB -0.593 29.543 30.300 -0.273 0.000 0.893 312 R HN 0.457 nan 8.270 nan 0.000 0.443 313 A N 1.934 124.708 122.820 -0.076 0.000 2.131 313 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 313 A C 1.992 179.551 177.584 -0.042 0.000 1.158 313 A CA 0.993 52.987 52.037 -0.072 0.000 0.665 313 A CB -0.409 18.546 19.000 -0.075 0.000 0.795 313 A HN 0.245 nan 8.150 nan 0.000 0.460 314 R N -0.085 120.400 120.500 -0.026 0.000 2.094 314 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 314 R C 0.581 176.888 176.300 0.011 0.000 1.137 314 R CA 1.539 57.635 56.100 -0.006 0.000 0.943 314 R CB -0.441 29.855 30.300 -0.006 0.000 0.850 314 R HN 0.425 nan 8.270 nan 0.000 0.433 315 N N 0.224 118.930 118.700 0.010 0.000 2.235 315 N HA 0.148 4.888 4.740 -0.001 0.000 0.209 315 N C -0.546 174.991 175.510 0.044 0.000 1.122 315 N CA 0.057 53.123 53.050 0.026 0.000 0.845 315 N CB 0.861 39.358 38.487 0.017 0.000 1.004 315 N HN 0.170 nan 8.380 nan 0.000 0.499 316 A N 0.882 123.731 122.820 0.048 0.000 2.462 316 A HA 0.144 4.463 4.320 -0.001 0.000 0.243 316 A C 0.826 178.509 177.584 0.166 0.000 1.076 316 A CA -0.357 51.745 52.037 0.109 0.000 0.773 316 A CB 0.499 19.534 19.000 0.058 0.000 1.010 316 A HN 0.222 nan 8.150 nan 0.000 0.493 317 R N 1.362 121.992 120.500 0.216 0.000 2.585 317 R HA 0.006 4.346 4.340 -0.001 0.000 0.275 317 R C 0.158 176.613 176.300 0.259 0.000 1.018 317 R CA 0.210 56.416 56.100 0.177 0.000 1.072 317 R CB 0.268 30.620 30.300 0.087 0.000 0.953 317 R HN 0.856 nan 8.270 nan 0.000 0.419 318 Q N 6.059 125.984 119.800 0.209 0.000 2.337 318 Q HA 0.259 4.598 4.340 -0.001 0.000 0.255 318 Q C -2.211 173.914 176.000 0.210 0.000 0.997 318 Q CA -1.946 54.015 55.803 0.262 0.000 0.925 318 Q CB 1.194 30.055 28.738 0.205 0.000 1.212 318 Q HN 0.367 nan 8.270 nan 0.000 0.436 319 P HA 0.080 nan 4.420 nan 0.000 0.272 319 P C -1.045 176.318 177.300 0.104 0.000 1.230 319 P CA -0.176 62.996 63.100 0.120 0.000 0.788 319 P CB 0.722 32.488 31.700 0.110 0.000 0.949 320 D N 0.542 120.974 120.400 0.054 0.000 2.388 320 D HA 0.104 4.743 4.640 -0.001 0.000 0.254 320 D C -0.017 176.251 176.300 -0.054 0.000 1.111 320 D CA 0.085 54.119 54.000 0.058 0.000 0.993 320 D CB 0.091 40.916 40.800 0.042 0.000 1.118 320 D HN 0.390 nan 8.370 nan 0.000 0.502 321 D N 0.039 120.400 120.400 -0.066 0.000 2.697 321 D HA -0.165 4.474 4.640 -0.001 0.000 0.238 321 D C -0.121 176.042 176.300 -0.227 0.000 1.152 321 D CA 0.716 54.646 54.000 -0.118 0.000 0.666 321 D CB -1.404 39.362 40.800 -0.057 0.000 1.037 321 D HN 0.405 nan 8.370 nan 0.000 0.423 322 I N -3.304 116.977 120.570 -0.482 0.000 2.969 322 I HA 0.395 4.565 4.170 -0.001 0.000 0.307 322 I C 0.226 175.916 176.117 -0.711 0.000 1.149 322 I CA -1.262 59.718 61.300 -0.533 0.000 1.008 322 I CB 1.860 39.533 38.000 -0.546 0.000 1.232 322 I HN -0.185 nan 8.210 nan 0.000 0.435 323 E N 2.803 122.759 120.200 -0.406 0.000 1.802 323 E HA 0.125 4.474 4.350 -0.001 0.000 0.265 323 E C -0.529 175.935 176.600 -0.227 0.000 1.168 323 E CA -0.416 55.833 56.400 -0.252 0.000 1.033 323 E CB -0.197 29.449 29.700 -0.089 0.000 1.095 323 E HN 0.660 nan 8.360 nan 0.000 0.436 324 Y N 2.020 122.221 120.300 -0.164 0.000 2.165 324 Y HA -0.299 4.250 4.550 -0.001 0.000 0.286 324 Y C 3.036 178.993 175.900 0.095 0.000 1.155 324 Y CA 1.917 59.885 58.100 -0.219 0.000 1.164 324 Y CB -0.825 37.503 38.460 -0.220 0.000 0.978 324 Y HN 0.573 nan 8.280 nan 0.000 0.513 325 T N -3.675 111.042 114.554 0.272 0.000 2.746 325 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 325 T C 2.062 176.913 174.700 0.252 0.000 1.039 325 T CA 1.573 63.829 62.100 0.260 0.000 1.142 325 T CB -0.771 68.210 68.868 0.188 0.000 0.866 325 T HN 0.228 nan 8.240 nan 0.000 0.444 326 S N 1.516 117.335 115.700 0.199 0.000 2.387 326 S HA 0.200 4.669 4.470 -0.001 0.000 0.226 326 S C 1.947 176.700 174.600 0.256 0.000 1.026 326 S CA 0.876 59.194 58.200 0.196 