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 2w27_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDPLDILTNI DDVLPYYQAI FSAEEQKVVG YEVLGRILAD SEIQSLGPFF DATA SEQUENCE LDAGIPEEYK LEVDNRIIRQ ALDRFLEADS DLLIFMNQDA NLLMLDHGES DATA SEQUENCE FLELLKEYEA KGIELHRFVL EITEHNFEGD IEQLYHMLAY YRTYGIKIAV DATA SEQUENCE DNIGKESSNL DRIALLSPDL LKIDLQALXX XXXSPSYEHV LYSISLLARK DATA SEQUENCE IGAALLYEDI EANFQLQYAW RNGGRYFQGY YLVSPSETFL ERDVLKQRLK DATA SEQUENCE TEFHQFITHE KKKLETVYEH SEQFYKRVHQ AVTSLRKNNL SSDDDFIKKL DATA SEQUENCE AEELTDCSFR IYMCDEEGDQ LTGNVFKQDG EWIYQPEYAE KNWSWRPYFL DATA SEQUENCE ENIMRMRNLR KGFFSDLYSD LETGEMIRTF SYPMDDQMYL FIDLPYSYLY DATA SEQUENCE EQDGLI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.867 176.870 -0.005 0.000 1.165 2 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 2 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 3 D N 4.197 124.592 120.400 -0.009 0.000 2.362 3 D HA 0.240 4.880 4.640 -0.001 0.000 0.242 3 D C -1.599 174.709 176.300 0.014 0.000 1.132 3 D CA -1.245 52.757 54.000 0.003 0.000 0.907 3 D CB 1.560 42.355 40.800 -0.008 0.000 1.195 3 D HN 0.185 nan 8.370 nan 0.000 0.429 4 P HA -0.064 nan 4.420 nan 0.000 0.219 4 P C 1.402 178.718 177.300 0.027 0.000 1.150 4 P CA 0.304 63.481 63.100 0.129 0.000 0.814 4 P CB 0.198 31.997 31.700 0.166 0.000 0.787 5 L N 0.236 121.449 121.223 -0.016 0.000 2.079 5 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 5 L C 1.611 178.439 176.870 -0.069 0.000 1.081 5 L CA 1.967 56.772 54.840 -0.058 0.000 0.752 5 L CB -1.243 40.785 42.059 -0.051 0.000 0.896 5 L HN -0.103 nan 8.230 nan 0.000 0.433 6 D N -0.504 119.859 120.400 -0.060 0.000 2.158 6 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 6 D C 2.263 178.500 176.300 -0.107 0.000 0.995 6 D CA 1.840 55.797 54.000 -0.072 0.000 0.846 6 D CB -0.098 40.664 40.800 -0.063 0.000 0.941 6 D HN 0.434 nan 8.370 nan 0.000 0.456 7 I N 0.240 120.719 120.570 -0.152 0.000 2.235 7 I HA -0.166 4.004 4.170 -0.001 0.000 0.241 7 I C 2.445 178.439 176.117 -0.205 0.000 1.085 7 I CA 0.492 61.644 61.300 -0.247 0.000 1.378 7 I CB -0.161 37.544 38.000 -0.492 0.000 1.076 7 I HN -0.084 nan 8.210 nan 0.000 0.415 8 L N 0.255 121.376 121.223 -0.169 0.000 2.131 8 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 8 L C 2.553 179.369 176.870 -0.091 0.000 1.092 8 L CA 1.393 56.161 54.840 -0.121 0.000 0.759 8 L CB -0.928 41.043 42.059 -0.147 0.000 0.903 8 L HN 0.281 nan 8.230 nan 0.000 0.435 9 T N -0.615 113.886 114.554 -0.089 0.000 2.867 9 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 9 T C 0.732 175.399 174.700 -0.054 0.000 1.057 9 T CA 1.201 63.264 62.100 -0.063 0.000 1.136 9 T CB -0.251 68.582 68.868 -0.058 0.000 0.874 9 T HN 0.354 nan 8.240 nan 0.000 0.466 10 N N 0.176 118.835 118.700 -0.068 0.000 2.598 10 N HA 0.403 5.143 4.740 -0.001 0.000 0.309 10 N C 0.689 176.161 175.510 -0.064 0.000 1.645 10 N CA -0.113 52.902 53.050 -0.058 0.000 0.936 10 N CB 0.167 38.619 38.487 -0.058 0.000 1.323 10 N HN 0.190 nan 8.380 nan 0.000 0.497 11 I N -0.011 120.524 120.570 -0.057 0.000 2.530 11 I HA -0.239 3.930 4.170 -0.001 0.000 0.257 11 I C 0.722 176.823 176.117 -0.026 0.000 1.179 11 I CA 1.401 62.670 61.300 -0.051 0.000 1.440 11 I CB 0.304 38.291 38.000 -0.023 0.000 1.087 11 I HN 0.220 nan 8.210 nan 0.000 0.440 12 D N 0.717 121.107 120.400 -0.017 0.000 2.312 12 D HA -0.121 4.519 4.640 -0.001 0.000 0.211 12 D C 1.262 177.557 176.300 -0.008 0.000 0.964 12 D CA 0.785 54.782 54.000 -0.005 0.000 0.877 12 D CB -0.157 40.642 40.800 -0.002 0.000 0.924 12 D HN 0.433 nan 8.370 nan 0.000 0.515 13 D N 0.069 120.456 120.400 -0.022 0.000 2.349 13 D HA 0.001 4.641 4.640 -0.001 0.000 0.215 13 D C 0.579 176.864 176.300 -0.025 0.000 1.016 13 D CA 0.078 54.064 54.000 -0.023 0.000 0.870 13 D CB 0.706 41.486 40.800 -0.034 0.000 0.917 13 D HN 0.022 nan 8.370 nan 0.000 0.524 14 V N 1.760 121.656 119.914 -0.030 0.000 2.686 14 V HA 0.310 4.429 4.120 -0.001 0.000 0.295 14 V C 0.361 176.460 176.094 0.008 0.000 1.055 14 V CA -0.345 61.937 62.300 -0.030 0.000 1.050 14 V CB 1.165 32.961 31.823 -0.046 0.000 0.984 14 V HN 0.074 nan 8.190 nan 0.000 0.482 15 L N 3.571 124.805 121.223 0.018 0.000 2.506 15 L HA 0.785 5.125 4.340 -0.001 0.000 0.257 15 L C -2.987 173.907 176.870 0.040 0.000 0.964 15 L CA -1.953 52.913 54.840 0.044 0.000 0.836 15 L CB 2.672 44.775 42.059 0.072 0.000 1.384 15 L HN 0.340 nan 8.230 nan 0.000 0.410 16 P HA 0.262 nan 4.420 nan 0.000 0.280 16 P C -1.476 175.710 177.300 -0.190 0.000 1.244 16 P CA 0.149 63.162 63.100 -0.145 0.000 0.784 16 P CB 0.698 32.229 31.700 -0.282 0.000 0.913 17 Y N 1.556 121.636 120.300 -0.366 0.000 2.519 17 Y HA 0.439 4.989 4.550 -0.001 0.000 0.324 17 Y C 0.015 175.621 175.900 -0.491 0.000 1.214 17 Y CA -0.766 57.144 58.100 -0.316 0.000 1.260 17 Y CB 1.508 39.938 38.460 -0.050 0.000 1.311 17 Y HN 0.298 nan 8.280 nan 0.000 0.505 18 Y N 0.531 120.946 120.300 0.191 0.000 2.457 18 Y HA 0.307 4.856 4.550 -0.001 0.000 0.343 18 Y C -0.659 175.397 175.900 0.260 0.000 0.994 18 Y CA -1.091 57.120 58.100 0.186 0.000 1.031 18 Y CB 1.761 40.202 38.460 -0.032 0.000 1.246 18 Y HN 0.370 nan 8.280 nan 0.000 0.449 19 Q N 2.228 122.288 119.800 0.433 0.000 2.333 19 Q HA 0.787 5.126 4.340 -0.001 0.000 0.265 19 Q C -0.778 175.362 176.000 0.233 0.000 0.989 19 Q CA -0.841 55.161 55.803 0.332 0.000 0.842 19 Q CB 1.463 30.336 28.738 0.224 0.000 1.262 19 Q HN 0.894 nan 8.270 nan 0.000 0.451 20 A N 4.557 127.422 122.820 0.075 0.000 2.386 20 A HA 0.457 4.776 4.320 -0.001 0.000 0.248 20 A C -0.440 176.924 177.584 -0.366 0.000 1.082 20 A CA -0.100 51.602 52.037 -0.558 0.000 0.789 20 A CB 0.312 18.872 19.000 -0.733 0.000 1.025 20 A HN 0.810 nan 8.150 nan 0.000 0.490 21 I N 0.810 121.027 120.570 -0.589 0.000 2.509 21 I HA 0.436 4.605 4.170 -0.001 0.000 0.293 21 I C -1.263 174.649 176.117 -0.343 0.000 1.020 21 I CA -0.228 60.900 61.300 -0.286 0.000 1.088 21 I CB 1.811 39.580 38.000 -0.386 0.000 1.267 21 I HN 0.519 nan 8.210 nan 0.000 0.430 22 F N 2.851 122.883 119.950 0.137 0.000 2.495 22 F HA 0.406 4.932 4.527 -0.001 0.000 0.327 22 F C 0.605 176.652 175.800 0.410 0.000 1.103 22 F CA -0.744 57.401 58.000 0.242 0.000 0.949 22 F CB 2.035 41.196 39.000 0.268 0.000 1.142 22 F HN 0.371 nan 8.300 nan 0.000 0.457 23 S N 1.072 117.083 115.700 0.518 0.000 2.562 23 S HA 0.581 5.051 4.470 -0.001 0.000 0.275 23 S C 0.756 175.687 174.600 0.552 0.000 1.281 23 S CA -0.280 58.186 58.200 0.444 0.000 1.045 23 S CB 1.600 64.998 63.200 0.331 0.000 0.962 23 S HN 0.828 nan 8.310 nan 0.000 0.503 24 A N 2.076 125.165 122.820 0.448 0.000 2.014 24 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 24 A C 1.923 179.775 177.584 0.448 0.000 1.163 24 A CA 1.093 53.517 52.037 0.644 0.000 0.652 24 A CB -0.727 18.499 19.000 0.376 0.000 0.808 24 A HN 0.930 nan 8.150 nan 0.000 0.449 25 E N -0.046 120.308 120.200 0.255 0.000 2.008 25 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 25 E C 1.393 178.125 176.600 0.219 0.000 0.986 25 E CA 1.382 57.898 56.400 0.194 0.000 0.807 25 E CB -0.104 29.665 29.700 0.116 0.000 0.766 25 E HN 0.652 nan 8.360 nan 0.000 0.450 26 E N 0.737 121.064 120.200 0.211 0.000 2.476 26 E HA -0.022 4.328 4.350 -0.001 0.000 0.196 26 E C -0.523 176.192 176.600 0.192 0.000 1.029 26 E CA -0.034 56.470 56.400 0.173 0.000 0.896 26 E CB 0.545 30.326 29.700 0.134 0.000 1.012 26 E HN 0.197 nan 8.360 nan 0.000 0.475 27 Q N 0.550 120.516 119.800 0.277 0.000 2.411 27 Q HA -0.258 4.082 4.340 -0.001 0.000 0.305 27 Q C -0.395 175.755 176.000 0.252 0.000 1.273 27 Q CA 1.277 57.232 55.803 0.254 0.000 0.895 27 Q CB -2.554 26.218 28.738 0.056 0.000 1.198 27 Q HN 0.497 nan 8.270 nan 0.000 0.470 28 K N -2.321 118.240 120.400 0.268 0.000 2.444 28 K HA 0.681 5.001 4.320 -0.001 0.000 0.252 28 K C -0.562 176.066 176.600 0.046 0.000 0.993 28 K CA -1.032 55.363 56.287 0.181 0.000 0.847 28 K CB 1.754 34.317 32.500 0.105 0.000 1.340 28 K HN -0.075 nan 8.250 nan 0.000 0.446 29 V N 2.529 122.336 119.914 -0.179 0.000 2.425 29 V HA -0.036 4.084 4.120 -0.001 0.000 0.276 29 V C 0.924 176.849 176.094 -0.280 0.000 1.017 29 V CA -0.153 61.835 62.300 -0.519 0.000 1.062 29 V CB 0.922 32.397 31.823 -0.580 0.000 0.997 29 V HN 0.713 nan 8.190 nan 0.000 0.476 30 V N 4.713 124.480 119.914 -0.245 0.000 3.354 30 V HA 0.540 4.659 4.120 -0.001 0.000 0.258 30 V C 0.951 176.984 176.094 -0.101 0.000 1.159 30 V CA 1.549 63.796 62.300 -0.089 0.000 1.125 30 V CB 0.128 31.962 31.823 0.018 0.000 0.774 30 V HN 1.070 nan 8.190 nan 0.000 0.464 31 G N -1.559 107.104 108.800 -0.227 0.000 2.317 31 G HA2 0.357 4.316 3.960 -0.001 0.000 0.293 31 G HA3 0.357 4.316 3.960 -0.001 0.000 0.293 31 G C -2.157 172.585 174.900 -0.264 0.000 1.287 31 G CA -0.541 44.525 45.100 -0.055 0.000 0.850 31 G HN 0.004 nan 8.290 nan 0.000 0.515 32 Y N -0.333 120.055 120.300 0.146 0.000 2.553 32 Y HA 0.638 5.188 4.550 -0.001 0.000 0.347 32 Y C 0.016 176.099 175.900 0.304 0.000 1.019 32 Y CA -0.833 57.342 58.100 0.123 0.000 1.032 32 Y CB 2.456 40.946 38.460 0.051 0.000 1.284 32 Y HN 0.677 nan 8.280 nan 0.000 0.466 33 E N 1.451 121.853 120.200 0.337 0.000 2.227 33 E HA 0.520 4.870 4.350 -0.001 0.000 0.282 33 E C -1.442 175.381 176.600 0.372 0.000 1.015 33 E CA -0.588 55.997 56.400 0.309 0.000 0.823 33 E CB 1.087 30.857 29.700 0.117 0.000 1.081 33 E HN 0.467 nan 8.360 nan 0.000 0.396 34 V N 6.403 126.532 119.914 0.359 0.000 2.455 34 V HA 0.221 4.341 4.120 -0.001 0.000 0.273 34 V C 0.181 176.371 176.094 0.161 0.000 1.045 34 V CA -0.129 62.339 62.300 0.281 0.000 0.976 34 V CB 0.479 32.484 31.823 0.303 0.000 0.993 34 V HN 0.621 nan 8.190 nan 0.000 0.475 35 L N 3.796 125.086 121.223 0.111 0.000 2.341 35 L HA 0.817 5.157 4.340 -0.001 0.000 0.267 35 L C 0.581 177.512 176.870 0.102 0.000 1.009 35 L CA -0.537 54.373 54.840 0.118 0.000 0.819 35 L CB 2.049 44.197 42.059 0.149 0.000 1.323 35 L HN 0.698 nan 8.230 nan 0.000 0.425 36 G N 1.449 110.343 108.800 0.157 0.000 2.368 36 G HA2 0.705 4.665 3.960 -0.001 0.000 0.320 36 G HA3 0.705 4.665 3.960 -0.001 0.000 0.320 36 G C -0.816 174.134 174.900 0.084 0.000 1.158 36 G CA -0.426 44.792 45.100 0.195 0.000 0.912 36 G HN 0.315 nan 8.290 nan 0.000 0.456 37 R N 1.395 121.897 120.500 0.004 0.000 2.808 37 R HA 0.581 4.921 4.340 -0.001 0.000 0.272 37 R C -1.421 174.826 176.300 -0.088 0.000 0.995 37 R CA -0.883 55.157 56.100 -0.100 0.000 0.917 37 R CB 2.689 32.835 30.300 -0.258 0.000 1.217 37 R HN 0.563 nan 8.270 nan 0.000 0.471 38 I N 1.375 121.876 120.570 -0.115 0.000 2.686 38 I HA 0.291 4.460 4.170 -0.001 0.000 0.295 38 I C -1.178 174.888 176.117 -0.085 0.000 1.114 38 I CA -1.201 60.038 61.300 -0.100 0.000 1.038 38 I CB 2.135 40.053 38.000 -0.137 0.000 1.238 38 I HN 0.415 nan 8.210 nan 0.000 0.420 39 L N 7.755 128.944 121.223 -0.056 0.000 2.302 39 L HA 0.623 4.962 4.340 -0.001 0.000 0.285 39 L C -0.347 176.497 176.870 -0.043 0.000 1.090 39 L CA 0.148 54.965 54.840 -0.039 0.000 0.866 39 L CB 0.386 42.437 42.059 -0.013 0.000 1.244 39 L HN 0.611 nan 8.230 nan 0.000 0.435 40 A N 3.376 126.167 122.820 -0.048 0.000 2.304 40 A HA 0.604 4.924 4.320 -0.001 0.000 0.314 40 A C -0.278 177.287 177.584 -0.032 0.000 1.187 40 A CA -0.538 51.473 52.037 -0.044 0.000 0.810 40 A CB 0.250 19.218 19.000 -0.055 0.000 1.183 40 A HN 0.754 nan 8.150 nan 0.000 0.487 41 D N 1.672 122.056 120.400 -0.026 0.000 2.828 41 D HA -0.158 4.482 4.640 -0.001 0.000 0.241 41 D C 0.414 176.706 176.300 -0.015 0.000 1.142 41 D CA 1.940 55.928 54.000 -0.019 0.000 0.755 41 D CB -1.520 39.268 40.800 -0.020 0.000 1.014 41 D HN 1.214 nan 8.370 nan 0.000 0.420 42 S N -0.898 114.796 115.700 -0.011 0.000 3.581 42 S HA -0.292 4.178 4.470 -0.001 0.000 0.354 42 S C -0.071 174.526 174.600 -0.006 0.000 1.059 42 S CA 1.796 59.993 58.200 -0.005 0.000 1.060 42 S CB -0.528 62.670 63.200 -0.003 0.000 0.908 42 S HN 0.573 nan 8.310 nan 0.000 0.475 43 E N -0.688 119.505 120.200 -0.012 0.000 2.396 43 E HA 0.437 4.786 4.350 -0.001 0.000 0.280 43 E C -1.078 175.501 176.600 -0.035 0.000 1.065 43 E CA -0.731 55.658 56.400 -0.018 0.000 0.831 43 E CB 1.414 31.102 29.700 -0.021 0.000 1.272 43 E HN 0.356 nan 8.360 nan 0.000 0.443 44 I N 2.371 122.910 120.570 -0.053 0.000 2.389 44 I HA 0.294 4.463 4.170 -0.001 0.000 0.288 44 I C -0.496 175.541 176.117 -0.133 0.000 0.999 44 I CA -0.288 60.947 61.300 -0.109 0.000 1.129 44 I CB 1.579 39.486 38.000 -0.155 0.000 1.288 44 I HN 0.267 nan 8.210 nan 0.000 0.444 45 Q N 3.598 123.318 119.800 -0.133 0.000 2.421 45 Q HA 0.459 4.799 4.340 -0.001 0.000 0.280 45 Q C -1.000 174.935 176.000 -0.108 0.000 1.085 45 Q CA -0.848 54.893 55.803 -0.104 0.000 0.807 45 Q CB 2.801 31.498 28.738 -0.069 0.000 1.405 45 Q HN 0.522 nan 8.270 nan 0.000 0.419 46 S N 1.228 116.889 115.700 -0.065 0.000 2.565 46 S HA 0.190 4.660 4.470 -0.001 0.000 0.276 46 S C 0.821 175.415 174.600 -0.011 0.000 1.326 46 S CA -0.276 57.909 58.200 -0.025 0.000 1.045 46 S CB 0.311 63.527 63.200 0.028 0.000 0.918 46 S HN 0.446 nan 8.310 nan 0.000 0.505 47 L N 2.884 124.114 121.223 0.010 0.000 2.627 47 L HA 0.150 4.490 4.340 -0.001 0.000 0.232 47 L C 2.205 179.150 176.870 0.124 0.000 1.150 47 L CA -0.125 54.693 54.840 -0.037 0.000 0.917 47 L CB -1.040 40.907 42.059 -0.187 0.000 1.104 47 L HN 0.891 nan 8.230 nan 0.000 0.445 48 G N 1.815 110.727 108.800 0.187 0.000 2.545 48 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 48 