0.000 0.972 326 S CB -0.459 62.818 63.200 0.128 0.000 0.814 326 S HN 0.444 nan 8.310 nan 0.000 0.477 327 L N 1.008 122.410 121.223 0.299 0.000 2.217 327 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 327 L C 2.526 179.713 176.870 0.528 0.000 1.107 327 L CA 0.951 56.055 54.840 0.441 0.000 0.783 327 L CB -1.033 41.347 42.059 0.535 0.000 0.919 327 L HN 0.269 nan 8.230 nan 0.000 0.442 328 T N -1.119 113.750 114.554 0.525 0.000 2.737 328 T HA -0.159 4.190 4.350 -0.001 0.000 0.265 328 T C 1.951 176.900 174.700 0.414 0.000 1.038 328 T CA 1.911 64.316 62.100 0.508 0.000 1.144 328 T CB -0.313 68.889 68.868 0.556 0.000 0.866 328 T HN 0.320 nan 8.240 nan 0.000 0.434 329 T N 2.277 117.046 114.554 0.358 0.000 2.684 329 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 329 T C 2.416 177.251 174.700 0.225 0.000 1.036 329 T CA 1.301 63.576 62.100 0.292 0.000 1.148 329 T CB -0.663 68.385 68.868 0.299 0.000 0.863 329 T HN 0.434 nan 8.240 nan 0.000 0.436 330 A N 1.391 124.382 122.820 0.285 0.000 1.908 330 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 330 A C 2.641 180.483 177.584 0.429 0.000 1.181 330 A CA 1.943 54.186 52.037 0.343 0.000 0.627 330 A CB -1.378 17.852 19.000 0.384 0.000 0.818 330 A HN 0.528 nan 8.150 nan 0.000 0.445 331 G N -0.445 108.591 108.800 0.393 0.000 2.402 331 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.216 331 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.216 331 G C 1.471 176.402 174.900 0.051 0.000 1.162 331 G CA 1.114 46.300 45.100 0.144 0.000 0.777 331 G HN 0.463 nan 8.290 nan 0.000 0.539 332 L N 0.165 121.457 121.223 0.114 0.000 2.017 332 L HA 0.079 4.418 4.340 -0.001 0.000 0.208 332 L C 2.531 179.392 176.870 -0.015 0.000 1.073 332 L CA 1.486 56.343 54.840 0.027 0.000 0.745 332 L CB -0.637 41.475 42.059 0.089 0.000 0.894 332 L HN 0.184 nan 8.230 nan 0.000 0.432 333 L N -1.604 119.627 121.223 0.013 0.000 2.046 333 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 333 L C 2.371 179.189 176.870 -0.086 0.000 1.077 333 L CA 1.779 56.614 54.840 -0.008 0.000 0.747 333 L CB -1.005 40.999 42.059 -0.091 0.000 0.896 333 L HN 0.450 nan 8.230 nan 0.000 0.432 334 Y N 0.215 120.355 120.300 -0.267 0.000 2.163 334 Y HA -0.112 4.437 4.550 -0.001 0.000 0.288 334 Y C 2.391 177.857 175.900 -0.725 0.000 1.136 334 Y CA 1.237 58.897 58.100 -0.735 0.000 1.147 334 Y CB -0.941 37.256 38.460 -0.439 0.000 0.987 334 Y HN 0.234 nan 8.280 nan 0.000 0.509 335 A N -0.636 121.891 122.820 -0.488 0.000 1.902 335 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 335 A C 2.218 179.469 177.584 -0.556 0.000 1.181 335 A CA 1.648 53.371 52.037 -0.523 0.000 0.623 335 A CB -1.630 17.189 19.000 -0.301 0.000 0.818 335 A HN 0.626 nan 8.150 nan 0.000 0.443 336 Y N 0.627 120.540 120.300 -0.646 0.000 2.224 336 Y HA -0.099 4.450 4.550 -0.001 0.000 0.289 336 Y C 2.608 178.034 175.900 -0.790 0.000 1.146 336 Y CA 1.091 58.712 58.100 -0.798 0.000 1.182 336 Y CB -0.400 37.783 38.460 -0.462 0.000 0.983 336 Y HN 0.318 nan 8.280 nan 0.000 0.524 337 A N -0.931 121.322 122.820 -0.945 0.000 1.873 337 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 337 A C 2.333 179.426 177.584 -0.819 0.000 1.186 337 A CA 1.886 53.068 52.037 -1.424 0.000 0.616 337 A CB -1.241 16.655 19.000 -1.839 0.000 0.823 337 A HN 0.292 nan 8.150 nan 0.000 0.442 338 V N -0.087 119.388 119.914 -0.731 0.000 2.358 338 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 338 V C 2.800 178.645 176.094 -0.415 0.000 1.047 338 V CA 1.958 63.941 62.300 -0.529 0.000 1.035 338 V CB -1.362 30.094 31.823 -0.611 0.000 0.658 338 V HN 0.607 nan 8.190 nan 0.000 0.452 339 G N -0.826 107.684 108.800 -0.483 0.000 2.422 339 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 339 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 339 G C 1.814 176.511 174.900 -0.338 0.000 1.140 339 G CA 1.126 46.019 45.100 -0.345 0.000 0.775 339 