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 48 G C -0.585 174.421 174.900 0.177 0.000 1.218 48 G CA 0.731 45.969 45.100 0.230 0.000 0.787 48 G HN 0.290 nan 8.290 nan 0.000 0.571 49 P HA -0.191 nan 4.420 nan 0.000 0.218 49 P C 1.621 178.962 177.300 0.069 0.000 1.154 49 P CA 1.089 64.237 63.100 0.080 0.000 0.872 49 P CB -0.172 31.565 31.700 0.062 0.000 0.790 50 F N -0.951 118.934 119.950 -0.107 0.000 2.102 50 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 50 F C 1.986 177.675 175.800 -0.186 0.000 1.105 50 F CA 1.484 59.360 58.000 -0.206 0.000 1.239 50 F CB -0.814 37.964 39.000 -0.370 0.000 0.991 50 F HN -0.205 nan 8.300 nan 0.000 0.474 51 F N -0.252 119.749 119.950 0.085 0.000 2.325 51 F HA -0.070 4.456 4.527 -0.001 0.000 0.299 51 F C 1.929 177.685 175.800 -0.074 0.000 1.090 51 F CA 0.489 58.470 58.000 -0.032 0.000 1.392 51 F CB -0.285 38.775 39.000 0.100 0.000 1.053 51 F HN -0.033 nan 8.300 nan 0.000 0.521 52 L N -0.715 120.581 121.223 0.122 0.000 2.509 52 L HA -0.007 4.332 4.340 -0.001 0.000 0.222 52 L C 0.476 177.347 176.870 0.002 0.000 1.123 52 L CA 0.191 55.071 54.840 0.066 0.000 0.856 52 L CB -0.151 41.955 42.059 0.078 0.000 0.985 52 L HN -0.112 nan 8.230 nan 0.000 0.456 53 D N 0.106 120.473 120.400 -0.055 0.000 2.358 53 D HA 0.078 4.717 4.640 -0.001 0.000 0.258 53 D C 0.981 177.235 176.300 -0.078 0.000 1.223 53 D CA 0.384 54.341 54.000 -0.072 0.000 0.886 53 D CB 1.754 42.487 40.800 -0.113 0.000 1.120 53 D HN 0.147 nan 8.370 nan 0.000 0.482 54 A N 3.398 126.193 122.820 -0.042 0.000 2.066 54 A HA 0.080 4.400 4.320 -0.001 0.000 0.218 54 A C 1.975 179.536 177.584 -0.037 0.000 1.157 54 A CA 1.170 53.186 52.037 -0.035 0.000 0.670 54 A CB -0.261 18.727 19.000 -0.019 0.000 0.804 54 A HN 0.628 nan 8.150 nan 0.000 0.453 55 G N -0.147 108.630 108.800 -0.038 0.000 2.448 55 G HA2 0.090 4.050 3.960 -0.001 0.000 0.218 55 G HA3 0.090 4.050 3.960 -0.001 0.000 0.218 55 G C 0.680 175.564 174.900 -0.026 0.000 1.135 55 G CA 0.236 45.320 45.100 -0.026 0.000 0.784 55 G HN 0.470 nan 8.290 nan 0.000 0.543 56 I N 2.107 122.640 120.570 -0.062 0.000 2.416 56 I HA 0.192 4.361 4.170 -0.001 0.000 0.288 56 I C -2.019 174.090 176.117 -0.013 0.000 1.051 56 I CA -2.004 59.264 61.300 -0.053 0.000 1.375 56 I CB 1.363 39.237 38.000 -0.210 0.000 1.407 56 I HN -0.089 nan 8.210 nan 0.000 0.516 57 P HA 0.029 nan 4.420 nan 0.000 0.267 57 P C 0.078 177.370 177.300 -0.013 0.000 1.200 57 P CA 0.008 63.127 63.100 0.031 0.000 0.772 57 P CB 0.582 32.316 31.700 0.057 0.000 0.855 58 E N 1.238 121.406 120.200 -0.052 0.000 2.204 58 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 58 E C 1.697 178.269 176.600 -0.046 0.000 0.989 58 E CA 1.050 57.428 56.400 -0.037 0.000 0.824 58 E CB -0.150 29.529 29.700 -0.036 0.000 0.756 58 E HN 0.675 nan 8.360 nan 0.000 0.477 59 E N 0.634 120.737 120.200 -0.162 0.000 2.077 59 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 59 E C 1.495 178.025 176.600 -0.117 0.000 0.989 59 E CA 1.161 57.435 56.400 -0.210 0.000 0.800 59 E CB -0.432 29.029 29.700 -0.400 0.000 0.746 59 E HN 0.482 nan 8.360 nan 0.000 0.452 60 Y N 1.215 121.571 120.300 0.093 0.000 2.373 60 Y HA 0.026 4.575 4.550 -0.001 0.000 0.293 60 Y C 2.361 178.421 175.900 0.267 0.000 1.129 60 Y CA 0.734 58.929 58.100 0.158 0.000 1.226 60 Y CB 0.103 38.653 38.460 0.149 0.000 1.000 60 Y HN -0.045 nan 8.280 nan 0.000 0.549 61 K N 0.398 120.976 120.400 0.296 0.000 2.025 61 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 61 K C 1.835 178.683 176.600 0.412 0.000 1.049 61 K CA 1.321 57.826 56.287 0.363 0.000 0.933 61 K CB -0.290 32.324 32.500 0.189 0.000 0.714 61 K HN 0.294 nan 8.250 nan 0.000 0.438 62 L N 0.896 122.259 121.223 0.234 0.000 2.141 62 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 62 L C 2.552 179.542 176.870 0.201 0.000 1.094 62 L CA 1.077 56.028 54.840 0.185 0.000 0.763 62 L CB -0.367 41.754 42.059 0.104 0.000 0.908 62 L HN 0.277 nan 8.230 nan 0.000 0.437 63 E N 0.263 120.590 120.200 0.211 0.000 2.085 63 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 63 E C 2.120 178.846 176.600 0.210 0.000 0.994 63 E CA 1.764 58.284 56.400 0.201 0.000 0.801 63 E CB 0.145 29.991 29.700 0.244 0.000 0.743 63 E HN 0.276 nan 8.360 nan 0.000 0.453 64 V N 0.936 121.019 119.914 0.281 0.000 2.302 64 V HA -0.180 3.939 4.120 -0.001 0.000 0.243 64 V C 2.131 178.414 176.094 0.314 0.000 1.036 64 V CA 1.745 64.189 62.300 0.241 0.000 1.020 64 V CB -0.685 31.244 31.823 0.177 0.000 0.657 64 V HN 0.316 nan 8.190 nan 0.000 0.453 65 D N 0.729 121.400 120.400 0.451 0.000 2.191 65 D HA -0.273 4.366 4.640 -0.001 0.000 0.190 65 D C 1.950 178.363 176.300 0.189 0.000 1.007 65 D CA 2.111 56.289 54.000 0.297 0.000 0.865 65 D CB -0.275 40.636 40.800 0.184 0.000 0.929 65 D HN 0.427 nan 8.370 nan 0.000 0.447 66 N N -0.381 118.425 118.700 0.176 0.000 2.084 66 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 66 N C 1.732 177.312 175.510 0.116 0.000 1.030 66 N CA 1.329 54.458 53.050 0.131 0.000 0.849 66 N CB -0.160 38.399 38.487 0.120 0.000 1.012 66 N HN -0.030 nan 8.380 nan 0.000 0.423 67 R N 0.490 121.063 120.500 0.121 0.000 2.117 67 R HA 0.000 4.340 4.340 -0.001 0.000 0.243 67 R C 1.893 178.253 176.300 0.100 0.000 1.143 67 R CA 1.318 57.478 56.100 0.100 0.000 0.968 67 R CB -0.603 29.747 30.300 0.084 0.000 0.863 67 R HN 0.411 nan 8.270 nan 0.000 0.444 68 I N -0.755 119.887 120.570 0.120 0.000 2.277 68 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 68 I C 2.079 178.262 176.117 0.110 0.000 1.094 68 I CA 0.973 62.341 61.300 0.114 0.000 1.393 68 I CB -0.191 37.895 38.000 0.144 0.000 1.078 68 I HN 0.091 nan 8.210 nan 0.000 0.417 69 I N 0.537 121.168 120.570 0.103 0.000 2.163 69 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 69 I C 2.754 178.885 176.117 0.024 0.000 1.085 69 I CA 1.385 62.729 61.300 0.072 0.000 1.347 69 I CB -0.453 37.572 38.000 0.040 0.000 1.044 69 I HN 0.183 nan 8.210 nan 0.000 0.408 70 R N 0.537 121.064 120.500 0.044 0.000 2.083 70 R HA -0.218 4.122 4.340 -0.001 0.000 0.237 70 R C 2.258 178.639 176.300 0.134 0.000 1.137 70 R CA 1.629 57.785 56.100 0.094 0.000 0.951 70 R CB -0.687 29.698 30.300 0.141 0.000 0.851 70 R HN 0.545 nan 8.270 nan 0.000 0.434 71 Q N 0.137 120.009 119.800 0.120 0.000 2.050 71 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 71 Q C 2.257 178.355 176.000 0.164 0.000 0.980 71 Q CA 1.658 57.534 55.803 0.122 0.000 0.840 71 Q CB -0.215 28.581 28.738 0.096 0.000 0.898 71 Q HN 0.379 nan 8.270 nan 0.000 0.424 72 A N 1.032 123.978 122.820 0.210 0.000 1.858 72 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 72 A C 2.049 179.881 177.584 0.413 0.000 1.190 72 A CA 1.248 53.514 52.037 0.382 0.000 0.617 72 A CB -0.751 18.509 19.000 0.434 0.000 0.827 72 A HN 0.297 nan 8.150 nan 0.000 0.443 73 L N -0.674 120.714 121.223 0.275 0.000 2.217 73 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 73 L C 1.871 178.935 176.870 0.323 0.000 1.107 73 L CA 1.219 56.197 54.840 0.231 0.000 0.783 73 L CB -0.908 40.910 42.059 -0.402 0.000 0.919 73 L HN 0.293 nan 8.230 nan 0.000 0.442 74 D N 0.241 120.815 120.400 0.290 0.000 2.149 74 D HA -0.199 4.441 4.640 -0.001 0.000 0.198 74 D C 2.247 178.600 176.300 0.089 0.000 0.990 74 D CA 1.037 55.176 54.000 0.233 0.000 0.839 74 D CB -0.025 40.872 40.800 0.161 0.000 0.948 74 D HN 0.066 nan 8.370 nan 0.000 0.460 75 R N -0.287 120.216 120.500 0.006 0.000 2.075 75 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 75 R C 2.072 178.169 176.300 -0.339 0.000 1.126 75 R CA 1.029 56.969 56.100 -0.267 0.000 0.963 75 R CB -0.820 29.219 30.300 -0.436 0.000 0.858 75 R HN 0.157 nan 8.270 nan 0.000 0.435 76 F N 0.149 120.062 119.950 -0.060 0.000 2.234 76 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 76 F C 1.882 177.680 175.800 -0.002 0.000 1.087 76 F CA 0.845 58.849 58.000 0.006 0.000 1.340 76 F CB -0.161 38.882 39.000 0.070 0.000 1.031 76 F HN -0.014 nan 8.300 nan 0.000 0.500 77 L N -0.280 121.057 121.223 0.190 0.000 2.189 77 L HA -0.228 4.112 4.340 -0.001 0.000 0.214 77 L C 1.975 178.869 176.870 0.040 0.000 1.097 77 L CA 1.320 56.231 54.840 0.118 0.000 0.764 77 L CB -0.367 41.760 42.059 0.114 0.000 0.900 77 L HN 0.195 nan 8.230 nan 0.000 0.436 78 E N -0.670 119.516 120.200 -0.024 0.000 2.431 78 E HA 0.168 4.518 4.350 -0.001 0.000 0.200 78 E C 0.975 177.528 176.600 -0.078 0.000 0.995 78 E CA 0.345 56.705 56.400 -0.066 0.000 0.915 78 E CB 0.419 30.048 29.700 -0.117 0.000 0.930 78 E HN 0.390 nan 8.360 nan 0.000 0.496 79 A N 1.574 124.349 122.820 -0.076 0.000 2.296 79 A HA 0.128 4.448 4.320 -0.001 0.000 0.276 79 A C 0.108 177.747 177.584 0.092 0.000 1.356 79 A CA -0.381 51.660 52.037 0.006 0.000 0.825 79 A CB 0.037 19.116 19.000 0.132 0.000 1.308 79 A HN -0.123 nan 8.150 nan 0.000 0.515 80 D N -0.307 120.180 120.400 0.145 0.000 2.423 80 D HA 0.271 4.910 4.640 -0.001 0.000 0.238 80 D C 1.060 177.425 176.300 0.109 0.000 1.142 80 D CA 0.549 54.616 54.000 0.112 0.000 0.884 80 D CB 0.994 41.860 40.800 0.111 0.000 1.199 80 D HN 0.300 nan 8.370 nan 0.000 0.438 81 S N 0.565 116.302 115.700 0.063 0.000 2.489 81 S HA -0.116 4.354 4.470 -0.001 0.000 0.228 81 S C 1.101 175.704 174.600 0.004 0.000 0.995 81 S CA 0.511 58.730 58.200 0.032 0.000 0.934 81 S CB 0.033 63.246 63.200 0.022 0.000 0.771 81 S HN 0.596 nan 8.310 nan 0.000 0.522 82 D N 0.604 121.019 120.400 0.026 0.000 2.349 82 D HA 0.072 4.711 4.640 -0.001 0.000 0.214 82 D C 0.359 176.653 176.300 -0.010 0.000 1.063 82 D CA -0.161 53.847 54.000 0.013 0.000 0.847 82 D CB -0.313 40.512 40.800 0.041 0.000 0.933 82 D HN 0.275 nan 8.370 nan 0.000 0.513 83 L N 1.188 122.422 121.223 0.019 0.000 2.490 83 L HA 0.103 4.443 4.340 -0.001 0.000 0.274 83 L C 0.698 177.498 176.870 -0.117 0.000 1.201 83 L CA -0.185 54.677 54.840 0.036 0.000 0.869 83 L CB 0.790 42.993 42.059 0.239 0.000 1.123 83 L HN -0.090 nan 8.230 nan 0.000 0.484 84 L N 4.943 126.093 121.223 -0.122 0.000 2.371 84 L HA 0.338 4.678 4.340 -0.001 0.000 0.272 84 L C -0.157 176.525 176.870 -0.312 0.000 1.124 84 L CA -0.206 54.461 54.840 -0.289 0.000 0.816 84 L CB 1.005 42.885 42.059 -0.300 0.000 1.129 84 L HN 0.487 nan 8.230 nan 0.000 0.448 85 I N 2.815 123.058 120.570 -0.545 0.000 2.405 85 I HA 0.244 4.413 4.170 -0.001 0.000 0.280 85 I C -0.734 175.264 176.117 -0.198 0.000 1.027 85 I CA -0.223 60.793 61.300 -0.473 0.000 1.161 85 I CB 0.642 38.148 38.000 -0.824 0.000 1.300 85 I HN 0.295 nan 8.210 nan 0.000 0.463 86 F N 6.501 126.452 119.950 0.002 0.000 2.420 86 F HA 0.524 5.051 4.527 -0.001 0.000 0.352 86 F C 0.363 176.223 175.800 0.100 0.000 1.108 86 F CA -0.116 57.913 58.000 0.047 0.000 1.162 86 F CB 0.938 39.957 39.000 0.032 0.000 1.118 86 F HN 0.244 nan 8.300 nan 0.000 0.510 87 M N 2.982 122.719 119.600 0.229 0.000 2.326 87 M HA 0.301 4.781 4.480 -0.001 0.000 0.292 87 M C -1.065 175.280 176.300 0.076 0.000 1.081 87 M CA -0.755 54.643 55.300 0.164 0.000 0.919 87 M CB 2.175 34.882 32.600 0.178 0.000 1.634 87 M HN 0.423 nan 8.290 nan 0.000 0.451 88 N N 2.754 121.469 118.700 0.026 0.000 2.470 88 N HA 0.215 4.955 4.740 -0.001 0.000 0.268 88 N C -1.087 174.338 175.510 -0.142 0.000 1.136 88 N CA 0.060 53.081 53.050 -0.048 0.000 0.961 88 N CB 0.695 39.147 38.487 -0.059 0.000 1.067 88 N HN 0.377 nan 8.380 nan 0.000 0.468 89 Q N 1.368 121.066 119.800 -0.169 0.000 2.263 89 Q HA 0.140 4.479 4.340 -0.001 0.000 0.266 89 Q C -1.473 174.403 176.000 -0.206 0.000 1.002 89 Q CA -0.651 54.997 55.803 -0.258 0.000 0.790 89 Q CB 2.093 30.585 28.738 -0.410 0.000 1.272 89 Q HN 0.568 nan 8.270 nan 0.000 0.435 90 D N 1.362 121.655 120.400 -0.178 0.000 2.425 90 D HA 0.145 4.785 4.640 -0.001 0.000 0.247 90 D C 0.841 177.055 176.300 -0.142 0.000 1.147 90 D CA 0.327 54.251 54.000 -0.127 0.000 0.879 90 D CB 1.485 42.236 40.800 -0.082 0.000 1.179 90 D HN 0.641 nan 8.370 nan 0.000 0.456 91 A N 5.304 128.049 122.820 -0.124 0.000 1.865 91 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 91 A C 1.897 179.461 177.584 -0.033 0.000 1.191 91 A CA 1.286 53.223 52.037 -0.166 0.000 0.623 91 A CB -0.368 18.493 19.000 -0.231 0.000 0.826 91 A HN 0.726 nan 8.150 nan 0.000 0.444 92 N N 0.183 118.954 118.700 0.118 0.000 2.120 92 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 92 N C 1.727 177.251 175.510 0.024 0.000 1.024 92 N CA 1.547 54.682 53.050 0.142 0.000 0.852 92 N CB -0.492 38.044 38.487 0.082 0.000 1.003 92 N HN 0.513 nan 8.380 nan 0.000 0.424 93 L N 0.287 121.497 121.223 -0.021 0.000 2.141 93 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 93 L C 2.196 179.029 176.870 -0.061 0.000 1.094 93 L CA 0.402 55.219 54.840 -0.039 0.000 0.763 93 L CB -0.274 41.759 42.059 -0.043 0.000 0.908 93 L HN 0.087 nan 8.230 nan 0.000 0.437 94 L N -0.782 120.376 121.223 -0.108 0.000 2.217 94 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 94 L C 2.165 178.971 176.870 -0.106 0.000 1.107 94 L CA 1.529 56.283 54.840 -0.143 0.000 0.783 94 L CB -0.244 41.659 42.059 -0.260 0.000 0.919 94 L HN 0.216 nan 8.230 nan 0.000 0.442 95 M N -1.814 117.730 119.600 -0.093 0.000 2.561 95 M HA 0.062 4.542 4.480 -0.001 0.000 0.238 95 M C 1.637 177.850 176.300 -0.145 0.000 1.131 95 M CA 0.938 56.170 55.300 -0.113 0.000 1.046 95 M CB -0.194 32.408 32.600 0.004 0.000 1.532 95 M HN 0.149 nan 8.290 nan 0.000 0.497 96 L N 0.231 121.407 121.223 -0.078 0.000 2.127 96 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 96 L C 0.878 