G HN 0.518 nan 8.290 nan 0.000 0.545 340 S N 0.194 115.588 115.700 -0.511 0.000 2.395 340 S HA 0.017 4.486 4.470 -0.001 0.000 0.225 340 S C 1.461 175.951 174.600 -0.182 0.000 1.027 340 S CA 0.913 58.887 58.200 -0.376 0.000 0.965 340 S CB -0.007 62.902 63.200 -0.486 0.000 0.812 340 S HN 0.494 nan 8.310 nan 0.000 0.482 341 S N 1.549 117.157 115.700 -0.153 0.000 2.528 341 S HA 0.781 5.250 4.470 -0.001 0.000 0.303 341 S C -0.221 174.331 174.600 -0.079 0.000 1.123 341 S CA -0.912 57.249 58.200 -0.065 0.000 1.138 341 S CB 1.072 64.289 63.200 0.028 0.000 0.984 341 S HN 0.366 nan 8.310 nan 0.000 0.474 342 A N 2.982 125.760 122.820 -0.069 0.000 2.346 342 A HA 0.369 4.689 4.320 -0.001 0.000 0.252 342 A C 0.986 178.545 177.584 -0.042 0.000 1.089 342 A CA -0.464 51.535 52.037 -0.063 0.000 0.797 342 A CB 0.043 19.011 19.000 -0.053 0.000 1.047 342 A HN 0.776 nan 8.150 nan 0.000 0.494 343 D N 0.147 120.522 120.400 -0.041 0.000 2.157 343 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 343 D C 0.384 176.671 176.300 -0.021 0.000 0.995 343 D CA 1.202 55.185 54.000 -0.028 0.000 0.860 343 D CB -0.343 40.438 40.800 -0.031 0.000 1.016 343 D HN 0.405 nan 8.370 nan 0.000 0.452 344 L N 0.164 121.374 121.223 -0.022 0.000 3.389 344 L HA -0.171 4.168 4.340 -0.001 0.000 0.644 344 L C -0.560 176.301 176.870 -0.014 0.000 1.039 344 L CA 0.220 55.049 54.840 -0.017 0.000 1.211 344 L CB -1.903 40.145 42.059 -0.019 0.000 1.459 344 L HN 0.381 nan 8.230 nan 0.000 0.785 345 A N 3.626 126.436 122.820 -0.016 0.000 2.589 345 A HA 0.555 4.874 4.320 -0.001 0.000 0.296 345 A C -0.258 177.312 177.584 -0.023 0.000 1.062 345 A CA -0.570 51.457 52.037 -0.017 0.000 0.686 345 A CB 1.576 20.565 19.000 -0.018 0.000 1.282 345 A HN 0.549 nan 8.150 nan 0.000 0.404 346 Q N 0.593 120.380 119.800 -0.021 0.000 2.330 346 Q HA 0.202 4.541 4.340 -0.001 0.000 0.279 346 Q C 0.194 176.151 176.000 -0.072 0.000 1.024 346 Q CA 0.187 55.976 55.803 -0.023 0.000 0.900 346 Q CB 0.588 29.318 28.738 -0.013 0.000 1.221 346 Q HN 0.687 nan 8.270 nan 0.000 0.396 347 Q N 2.930 122.666 119.800 -0.107 0.000 2.442 347 Q HA 0.186 4.525 4.340 -0.001 0.000 0.228 347 Q C -0.476 175.149 176.000 -0.624 0.000 0.902 347 Q CA 0.733 56.316 55.803 -0.368 0.000 0.933 347 Q CB 0.781 29.274 28.738 -0.408 0.000 1.071 347 Q HN 0.522 nan 8.270 nan 0.000 0.562 348 F N 0.395 120.346 119.950 0.002 0.000 2.588 348 F HA 0.489 5.016 4.527 -0.001 0.000 0.314 348 F C -0.045 175.756 175.800 0.002 0.000 1.069 348 F CA -1.259 56.743 58.000 0.003 0.000 0.931 348 F CB 1.750 40.749 39.000 -0.000 0.000 1.260 348 F HN -0.017 nan 8.300 nan 0.000 0.465 349 C N 0.027 119.445 119.300 0.196 0.000 2.994 349 C HA 0.833 5.293 4.460 -0.001 0.000 0.305 349 C C 0.183 175.227 174.990 0.089 0.000 1.251 349 C CA -0.480 58.603 59.018 0.108 0.000 1.478 349 C CB 1.047 28.828 27.740 0.069 0.000 1.922 349 C HN 0.724 nan 8.230 nan 0.000 0.472 350 V N 1.958 121.905 119.914 0.056 0.000 2.627 350 V HA 0.367 4.486 4.120 -0.001 0.000 0.239 350 V C 1.936 178.048 176.094 0.031 0.000 1.077 350 V CA 1.947 64.270 62.300 0.038 0.000 1.103 350 V CB -0.139 31.697 31.823 0.023 0.000 0.802 350 V HN 1.173 nan 8.190 nan 0.000 0.482 351 G N 0.336 109.151 108.800 0.026 0.000 2.849 351 G HA2 0.133 4.092 3.960 -0.001 0.000 0.202 351 G HA3 0.133 4.092 3.960 -0.001 0.000 0.202 351 G C -0.047 174.869 174.900 0.026 0.000 1.138 351 G CA 0.556 45.670 45.100 0.023 0.000 0.692 351 G HN 0.541 nan 8.290 nan 0.000 0.786 352 D N 0.726 121.135 120.400 0.015 0.000 2.340 352 D HA 0.481 5.120 4.640 -0.001 0.000 0.240 352 D C -0.909 175.384 176.300 -0.010 0.000 1.001 352 D CA -0.743 53.259 54.000 0.003 0.000 0.888 352 D CB 1.740 42.528 40.800 -0.019 0.000 1.310 352 D HN 0.358 nan 8.370 nan 0.000 0.474 353 N N -0.698 117.982 118.700 -0.033 0.000 2.284 353 N HA 0.278 5.017 4.740 -0.001 0.000 0.289 353 N C -0.997 174.353 175.510 -0.267 0.000 1.179 