177.711 176.870 -0.062 0.000 1.089 96 L CA 1.288 56.089 54.840 -0.066 0.000 0.757 96 L CB -0.535 41.504 42.059 -0.033 0.000 0.899 96 L HN 0.431 nan 8.230 nan 0.000 0.434 97 D N -3.111 117.269 120.400 -0.033 0.000 2.819 97 D HA -0.020 4.620 4.640 -0.001 0.000 0.326 97 D C 0.199 176.573 176.300 0.125 0.000 1.408 97 D CA -0.564 53.463 54.000 0.045 0.000 0.811 97 D CB -0.476 40.363 40.800 0.065 0.000 1.148 97 D HN 0.204 nan 8.370 nan 0.000 0.457 98 H N 0.532 119.615 119.070 0.023 0.000 2.690 98 H HA -0.183 4.372 4.556 -0.001 0.000 0.309 98 H C 1.456 176.808 175.328 0.040 0.000 1.138 98 H CA 1.282 57.337 56.048 0.012 0.000 1.142 98 H CB -1.526 28.239 29.762 0.005 0.000 1.410 98 H HN 0.670 nan 8.280 nan 0.000 0.409 99 G N 0.060 108.936 108.800 0.127 0.000 2.166 99 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.260 99 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.260 99 G C 0.914 176.011 174.900 0.328 0.000 0.986 99 G CA 1.217 46.456 45.100 0.232 0.000 0.683 99 G HN 0.642 nan 8.290 nan 0.000 0.527 100 E N 0.680 121.005 120.200 0.210 0.000 2.031 100 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 100 E C 2.812 179.482 176.600 0.116 0.000 0.994 100 E CA 2.107 58.596 56.400 0.149 0.000 0.800 100 E CB -0.258 29.503 29.700 0.103 0.000 0.752 100 E HN 0.810 nan 8.360 nan 0.000 0.447 101 S N -0.042 115.729 115.700 0.118 0.000 2.356 101 S HA -0.194 4.276 4.470 -0.001 0.000 0.223 101 S C 1.988 176.643 174.600 0.092 0.000 1.032 101 S CA 1.030 59.282 58.200 0.087 0.000 1.005 101 S CB -0.784 62.468 63.200 0.088 0.000 0.867 101 S HN 0.415 nan 8.310 nan 0.000 0.449 102 F N 2.232 122.192 119.950 0.016 0.000 2.069 102 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 102 F C 2.072 177.807 175.800 -0.108 0.000 1.113 102 F CA 1.468 59.458 58.000 -0.016 0.000 1.214 102 F CB -0.727 38.304 39.000 0.051 0.000 0.978 102 F HN 0.282 nan 8.300 nan 0.000 0.474 103 L N 0.873 122.065 121.223 -0.051 0.000 2.079 103 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 103 L C 2.193 178.841 176.870 -0.370 0.000 1.081 103 L CA 1.942 56.549 54.840 -0.387 0.000 0.752 103 L CB -0.994 40.831 42.059 -0.389 0.000 0.896 103 L HN 0.267 nan 8.230 nan 0.000 0.433 104 E N -0.941 119.134 120.200 -0.207 0.000 2.110 104 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 104 E C 2.098 178.589 176.600 -0.181 0.000 0.988 104 E CA 1.284 57.587 56.400 -0.162 0.000 0.804 104 E CB -0.311 29.344 29.700 -0.075 0.000 0.745 104 E HN 0.427 nan 8.360 nan 0.000 0.458 105 L N 1.108 122.189 121.223 -0.236 0.000 2.046 105 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 105 L C 1.985 178.680 176.870 -0.292 0.000 1.077 105 L CA 1.523 56.224 54.840 -0.231 0.000 0.747 105 L CB -0.374 41.491 42.059 -0.324 0.000 0.896 105 L HN 0.097 nan 8.230 nan 0.000 0.432 106 L N -0.707 120.174 121.223 -0.570 0.000 2.027 106 L HA -0.212 4.128 4.340 -0.001 0.000 0.206 106 L C 2.637 179.344 176.870 -0.272 0.000 1.074 106 L CA 1.481 55.950 54.840 -0.619 0.000 0.745 106 L CB -0.644 40.877 42.059 -0.895 0.000 0.898 106 L HN 0.249 nan 8.230 nan 0.000 0.433 107 K N 0.025 120.255 120.400 -0.284 0.000 2.113 107 K HA -0.284 4.036 4.320 -0.001 0.000 0.208 107 K C 1.987 178.541 176.600 -0.077 0.000 1.047 107 K CA 1.843 58.020 56.287 -0.183 0.000 0.928 107 K CB -0.182 32.192 32.500 -0.210 0.000 0.716 107 K HN 0.345 nan 8.250 nan 0.000 0.446 108 E N 0.123 120.291 120.200 -0.054 0.000 2.058 108 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 108 E C 1.543 178.098 176.600 -0.075 0.000 0.997 108 E CA 1.394 57.763 56.400 -0.051 0.000 0.801 108 E CB -0.073 29.611 29.700 -0.027 0.000 0.746 108 E HN 0.361 nan 8.360 nan 0.000 0.450 109 Y N 0.736 121.002 120.300 -0.057 0.000 2.516 109 Y HA -0.007 4.543 4.550 -0.001 0.000 0.291 109 Y C 2.210 178.127 175.900 0.029 0.000 1.131 109 Y CA 1.089 59.196 58.100 0.010 0.000 1.281 109 Y CB -0.008 38.495 38.460 0.072 0.000 1.013 109 Y HN 0.192 nan 8.280 nan 0.000 0.554 110 E N 0.331 120.608 120.200 0.128 0.000 2.051 110 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 110 E C 2.392 179.003 176.600 0.020 0.000 0.991 110 E CA 1.078 57.520 56.400 0.070 0.000 0.799 110 E CB -0.104 29.618 29.700 0.037 0.000 0.748 110 E HN 0.398 nan 8.360 nan 0.000 0.449 111 A N 1.399 124.212 122.820 -0.013 0.000 1.917 111 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 111 A C 2.008 179.563 177.584 -0.047 0.000 1.182 111 A CA 1.916 53.932 52.037 -0.035 0.000 0.633 111 A CB -0.414 18.552 19.000 -0.056 0.000 0.819 111 A HN 0.182 nan 8.150 nan 0.000 0.448 112 K N -1.891 118.461 120.400 -0.079 0.000 2.432 112 K HA 0.189 4.508 4.320 -0.001 0.000 0.196 112 K C 0.909 177.496 176.600 -0.022 0.000 1.038 112 K CA 0.558 56.790 56.287 -0.092 0.000 0.986 112 K CB 0.026 32.392 32.500 -0.222 0.000 0.782 112 K HN 0.689 nan 8.250 nan 0.000 0.485 113 G N 1.179 109.986 108.800 0.012 0.000 2.174 113 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.140 113 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.140 113 G C -0.119 174.791 174.900 0.016 0.000 1.031 113 G CA -0.760 44.349 45.100 0.016 0.000 0.728 113 G HN 0.134 nan 8.290 nan 0.000 0.496 114 I N 2.252 122.845 120.570 0.038 0.000 2.479 114 I HA 0.232 4.401 4.170 -0.001 0.000 0.279 114 I C 0.520 176.582 176.117 -0.091 0.000 1.102 114 I CA -0.619 60.651 61.300 -0.051 0.000 1.196 114 I CB 0.526 38.511 38.000 -0.024 0.000 1.427 114 I HN 0.138 nan 8.210 nan 0.000 0.503 115 E N 3.460 123.581 120.200 -0.132 0.000 2.604 115 E HA -0.092 4.257 4.350 -0.001 0.000 0.267 115 E C 0.959 177.429 176.600 -0.216 0.000 0.970 115 E CA 0.218 56.542 56.400 -0.127 0.000 0.956 115 E CB 0.913 30.541 29.700 -0.121 0.000 0.939 115 E HN 0.569 nan 8.360 nan 0.000 0.465 116 L N 2.754 123.969 121.223 -0.014 0.000 2.362 116 L HA -0.155 4.184 4.340 -0.001 0.000 0.219 116 L C 2.137 179.044 176.870 0.062 0.000 1.134 116 L CA 0.636 55.555 54.840 0.131 0.000 0.807 116 L CB -0.544 41.596 42.059 0.135 0.000 0.927 116 L HN 0.671 nan 8.230 nan 0.000 0.447 117 H N -0.622 118.444 119.070 -0.006 0.000 2.547 117 H HA 0.032 4.587 4.556 -0.001 0.000 0.266 117 H C 1.427 176.675 175.328 -0.133 0.000 0.988 117 H CA 0.019 56.043 56.048 -0.041 0.000 1.147 117 H CB -0.012 29.728 29.762 -0.037 0.000 1.365 117 H HN 0.341 nan 8.280 nan 0.000 0.589 118 R N 0.003 120.172 120.500 -0.551 0.000 2.317 118 R HA 0.174 4.514 4.340 -0.001 0.000 0.208 118 R C -0.475 175.456 176.300 -0.614 0.000 0.914 118 R CA -0.134 55.617 56.100 -0.582 0.000 1.060 118 R CB 0.300 30.155 30.300 -0.742 0.000 1.015 118 R HN 0.107 nan 8.270 nan 0.000 0.498 119 F N 0.930 120.721 119.950 -0.265 0.000 2.405 119 F HA 0.248 4.774 4.527 -0.001 0.000 0.355 119 F C 0.150 175.800 175.800 -0.249 0.000 1.121 119 F CA -0.866 56.984 58.000 -0.249 0.000 1.112 119 F CB 1.294 40.197 39.000 -0.162 0.000 1.126 119 F HN -0.316 nan 8.300 nan 0.000 0.481 120 V N 5.338 125.132 119.914 -0.200 0.000 2.513 120 V HA 0.384 4.503 4.120 -0.001 0.000 0.299 120 V C -0.625 175.430 176.094 -0.065 0.000 1.035 120 V CA -0.781 61.352 62.300 -0.279 0.000 0.889 120 V CB 1.911 33.230 31.823 -0.840 0.000 0.988 120 V HN 0.420 nan 8.190 nan 0.000 0.440 121 L N 4.134 125.363 121.223 0.009 0.000 2.345 121 L HA 0.454 4.793 4.340 -0.001 0.000 0.274 121 L C 0.177 177.058 176.870 0.018 0.000 0.999 121 L CA 0.098 54.960 54.840 0.037 0.000 0.849 121 L CB 1.422 43.515 42.059 0.057 0.000 1.220 121 L HN 0.637 nan 8.230 nan 0.000 0.422 122 E N 4.712 124.935 120.200 0.039 0.000 2.070 122 E HA 0.252 4.601 4.350 -0.001 0.000 0.282 122 E C -0.694 175.889 176.600 -0.030 0.000 1.104 122 E CA -0.205 56.218 56.400 0.039 0.000 0.876 122 E CB 0.934 30.682 29.700 0.080 0.000 1.055 122 E HN 0.343 nan 8.360 nan 0.000 0.401 123 I N 2.134 122.677 120.570 -0.045 0.000 2.460 123 I HA 0.122 4.292 4.170 -0.001 0.000 0.298 123 I C 0.150 176.228 176.117 -0.066 0.000 0.989 123 I CA -0.216 61.030 61.300 -0.089 0.000 1.173 123 I CB 2.089 40.015 38.000 -0.124 0.000 1.338 123 I HN 0.226 nan 8.210 nan 0.000 0.456 124 T N 4.548 119.045 114.554 -0.094 0.000 2.821 124 T HA 0.211 4.560 4.350 -0.001 0.000 0.307 124 T C 0.827 175.439 174.700 -0.146 0.000 1.034 124 T CA -0.492 61.540 62.100 -0.113 0.000 0.953 124 T CB 0.855 69.622 68.868 -0.169 0.000 0.968 124 T HN 0.686 nan 8.240 nan 0.000 0.462 125 E N 2.407 122.572 120.200 -0.058 0.000 2.107 125 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 125 E C 1.763 178.394 176.600 0.052 0.000 0.982 125 E CA 1.228 57.629 56.400 0.002 0.000 0.809 125 E CB -0.367 29.358 29.700 0.042 0.000 0.756 125 E HN 0.839 nan 8.360 nan 0.000 0.459 126 H N -0.344 118.771 119.070 0.076 0.000 2.524 126 H HA 0.145 4.700 4.556 -0.001 0.000 0.282 126 H C 0.694 176.067 175.328 0.074 0.000 1.016 126 H CA 0.959 57.051 56.048 0.073 0.000 1.270 126 H CB -0.116 29.677 29.762 0.051 0.000 1.394 126 H HN 0.084 nan 8.280 nan 0.000 0.568 127 N N 0.652 119.102 118.700 -0.416 0.000 2.457 127 N HA -0.054 4.686 4.740 -0.001 0.000 0.180 127 N C 0.030 175.549 175.510 0.014 0.000 1.050 127 N CA 0.020 52.964 53.050 -0.178 0.000 0.906 127 N CB -0.353 37.998 38.487 -0.227 0.000 0.968 127 N HN 0.208 nan 8.380 nan 0.000 0.445 128 F N 2.714 122.602 119.950 -0.104 0.000 2.495 128 F HA 0.054 4.581 4.527 -0.001 0.000 0.365 128 F C 1.500 177.279 175.800 -0.035 0.000 1.090 128 F CA -0.510 57.450 58.000 -0.066 0.000 1.235 128 F CB 0.790 39.756 39.000 -0.056 0.000 1.119 128 F HN 0.080 nan 8.300 nan 0.000 0.562 129 E N 3.292 123.117 120.200 -0.626 0.000 2.562 129 E HA 0.215 4.564 4.350 -0.001 0.000 0.214 129 E C 0.871 177.026 176.600 -0.742 0.000 0.979 129 E CA 0.111 56.200 56.400 -0.518 0.000 1.002 129 E CB -0.082 29.460 29.700 -0.264 0.000 1.048 129 E HN 0.664 nan 8.360 nan 0.000 0.488 130 G N 1.319 109.216 108.800 -1.505 0.000 2.611 130 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.273 130 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.273 130 G C -0.482 174.079 174.900 -0.566 0.000 1.305 130 G CA -0.292 44.214 45.100 -0.990 0.000 1.010 130 G HN 0.076 nan 8.290 nan 0.000 0.509 131 D N -0.449 119.911 120.400 -0.067 0.000 2.346 131 D HA -0.005 4.635 4.640 -0.001 0.000 0.260 131 D C 1.454 177.982 176.300 0.381 0.000 1.252 131 D CA -0.532 53.535 54.000 0.111 0.000 0.895 131 D CB 0.874 41.727 40.800 0.089 0.000 1.097 131 D HN 0.088 nan 8.370 nan 0.000 0.489 132 I N 4.220 125.002 120.570 0.353 0.000 2.248 132 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 132 I C 1.761 178.022 176.117 0.239 0.000 1.107 132 I CA 1.576 63.103 61.300 0.378 0.000 1.373 132 I CB 0.042 38.178 38.000 0.225 0.000 1.055 132 I HN 0.444 nan 8.210 nan 0.000 0.418 133 E N -0.292 120.020 120.200 0.187 0.000 2.274 133 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 133 E C 2.023 178.763 176.600 0.233 0.000 0.996 133 E CA 0.928 57.436 56.400 0.180 0.000 0.840 133 E CB -0.247 29.517 29.700 0.105 0.000 0.772 133 E HN 0.681 nan 8.360 nan 0.000 0.491 134 Q N 0.499 120.423 119.800 0.206 0.000 2.096 134 Q HA -0.092 4.248 4.340 -0.001 0.000 0.197 134 Q C 2.216 178.330 176.000 0.191 0.000 0.964 134 Q CA 0.511 56.441 55.803 0.211 0.000 0.838 134 Q CB 0.002 28.866 28.738 0.211 0.000 0.906 134 Q HN 0.174 nan 8.270 nan 0.000 0.444 135 L N -0.044 121.224 121.223 0.076 0.000 2.042 135 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 135 L C 2.054 178.881 176.870 -0.071 0.000 1.076 135 L CA 1.958 56.681 54.840 -0.195 0.000 0.749 135 L CB -1.029 40.579 42.059 -0.752 0.000 0.893 135 L HN 0.388 nan 8.230 nan 0.000 0.432 136 Y N -0.503 119.765 120.300 -0.054 0.000 2.207 136 Y HA -0.302 4.248 4.550 -0.001 0.000 0.287 136 Y C 2.754 178.682 175.900 0.046 0.000 1.156 136 Y CA 2.151 60.244 58.100 -0.011 0.000 1.182 136 Y CB -0.516 37.960 38.460 0.027 0.000 0.979 136 Y HN 0.590 nan 8.280 nan 0.000 0.521 137 H N -0.259 118.805 119.070 -0.010 0.000 2.293 137 H HA -0.217 4.339 4.556 -0.001 0.000 0.300 137 H C 2.451 177.729 175.328 -0.083 0.000 1.082 137 H CA 2.543 58.561 56.048 -0.051 0.000 1.308 137 H CB -0.434 29.358 29.762 0.051 0.000 1.375 137 H HN 0.434 nan 8.280 nan 0.000 0.495 138 M N -0.127 119.435 119.600 -0.062 0.000 2.086 138 M HA -0.147 4.333 4.480 -0.001 0.000 0.261 138 M C 1.908 178.132 176.300 -0.127 0.000 1.067 138 M CA 1.742 56.983 55.300 -0.098 0.000 1.116 138 M CB -0.201 32.361 32.600 -0.063 0.000 1.348 138 M HN 0.423 nan 8.290 nan 0.000 0.407 139 L N 0.555 121.639 121.223 -0.231 0.000 2.127 139 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 139 L C 2.833 179.643 176.870 -0.101 0.000 1.089 139 L CA 1.079 55.790 54.840 -0.215 0.000 0.757 139 L CB -1.167 40.757 42.059 -0.224 0.000 0.899 139 L HN 0.432 nan 8.230 nan 0.000 0.434 140 A N -0.273 122.410 122.820 -0.228 0.000 1.873 140 A HA -0.327 3.993 4.320 -0.001 0.000 0.218 140 A C 2.192 179.771 177.584 -0.008 0.000 1.193 140 A CA 2.025 53.948 52.037 -0.189 0.000 0.629 140 A CB -1.075 17.745 19.000 -0.300 0.000 0.826 140 A HN 0.433 nan 8.150 nan 0.000 0.447 141 Y N -0.989 119.257 120.300 -0.089 0.000 2.081 141 Y HA -0.334 4.215 4.550 -0.001 0.000 0.280 141 Y C 2.280 178.335 175.900 0.258 0.000 1.163 141 Y CA 2.056 60.188 58.100 0.053 0.000 1.135 141 Y CB -0.777 37.739 38.460 0.093 0.000 0.970 141 Y HN 0.459 nan 8.280 nan 0.000 0.498 142 Y N -0.401 120.005 120.300 0.178 0.000 2.081 142 Y HA -0.365 4.184 4.550 -0.001 0.000 0.280 142 Y C 2.708 178.674 175.900 0.110 0.000 1.163 142 Y CA 1.698 59.890 