353 N CA -1.046 51.965 53.050 -0.066 0.000 0.774 353 N CB 2.530 41.033 38.487 0.027 0.000 1.548 353 N HN 0.296 nan 8.380 nan 0.000 0.473 354 K N 0.774 121.027 120.400 -0.244 0.000 2.118 354 K HA 0.337 4.657 4.320 -0.001 0.000 0.267 354 K C -1.313 175.103 176.600 -0.306 0.000 0.991 354 K CA -0.334 55.722 56.287 -0.385 0.000 0.916 354 K CB 0.415 32.801 32.500 -0.189 0.000 1.041 354 K HN 0.770 nan 8.250 nan 0.000 0.455 355 Y N -1.513 118.783 120.300 -0.006 0.000 2.615 355 Y HA 0.427 4.976 4.550 -0.001 0.000 0.341 355 Y C 0.081 175.977 175.900 -0.006 0.000 1.089 355 Y CA -1.144 56.951 58.100 -0.008 0.000 1.049 355 Y CB 1.904 40.359 38.460 -0.008 0.000 1.296 355 Y HN 0.459 nan 8.280 nan 0.000 0.470 356 T N 0.397 115.062 114.554 0.186 0.000 4.143 356 T HA 0.299 4.648 4.350 -0.001 0.000 0.306 356 T C -2.473 172.272 174.700 0.076 0.000 0.925 356 T CA -0.620 61.545 62.100 0.107 0.000 1.014 356 T CB -0.358 68.541 68.868 0.051 0.000 1.115 356 T HN 0.501 nan 8.240 nan 0.000 0.464 357 P HA 0.228 nan 4.420 nan 0.000 0.237 357 P C 0.234 177.548 177.300 0.024 0.000 1.178 357 P CA 0.741 63.863 63.100 0.037 0.000 0.766 357 P CB 0.262 31.972 31.700 0.017 0.000 0.876 358 D N -1.417 119.001 120.400 0.030 0.000 2.615 358 D HA -0.028 4.611 4.640 -0.001 0.000 0.259 358 D C 0.306 176.619 176.300 0.021 0.000 0.999 358 D CA 0.324 54.336 54.000 0.020 0.000 0.938 358 D CB -0.621 40.190 40.800 0.019 0.000 1.121 358 D HN 0.063 nan 8.370 nan 0.000 0.487 359 D N 0.058 120.475 120.400 0.029 0.000 2.348 359 D HA 0.149 4.789 4.640 -0.001 0.000 0.259 359 D C 0.480 176.789 176.300 0.016 0.000 1.296 359 D CA 0.249 54.262 54.000 0.022 0.000 0.931 359 D CB 0.665 41.481 40.800 0.026 0.000 1.067 359 D HN -0.169 nan 8.370 nan 0.000 0.503 360 S N 1.843 117.548 115.700 0.010 0.000 2.541 360 S HA 0.063 4.532 4.470 -0.001 0.000 0.219 360 S C 1.364 175.963 174.600 -0.002 0.000 1.025 360 S CA 0.784 58.986 58.200 0.003 0.000 0.917 360 S CB 0.231 63.431 63.200 0.001 0.000 0.859 360 S HN 0.735 nan 8.310 nan 0.000 0.584 361 T N -2.164 112.389 114.554 -0.002 0.000 3.212 361 T HA 0.696 5.046 4.350 -0.001 0.000 0.157 361 T C 1.001 175.701 174.700 0.001 0.000 0.908 361 T CA 0.618 62.715 62.100 -0.004 0.000 0.954 361 T CB 0.325 69.188 68.868 -0.008 0.000 1.709 361 T HN 0.531 nan 8.240 nan 0.000 0.335 362 G N -0.280 108.521 108.800 0.002 0.000 2.229 362 G HA2 0.457 4.416 3.960 -0.001 0.000 0.089 362 G HA3 0.457 4.416 3.960 -0.001 0.000 0.089 362 G C 0.634 175.537 174.900 0.005 0.000 0.832 362 G CA 0.562 45.665 45.100 0.004 0.000 1.234 362 G HN 1.662 nan 8.290 nan 0.000 0.466 363 G N -1.039 107.765 108.800 0.006 0.000 3.611 363 G HA2 0.149 4.108 3.960 -0.001 0.000 0.217 363 G HA3 0.149 4.108 3.960 -0.001 0.000 0.217 363 G C 0.985 175.890 174.900 0.008 0.000 1.023 363 G CA 0.506 45.610 45.100 0.006 0.000 0.887 363 G HN 1.621 nan 8.290 nan 0.000 0.420 364 L N 0.619 121.848 121.223 0.009 0.000 4.988 364 L HA -0.227 4.113 4.340 -0.001 0.000 0.439 364 L C 1.363 178.243 176.870 0.016 0.000 1.080 364 L CA 1.322 56.170 54.840 0.013 0.000 1.018 364 L CB -1.807 40.259 42.059 0.012 0.000 1.945 364 L HN 0.396 nan 8.230 nan 0.000 0.782 365 T N -0.747 113.815 114.554 0.014 0.000 3.565 365 T HA 0.033 4.382 4.350 -0.001 0.000 0.248 365 T C 1.420 176.132 174.700 0.020 0.000 1.033 365 T CA 0.952 63.062 62.100 0.018 0.000 0.952 365 T CB -0.539 68.337 68.868 0.013 0.000 1.072 365 T HN 0.530 nan 8.240 nan 0.000 0.609 366 T N -1.093 113.475 114.554 0.023 0.000 3.324 366 T HA 0.106 4.455 4.350 -0.001 0.000 0.250 366 T C 1.159 175.893 174.700 0.057 0.000 1.059 366 T CA -0.464 61.652 62.100 0.025 0.000 0.951 366 T CB -0.272 68.607 68.868 0.020 0.000 1.030 366 T HN 0.064 nan 8.240 nan 0.000 0.576 367 N N 2.246 120.984 118.700 0.063 0.000 2.530 367 N HA 0.312 5.051 4.740 -0.001 0.000 0.216 367 N C -0.038 175.550 175.510 0.131 0.000 1.315 367 N CA -0.012 53.096 53.050 