58.100 0.153 0.000 1.135 142 Y CB -0.320 38.192 38.460 0.086 0.000 0.970 142 Y HN 0.027 nan 8.280 nan 0.000 0.498 143 R N -0.434 120.177 120.500 0.185 0.000 2.105 143 R HA -0.157 4.183 4.340 -0.001 0.000 0.239 143 R C 2.168 178.471 176.300 0.005 0.000 1.135 143 R CA 1.855 58.001 56.100 0.077 0.000 0.967 143 R CB -0.759 29.553 30.300 0.019 0.000 0.861 143 R HN 0.419 nan 8.270 nan 0.000 0.442 144 T N -2.412 112.090 114.554 -0.086 0.000 3.155 144 T HA -0.112 4.238 4.350 -0.001 0.000 0.264 144 T C 1.090 175.560 174.700 -0.383 0.000 1.160 144 T CA 0.885 62.838 62.100 -0.245 0.000 1.075 144 T CB -0.183 68.465 68.868 -0.367 0.000 0.921 144 T HN 0.287 nan 8.240 nan 0.000 0.533 145 Y N 0.922 121.132 120.300 -0.149 0.000 2.458 145 Y HA 0.471 5.020 4.550 -0.001 0.000 0.256 145 Y C 2.027 177.902 175.900 -0.041 0.000 1.159 145 Y CA -0.259 57.769 58.100 -0.120 0.000 1.261 145 Y CB 0.251 38.609 38.460 -0.170 0.000 1.119 145 Y HN 0.376 nan 8.280 nan 0.000 0.524 146 G N 0.643 109.500 108.800 0.095 0.000 2.175 146 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 146 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 146 G C 0.187 175.161 174.900 0.122 0.000 0.982 146 G CA -0.158 45.002 45.100 0.101 0.000 0.641 146 G HN 0.256 nan 8.290 nan 0.000 0.527 147 I N 0.994 121.643 120.570 0.132 0.000 2.648 147 I HA 0.210 4.380 4.170 -0.001 0.000 0.284 147 I C 0.898 177.080 176.117 0.109 0.000 1.153 147 I CA 0.389 61.771 61.300 0.137 0.000 1.426 147 I CB 0.661 38.751 38.000 0.148 0.000 1.381 147 I HN 0.013 nan 8.210 nan 0.000 0.571 148 K N 5.887 126.330 120.400 0.072 0.000 2.098 148 K HA 0.598 4.918 4.320 -0.001 0.000 0.258 148 K C -0.867 175.750 176.600 0.028 0.000 0.973 148 K CA -0.587 55.714 56.287 0.024 0.000 0.898 148 K CB 1.397 33.870 32.500 -0.045 0.000 1.057 148 K HN 0.337 nan 8.250 nan 0.000 0.447 149 I N 1.914 122.497 120.570 0.022 0.000 2.465 149 I HA 0.426 4.595 4.170 -0.001 0.000 0.291 149 I C -0.594 175.538 176.117 0.024 0.000 1.014 149 I CA -0.785 60.527 61.300 0.019 0.000 1.093 149 I CB 1.394 39.401 38.000 0.011 0.000 1.267 149 I HN 0.643 nan 8.210 nan 0.000 0.431 150 A N 6.534 129.373 122.820 0.032 0.000 2.343 150 A HA 0.784 5.104 4.320 -0.001 0.000 0.316 150 A C -0.728 176.879 177.584 0.038 0.000 1.104 150 A CA -0.524 51.548 52.037 0.058 0.000 0.768 150 A CB 1.437 20.510 19.000 0.123 0.000 1.213 150 A HN 0.393 nan 8.150 nan 0.000 0.456 151 V N 2.464 122.399 119.914 0.034 0.000 2.539 151 V HA 0.327 4.446 4.120 -0.001 0.000 0.292 151 V C -0.120 175.996 176.094 0.038 0.000 1.045 151 V CA -0.598 61.719 62.300 0.027 0.000 0.945 151 V CB 1.524 33.365 31.823 0.030 0.000 0.993 151 V HN 0.918 nan 8.190 nan 0.000 0.464 152 D N 2.188 122.613 120.400 0.042 0.000 2.387 152 D HA 0.293 4.933 4.640 -0.001 0.000 0.255 152 D C 0.414 176.772 176.300 0.097 0.000 1.081 152 D CA -0.226 53.808 54.000 0.057 0.000 0.994 152 D CB 0.731 41.558 40.800 0.046 0.000 1.127 152 D HN 0.578 nan 8.370 nan 0.000 0.513 153 N N 0.117 118.878 118.700 0.101 0.000 2.708 153 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 153 N C -0.308 175.268 175.510 0.109 0.000 1.017 153 N CA 0.409 53.532 53.050 0.121 0.000 0.742 153 N CB -0.908 37.701 38.487 0.203 0.000 0.943 153 N HN 0.352 nan 8.380 nan 0.000 0.539 154 I N -0.428 120.191 120.570 0.081 0.000 2.696 154 I HA 0.283 4.453 4.170 -0.001 0.000 0.284 154 I C 1.948 178.118 176.117 0.088 0.000 1.129 154 I CA 1.490 62.831 61.300 0.068 0.000 1.410 154 I CB 0.503 38.520 38.000 0.029 0.000 1.399 154 I HN 0.509 nan 8.210 nan 0.000 0.579 155 G N 5.249 114.108 108.800 0.098 0.000 2.475 155 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.209 155 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.209 155 G C 1.036 176.089 174.900 0.255 0.000 1.127 155 G CA 0.509 45.704 45.100 0.157 0.000 0.681 155 G HN 0.544 nan 8.290 nan 0.000 0.517 156 K N -0.071 120.445 120.400 0.193 0.000 2.446 156 K HA 0.349 4.669 4.320 -0.001 0.000 0.238 156 K C 2.242 178.849 176.600 0.012 0.000 1.193 156 K CA 0.885 57.246 56.287 0.124 0.000 0.782 156 K CB -0.045 32.483 32.500 0.048 0.000 1.506 156 K HN 0.175 nan 8.250 nan 0.000 0.417 157 E N 0.276 120.441 120.200 -0.058 0.000 2.107 157 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 157 E C 0.037 176.471 176.600 -0.277 0.000 0.982 157 E CA 0.651 56.899 56.400 -0.253 0.000 0.809 157 E CB 0.079 29.557 29.700 -0.369 0.000 0.756 157 E HN -0.005 nan 8.360 nan 0.000 0.459 158 S N 0.924 116.587 115.700 -0.061 0.000 2.520 158 S HA 0.237 4.707 4.470 -0.001 0.000 0.324 158 S C -0.456 174.179 174.600 0.057 0.000 1.069 158 S CA -0.522 57.714 58.200 0.060 0.000 1.121 158 S CB 0.578 63.893 63.200 0.193 0.000 0.971 158 S HN 0.173 nan 8.310 nan 0.000 0.463 159 S N 3.496 119.224 115.700 0.047 0.000 2.440 159 S HA 0.358 4.828 4.470 -0.001 0.000 0.142 159 S C -0.993 173.634 174.600 0.046 0.000 1.578 159 S CA -0.858 57.374 58.200 0.053 0.000 1.260 159 S CB 0.080 63.319 63.200 0.066 0.000 1.407 159 S HN 0.478 nan 8.310 nan 0.000 0.392 160 N N 2.346 121.072 118.700 0.043 0.000 2.682 160 N HA 0.363 5.103 4.740 -0.001 0.000 0.252 160 N C 0.736 176.261 175.510 0.025 0.000 1.081 160 N CA -0.560 52.511 53.050 0.035 0.000 0.844 160 N CB 0.841 39.353 38.487 0.040 0.000 1.167 160 N HN 0.530 nan 8.380 nan 0.000 0.523 161 L N 0.769 122.004 121.223 0.020 0.000 2.263 161 L HA -0.183 4.157 4.340 -0.001 0.000 0.216 161 L C 1.179 178.049 176.870 0.000 0.000 1.111 161 L CA 0.998 55.843 54.840 0.009 0.000 0.773 161 L CB 0.009 42.073 42.059 0.007 0.000 0.906 161 L HN 0.416 nan 8.230 nan 0.000 0.439 162 D N -0.144 120.255 120.400 -0.000 0.000 2.085 162 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 162 D C 2.322 178.607 176.300 -0.026 0.000 0.981 162 D CA 0.937 54.928 54.000 -0.015 0.000 0.834 162 D CB -0.083 40.709 40.800 -0.012 0.000 0.992 162 D HN 0.198 nan 8.370 nan 0.000 0.457 163 R N 0.512 121.006 120.500 -0.010 0.000 2.096 163 R HA -0.109 4.231 4.340 -0.001 0.000 0.240 163 R C 2.615 178.910 176.300 -0.008 0.000 1.139 163 R CA 0.778 56.871 56.100 -0.012 0.000 0.952 163 R CB -0.697 29.618 30.300 0.024 0.000 0.854 163 R HN 0.284 nan 8.270 nan 0.000 0.436 164 I N 0.946 121.521 120.570 0.009 0.000 2.194 164 I HA -0.305 3.864 4.170 -0.001 0.000 0.246 164 I C 2.602 178.724 176.117 0.008 0.000 1.093 164 I CA 1.568 62.877 61.300 0.016 0.000 1.355 164 I CB -0.463 37.546 38.000 0.014 0.000 1.046 164 I HN 0.200 nan 8.210 nan 0.000 0.413 165 A N -0.114 122.700 122.820 -0.010 0.000 2.067 165 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 165 A C 2.148 179.708 177.584 -0.040 0.000 1.158 165 A CA 1.280 53.307 52.037 -0.017 0.000 0.661 165 A CB -0.379 18.607 19.000 -0.023 0.000 0.801 165 A HN 0.351 nan 8.150 nan 0.000 0.452 166 L N -0.838 120.330 121.223 -0.093 0.000 2.130 166 L HA 0.154 4.494 4.340 -0.001 0.000 0.200 166 L C 2.141 178.886 176.870 -0.209 0.000 1.075 166 L CA 1.079 55.756 54.840 -0.271 0.000 0.768 166 L CB -0.311 41.519 42.059 -0.382 0.000 0.933 166 L HN 0.279 nan 8.230 nan 0.000 0.451 167 L N -1.039 120.206 121.223 0.036 0.000 2.265 167 L HA -0.108 4.231 4.340 -0.001 0.000 0.215 167 L C 1.227 178.280 176.870 0.305 0.000 1.117 167 L CA 1.093 56.158 54.840 0.376 0.000 0.782 167 L CB -0.631 41.542 42.059 0.191 0.000 0.914 167 L HN 0.432 nan 8.230 nan 0.000 0.441 168 S N -0.163 115.638 115.700 0.169 0.000 3.550 168 S HA -0.079 4.390 4.470 -0.001 0.000 0.372 168 S C -1.796 172.858 174.600 0.089 0.000 0.966 168 S CA -0.346 57.925 58.200 0.119 0.000 1.229 168 S CB -0.755 62.536 63.200 0.152 0.000 0.917 168 S HN 0.310 nan 8.310 nan 0.000 0.496 169 P HA 0.245 nan 4.420 nan 0.000 0.273 169 P C 0.513 177.839 177.300 0.043 0.000 1.250 169 P CA -0.251 62.880 63.100 0.051 0.000 0.793 169 P CB 0.522 32.248 31.700 0.043 0.000 1.011 170 D N -0.401 120.023 120.400 0.040 0.000 2.271 170 D HA 0.127 4.767 4.640 -0.001 0.000 0.206 170 D C 0.568 176.903 176.300 0.059 0.000 0.967 170 D CA 1.035 55.061 54.000 0.044 0.000 0.867 170 D CB 0.448 41.269 40.800 0.035 0.000 0.960 170 D HN 0.236 nan 8.370 nan 0.000 0.509 171 L N 0.730 121.988 121.223 0.058 0.000 2.434 171 L HA 0.401 4.740 4.340 -0.001 0.000 0.260 171 L C -1.173 175.723 176.870 0.043 0.000 0.983 171 L CA -0.634 54.250 54.840 0.073 0.000 0.820 171 L CB 3.006 45.134 42.059 0.115 0.000 1.361 171 L HN -0.269 nan 8.230 nan 0.000 0.410 172 L N 2.715 123.946 121.223 0.014 0.000 2.313 172 L HA 0.512 4.852 4.340 -0.001 0.000 0.283 172 L C -0.437 176.401 176.870 -0.053 0.000 1.013 172 L CA -0.684 54.145 54.840 -0.018 0.000 0.816 172 L CB 1.784 43.817 42.059 -0.044 0.000 1.236 172 L HN 0.446 nan 8.230 nan 0.000 0.419 173 K N 4.601 124.984 120.400 -0.029 0.000 2.263 173 K HA 0.594 4.913 4.320 -0.001 0.000 0.272 173 K C -0.951 175.619 176.600 -0.050 0.000 1.033 173 K CA -0.374 55.887 56.287 -0.044 0.000 0.884 173 K CB 1.548 34.049 32.500 0.003 0.000 1.107 173 K HN 0.469 nan 8.250 nan 0.000 0.460 174 I N 3.067 123.566 120.570 -0.118 0.000 2.406 174 I HA 0.122 4.291 4.170 -0.001 0.000 0.290 174 I C -0.296 175.862 176.117 0.068 0.000 0.999 174 I CA -0.890 60.382 61.300 -0.048 0.000 1.124 174 I CB 1.691 39.582 38.000 -0.182 0.000 1.289 174 I HN 0.597 nan 8.210 nan 0.000 0.441 175 D N 6.679 127.142 120.400 0.106 0.000 2.181 175 D HA 0.382 5.022 4.640 -0.001 0.000 0.248 175 D C -0.243 176.125 176.300 0.115 0.000 1.020 175 D CA -0.500 53.559 54.000 0.099 0.000 0.891 175 D CB 1.728 42.559 40.800 0.052 0.000 1.187 175 D HN 0.461 nan 8.370 nan 0.000 0.443 176 L N 1.517 122.776 121.223 0.059 0.000 2.910 176 L HA 0.176 4.516 4.340 -0.001 0.000 0.252 176 L C 1.718 178.563 176.870 -0.041 0.000 1.195 176 L CA -0.181 54.657 54.840 -0.004 0.000 1.003 176 L CB -0.074 41.928 42.059 -0.095 0.000 1.328 176 L HN 0.443 nan 8.230 nan 0.000 0.540 177 Q N 0.800 120.583 119.800 -0.028 0.000 2.170 177 Q HA -0.173 4.167 4.340 -0.001 0.000 0.203 177 Q C 2.405 178.372 176.000 -0.055 0.000 0.976 177 Q CA 1.564 57.349 55.803 -0.031 0.000 0.858 177 Q CB -0.133 28.591 28.738 -0.023 0.000 0.907 177 Q HN 0.605 nan 8.270 nan 0.000 0.433 178 A N -0.036 122.715 122.820 -0.114 0.000 2.204 178 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 178 A C 0.774 178.277 177.584 -0.136 0.000 1.165 178 A CA 0.997 52.865 52.037 -0.281 0.000 0.671 178 A CB -0.124 18.456 19.000 -0.700 0.000 0.792 178 A HN 0.169 nan 8.150 nan 0.000 0.473 186 P HA 0.461 nan 4.420 nan 0.000 0.277 186 P C 0.661 177.910 177.300 -0.085 0.000 1.271 186 P CA -0.456 62.623 63.100 -0.035 0.000 0.795 186 P CB 0.328 32.071 31.700 0.073 0.000 1.101 187 S N -0.824 114.914 115.700 0.063 0.000 2.381 187 S HA -0.266 4.204 4.470 -0.001 0.000 0.230 187 S C 1.722 176.421 174.600 0.166 0.000 1.052 187 S CA 1.690 59.978 58.200 0.147 0.000 1.068 187 S CB -1.212 62.077 63.200 0.148 0.000 0.918 187 S HN 0.599 nan 8.310 nan 0.000 0.448 188 Y N 1.942 122.269 120.300 0.046 0.000 2.207 188 Y HA -0.160 4.390 4.550 -0.001 0.000 0.287 188 Y C 2.378 178.348 175.900 0.116 0.000 1.156 188 Y CA 1.907 60.052 58.100 0.074 0.000 1.182 188 Y CB -0.448 38.047 38.460 0.058 0.000 0.979 188 Y HN 0.379 nan 8.280 nan 0.000 0.521 189 E N -1.482 118.712 120.200 -0.010 0.000 2.158 189 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 189 E C 1.776 178.394 176.600 0.030 0.000 0.982 189 E CA 1.181 57.576 56.400 -0.009 0.000 0.823 189 E CB -0.303 29.412 29.700 0.026 0.000 0.766 189 E HN 0.737 nan 8.360 nan 0.000 0.468 190 H N -0.994 118.132 119.070 0.092 0.000 2.462 190 H HA -0.037 4.519 4.556 -0.001 0.000 0.292 190 H C 1.967 177.396 175.328 0.168 0.000 1.049 190 H CA 0.918 57.046 56.048 0.134 0.000 1.334 190 H CB 0.478 30.308 29.762 0.113 0.000 1.404 190 H HN 0.059 nan 8.280 nan 0.000 0.544 191 V N 0.657 120.687 119.914 0.193 0.000 2.591 191 V HA -0.166 3.954 4.120 -0.001 0.000 0.249 191 V C 2.150 178.288 176.094 0.074 0.000 1.053 191 V CA 1.113 63.490 62.300 0.128 0.000 1.068 191 V CB -0.250 31.638 31.823 0.108 0.000 0.689 191 V HN 0.342 nan 8.190 nan 0.000 0.462 192 L N -1.373 119.858 121.223 0.013 0.000 2.072 192 L HA -0.142 4.198 4.340 -0.001 0.000 0.205 192 L C 2.439 179.390 176.870 0.134 0.000 1.079 192 L CA 1.619 56.476 54.840 0.028 0.000 0.752 192 L CB -0.740 41.315 42.059 -0.007 0.000 0.906 192 L HN 0.346 nan 8.230 nan 0.000 0.436 193 Y N 1.445 121.784 120.300 0.064 0.000 2.014 193 Y HA -0.427 4.123 4.550 -0.001 0.000 0.272 193 Y C 3.002 178.940 175.900 0.063 0.000 1.164 193 Y CA 1.945 60.091 58.100 0.077 0.000 1.114 193 Y CB -0.710 37.819 38.460 0.114 0.000 0.961 193 Y HN 0.311 nan 8.280 nan 0.000 0.489 194 S N -0.312 115.389 115.700 0.001 0.000 2.399 194 S HA -0.219 4.251 4.470 -0.001 0.000 0.231 194 S C 2.053 176.595 174.600 -0.096 0.000 1.022 194 S CA 1.687 59.817 58.200 -0.116 0.000 0.983 194 S CB -1.149 62.062 63.200 0.019 0.000 0.803 194 S HN 0.547 nan 8.310 nan 0.000 0.480 195 I N 1.466 122.016 120.570 -0.034 0.000 2.315 195 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 195 I C 2.964 179.051 176.117 -0.049 0.000 1.117 195 I CA 1.124 62.407 61.300 -0.028 0.000 1.404 195 I CB -0.527 37.471 38.000 -0.003 0.000 1.071 195 I HN 0.369 nan 8.210 nan 0.000 0.419 196 S N 1.099 116.769 115.700 -0.051 0.000 2.343 196 S HA -0.152 4.318 4.470 -0.001 0.000 0.219 196 S C 2.090 176.625 174.600 -0.108 0.000 1.033 196 S CA 1.427 59.598 58.200 -0.049 0.000 1.014 196 S CB -0.365 62.840 63.200 0.008 0.000 0.915 196 S HN 0.303 nan 8.310 