0.096 0.000 0.858 367 N CB -0.142 38.391 38.487 0.075 0.000 1.138 367 N HN 0.738 nan 8.380 nan 0.000 0.473 368 A N 0.372 123.255 122.820 0.104 0.000 2.469 368 A HA 0.670 4.989 4.320 -0.001 0.000 0.299 368 A C -2.413 175.121 177.584 -0.083 0.000 1.098 368 A CA -1.291 50.781 52.037 0.057 0.000 0.737 368 A CB 1.413 20.411 19.000 -0.002 0.000 1.312 368 A HN -0.017 nan 8.150 nan 0.000 0.414 369 P HA 0.305 nan 4.420 nan 0.000 0.271 369 P C -2.550 174.204 177.300 -0.910 0.000 1.233 369 P CA -0.707 61.688 63.100 -1.176 0.000 0.789 369 P CB -0.797 30.248 31.700 -1.091 0.000 0.951 370 P HA 0.028 nan 4.420 nan 0.000 0.270 370 P C 1.093 178.160 177.300 -0.389 0.000 1.221 370 P CA 0.060 62.673 63.100 -0.811 0.000 0.788 370 P CB 0.353 31.322 31.700 -1.218 0.000 0.904 371 Q N 0.389 120.088 119.800 -0.168 0.000 1.984 371 Q HA -0.001 4.338 4.340 -0.001 0.000 0.196 371 Q C 1.372 177.416 176.000 0.073 0.000 0.975 371 Q CA 1.571 57.351 55.803 -0.039 0.000 0.827 371 Q CB -0.544 28.178 28.738 -0.027 0.000 0.894 371 Q HN 0.663 nan 8.270 nan 0.000 0.438 372 G N -0.393 108.483 108.800 0.126 0.000 2.928 372 G HA2 0.170 4.129 3.960 -0.001 0.000 0.163 372 G HA3 0.170 4.129 3.960 -0.001 0.000 0.163 372 G C -0.004 175.115 174.900 0.364 0.000 1.573 372 G CA -0.377 44.834 45.100 0.186 0.000 1.084 372 G HN 0.244 nan 8.290 nan 0.000 0.569 373 R N -0.254 120.450 120.500 0.340 0.000 2.690 373 R HA 0.202 4.541 4.340 -0.001 0.000 0.419 373 R C -0.938 175.707 176.300 0.575 0.000 1.090 373 R CA -0.348 56.008 56.100 0.427 0.000 1.064 373 R CB 0.622 31.060 30.300 0.230 0.000 1.391 373 R HN 0.392 nan 8.270 nan 0.000 0.586 374 D N 0.839 121.526 120.400 0.479 0.000 2.339 374 D HA -0.038 4.602 4.640 -0.001 0.000 0.256 374 D C 1.218 177.698 176.300 0.300 0.000 1.214 374 D CA 0.075 54.260 54.000 0.308 0.000 0.877 374 D CB 1.579 42.488 40.800 0.183 0.000 1.111 374 D HN -0.125 nan 8.370 nan 0.000 0.478 375 V N 4.590 124.437 119.914 -0.111 0.000 2.469 375 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 375 V C 1.931 177.895 176.094 -0.217 0.000 1.064 375 V CA 1.840 63.742 62.300 -0.664 0.000 1.066 375 V CB -0.071 30.964 31.823 -1.313 0.000 0.667 375 V HN 0.588 nan 8.190 nan 0.000 0.461 376 V N -0.040 119.823 119.914 -0.085 0.000 2.295 376 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 376 V C 2.420 178.550 176.094 0.060 0.000 1.049 376 V CA 2.452 64.743 62.300 -0.015 0.000 1.024 376 V CB -0.788 31.028 31.823 -0.012 0.000 0.648 376 V HN 0.632 nan 8.190 nan 0.000 0.447 377 E N -1.130 119.119 120.200 0.082 0.000 2.110 377 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 377 E C 2.041 178.685 176.600 0.072 0.000 0.988 377 E CA 1.663 58.086 56.400 0.039 0.000 0.804 377 E CB -0.206 29.469 29.700 -0.041 0.000 0.745 377 E HN 0.725 nan 8.360 nan 0.000 0.458 378 W N 0.744 122.145 121.300 0.169 0.000 2.418 378 W HA -0.010 4.649 4.660 -0.001 0.000 0.292 378 W C 1.966 178.708 176.519 0.371 0.000 1.213 378 W CA 0.416 57.953 57.345 0.320 0.000 1.283 378 W CB -0.153 29.541 29.460 0.390 0.000 1.119 378 W HN 0.029 nan 8.180 nan 0.000 0.542 379 L N -0.479 120.972 121.223 0.380 0.000 2.141 379 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 379 L C 2.607 179.646 176.870 0.283 0.000 1.094 379 L CA 1.358 56.380 54.840 0.303 0.000 0.763 379 L CB -1.259 40.877 42.059 0.129 0.000 0.908 379 L HN 0.113 nan 8.230 nan 0.000 0.437 380 G N -0.803 108.129 108.800 0.219 0.000 2.402 380 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.216 380 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.216 380 G C 1.294 176.311 174.900 0.196 0.000 1.162 380 G CA 0.391 45.586 45.100 0.159 0.000 0.777 380 G HN 0.502 nan 8.290 nan 0.000 0.539 381 W N 0.499 121.843 121.300 0.074 0.000 2.388 381 W HA 0.086 4.745 4.660 -0.001 0.000 0.294 381 W C 1.965 178.601 176.519 0.195 0.000 1.212 381 W CA 0.894 58.277 57.345 0.063 0.000 1.271 381 W CB -0.309 