nan 0.000 0.435 197 L N 0.807 121.900 121.223 -0.218 0.000 2.021 197 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 197 L C 2.524 179.323 176.870 -0.117 0.000 1.074 197 L CA 1.246 55.958 54.840 -0.213 0.000 0.760 197 L CB -0.666 41.194 42.059 -0.331 0.000 0.889 197 L HN 0.358 nan 8.230 nan 0.000 0.433 198 L N 0.153 121.316 121.223 -0.098 0.000 2.056 198 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 198 L C 2.654 179.499 176.870 -0.041 0.000 1.078 198 L CA 1.954 56.760 54.840 -0.057 0.000 0.749 198 L CB -0.765 41.269 42.059 -0.042 0.000 0.901 198 L HN 0.151 nan 8.230 nan 0.000 0.433 199 A N -0.647 122.148 122.820 -0.043 0.000 1.978 199 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 199 A C 2.548 180.114 177.584 -0.029 0.000 1.170 199 A CA 1.884 53.903 52.037 -0.030 0.000 0.636 199 A CB -0.609 18.370 19.000 -0.034 0.000 0.810 199 A HN 0.496 nan 8.150 nan 0.000 0.448 200 R N -0.551 119.926 120.500 -0.038 0.000 2.153 200 R HA -0.002 4.338 4.340 -0.001 0.000 0.218 200 R C 1.869 178.153 176.300 -0.026 0.000 1.072 200 R CA 1.018 57.097 56.100 -0.034 0.000 0.990 200 R CB -0.068 30.207 30.300 -0.042 0.000 0.889 200 R HN 0.414 nan 8.270 nan 0.000 0.452 201 K N 0.564 120.947 120.400 -0.028 0.000 2.116 201 K HA -0.055 4.264 4.320 -0.001 0.000 0.203 201 K C 1.996 178.590 176.600 -0.011 0.000 1.052 201 K CA 1.284 57.559 56.287 -0.019 0.000 0.952 201 K CB 0.074 32.561 32.500 -0.023 0.000 0.729 201 K HN 0.375 nan 8.250 nan 0.000 0.446 202 I N -2.941 117.624 120.570 -0.009 0.000 3.603 202 I HA 0.223 4.393 4.170 -0.001 0.000 0.297 202 I C 0.678 176.799 176.117 0.007 0.000 1.269 202 I CA 0.556 61.857 61.300 0.002 0.000 1.361 202 I CB 0.053 38.057 38.000 0.006 0.000 1.063 202 I HN 0.150 nan 8.210 nan 0.000 0.448 203 G N 2.006 110.807 108.800 0.001 0.000 2.255 203 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.239 203 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.239 203 G C 0.027 174.934 174.900 0.012 0.000 1.083 203 G CA -0.038 45.065 45.100 0.004 0.000 0.826 203 G HN 0.938 nan 8.290 nan 0.000 0.493 204 A N -0.304 122.521 122.820 0.008 0.000 2.303 204 A HA 0.998 5.318 4.320 -0.001 0.000 0.320 204 A C 0.572 178.163 177.584 0.011 0.000 1.192 204 A CA 0.532 52.580 52.037 0.018 0.000 0.821 204 A CB 1.200 20.208 19.000 0.014 0.000 1.188 204 A HN 2.113 nan 8.150 nan 0.000 0.492 205 A N 2.592 125.436 122.820 0.040 0.000 2.371 205 A HA 0.617 4.936 4.320 -0.001 0.000 0.257 205 A C -0.078 177.512 177.584 0.009 0.000 1.089 205 A CA -0.293 51.761 52.037 0.029 0.000 0.794 205 A CB 0.082 19.155 19.000 0.121 0.000 1.029 205 A HN 0.848 nan 8.150 nan 0.000 0.488 206 L N 2.168 123.350 121.223 -0.068 0.000 2.292 206 L HA 0.367 4.707 4.340 -0.001 0.000 0.284 206 L C -0.551 176.229 176.870 -0.150 0.000 1.065 206 L CA -0.682 54.063 54.840 -0.160 0.000 0.806 206 L CB 1.143 43.063 42.059 -0.230 0.000 1.175 206 L HN 0.596 nan 8.230 nan 0.000 0.431 207 L N 4.803 125.934 121.223 -0.154 0.000 2.316 207 L HA 0.430 4.770 4.340 -0.001 0.000 0.280 207 L C -0.990 175.761 176.870 -0.197 0.000 1.006 207 L CA -0.312 54.484 54.840 -0.074 0.000 0.836 207 L CB 0.714 42.791 42.059 0.030 0.000 1.221 207 L HN 0.239 nan 8.230 nan 0.000 0.418 208 Y N 3.513 123.848 120.300 0.059 0.000 2.304 208 Y HA 0.494 5.043 4.550 -0.001 0.000 0.328 208 Y C 0.632 176.602 175.900 0.116 0.000 1.123 208 Y CA -0.137 58.030 58.100 0.112 0.000 1.218 208 Y CB 1.061 39.642 38.460 0.202 0.000 1.207 208 Y HN 0.682 nan 8.280 nan 0.000 0.495 209 E N -0.152 120.165 120.200 0.196 0.000 2.404 209 E HA 0.409 4.759 4.350 -0.001 0.000 0.264 209 E C -1.048 175.589 176.600 0.062 0.000 0.946 209 E CA -0.990 55.474 56.400 0.107 0.000 0.806 209 E CB 1.308 31.028 29.700 0.034 0.000 1.334 209 E HN 0.478 nan 8.360 nan 0.000 0.429 210 D N -0.078 120.313 120.400 -0.015 0.000 2.772 210 D HA -0.171 4.469 4.640 -0.001 0.000 0.233 210 D C -0.598 175.665 176.300 -0.061 0.000 1.143 210 D CA 0.800 54.752 54.000 -0.080 0.000 0.700 210 D CB -1.305 39.461 40.800 -0.056 0.000 1.076 210 D HN 0.475 nan 8.370 nan 0.000 0.430 211 I N 0.996 121.554 120.570 -0.020 0.000 2.389 211 I HA -0.016 4.154 4.170 -0.001 0.000 0.295 211 I C 1.559 177.662 176.117 -0.023 0.000 1.117 211 I CA 0.436 61.711 61.300 -0.042 0.000 1.317 211 I CB 0.354 38.382 38.000 0.046 0.000 1.431 211 I HN -0.057 nan 8.210 nan 0.000 0.521 212 E N 4.652 124.797 120.200 -0.091 0.000 2.476 212 E HA 0.323 4.672 4.350 -0.001 0.000 0.199 212 E C 0.311 176.850 176.600 -0.101 0.000 1.021 212 E CA -0.135 56.276 56.400 0.017 0.000 0.907 212 E CB 0.735 30.470 29.700 0.058 0.000 0.974 212 E HN 0.720 nan 8.360 nan 0.000 0.489 213 A N 0.196 122.733 122.820 -0.472 0.000 2.593 213 A HA 0.274 4.594 4.320 -0.001 0.000 0.290 213 A C 0.037 176.917 177.584 -1.173 0.000 1.126 213 A CA -0.643 50.949 52.037 -0.742 0.000 0.695 213 A CB 0.977 19.723 19.000 -0.423 0.000 1.290 213 A HN -0.013 nan 8.150 nan 0.000 0.414 214 N N -0.469 117.665 118.700 -0.944 0.000 2.058 214 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 214 N C 1.761 177.095 175.510 -0.293 0.000 1.037 214 N CA 2.271 54.978 53.050 -0.570 0.000 0.848 214 N CB -0.307 38.128 38.487 -0.086 0.000 1.021 214 N HN 0.772 nan 8.380 nan 0.000 0.422 215 F N 1.282 121.133 119.950 -0.165 0.000 2.202 215 F HA -0.110 4.416 4.527 -0.001 0.000 0.301 215 F C 2.305 178.057 175.800 -0.081 0.000 1.082 215 F CA 0.877 58.815 58.000 -0.103 0.000 1.313 215 F CB -0.861 38.104 39.000 -0.058 0.000 1.024 215 F HN 0.015 nan 8.300 nan 0.000 0.495 216 Q N 0.444 119.632 119.800 -1.021 0.000 2.084 216 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 216 Q C 2.283 178.068 176.000 -0.358 0.000 0.978 216 Q CA 1.641 57.037 55.803 -0.678 0.000 0.844 216 Q CB -0.437 27.841 28.738 -0.765 0.000 0.898 216 Q HN 0.537 nan 8.270 nan 0.000 0.426 217 L N 0.915 121.949 121.223 -0.316 0.000 2.083 217 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 217 L C 2.388 179.154 176.870 -0.173 0.000 1.083 217 L CA 1.864 56.621 54.840 -0.138 0.000 0.752 217 L CB -0.455 41.618 42.059 0.025 0.000 0.899 217 L HN 0.209 nan 8.230 nan 0.000 0.433 218 Q N -1.773 117.789 119.800 -0.397 0.000 2.046 218 Q HA -0.254 4.085 4.340 -0.001 0.000 0.200 218 Q C 2.272 178.086 176.000 -0.310 0.000 0.975 218 Q CA 1.965 57.241 55.803 -0.878 0.000 0.836 218 Q CB -0.453 27.721 28.738 -0.939 0.000 0.896 218 Q HN 0.630 nan 8.270 nan 0.000 0.428 219 Y N 0.095 120.220 120.300 -0.290 0.000 2.114 219 Y HA -0.333 4.216 4.550 -0.000 0.000 0.282 219 Y C 2.437 178.144 175.900 -0.321 0.000 1.165 219 Y CA 1.019 58.989 58.100 -0.215 0.000 1.148 219 Y CB -0.200 38.174 38.460 -0.144 0.000 0.972 219 Y HN 0.359 nan 8.280 nan 0.000 0.504 220 A N -0.517 122.203 122.820 -0.167 0.000 1.858 220 A HA -0.283 4.037 4.320 -0.001 0.000 0.216 220 A C 1.906 179.512 177.584 0.036 0.000 1.190 220 A CA 1.706 53.436 52.037 -0.512 0.000 0.617 220 A CB -1.507 17.412 19.000 -0.135 0.000 0.827 220 A HN 0.745 nan 8.150 nan 0.000 0.443 221 W N 1.518 122.810 121.300 -0.014 0.000 2.333 221 W HA -0.286 4.374 4.660 -0.001 0.000 0.316 221 W C 2.567 179.074 176.519 -0.019 0.000 1.215 221 W CA 2.707 60.068 57.345 0.026 0.000 1.278 221 W CB -0.148 29.222 29.460 -0.150 0.000 1.154 221 W HN 0.430 nan 8.180 nan 0.000 0.486 222 R N -0.095 120.457 120.500 0.088 0.000 2.276 222 R HA 0.039 4.379 4.340 -0.001 0.000 0.203 222 R C 0.456 176.677 176.300 -0.132 0.000 1.017 222 R CA 1.340 57.390 56.100 -0.083 0.000 1.010 222 R CB -0.801 29.531 30.300 0.054 0.000 0.900 222 R HN 0.111 nan 8.270 nan 0.000 0.469 223 N N 0.983 119.657 118.700 -0.043 0.000 2.671 223 N HA 0.119 4.859 4.740 -0.001 0.000 0.303 223 N C -0.162 175.442 175.510 0.156 0.000 1.351 223 N CA 0.576 53.668 53.050 0.069 0.000 0.991 223 N CB 1.429 40.038 38.487 0.203 0.000 1.307 223 N HN 0.536 nan 8.380 nan 0.000 0.512 224 G N 0.184 108.979 108.800 -0.008 0.000 2.153 224 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.252 224 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.252 224 G C 0.531 175.452 174.900 0.035 0.000 0.994 224 G CA -0.036 45.048 45.100 -0.025 0.000 0.698 224 G HN 0.538 nan 8.290 nan 0.000 0.521 225 G N -0.531 108.377 108.800 0.180 0.000 2.335 225 G HA2 0.426 4.386 3.960 -0.001 0.000 0.268 225 G HA3 0.426 4.386 3.960 -0.001 0.000 0.268 225 G C 0.738 175.486 174.900 -0.254 0.000 1.228 225 G CA 0.504 45.723 45.100 0.198 0.000 0.968 225 G HN 0.519 nan 8.290 nan 0.000 0.459 226 R N 1.845 122.093 120.500 -0.422 0.000 2.128 226 R HA 0.154 4.494 4.340 -0.001 0.000 0.211 226 R C -0.320 175.378 176.300 -1.003 0.000 1.067 226 R CA 0.515 56.207 56.100 -0.680 0.000 1.010 226 R CB 0.199 30.035 30.300 -0.773 0.000 0.922 226 R HN 0.618 nan 8.270 nan 0.000 0.457 227 Y N -1.384 118.585 120.300 -0.553 0.000 2.570 227 Y HA 0.468 5.018 4.550 -0.000 0.000 0.345 227 Y C -0.861 174.636 175.900 -0.672 0.000 1.014 227 Y CA -1.232 56.579 58.100 -0.481 0.000 1.063 227 Y CB 1.819 40.184 38.460 -0.157 0.000 1.272 227 Y HN -0.218 nan 8.280 nan 0.000 0.477 228 F N 0.482 120.676 119.950 0.408 0.000 2.601 228 F HA 0.561 5.088 4.527 -0.001 0.000 0.309 228 F C -0.689 175.282 175.800 0.286 0.000 1.089 228 F CA -0.842 57.364 58.000 0.344 0.000 0.940 228 F CB 2.496 41.722 39.000 0.377 0.000 1.273 228 F HN 0.326 nan 8.300 nan 0.000 0.450 229 Q N 1.230 121.272 119.800 0.404 0.000 2.391 229 Q HA 0.707 5.046 4.340 -0.001 0.000 0.279 229 Q C -1.050 175.050 176.000 0.167 0.000 1.028 229 Q CA -0.745 55.205 55.803 0.244 0.000 0.836 229 Q CB 2.996 31.792 28.738 0.096 0.000 1.414 229 Q HN 1.100 nan 8.270 nan 0.000 0.397 230 G N 0.675 109.546 108.800 0.119 0.000 2.339 230 G HA2 0.059 4.019 3.960 -0.001 0.000 0.302 230 G HA3 0.059 4.019 3.960 -0.001 0.000 0.302 230 G C -1.057 173.907 174.900 0.107 0.000 1.425 230 G CA -0.609 44.503 45.100 0.021 0.000 0.899 230 G HN 0.489 nan 8.290 nan 0.000 0.619 231 Y N -0.335 120.044 120.300 0.131 0.000 2.224 231 Y HA -0.069 4.481 4.550 -0.001 0.000 0.289 231 Y C 2.586 178.550 175.900 0.107 0.000 1.146 231 Y CA 1.894 60.063 58.100 0.115 0.000 1.182 231 Y CB -0.636 37.886 38.460 0.103 0.000 0.983 231 Y HN 0.644 nan 8.280 nan 0.000 0.524 232 Y N 0.107 120.492 120.300 0.142 0.000 2.315 232 Y HA -0.211 4.339 4.550 -0.001 0.000 0.288 232 Y C 1.757 177.644 175.900 -0.022 0.000 1.154 232 Y CA 1.097 59.222 58.100 0.041 0.000 1.229 232 Y CB -0.336 38.117 38.460 -0.011 0.000 0.980 232 Y HN 0.034 nan 8.280 nan 0.000 0.540 233 L N -1.366 119.856 121.223 -0.003 0.000 2.046 233 L HA 0.092 4.432 4.340 -0.001 0.000 0.203 233 L C -0.020 176.782 176.870 -0.113 0.000 1.111 233 L CA 0.386 55.096 54.840 -0.217 0.000 0.769 233 L CB -0.569 41.366 42.059 -0.206 0.000 0.914 233 L HN -0.203 nan 8.230 nan 0.000 0.448 234 V N -0.720 119.261 119.914 0.112 0.000 2.851 234 V HA 0.245 4.365 4.120 -0.001 0.000 0.307 234 V C -0.583 175.673 176.094 0.271 0.000 1.129 234 V CA -0.686 61.728 62.300 0.191 0.000 0.932 234 V CB 2.048 34.044 31.823 0.289 0.000 1.024 234 V HN 0.225 nan 8.190 nan 0.000 0.426 235 S N 4.486 120.346 115.700 0.267 0.000 2.603 235 S HA 0.487 4.957 4.470 -0.001 0.000 0.268 235 S C -2.467 172.322 174.600 0.315 0.000 1.317 235 S CA -0.834 57.579 58.200 0.356 0.000 1.012 235 S CB 0.862 64.195 63.200 0.223 0.000 0.926 235 S HN 0.626 nan 8.310 nan 0.000 0.539 236 P HA 0.172 nan 4.420 nan 0.000 0.267 236 P C -0.633 176.868 177.300 0.335 0.000 1.200 236 P CA -0.073 63.247 63.100 0.366 0.000 0.772 236 P CB 0.509 32.458 31.700 0.416 0.000 0.855 237 S N -0.055 115.713 115.700 0.114 0.000 2.638 237 S HA 0.294 4.764 4.470 -0.001 0.000 0.274 237 S C 0.561 174.710 174.600 -0.751 0.000 1.157 237 S CA -0.651 57.344 58.200 -0.343 0.000 0.826 237 S CB 1.573 64.728 63.200 -0.074 0.000 1.139 237 S HN 0.467 nan 8.310 nan 0.000 0.474 238 E N 0.782 120.349 120.200 -1.054 0.000 2.481 238 E HA 0.062 4.411 4.350 -0.001 0.000 0.195 238 E C 0.426 176.997 176.600 -0.048 0.000 1.047 238 E CA 0.943 56.947 56.400 -0.660 0.000 0.867 238 E CB -0.167 29.257 29.700 -0.460 0.000 0.858 238 E HN 0.817 nan 8.360 nan 0.000 0.513 239 T N -2.520 112.022 114.554 -0.020 0.000 2.887 239 T HA 0.543 4.892 4.350 -0.001 0.000 0.292 239 T C -0.191 174.564 174.700 0.092 0.000 1.087 239 T CA -0.918 61.191 62.100 0.015 0.000 1.009 239 T CB 0.782 69.621 68.868 -0.048 0.000 1.203 239 T HN -0.107 nan 8.240 nan 0.000 0.518 240 F N 0.417 120.141 119.950 -0.378 0.000 2.399 240 F HA 0.646 5.173 4.527 -0.001 0.000 0.313 240 F C 0.491 176.247 175.800 -0.073 0.000 1.202 240 F CA -1.717 56.046 58.000 -0.395 0.000 1.192 240 F CB 0.185 38.895 39.000 -0.482 0.000 1.256 240 F HN 0.447 nan 8.300 nan 0.000 0.558 241 L N 0.081 121.451 121.223 0.245 0.000 2.323 241 L HA 0.421 4.761 4.340 -0.001 0.000 0.265 241 L C -0.455 176.504 176.870 0.149 0.000 1.012 241 L CA -1.350 53.596 54.840 0.177 0.000 0.820 241 L CB 1.643 43.809 42.059 0.179 0.000 1.334 241 L HN 0.366 nan 8.230 nan 0.000 0.427 242 E N 0.422 120.684 120.200 0.103 0.000 2.415 242 E HA 0.009 4.359 4.350 -0.001 0.000 0.263 242 E C 0.831 177.474 176.600 0.072 0.000 0.995 242 E CA 0.378 56.826 56.400 0.081 0.000 0.915 242 E CB 0.690 30.427 29.700 0.062 0.000 0.951 242 E HN 0.325 nan 8.360 nan 0.000 0.449 243 R N 2.282 122.817 120.500 0.058 0.000 2.105 243 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 243 R C 0.345 176.669 176.300 0.040 0.000 1.135 243 R CA 1.566 57.682 56.100 0.026 0.000 0.967 243 R CB -0.069 30.250 30.300 0.031 0.000 0.861 243 R HN 0.585 nan 8.270 nan 0.000 0.442 244 D N 0.225 120.660 120.400 0.059 0.000 2.894 244 D HA 0.016 4.655 4.640 -0.001 0.000 0.248 244 D C 1.121 177.468 176.300 0.078 0.000 1.291 244 D CA -0.129 53.914 54.000 0.072 0.000 0.840 244 D CB 0.268 41.099 40.800 0.053 0.000 1.044 244 D HN -0.137 nan 8.370 nan 0.000 0.484 245 V N 0.035 120.015 119.914 0.109 0.000 2.407 245 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 245 V C 1.959 178.099 176.094 0.076 0.000 1.055 245 V CA 1.347 63.709 62.300 0.103 0.000 1.049 245 V CB -0.143 31.764 31.823 0.140 0.000 0.662 245 V HN 0.408 nan 8.190 nan 0.000 0.455 246 L N -0.871 120.419 121.223 0.111 0.000 2.857 246 L HA 0.174 4.514 4.340 -0.001 0.000 0.249 246 L C 1.989 178.823 176.870 -0.060 0.000 1.172 246 L CA 0.071 54.894 54.840 -0.028 0.000 0.980 246 L CB -0.196 41.758 42.059 -0.176 0.000 1.299 246 L HN 0.218 nan 8.230 nan 0.000 0.535 247 K N 0.477 120.878 120.400 0.002 0.000 2.001 247 K HA -0.224 4.096 4.320 -0.001 0.000 0.214 247 K C 1.893 178.446 176.600 -0.078 0.000 1.050 247 K CA 1.591 57.870 56.287 -0.013 0.000 0.934 247 K CB 0.236 32.749 32.500 0.022 0.000 0.718 247 K HN 0.246 nan 8.250 nan 0.000 0.443 248 Q N 0.228 119.987 119.800 -0.069 0.000 2.124 248 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 248 Q C 2.088 178.007 176.000 -0.135 0.000 0.977 248 Q CA 1.221 56.975 55.803 -0.082 0.000 0.850 248 Q CB -0.329 28.376 28.738 -0.055 0.000 0.901 248 Q HN 0.326 nan 8.270 nan 0.000 0.429 249 R N 0.259 120.661 120.500 -0.163 0.000 2.073 249 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 249 R C 2.322 178.424 176.300 -0.330 0.000 1.134 249 R CA 0.972 56.942 56.100 -0.216 0.000 0.952 249 R CB -0.186 29.981 30.300 -0.221 0.000 0.850 249 R HN 0.226 nan 8.270 nan 0.000 0.433 250 L N 0.573 121.545 121.223 -0.418 0.000 2.093 250 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 250 L C 2.666 179.092 176.870 -0.741 0.000 1.085 250 L CA 1.254 55.641 54.840 -0.756 0.000 0.755 250 L CB -0.388 41.209 42.059 -0.771 0.000 0.904 250 L HN 0.186 nan 8.230 nan 0.000 0.435 251 K N -0.227 119.955 120.400 -0.363 0.000 2.063 251 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 251 K C 2.210 178.723 176.600 -0.145 0.000 1.048 251 K CA 2.174 58.353 56.287 -0.179 0.000 0.928 251 K CB -0.163 32.286 32.500 -0.085 0.000 0.713 251 K HN 0.498 nan 8.250 nan 0.000 0.442 252 T N -2.015 112.436 114.554 -0.172 0.000 2.851 252 T HA -0.059 4.291 4.350 -0.001 0.000 0.262 252 T C 1.734 176.296 174.700 -0.229 0.000 1.043 252 T CA 0.851 62.882 62.100 -0.116 0.000 1.140 252 T CB -0.134 68.672 68.868 -0.103 0.000 0.872 252 T HN 0.217 nan 8.240 nan 0.000 0.446 253 E N -0.148 119.826 120.200 -0.377 0.000 2.160 253 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 253 E C 1.682 177.728 176.600 -0.924 0.000 0.991 253 E CA 1.059 57.111 56.400 -0.580 0.000 0.810 253 E CB -0.151 29.228 29.700 -0.536 0.000 0.742 253 E HN 0.490 nan 8.360 nan 0.000 0.466 254 F N -0.485 118.996 119.950 -0.782 0.000 2.335 254 F HA -0.026 4.500 4.527 -0.001 0.000 0.296 254 F C 2.135 177.628 175.800 -0.511 0.000 1.091 254 F CA 0.936 58.438 58.000 -0.831 0.000 1.399 254 F CB -1.164 37.604 39.000 -0.387 0.000 1.067 254 F HN 0.187 nan 8.300 nan 0.000 0.520 255 H N 0.061 119.016 119.070 -0.192 0.000 2.352 255 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 255 H C 2.015 177.254 175.328 -0.149 0.000 1.097 255 H CA 1.756 57.731 56.048 -0.121 0.000 1.311 255 H CB 0.205 29.915 29.762 -0.086 0.000 1.377 255 H HN 0.287 nan 8.280 nan 0.000 0.504 256 Q N -0.316 119.380 119.800 -0.174 0.000 2.167 256 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 256 Q C 2.130 178.126 176.000 -0.008 0.000 0.970 256 Q CA 1.357 57.065 55.803 -0.159 0.000 0.855 256 Q CB -0.002 28.631 28.738 -0.175 0.000 0.911 256 Q HN 0.572 nan 8.270 nan 0.000 0.438 257 F N 0.337 120.134 119.950 -0.255 0.000 2.113 257 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 257 F C 2.186 177.809 175.800 -0.294 0.000 1.103 257 F CA 0.332 58.076 58.000 -0.426 0.000 1.248 257 F CB -0.169 38.186 39.000 -1.075 0.000 0.999 257 F HN 0.043 nan 8.300 nan 0.000 0.475 258 I N 0.126 120.619 120.570 -0.128 0.000 2.127 258 I HA -0.308 3.862 4.170 -0.001 0.000 0.241 258 I C 2.387 178.617 176.117 0.188 0.000 1.075 258 I CA 1.675 63.064 61.300 0.150 0.000 1.334 258 I CB -0.837 37.284 38.000 0.203 0.000 1.040 258 I HN 0.154 nan 8.210 nan 0.000 0.405 259 T N -0.730 113.911 114.554 0.146 0.000 2.684 259 T HA -0.273 4.077 4.350 -0.001 0.000 0.267 259 T C 1.942 176.706 174.700 0.106 0.000 1.036 259 T CA 1.551 63.711 62.100 0.100 0.000 1.148 259 T CB -0.515 68.354 68.868 0.002 0.000 0.863 259 T HN 0.389 nan 8.240 nan 0.000 0.436 260 H N 1.112 120.218 119.070 0.061 0.000 2.290 260 H HA -0.068 4.487 4.556 -0.000 0.000 0.298 260 H C 2.331 177.710 175.328 0.085 0.000 1.087 260 H CA 1.586 57.674 56.048 0.068 0.000 1.291 260 H CB -0.040 29.771 29.762 0.082 0.000 1.369 260 H HN 0.254 nan 8.280 nan 0.000 0.492 261 E N 0.940 121.326 120.200 0.310 0.000 2.153 261 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 261 E C 2.232 178.923 176.600 0.152 0.000 0.988 261 E CA 0.573 57.127 56.400 0.256 0.000 0.811 261 E CB -0.083 29.813 29.700 0.327 0.000 0.746 261 E HN 0.479 nan 8.360 nan 0.000 0.466 262 K N 0.384 120.865 120.400 0.134 0.000 2.280 262 K HA -0.117 4.203 4.320 -0.001 0.000 0.202 262 K C 2.113 178.741 176.600 0.046 0.000 1.047 262 K CA 0.770 57.109 56.287 0.085 0.000 0.942 262 K CB 0.142 32.693 32.500 0.085 0.000 0.739 262 K HN -0.067 nan 8.250 nan 0.000 0.457 263 K N 1.051 121.457 120.400 0.011 0.000 2.172 263 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 263 K C 1.974 178.557 176.600 -0.028 0.000 1.040 263 K CA 0.593 56.860 56.287 -0.035 0.000 0.974 263 K CB 0.127 32.553 32.500 -0.123 0.000 0.857 263 K HN -0.117 nan 8.250 nan 0.000 0.464 264 K N 1.101 121.474 120.400 -0.046 0.000 2.127 264 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 264 K C 2.062 178.693 176.600 0.052 0.000 1.047 264 K CA 1.275 57.568 56.287 0.011 0.000 0.927 264 K CB -0.050 32.495 32.500 0.074 0.000 0.716 264 K HN 0.113 nan 8.250 nan 0.000 0.450 265 L N 0.230 121.493 121.223 0.067 0.000 2.131 265 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 265 L C 2.295 179.235 176.870 0.118 0.000 1.087 265 L CA 1.144 56.035 54.840 0.084 0.000 0.767 265 L CB -0.256 41.843 42.059 0.066 0.000 0.917 265 L HN 0.242 nan 8.230 nan 0.000 0.441 266 E N -0.665 119.596 120.200 0.101 0.000 2.047 266 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 266 E C 2.125 178.836 176.600 0.186 0.000 0.987 266 E CA 1.694 58.182 56.400 0.147 0.000 0.799 266 E CB -0.115 29.643 29.700 0.097 0.000 0.752 266 E HN 0.270 nan 8.360 nan 0.000 0.449 267 T N 0.035 114.660 114.554 0.119 0.000 2.803 267 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 267 T C 1.809 176.604 174.700 0.159 0.000 1.052 267 T CA 1.112 63.278 62.100 0.110 0.000 1.136 267 T CB -0.043 68.853 68.868 0.046 0.000 0.864 267 T HN -0.045 nan 8.240 nan 0.000 0.467 268 V N -0.020 119.999 119.914 0.174 0.000 2.535 268 V HA 0.021 4.141 4.120 -0.001 0.000 0.246 268 V C 1.969 178.263 176.094 0.333 0.000 1.045 268 V CA 1.513 63.950 62.300 0.229 0.000 1.058 268 V CB -0.793 31.137 31.823 0.178 0.000 0.689 268 V HN 0.620 nan 8.190 nan 0.000 0.461 269 Y N 1.088 121.492 120.300 0.174 0.000 2.242 269 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 269 Y C 2.606 178.596 175.900 0.149 0.000 1.137 269 Y CA 1.944 60.136 58.100 0.153 0.000 1.181 269 Y CB -0.055 38.459 38.460 0.091 0.000 0.989 269 Y HN 0.228 nan 8.280 nan 0.000 0.527 270 E N -0.474 119.797 120.200 0.119 0.000 2.051 270 E HA -0.317 4.032 4.350 -0.001 0.000 0.192 270 E C 2.036 178.647 176.600 0.017 0.000 0.991 270 E CA 1.700 58.111 56.400 0.018 0.000 0.799 270 E CB -0.478 29.299 29.700 0.128 0.000 0.748 270 E HN 0.698 nan 8.360 nan 0.000 0.449 271 H N 0.079 119.194 119.070 0.076 0.000 2.352 271 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 271 H C 2.328 177.764 175.328 0.180 0.000 1.097 271 H CA 2.136 58.278 56.048 0.155 0.000 1.311 271 H CB -0.245 29.644 29.762 0.212 0.000 1.377 271 H HN 0.045 nan 8.280 nan 0.000 0.504 272 S N -0.487 115.320 115.700 0.177 0.000 2.370 272 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 272 S C 2.050 176.560 174.600 -0.149 0.000 1.033 272 S CA 1.440 59.547 58.200 -0.156 0.000 1.011 272 S CB -0.195 62.941 63.200 -0.107 0.000 0.852 272 S HN 0.487 nan 8.310 nan 0.000 0.457 273 E N 0.976 121.042 120.200 -0.222 0.000 2.038 273 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 273 E C 2.339 178.918 176.600 -0.034 0.000 1.000 273 E CA 1.374 57.678 56.400 -0.160 0.000 0.803 273 E CB -0.584 28.949 29.700 -0.278 0.000 0.750 273 E HN 0.691 nan 8.360 nan 0.000 0.448 274 Q N -0.479 119.270 119.800 -0.084 0.000 2.084 274 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 274 Q C 2.074 178.002 176.000 -0.120 0.000 0.978 274 Q CA 1.137 56.886 55.803 -0.091 0.000 0.844 274 Q CB -0.249 28.423 28.738 -0.110 0.000 0.898 274 Q HN 0.182 nan 8.270 nan 0.000 0.426 275 F N -0.085 119.667 119.950 -0.330 0.000 2.095 275 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 275 F C 2.177 177.692 175.800 -0.475 0.000 1.104 275 F CA 1.608 59.345 58.000 -0.438 0.000 1.232 275 F CB -0.341 38.330 39.000 -0.549 0.000 0.987 275 F HN 0.124 nan 8.300 nan 0.000 0.475 276 Y N 1.362 121.512 120.300 -0.250 0.000 2.151 276 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 276 Y C 2.250 178.122 175.900 -0.047 0.000 1.166 276 Y CA 2.049 60.147 58.100 -0.004 0.000 1.163 276 Y CB -0.539 38.044 38.460 0.204 0.000 0.974 276 Y HN 0.005 nan 8.280 nan 0.000 0.511 277 K N -0.126 120.158 120.400 -0.193 0.000 2.002 277 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 277 K C 2.311 178.735 176.600 -0.293 0.000 1.048 277 K CA 1.623 57.760 56.287 -0.250 0.000 0.930 277 K CB -0.344 32.087 32.500 -0.116 0.000 0.714 277 K HN 0.258 nan 8.250 nan 0.000 0.438 278 R N 1.171 121.464 120.500 -0.345 0.000 2.096 278 R HA -0.169 4.171 4.340 -0.001 0.000 0.240 278 R C 2.159 178.169 176.300 -0.483 0.000 1.139 278 R CA 1.639 57.493 56.100 -0.411 0.000 0.952 278 R CB -0.359 29.624 30.300 -0.529 0.000 0.854 278 R HN -0.021 nan 8.270 nan 0.000 0.436 279 V N -0.029 119.514 119.914 -0.617 0.000 2.358 279 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 279 V C 2.154 177.901 176.094 -0.577 0.000 1.047 279 V CA 2.247 64.178 62.300 -0.616 0.000 1.035 279 V CB -0.735 30.718 31.823 -0.617 0.000 0.658 279 V HN 0.501 nan 8.190 nan 0.000 0.452 280 H N 0.005 118.698 119.070 -0.629 0.000 2.319 280 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 280 H C 2.423 177.575 175.328 -0.293 0.000 1.092 280 H CA 2.316 58.089 56.048 -0.458 0.000 1.302 280 H CB -0.031 29.412 29.762 -0.532 0.000 1.373 280 H HN 0.399 nan 8.280 nan 0.000 0.497 281 Q N -0.445 119.222 119.800 -0.222 0.000 2.045 281 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 281 Q C 2.507 178.372 176.000 -0.225 0.000 0.991 281 Q CA 1.494 57.178 55.803 -0.199 0.000 0.851 281 Q CB -0.285 28.356 28.738 -0.161 0.000 0.911 281 Q HN 0.620 nan 8.270 nan 0.000 0.418 282 A N -0.054 122.611 122.820 -0.259 0.000 1.883 282 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 282 A C 2.269 179.745 177.584 -0.180 0.000 1.186 282 A CA 1.694 53.593 52.037 -0.231 0.000 0.624 282 A CB -0.840 17.989 19.000 -0.284 0.000 0.822 282 A HN 0.262 nan 8.150 nan 0.000 0.444 283 V N 0.589 120.370 119.914 -0.221 0.000 2.295 283 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 283 V C 2.999 179.039 176.094 -0.089 0.000 1.049 283 V CA 2.512 64.769 62.300 -0.072 0.000 1.024 283 V CB -1.437 30.280 31.823 -0.177 0.000 0.648 283 V HN 0.841 nan 8.190 nan 0.000 0.447 284 T N -2.833 111.588 114.554 -0.222 0.000 2.867 284 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 284 T C 2.036 176.657 174.700 -0.132 0.000 1.057 284 T CA 1.553 63.528 62.100 -0.209 0.000 1.136 284 T CB -0.381 68.295 68.868 -0.320 0.000 0.874 284 T HN 0.383 nan 8.240 nan 0.000 0.466 285 S N 1.187 116.815 115.700 -0.120 0.000 2.356 285 S HA 0.022 4.492 4.470 -0.001 0.000 0.223 285 S C 1.948 176.518 174.600 -0.051 0.000 1.032 285 S CA 0.987 59.136 58.200 -0.084 0.000 1.005 285 S CB -0.596 62.549 63.200 -0.092 0.000 0.867 285 S HN 0.530 nan 8.310 nan 0.000 0.449 286 L N 0.798 122.012 121.223 -0.015 0.000 2.217 286 L HA 0.102 4.442 4.340 -0.001 0.000 0.211 286 L C 2.850 179.751 176.870 0.052 0.000 1.107 286 L CA 0.818 55.693 54.840 0.058 0.000 0.783 286 L CB -0.245 41.917 42.059 0.170 0.000 0.919 286 L HN 0.167 nan 8.230 nan 0.000 0.442 287 R N 0.005 120.487 120.500 -0.030 0.000 2.200 287 R HA 0.047 4.386 4.340 -0.001 0.000 0.208 287 R C 0.816 177.053 176.300 -0.106 0.000 1.033 287 R CA 0.257 56.272 56.100 -0.142 0.000 1.000 287 R CB 0.008 30.170 30.300 -0.229 0.000 0.906 287 R HN 0.205 nan 8.270 nan 0.000 0.462 288 K N 1.894 122.247 120.400 -0.078 0.000 2.258 288 K HA 0.038 4.357 4.320 -0.001 0.000 0.284 288 K C -0.471 176.100 176.600 -0.049 0.000 1.051 288 K CA 0.007 56.256 56.287 -0.065 0.000 0.923 288 K CB 0.341 32.805 32.500 -0.061 0.000 1.046 288 K HN 0.153 nan 8.250 nan 0.000 0.474 289 N N 2.858 121.531 118.700 -0.045 0.000 2.708 289 N HA -0.229 4.511 4.740 -0.001 0.000 0.255 289 N C -1.596 173.895 175.510 -0.032 0.000 1.046 289 N