29.109 29.460 -0.070 0.000 1.126 381 W HN 0.086 nan 8.180 nan 0.000 0.535 382 F N 1.664 121.687 119.950 0.120 0.000 2.186 382 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 382 F C 2.371 178.088 175.800 -0.138 0.000 1.090 382 F CA 2.278 60.231 58.000 -0.079 0.000 1.307 382 F CB -0.882 38.245 39.000 0.212 0.000 1.019 382 F HN -0.014 nan 8.300 nan 0.000 0.489 383 E N -0.289 119.900 120.200 -0.018 0.000 2.204 383 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 383 E C 1.489 177.980 176.600 -0.182 0.000 0.990 383 E CA 1.318 57.653 56.400 -0.109 0.000 0.821 383 E CB -0.096 29.602 29.700 -0.004 0.000 0.750 383 E HN 0.361 nan 8.360 nan 0.000 0.477 384 D N 0.094 120.370 120.400 -0.207 0.000 2.317 384 D HA -0.084 4.556 4.640 -0.001 0.000 0.211 384 D C 0.878 176.997 176.300 -0.302 0.000 0.966 384 D CA 0.614 54.482 54.000 -0.220 0.000 0.876 384 D CB 0.170 40.853 40.800 -0.194 0.000 0.927 384 D HN 0.194 nan 8.370 nan 0.000 0.519 385 Q N 0.654 120.189 119.800 -0.441 0.000 2.201 385 Q HA 0.105 4.444 4.340 -0.001 0.000 0.217 385 Q C -0.152 175.619 176.000 -0.382 0.000 0.860 385 Q CA -0.213 55.329 55.803 -0.435 0.000 0.984 385 Q CB -0.122 28.271 28.738 -0.575 0.000 1.095 385 Q HN 0.233 nan 8.270 nan 0.000 0.477 386 N N 1.897 120.407 118.700 -0.317 0.000 2.727 386 N HA -0.249 4.490 4.740 -0.001 0.000 0.249 386 N C -0.152 175.143 175.510 -0.358 0.000 1.048 386 N CA 1.079 53.972 53.050 -0.261 0.000 0.714 386 N CB -1.122 37.261 38.487 -0.174 0.000 0.959 386 N HN 0.605 nan 8.380 nan 0.000 0.544 387 R N -1.409 118.730 120.500 -0.602 0.000 3.591 387 R HA -0.264 4.075 4.340 -0.001 0.000 0.268 387 R C -0.561 175.238 176.300 -0.835 0.000 1.102 387 R CA 2.109 57.611 56.100 -0.997 0.000 0.732 387 R CB -1.464 28.598 30.300 -0.398 0.000 1.117 387 R HN 0.560 nan 8.270 nan 0.000 0.472 388 K N 0.890 120.904 120.400 -0.643 0.000 2.292 388 K HA 0.442 4.761 4.320 -0.001 0.000 0.257 388 K C -2.410 174.181 176.600 -0.015 0.000 0.940 388 K CA -2.698 53.472 56.287 -0.194 0.000 0.811 388 K CB 1.650 34.075 32.500 -0.124 0.000 1.120 388 K HN -0.086 nan 8.250 nan 0.000 0.428 389 P HA -0.030 nan 4.420 nan 0.000 0.264 389 P C -0.639 176.724 177.300 0.105 0.000 1.193 389 P CA 0.006 63.263 63.100 0.261 0.000 0.763 389 P CB 0.590 32.435 31.700 0.242 0.000 0.810 390 T N 1.179 115.773 114.554 0.067 0.000 2.882 390 T HA 0.247 4.596 4.350 -0.001 0.000 0.287 390 T C -1.755 172.973 174.700 0.047 0.000 1.014 390 T CA -1.872 60.253 62.100 0.042 0.000 1.049 390 T CB 0.288 69.201 68.868 0.075 0.000 1.001 390 T HN 0.130 nan 8.240 nan 0.000 0.525 391 P HA -0.175 nan 4.420 nan 0.000 0.218 391 P C 1.312 178.664 177.300 0.086 0.000 1.152 391 P CA 1.113 64.255 63.100 0.071 0.000 0.857 391 P CB 0.024 31.766 31.700 0.070 0.000 0.787 392 D N -1.287 119.177 120.400 0.105 0.000 2.097 392 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 392 D C 1.843 178.223 176.300 0.133 0.000 0.989 392 D CA 1.311 55.412 54.000 0.168 0.000 0.827 392 D CB -0.352 40.608 40.800 0.266 0.000 0.966 392 D HN 0.135 nan 8.370 nan 0.000 0.456 393 M N -0.685 118.819 119.600 -0.160 0.000 2.132 393 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 393 M C 2.245 178.534 176.300 -0.018 0.000 1.065 393 M CA 0.952 56.058 55.300 -0.323 0.000 1.122 393 M CB -0.234 32.072 32.600 -0.489 0.000 1.365 393 M HN -0.005 nan 8.290 nan 0.000 0.411 394 M N 0.567 120.181 119.600 0.023 0.000 2.080 394 M HA -0.216 4.264 4.480 -0.001 0.000 0.260 394 M C 2.224 178.566 176.300 0.071 0.000 1.068 394 M CA 1.979 57.323 55.300 0.074 0.000 1.109 394 M CB -0.805 31.862 32.600 0.113 0.000 1.342 394 M HN 0.172 nan 8.290 nan 0.000 0.405 395 Q N -1.210 118.646 119.800 0.094 0.000 2.050 395 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 395 Q C 2.088 178.138 176.000 0.082 0.000 0.980 395 Q CA 1.958 57.814 55.803 0.089 0.000 0.840 395 Q CB -0.716 28.084 28.738 0.103 0.000 0.898 395 