CA 0.530 53.558 53.050 -0.035 0.000 0.715 289 N CB -0.783 37.686 38.487 -0.030 0.000 0.895 289 N HN 0.614 nan 8.380 nan 0.000 0.545 290 N N 0.499 119.176 118.700 -0.038 0.000 2.500 290 N HA 0.381 5.121 4.740 -0.001 0.000 0.291 290 N C -0.066 175.422 175.510 -0.036 0.000 1.092 290 N CA -0.456 52.576 53.050 -0.029 0.000 0.890 290 N CB 1.235 39.710 38.487 -0.020 0.000 1.466 290 N HN 0.137 nan 8.380 nan 0.000 0.507 291 L N 0.984 122.193 121.223 -0.024 0.000 2.965 291 L HA 0.334 4.674 4.340 -0.001 0.000 0.254 291 L C 0.307 177.169 176.870 -0.013 0.000 1.220 291 L CA -0.211 54.616 54.840 -0.023 0.000 1.023 291 L CB -0.088 41.959 42.059 -0.019 0.000 1.355 291 L HN 0.465 nan 8.230 nan 0.000 0.545 292 S N -1.183 114.513 115.700 -0.008 0.000 2.646 292 S HA 0.542 5.011 4.470 -0.001 0.000 0.276 292 S C 0.428 175.035 174.600 0.013 0.000 1.222 292 S CA -0.617 57.585 58.200 0.004 0.000 1.014 292 S CB 1.703 64.908 63.200 0.009 0.000 0.991 292 S HN 0.246 nan 8.310 nan 0.000 0.533 293 S N 0.837 116.549 115.700 0.020 0.000 2.596 293 S HA 0.151 4.621 4.470 -0.001 0.000 0.260 293 S C 0.383 175.025 174.600 0.070 0.000 1.336 293 S CA -0.298 57.922 58.200 0.033 0.000 0.993 293 S CB 0.011 63.232 63.200 0.035 0.000 0.923 293 S HN 0.721 nan 8.310 nan 0.000 0.567 294 D N 0.632 121.082 120.400 0.083 0.000 2.144 294 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 294 D C 1.405 177.823 176.300 0.197 0.000 0.984 294 D CA 1.279 55.370 54.000 0.152 0.000 0.834 294 D CB -0.396 40.485 40.800 0.136 0.000 0.955 294 D HN 0.624 nan 8.370 nan 0.000 0.465 295 D N 0.907 121.377 120.400 0.117 0.000 2.117 295 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 295 D C 1.353 177.606 176.300 -0.078 0.000 0.987 295 D CA 0.840 54.864 54.000 0.041 0.000 0.829 295 D CB 0.027 40.832 40.800 0.008 0.000 0.961 295 D HN 0.194 nan 8.370 nan 0.000 0.460 296 D N 0.471 120.841 120.400 -0.050 0.000 2.144 296 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 296 D C 1.849 178.126 176.300 -0.038 0.000 0.984 296 D CA 0.377 54.333 54.000 -0.074 0.000 0.834 296 D CB -0.591 40.189 40.800 -0.032 0.000 0.955 296 D HN 0.215 nan 8.370 nan 0.000 0.465 297 F N 2.371 122.265 119.950 -0.092 0.000 2.069 297 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 297 F C 2.165 177.895 175.800 -0.117 0.000 1.113 297 F CA 1.326 59.270 58.000 -0.093 0.000 1.214 297 F CB -0.537 38.424 39.000 -0.064 0.000 0.978 297 F HN -0.027 nan 8.300 nan 0.000 0.474 298 I N -1.259 119.094 120.570 -0.362 0.000 2.454 298 I HA -0.197 3.973 4.170 -0.001 0.000 0.254 298 I C 2.084 177.920 176.117 -0.468 0.000 1.156 298 I CA 1.345 62.348 61.300 -0.495 0.000 1.433 298 I CB -0.780 37.141 38.000 -0.131 0.000 1.082 298 I HN 0.120 nan 8.210 nan 0.000 0.432 299 K N 1.653 121.838 120.400 -0.358 0.000 2.001 299 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 299 K C 2.202 178.541 176.600 -0.435 0.000 1.048 299 K CA 1.369 57.435 56.287 -0.368 0.000 0.932 299 K CB -0.149 32.195 32.500 -0.260 0.000 0.715 299 K HN 0.300 nan 8.250 nan 0.000 0.437 300 K N 0.895 121.073 120.400 -0.371 0.000 2.032 300 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 300 K C 2.174 178.516 176.600 -0.431 0.000 1.048 300 K CA 0.943 57.032 56.287 -0.330 0.000 0.927 300 K CB -0.466 31.892 32.500 -0.236 0.000 0.712 300 K HN 0.065 nan 8.250 nan 0.000 0.441 301 L N 1.352 122.212 121.223 -0.606 0.000 2.042 301 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 301 L C 2.276 178.833 176.870 -0.522 0.000 1.076 301 L CA 1.835 56.316 54.840 -0.599 0.000 0.749 301 L CB -0.845 40.723 42.059 -0.817 0.000 0.893 301 L HN 0.162 nan 8.230 nan 0.000 0.432 302 A N -1.089 121.320 122.820 -0.686 0.000 1.933 302 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 302 A C 2.107 179.262 177.584 -0.715 0.000 1.175 302 A CA 1.481 52.934 52.037 -0.974 0.000 0.628 302 A CB -0.465 17.360 19.000 -1.959 0.000 0.814 302 A HN 0.513 nan 8.150 nan 0.000 0.444 303 E N -0.225 119.620 120.200 -0.591 0.000 2.077 303 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 303 E C 1.931 178.429 176.600 -0.170 0.000 0.989 303 E CA 1.396 57.633 56.400 -0.273 0.000 0.800 303 E CB -0.314 29.256 29.700 -0.218 0.000 0.746 303 E HN 0.675 nan 8.360 nan 0.000 0.452 304 E N 1.024 121.086 120.200 -0.230 0.000 2.038 304 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 304 E C 1.574 178.076 176.600 -0.164 0.000 1.000 304 E CA 1.009 57.294 56.400 -0.192 0.000 0.803 304 E CB -0.160 29.396 29.700 -0.240 0.000 0.750 304 E HN 0.180 nan 8.360 nan 0.000 0.448 305 L N 0.479 121.592 121.223 -0.184 0.000 2.728 305 L HA 0.150 4.489 4.340 -0.001 0.000 0.235 305 L C 1.792 178.669 176.870 0.011 0.000 1.197 305 L CA 0.224 54.982 54.840 -0.138 0.000 0.992 305 L CB -0.107 41.839 42.059 -0.189 0.000 1.263 305 L HN 0.139 nan 8.230 nan 0.000 0.484 306 T N 0.659 115.258 114.554 0.075 0.000 2.803 306 T HA -0.211 4.139 4.350 -0.001 0.000 0.269 306 T C 1.511 176.321 174.700 0.183 0.000 1.052 306 T CA 2.294 64.561 62.100 0.279 0.000 1.136 306 T CB -0.064 68.972 68.868 0.280 0.000 0.864 306 T HN 0.690 nan 8.240 nan 0.000 0.467 307 D N 0.016 120.470 120.400 0.089 0.000 2.264 307 D HA -0.040 4.600 4.640 -0.001 0.000 0.208 307 D C 2.026 178.369 176.300 0.072 0.000 0.966 307 D CA 1.232 55.279 54.000 0.079 0.000 0.864 307 D CB -0.775 40.072 40.800 0.079 0.000 0.933 307 D HN 0.669 nan 8.370 nan 0.000 0.499 308 C N -2.797 116.494 119.300 -0.016 0.000 3.730 308 C HA 0.484 4.944 4.460 -0.001 0.000 0.397 308 C C 0.861 175.786 174.990 -0.110 0.000 1.468 308 C CA -0.466 58.386 59.018 -0.277 0.000 1.931 308 C CB -0.546 26.814 27.740 -0.632 0.000 2.773 308 C HN 0.180 nan 8.230 nan 0.000 0.692 309 S N 0.079 115.832 115.700 0.089 0.000 2.690 309 S HA 0.743 5.212 4.470 -0.001 0.000 0.291 309 S C -0.067 174.695 174.600 0.270 0.000 1.138 309 S CA -0.276 58.042 58.200 0.198 0.000 1.013 309 S CB 1.055 64.393 63.200 0.229 0.000 1.053 309 S HN 0.788 nan 8.310 nan 0.000 0.539 310 F N 1.419 121.414 119.950 0.075 0.000 2.925 310 F HA 0.576 5.103 4.527 -0.001 0.000 0.359 310 F C 0.023 175.777 175.800 -0.076 0.000 1.038 310 F CA -0.652 57.232 58.000 -0.194 0.000 1.130 310 F CB 0.354 39.175 39.000 -0.299 0.000 1.093 310 F HN 0.501 nan 8.300 nan 0.000 0.561 311 R N 1.682 121.917 120.500 -0.442 0.000 2.584 311 R HA 0.668 5.007 4.340 -0.001 0.000 0.276 311 R C -2.130 174.199 176.300 0.048 0.000 1.046 311 R CA -0.592 55.438 56.100 -0.116 0.000 0.906 311 R CB 2.192 32.299 30.300 -0.322 0.000 1.215 311 R HN 0.293 nan 8.270 nan 0.000 0.449 312 I N 4.985 125.658 120.570 0.171 0.000 2.569 312 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 312 I C -1.229 175.024 176.117 0.227 0.000 1.088 312 I CA -0.951 60.400 61.300 0.085 0.000 1.047 312 I CB 1.858 39.829 38.000 -0.047 0.000 1.237 312 I HN 0.670 nan 8.210 nan 0.000 0.421 313 Y N 3.402 123.804 120.300 0.169 0.000 2.655 313 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 313 Y C -1.410 174.701 175.900 0.351 0.000 1.154 313 Y CA -1.422 56.812 58.100 0.224 0.000 1.055 313 Y CB 1.570 40.140 38.460 0.183 0.000 1.295 313 Y HN 0.338 nan 8.280 nan 0.000 0.465 314 M N 2.049 121.953 119.600 0.507 0.000 2.528 314 M HA 0.694 5.174 4.480 -0.001 0.000 0.321 314 M C -1.407 175.247 176.300 0.590 0.000 1.153 314 M CA -0.428 55.167 55.300 0.492 0.000 0.951 314 M CB 2.198 35.012 32.600 0.356 0.000 1.705 314 M HN 0.847 nan 8.290 nan 0.000 0.451 315 C N 0.158 119.851 119.300 0.655 0.000 2.971 315 C HA 0.655 5.114 4.460 -0.001 0.000 0.310 315 C C -0.403 174.908 174.990 0.535 0.000 1.285 315 C CA -0.915 58.465 59.018 0.603 0.000 1.593 315 C CB 1.862 30.045 27.740 0.738 0.000 2.076 315 C HN 0.922 nan 8.230 nan 0.000 0.472 316 D N -0.259 120.397 120.400 0.426 0.000 2.466 316 D HA 0.236 4.875 4.640 -0.001 0.000 0.262 316 D C 0.953 177.516 176.300 0.438 0.000 1.177 316 D CA -0.450 53.785 54.000 0.392 0.000 1.035 316 D CB 0.254 41.204 40.800 0.251 0.000 1.105 316 D HN 0.763 nan 8.370 nan 0.000 0.551 317 E N -0.655 119.784 120.200 0.398 0.000 2.219 317 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 317 E C 0.866 177.575 176.600 0.182 0.000 0.998 317 E CA 1.425 57.990 56.400 0.276 0.000 0.818 317 E CB -0.426 29.429 29.700 0.258 0.000 0.741 317 E HN 0.622 nan 8.360 nan 0.000 0.477 318 E N -0.019 120.304 120.200 0.206 0.000 2.444 318 E HA 0.155 4.505 4.350 -0.001 0.000 0.191 318 E C 0.686 177.419 176.600 0.221 0.000 1.041 318 E CA 0.181 56.690 56.400 0.182 0.000 0.883 318 E CB 0.691 30.466 29.700 0.125 0.000 1.024 318 E HN 0.495 nan 8.360 nan 0.000 0.470 319 G N 2.010 111.019 108.800 0.350 0.000 2.176 319 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 319 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 319 G C -0.216 174.779 174.900 0.158 0.000 0.979 319 G CA -0.126 45.166 45.100 0.320 0.000 0.641 319 G HN 0.234 nan 8.290 nan 0.000 0.530 320 D N 0.955 121.450 120.400 0.158 0.000 2.371 320 D HA 0.284 4.924 4.640 -0.001 0.000 0.256 320 D C 0.802 177.217 176.300 0.192 0.000 1.193 320 D CA 0.199 54.256 54.000 0.094 0.000 0.881 320 D CB 0.954 41.803 40.800 0.081 0.000 1.143 320 D HN 0.537 nan 8.370 nan 0.000 0.473 321 Q N 2.793 122.692 119.800 0.165 0.000 2.244 321 Q HA 0.031 4.371 4.340 -0.001 0.000 0.278 321 Q C 0.827 176.976 176.000 0.248 0.000 1.093 321 Q CA -0.079 55.903 55.803 0.298 0.000 0.916 321 Q CB 0.519 29.436 28.738 0.297 0.000 1.159 321 Q HN 0.534 nan 8.270 nan 0.000 0.384 322 L N 2.655 124.052 121.223 0.291 0.000 2.095 322 L HA 0.005 4.345 4.340 -0.001 0.000 0.204 322 L C 1.415 178.426 176.870 0.234 0.000 1.080 322 L CA 0.974 55.954 54.840 0.232 0.000 0.759 322 L CB -0.322 41.873 42.059 0.225 0.000 0.914 322 L HN 0.709 nan 8.230 nan 0.000 0.439 323 T N -2.462 112.266 114.554 0.292 0.000 2.897 323 T HA 0.537 4.887 4.350 -0.001 0.000 0.278 323 T C 0.564 175.461 174.700 0.328 0.000 0.981 323 T CA -0.272 62.011 62.100 0.304 0.000 0.973 323 T CB 1.610 70.671 68.868 0.323 0.000 1.092 323 T HN 0.124 nan 8.240 nan 0.000 0.543 324 G N 0.415 109.447 108.800 0.386 0.000 2.525 324 G HA2 0.349 4.309 3.960 -0.001 0.000 0.276 324 G HA3 0.349 4.309 3.960 -0.001 0.000 0.276 324 G C -0.292 174.822 174.900 0.357 0.000 1.388 324 G CA -0.712 44.583 45.100 0.326 0.000 1.050 324 G HN 0.760 nan 8.290 nan 0.000 0.520 325 N N -0.748 118.109 118.700 0.263 0.000 2.443 325 N HA 0.416 5.155 4.740 -0.001 0.000 0.295 325 N C -0.082 175.648 175.510 0.367 0.000 1.076 325 N CA -0.469 52.717 53.050 0.227 0.000 0.919 325 N CB 1.877 40.328 38.487 -0.059 0.000 1.176 325 N HN 0.437 nan 8.380 nan 0.000 0.487 326 V N -0.063 120.075 119.914 0.374 0.000 2.407 326 V HA 0.655 4.775 4.120 -0.001 0.000 0.278 326 V C -0.680 175.787 176.094 0.621 0.000 1.037 326 V CA -0.624 61.943 62.300 0.445 0.000 0.900 326 V CB 0.474 32.404 31.823 0.177 0.000 0.983 326 V HN 0.508 nan 8.190 nan 0.000 0.459 327 F N 4.183 124.430 119.950 0.495 0.000 2.536 327 F HA 0.574 5.101 4.527 -0.000 0.000 0.322 327 F C -0.098 175.759 175.800 0.095 0.000 1.144 327 F CA -0.860 57.316 58.000 0.294 0.000 0.924 327 F CB 1.783 40.879 39.000 0.161 0.000 1.181 327 F HN 0.695 nan 8.300 nan 0.000 0.438 328 K N 5.552 125.406 120.400 -0.911 0.000 2.297 328 K HA 0.281 4.601 4.320 -0.001 0.000 0.286 328 K C -1.016 175.097 176.600 -0.811 0.000 1.053 328 K CA -0.333 55.225 56.287 -1.215 0.000 0.940 328 K CB 0.881 32.357 32.500 -1.707 0.000 1.019 328 K HN 0.834 nan 8.250 nan 0.000 0.475 329 Q N 3.790 123.363 119.800 -0.379 0.000 2.289 329 Q HA 0.125 4.465 4.340 -0.001 0.000 0.270 329 Q C -1.336 174.607 176.000 -0.094 0.000 1.038 329 Q CA -0.438 55.294 55.803 -0.118 0.000 0.812 329 Q CB 1.343 30.200 28.738 0.199 0.000 1.300 329 Q HN 0.723 nan 8.270 nan 0.000 0.427 330 D N 2.950 123.304 120.400 -0.077 0.000 2.701 330 D HA -0.203 4.436 4.640 -0.001 0.000 0.235 330 D C 0.706 176.958 176.300 -0.079 0.000 1.155 330 D CA 2.002 55.970 54.000 -0.054 0.000 0.649 330 D CB -1.282 39.513 40.800 -0.008 0.000 1.050 330 D HN 1.067 nan 8.370 nan 0.000 0.425 331 G N -1.116 107.597 108.800 -0.145 0.000 2.166 331 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 331 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 331 G C -0.006 174.806 174.900 -0.147 0.000 0.986 331 G CA 0.692 45.703 45.100 -0.148 0.000 0.683 331 G HN 0.456 nan 8.290 nan 0.000 0.527 332 E N -1.352 118.747 120.200 -0.167 0.000 2.288 332 E HA 0.497 4.846 4.350 -0.001 0.000 0.268 332 E C -0.847 175.680 176.600 -0.122 0.000 0.885 332 E CA -0.920 55.435 56.400 -0.075 0.000 0.767 332 E CB 1.114 30.827 29.700 0.021 0.000 1.220 332 E HN 0.270 nan 8.360 nan 0.000 0.427 333 W N 2.288 123.621 121.300 0.055 0.000 2.331 333 W HA 0.431 5.091 4.660 -0.001 0.000 0.306 333 W C 0.197 176.794 176.519 0.130 0.000 1.162 333 W CA -0.256 57.137 57.345 0.079 0.000 1.232 333 W CB 0.624 30.113 29.460 0.049 0.000 1.235 333 W HN 0.253 nan 8.180 nan 0.000 0.479 334 I N 3.560 124.392 120.570 0.436 0.000 2.562 334 I HA 0.240 4.410 4.170 -0.001 0.000 0.301 334 I C -0.833 175.551 176.117 0.445 0.000 1.003 334 I CA -1.430 60.092 61.300 0.370 0.000 1.127 334 I CB 1.465 39.651 38.000 0.310 0.000 1.304 334 I HN 0.235 nan 8.210 nan 0.000 0.446 335 Y N 4.597 125.032 120.300 0.225 0.000 2.330 335 Y HA 0.388 4.938 4.550 -0.000 0.000 0.336 335 Y C -0.675 175.340 175.900 0.191 0.000 1.036 335 Y CA -0.886 57.333 58.100 0.198 0.000 1.125 335 Y CB 1.165 39.711 38.460 0.143 0.000 1.194 335 Y HN 0.469 nan 8.280 