Q HN 0.614 nan 8.270 nan 0.000 0.424 396 Y N -0.122 120.200 120.300 0.036 0.000 2.114 396 Y HA -0.281 4.269 4.550 -0.001 0.000 0.282 396 Y C 1.989 177.843 175.900 -0.076 0.000 1.165 396 Y CA 2.221 60.341 58.100 0.033 0.000 1.148 396 Y CB -0.572 37.999 38.460 0.185 0.000 0.972 396 Y HN 0.200 nan 8.280 nan 0.000 0.504 397 A N 0.191 122.992 122.820 -0.031 0.000 1.969 397 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 397 A C 2.286 179.734 177.584 -0.227 0.000 1.169 397 A CA 1.675 53.510 52.037 -0.337 0.000 0.635 397 A CB -0.734 17.665 19.000 -1.003 0.000 0.810 397 A HN 0.551 nan 8.150 nan 0.000 0.445 398 K N -0.413 119.937 120.400 -0.084 0.000 2.057 398 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 398 K C 2.153 178.721 176.600 -0.053 0.000 1.049 398 K CA 1.205 57.498 56.287 0.009 0.000 0.931 398 K CB -0.148 32.379 32.500 0.045 0.000 0.714 398 K HN 0.315 nan 8.250 nan 0.000 0.440 399 R N 0.144 120.573 120.500 -0.119 0.000 2.096 399 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 399 R C 2.283 178.470 176.300 -0.188 0.000 1.127 399 R CA 1.275 57.285 56.100 -0.150 0.000 0.968 399 R CB -0.755 29.429 30.300 -0.194 0.000 0.861 399 R HN 0.285 nan 8.270 nan 0.000 0.440 400 A N 1.102 123.759 122.820 -0.271 0.000 2.015 400 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 400 A C 2.274 179.785 177.584 -0.121 0.000 1.163 400 A CA 1.777 53.664 52.037 -0.249 0.000 0.646 400 A CB -0.252 18.558 19.000 -0.318 0.000 0.806 400 A HN 0.257 nan 8.150 nan 0.000 0.448 401 V N -3.021 116.855 119.914 -0.064 0.000 3.379 401 V HA 0.028 4.148 4.120 -0.001 0.000 0.249 401 V C 2.159 178.249 176.094 -0.007 0.000 1.184 401 V CA 0.964 63.261 62.300 -0.005 0.000 1.106 401 V CB -0.776 31.092 31.823 0.074 0.000 0.826 401 V HN 0.571 nan 8.190 nan 0.000 0.465 402 M N 0.974 120.564 119.600 -0.015 0.000 2.346 402 M HA -0.059 4.420 4.480 -0.001 0.000 0.263 402 M C 1.923 178.213 176.300 -0.016 0.000 1.064 402 M CA 2.339 57.633 55.300 -0.010 0.000 1.083 402 M CB -0.962 31.631 32.600 -0.012 0.000 1.399 402 M HN 0.273 nan 8.290 nan 0.000 0.435 403 S N 1.258 116.942 115.700 -0.026 0.000 2.470 403 S HA 0.272 4.741 4.470 -0.001 0.000 0.225 403 S C 0.922 175.511 174.600 -0.019 0.000 1.006 403 S CA -0.014 58.171 58.200 -0.025 0.000 0.934 403 S CB -0.377 62.802 63.200 -0.034 0.000 0.778 403 S HN 0.409 nan 8.310 nan 0.000 0.517 404 L N 2.062 123.275 121.223 -0.016 0.000 2.543 404 L HA 0.103 4.442 4.340 -0.001 0.000 0.285 404 L C 0.325 177.192 176.870 -0.007 0.000 1.236 404 L CA 0.487 55.321 54.840 -0.010 0.000 0.871 404 L CB 0.108 42.165 42.059 -0.004 0.000 1.121 404 L HN 0.279 nan 8.230 nan 0.000 0.501 405 Q N 1.066 120.862 119.800 -0.005 0.000 2.377 405 Q HA 0.416 4.756 4.340 -0.001 0.000 0.279 405 Q C 0.094 176.093 176.000 -0.002 0.000 1.049 405 Q CA -0.043 55.758 55.803 -0.004 0.000 0.825 405 Q CB 2.188 30.922 28.738 -0.006 0.000 1.401 405 Q HN 0.786 nan 8.270 nan 0.000 0.404 406 G N 2.504 111.303 108.800 -0.000 0.000 2.246 406 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.273 406 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.273 406 G C -0.341 174.563 174.900 0.006 0.000 1.055 406 G CA 0.368 45.470 45.100 0.002 0.000 0.851 406 G HN 0.422 nan 8.290 nan 0.000 0.500 407 L N -0.138 121.089 121.223 0.007 0.000 2.380 407 L HA 0.435 4.774 4.340 -0.001 0.000 0.273 407 L C 1.414 178.294 176.870 0.016 0.000 1.138 407 L CA -0.554 54.295 54.840 0.014 0.000 0.832 407 L CB 0.583 42.651 42.059 0.016 0.000 1.124 407 L HN 0.219 nan 8.230 nan 0.000 0.454 408 R N 1.857 122.370 120.500 0.022 0.000 2.532 408 R HA 0.285 4.624 4.340 -0.001 0.000 0.272 408 R C -0.399 175.918 176.300 0.029 0.000 1.032 408 R CA -0.882 55.232 56.100 0.023 0.000 1.089 408 R CB 0.804 31.118 30.300 0.023 0.000 1.098 408 R HN 0.550 nan 8.270 nan 0.000 0.526 409 E N 1.760 121.975 120.200 0.024 0.000 2.442 409 E HA -0.124 4.225 4.350 -0.001 0.000 0.262 409 E C -0.177 176.447 176.600 0.040 0.000 1.004 409 E CA 0.369 56.785 56.400 0.027 0.000 0.928 409 E CB 0.317 30.027 29.700 0.018 0.000 0.937 409 E HN 0.400 nan 8.360 nan 0.000 0.446 410 K N 0.350 120.781 120.400 0.051 0.000 3.071 410 K HA -0.210 4.109 4.320 -0.001 0.000 0.265 410 K C -0.698 175.958 176.600 0.093 0.000 1.060 410 K CA 0.878 57.206 56.287 0.067 0.000 0.767 410 K CB -1.515 31.015 32.500 0.050 0.000 1.241 410 K HN 0.728 nan 8.250 nan 0.000 0.486 411 T N -3.197 111.418 114.554 0.102 0.000 2.950 411 T HA 0.498 4.847 4.350 -0.001 0.000 0.288 411 T C 1.307 176.100 174.700 0.156 0.000 1.035 411 T CA -0.863 61.306 62.100 0.115 0.000 1.028 411 T CB 1.417 70.332 68.868 0.079 0.000 1.109 411 T HN 0.090 nan 8.240 nan 0.000 0.514 412 I N 1.207 121.862 120.570 0.141 0.000 2.286 412 I HA 0.002 4.171 4.170 -0.001 0.000 0.248 412 I C 2.694 178.893 176.117 0.138 0.000 1.115 412 I CA 1.654 63.032 61.300 0.131 0.000 1.392 412 I CB -0.603 37.389 38.000 -0.013 0.000 1.065 412 I HN 0.978 nan 8.210 nan 0.000 0.418 413 G N 0.550 109.401 108.800 0.085 0.000 2.459 413 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 413 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 413 G C 1.652 176.600 174.900 0.080 0.000 1.183 413 G CA 1.006 46.146 45.100 0.067 0.000 0.776 413 G HN 0.205 nan 8.290 nan 0.000 0.552 414 K N -0.361 120.090 120.400 0.084 0.000 2.103 414 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 414 K C 2.058 178.702 176.600 0.073 0.000 1.048 414 K CA 1.196 57.522 56.287 0.065 0.000 0.930 414 K CB -0.573 31.964 32.500 0.062 0.000 0.716 414 K HN 0.429 nan 8.250 nan 0.000 0.444 415 Y N -0.001 120.311 120.300 0.021 0.000 2.133 415 Y HA -0.115 4.434 4.550 -0.001 0.000 0.287 415 Y C 1.986 177.879 175.900 -0.012 0.000 1.134 415 Y CA 1.915 60.024 58.100 0.015 0.000 1.133 415 Y CB -0.691 37.837 38.460 0.113 0.000 0.987 415 Y HN 0.088 nan 8.280 nan 0.000 0.502 416 A N 0.478 123.376 122.820 0.130 0.000 1.908 416 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 416 A C 2.273 179.855 177.584 -0.004 0.000 1.181 416 A CA 2.165 54.259 52.037 0.095 0.000 0.627 416 A CB -0.865 18.275 19.000 0.234 0.000 0.818 416 A HN 0.560 nan 8.150 nan 0.000 0.445 417 K N -0.610 119.791 120.400 0.001 0.000 2.057 417 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 417 K C 2.272 178.821 176.600 -0.084 0.000 1.049 417 K CA 1.544 57.827 56.287 -0.007 0.000 0.931 417 K CB -0.282 32.217 32.500 -0.001 0.000 0.714 417 K HN 0.358 nan 8.250 nan 0.000 0.440 418 S N 0.037 115.640 115.700 -0.161 0.000 2.419 418 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 418 S C 1.727 176.144 174.600 -0.303 0.000 1.016 418 S CA 1.574 59.651 58.200 -0.205 0.000 0.974 418 S CB -0.181 62.888 63.200 -0.217 0.000 0.786 418 S HN 0.434 nan 8.310 nan 0.000 0.492 419 E N -0.337 119.571 120.200 -0.487 0.000 2.075 419 E HA 0.108 4.457 4.350 -0.001 0.000 0.190 419 E C 1.097 177.362 176.600 -0.558 0.000 0.969 419 E CA 1.096 57.073 56.400 -0.705 0.000 0.815 419 E CB -0.168 28.800 29.700 -1.220 0.000 0.776 419 E HN 0.558 nan 8.360 nan 0.000 0.457 420 F N -0.242 119.661 119.950 -0.078 0.000 2.717 420 F HA 0.278 4.805 4.527 -0.001 0.000 0.295 420 F C 0.405 176.189 175.800 -0.026 0.000 1.117 420 F CA -0.091 57.892 58.000 -0.029 0.000 1.361 420 F CB 0.411 39.407 39.000 -0.007 0.000 1.112 420 F HN -0.095 nan 8.300 nan 0.000 0.594 421 D N 1.725 122.183 120.400 0.097 0.000 2.485 421 D HA 0.283 4.923 4.640 -0.001 0.000 0.256 421 D C -0.396 175.911 176.300 0.012 0.000 1.141 421 D CA -0.118 53.914 54.000 0.054 0.000 0.942 421 D CB -0.087 40.736 40.800 0.039 0.000 1.003 421 D HN 0.299 nan 8.370 nan 0.000 0.507 422 K N 0.000 120.410 120.400 0.016 0.000 2.780 422 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 422 K CA 0.000 56.287 56.287 0.000 0.000 0.838 422 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543