nan 0.000 0.469 336 Q N 8.752 128.364 119.800 -0.314 0.000 2.700 336 Q HA 0.238 4.578 4.340 -0.001 0.000 0.249 336 Q C -2.061 173.734 176.000 -0.342 0.000 1.033 336 Q CA -1.963 53.725 55.803 -0.192 0.000 0.804 336 Q CB 1.435 30.285 28.738 0.186 0.000 1.164 336 Q HN 0.543 nan 8.270 nan 0.000 0.500 337 P HA -0.250 nan 4.420 nan 0.000 0.220 337 P C 0.982 178.224 177.300 -0.097 0.000 1.148 337 P CA 1.270 64.158 63.100 -0.353 0.000 0.803 337 P CB 0.333 31.895 31.700 -0.230 0.000 0.782 338 E N 0.137 120.270 120.200 -0.111 0.000 2.171 338 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 338 E C 1.565 178.049 176.600 -0.193 0.000 0.997 338 E CA 1.372 57.672 56.400 -0.166 0.000 0.810 338 E CB -1.515 28.030 29.700 -0.259 0.000 0.738 338 E HN 0.348 nan 8.360 nan 0.000 0.467 339 Y N 1.731 122.010 120.300 -0.036 0.000 2.571 339 Y HA 0.192 4.741 4.550 -0.000 0.000 0.294 339 Y C 1.673 177.583 175.900 0.018 0.000 1.141 339 Y CA 0.296 58.400 58.100 0.008 0.000 1.308 339 Y CB -0.345 38.151 38.460 0.060 0.000 1.002 339 Y HN 0.043 nan 8.280 nan 0.000 0.551 340 A N 1.012 123.923 122.820 0.152 0.000 2.561 340 A HA -0.021 4.299 4.320 -0.001 0.000 0.234 340 A C 0.911 178.521 177.584 0.043 0.000 1.055 340 A CA 0.340 52.449 52.037 0.121 0.000 0.756 340 A CB -0.303 18.763 19.000 0.109 0.000 0.986 340 A HN 0.652 nan 8.150 nan 0.000 0.505 341 E N -0.610 119.616 120.200 0.043 0.000 2.791 341 E HA -0.194 4.156 4.350 -0.001 0.000 0.271 341 E C -0.291 176.249 176.600 -0.099 0.000 1.044 341 E CA 1.229 57.621 56.400 -0.013 0.000 0.814 341 E CB -1.378 28.313 29.700 -0.015 0.000 1.400 341 E HN 0.705 nan 8.360 nan 0.000 0.423 342 K N 0.762 121.066 120.400 -0.160 0.000 2.098 342 K HA 0.355 4.675 4.320 -0.001 0.000 0.258 342 K C -0.041 176.221 176.600 -0.563 0.000 0.973 342 K CA -0.593 55.453 56.287 -0.402 0.000 0.898 342 K CB 0.999 33.172 32.500 -0.546 0.000 1.057 342 K HN 0.007 nan 8.250 nan 0.000 0.447 343 N N 1.547 119.870 118.700 -0.628 0.000 2.314 343 N HA 0.222 4.961 4.740 -0.001 0.000 0.304 343 N C -0.764 174.417 175.510 -0.548 0.000 1.073 343 N CA -0.374 52.389 53.050 -0.478 0.000 0.822 343 N CB 0.928 39.305 38.487 -0.184 0.000 1.280 343 N HN 0.610 nan 8.380 nan 0.000 0.489 344 W N 1.234 122.324 121.300 -0.350 0.000 2.518 344 W HA 0.259 4.919 4.660 -0.001 0.000 0.352 344 W C 1.523 177.286 176.519 -1.260 0.000 0.952 344 W CA -0.370 56.451 57.345 -0.873 0.000 1.624 344 W CB 0.561 29.366 29.460 -1.092 0.000 1.135 344 W HN 0.446 nan 8.180 nan 0.000 0.540 345 S N 1.197 116.596 115.700 -0.502 0.000 2.469 345 S HA -0.158 4.312 4.470 -0.001 0.000 0.238 345 S C 1.564 176.110 174.600 -0.090 0.000 0.998 345 S CA 1.369 59.435 58.200 -0.222 0.000 0.957 345 S CB -0.463 62.758 63.200 0.034 0.000 0.764 345 S HN 0.540 nan 8.310 nan 0.000 0.514 346 W N 2.191 123.466 121.300 -0.043 0.000 2.465 346 W HA 0.100 4.760 4.660 -0.000 0.000 0.268 346 W C 0.135 176.664 176.519 0.016 0.000 1.242 346 W CA -0.230 57.111 57.345 -0.007 0.000 1.248 346 W CB -0.658 28.791 29.460 -0.019 0.000 1.118 346 W HN 0.105 nan 8.180 nan 0.000 0.587 347 R N 2.299 122.315 120.500 -0.806 0.000 2.537 347 R HA 0.135 4.475 4.340 -0.001 0.000 0.280 347 R C -2.150 174.017 176.300 -0.223 0.000 1.058 347 R CA -1.634 54.064 56.100 -0.669 0.000 1.057 347 R CB -0.449 29.373 30.300 -0.795 0.000 0.973 347 R HN -0.258 nan 8.270 nan 0.000 0.438 348 P HA -0.143 nan 4.420 nan 0.000 0.263 348 P C -0.686 176.459 177.300 -0.258 0.000 1.175 348 P CA 0.658 63.546 63.100 -0.353 0.000 0.761 348 P CB 0.167 31.555 31.700 -0.521 0.000 0.794 349 Y N -0.470 119.849 120.300 0.031 0.000 4.155 349 Y HA -0.324 4.226 4.550 -0.000 0.000 0.345 349 Y C 1.594 177.529 175.900 0.058 0.000 1.140 349 Y CA 0.962 59.083 58.100 0.035 0.000 2.047 349 Y CB -3.086 35.386 38.460 0.020 0.000 0.946 349 Y HN 0.319 nan 8.280 nan 0.000 0.456 350 F N 0.627 120.614 119.950 0.061 0.000 2.027 350 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 350 F C 2.219 178.052 175.800 0.054 0.000 1.129 350 F CA 2.764 60.786 58.000 0.037 0.000 1.195 350 F CB -0.597 38.360 39.000 -0.073 0.000 0.960 350 F HN 0.071 nan 8.300 nan 0.000 0.485 351 L N -0.120 121.246 121.223 0.238 0.000 2.046 351 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 351 L C 2.463 179.339 176.870 0.010 0.000 1.077 351 L CA 1.802 56.707 54.840 0.108 0.000 0.747 351 L CB -0.883 41.263 42.059 0.145 0.000 0.896 351 L HN 0.280 nan 8.230 nan 0.000 0.432 352 E N 0.491 120.726 120.200 0.058 0.000 2.097 352 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 352 E C 1.836 178.445 176.600 0.015 0.000 1.000 352 E CA 1.572 58.001 56.400 0.049 0.000 0.804 352 E CB 0.108 29.872 29.700 0.106 0.000 0.740 352 E HN 0.473 nan 8.360 nan 0.000 0.454 353 N N 0.301 119.010 118.700 0.014 0.000 2.331 353 N HA -0.098 4.642 4.740 -0.001 0.000 0.180 353 N C 1.866 177.331 175.510 -0.074 0.000 1.019 353 N CA 0.744 53.839 53.050 0.075 0.000 0.881 353 N CB -0.108 38.451 38.487 0.119 0.000 0.972 353 N HN 0.314 nan 8.380 nan 0.000 0.435 354 I N 1.347 121.756 120.570 -0.268 0.000 2.202 354 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 354 I C 2.300 178.285 176.117 -0.221 0.000 1.091 354 I CA 1.110 62.131 61.300 -0.464 0.000 1.368 354 I CB -0.190 37.473 38.000 -0.562 0.000 1.058 354 I HN 0.140 nan 8.210 nan 0.000 0.410 355 M N -0.273 119.267 119.600 -0.100 0.000 2.562 355 M HA -0.064 4.416 4.480 -0.001 0.000 0.257 355 M C 2.119 178.422 176.300 0.006 0.000 1.099 355 M CA 1.394 56.679 55.300 -0.025 0.000 1.099 355 M CB -0.288 32.307 32.600 -0.009 0.000 1.427 355 M HN -0.042 nan 8.290 nan 0.000 0.489 356 R N 0.666 121.181 120.500 0.024 0.000 2.062 356 R HA 0.108 4.448 4.340 -0.001 0.000 0.226 356 R C 2.072 178.456 176.300 0.139 0.000 1.125 356 R CA 1.514 57.650 56.100 0.060 0.000 0.966 356 R CB -0.177 30.145 30.300 0.038 0.000 0.861 356 R HN 0.457 nan 8.270 nan 0.000 0.433 357 M N 0.019 119.712 119.600 0.155 0.000 2.149 357 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 357 M C 2.303 178.635 176.300 0.054 0.000 1.064 357 M CA 1.706 57.044 55.300 0.065 0.000 1.102 357 M CB -0.189 32.375 32.600 -0.060 0.000 1.369 357 M HN 0.157 nan 8.290 nan 0.000 0.408 358 R N 0.095 120.650 120.500 0.091 0.000 2.075 358 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 358 R C 1.978 178.295 176.300 0.029 0.000 1.140 358 R CA 1.621 57.767 56.100 0.077 0.000 0.928 358 R CB -0.631 29.724 30.300 0.091 0.000 0.834 358 R HN 0.404 nan 8.270 nan 0.000 0.429 359 N N 1.095 119.809 118.700 0.025 0.000 2.025 359 N HA -0.195 4.545 4.740 -0.001 0.000 0.194 359 N C 1.863 177.372 175.510 -0.002 0.000 1.044 359 N CA 1.217 54.272 53.050 0.008 0.000 0.851 359 N CB -0.482 38.007 38.487 0.003 0.000 1.036 359 N HN 0.115 nan 8.380 nan 0.000 0.422 360 L N 0.731 121.956 121.223 0.003 0.000 2.275 360 L HA 0.067 4.407 4.340 -0.001 0.000 0.215 360 L C 0.899 177.750 176.870 -0.033 0.000 1.119 360 L CA 0.657 55.491 54.840 -0.010 0.000 0.790 360 L CB 0.062 42.127 42.059 0.009 0.000 0.919 360 L HN 0.185 nan 8.230 nan 0.000 0.443 361 R N -0.223 120.255 120.500 -0.036 0.000 3.953 361 R HA -0.188 4.152 4.340 -0.001 0.000 0.340 361 R C -0.514 175.704 176.300 -0.136 0.000 1.195 361 R CA 1.000 57.058 56.100 -0.071 0.000 0.929 361 R CB -1.280 28.990 30.300 -0.050 0.000 1.402 361 R HN 0.391 nan 8.270 nan 0.000 0.540 362 K N -0.956 119.339 120.400 -0.175 0.000 2.349 362 K HA 0.627 4.946 4.320 -0.001 0.000 0.243 362 K C 0.423 176.801 176.600 -0.369 0.000 1.058 362 K CA -0.304 55.751 56.287 -0.386 0.000 0.871 362 K CB 1.541 33.791 32.500 -0.417 0.000 1.337 362 K HN 0.072 nan 8.250 nan 0.000 0.469 363 G N 0.376 108.863 108.800 -0.522 0.000 2.471 363 G HA2 0.781 4.740 3.960 -0.001 0.000 0.332 363 G HA3 0.781 4.740 3.960 -0.001 0.000 0.332 363 G C -1.063 173.531 174.900 -0.509 0.000 1.176 363 G CA -0.606 44.119 45.100 -0.626 0.000 0.949 363 G HN 0.478 nan 8.290 nan 0.000 0.488 364 F N -2.224 117.262 119.950 -0.773 0.000 2.807 364 F HA 0.701 5.228 4.527 -0.001 0.000 0.316 364 F C -1.714 173.908 175.800 -0.296 0.000 1.162 364 F CA -2.198 55.574 58.000 -0.380 0.000 0.910 364 F CB 0.707 39.596 39.000 -0.184 0.000 1.314 364 F HN 0.370 nan 8.300 nan 0.000 0.454 365 F N 1.472 121.679 119.950 0.428 0.000 2.370 365 F HA 0.660 5.187 4.527 -0.001 0.000 0.324 365 F C 0.939 176.916 175.800 0.295 0.000 1.116 365 F CA -0.707 57.491 58.000 0.331 0.000 1.123 365 F CB 1.496 40.650 39.000 0.258 0.000 1.238 365 F HN 0.718 nan 8.300 nan 0.000 0.536 366 S N -0.091 115.898 115.700 0.481 0.000 2.681 366 S HA 0.394 4.864 4.470 -0.001 0.000 0.270 366 S C -0.548 174.188 174.600 0.226 0.000 1.209 366 S CA -1.012 57.366 58.200 0.297 0.000 0.988 366 S CB 0.953 64.348 63.200 0.325 0.000 1.006 366 S HN 0.540 nan 8.310 nan 0.000 0.558 367 D N -0.002 120.481 120.400 0.138 0.000 2.346 367 D HA 0.112 4.751 4.640 -0.001 0.000 0.249 367 D C -0.235 176.168 176.300 0.171 0.000 1.308 367 D CA -0.521 53.543 54.000 0.108 0.000 0.987 367 D CB -0.150 40.680 40.800 0.051 0.000 1.114 367 D HN 0.470 nan 8.370 nan 0.000 0.529 368 L N 0.652 121.938 121.223 0.106 0.000 2.313 368 L HA 0.281 4.620 4.340 -0.001 0.000 0.282 368 L C -0.406 176.568 176.870 0.172 0.000 1.092 368 L CA -0.450 54.449 54.840 0.099 0.000 0.831 368 L CB -0.090 42.002 42.059 0.054 0.000 1.159 368 L HN 0.430 nan 8.230 nan 0.000 0.442 369 Y N 0.934 121.266 120.300 0.052 0.000 2.638 369 Y HA 0.628 5.178 4.550 -0.001 0.000 0.339 369 Y C -0.393 175.542 175.900 0.058 0.000 1.084 369 Y CA -1.335 56.789 58.100 0.041 0.000 1.068 369 Y CB 1.619 40.123 38.460 0.074 0.000 1.294 369 Y HN 0.304 nan 8.280 nan 0.000 0.480 370 S N 1.768 117.533 115.700 0.109 0.000 2.410 370 S HA 0.181 4.650 4.470 -0.001 0.000 0.304 370 S C -0.872 173.782 174.600 0.091 0.000 1.095 370 S CA -0.598 57.619 58.200 0.028 0.000 1.089 370 S CB -0.498 62.739 63.200 0.063 0.000 0.968 370 S HN 0.757 nan 8.310 nan 0.000 0.480 371 D N 3.639 124.027 120.400 -0.020 0.000 2.455 371 D HA 0.059 4.698 4.640 -0.001 0.000 0.241 371 D C 1.097 177.500 176.300 0.171 0.000 1.138 371 D CA -0.078 53.991 54.000 0.115 0.000 0.877 371 D CB 0.647 41.539 40.800 0.153 0.000 1.187 371 D HN 0.458 nan 8.370 nan 0.000 0.451 372 L N 2.719 124.077 121.223 0.224 0.000 2.217 372 L HA 0.020 4.360 4.340 -0.001 0.000 0.211 372 L C 2.046 179.014 176.870 0.164 0.000 1.107 372 L CA 1.177 56.134 54.840 0.195 0.000 0.783 372 L CB -0.436 41.761 42.059 0.230 0.000 0.919 372 L HN 0.547 nan 8.230 nan 0.000 0.442 373 E N -0.633 119.677 120.200 0.183 0.000 2.045 373 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 373 E C 2.228 178.911 176.600 0.137 0.000 0.968 373 E CA 1.397 57.891 56.400 0.158 0.000 0.813 373 E CB -0.182 29.621 29.700 0.171 0.000 0.780 373 E HN 0.536 nan 8.360 nan 0.000 0.455 374 T N -2.219 112.433 114.554 0.163 0.000 2.857 374 T HA 0.065 4.415 4.350 -0.001 0.000 0.266 374 T C 1.746 176.456 174.700 0.016 0.000 1.048 374 T CA 1.114 63.261 62.100 0.079 0.000 1.139 374 T CB 0.036 68.886 68.868 -0.029 0.000 0.874 374 T HN 0.380 nan 8.240 nan 0.000 0.455 375 G N 1.806 110.620 108.800 0.023 0.000 2.175 375 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 375 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 375 G C -0.081 174.786 174.900 -0.054 0.000 0.982 375 G CA 0.276 45.378 45.100 0.002 0.000 0.641 375 G HN 1.024 nan 8.290 nan 0.000 0.527 376 E N 0.572 120.708 120.200 -0.107 0.000 2.312 376 E HA 0.721 5.071 4.350 -0.001 0.000 0.259 376 E C 0.535 177.047 176.600 -0.148 0.000 1.122 376 E CA -1.127 55.166 56.400 -0.178 0.000 0.922 376 E CB 0.675 30.232 29.700 -0.239 0.000 1.109 376 E HN 0.066 nan 8.360 nan 0.000 0.442 377 M N 1.988 121.490 119.600 -0.162 0.000 2.217 377 M HA 0.327 4.807 4.480 -0.001 0.000 0.354 377 M C 0.138 176.432 176.300 -0.009 0.000 1.225 377 M CA -0.058 55.203 55.300 -0.064 0.000 1.137 377 M CB -0.181 32.437 32.600 0.031 0.000 1.576 377 M HN 0.675 nan 8.290 nan 0.000 0.461 378 I N 0.370 120.860 120.570 -0.133 0.000 3.343 378 I HA 0.751 4.921 4.170 -0.001 0.000 0.315 378 I C -0.954 175.071 176.117 -0.152 0.000 1.153 378 I CA -1.301 59.939 61.300 -0.101 0.000 0.952 378 I CB 2.447 40.412 38.000 -0.059 0.000 1.287 378 I HN 0.590 nan 8.210 nan 0.000 0.472 379 R N 0.213 120.677 120.500 -0.061 0.000 2.795 379 R HA 0.695 5.034 4.340 -0.001 0.000 0.275 379 R C -1.228 175.168 176.300 0.161 0.000 0.981 379 R CA -0.890 55.223 56.100 0.021 0.000 0.917 379 R CB 2.364 32.575 30.300 -0.147 0.000 1.202 379 R HN 0.639 nan 8.270 nan 0.000 0.469 380 T N 1.565 116.329 114.554 0.351 0.000 2.855 380 T HA 0.412 4.761 4.350 -0.001 0.000 0.281 380 T C -1.351 173.626 174.700 0.463 0.000 1.007 380 T CA -0.395 61.932 62.100 0.379 0.000 1.009 380 T CB 0.808 69.931 68.868 0.425 0.000 0.983 380 T HN 0.289 nan 8.240 nan 0.000 0.455 381 F N 2.448 122.560 119.950 0.270 0.000 2.436 381 F HA 0.578 5.105 4.527 -0.001 0.000 0.340 381 F C -0.135 175.656 175.800 -0.014 0.000 1.113 381 F CA -0.610 57.505 58.000 0.192 0.000 1.022 381 F CB 1.138 40.275 39.000 0.229 0.000 1.128 381 F HN 0.424 nan 8.300 nan 0.000 0.466 382 S N 6.063 121.244 115.700 -0.866 0.000 2.454 382 S HA 0.449 4.918 4.470 -0.001 0.000 0.306 382 S C -1.712 172.257 174.600 -1.051 0.000 1.100 382 S CA -0.500 57.131 58.200 -0.948 0.000 1.087 382 S CB 1.258 63.865 63.200 -0.988 0.000 1.019 382 S HN 0.615 nan 8.310 nan 0.000 0.480 383 Y N 4.344 124.216 120.300 -0.713 0.000 2.354 383 Y HA 0.490 5.040 4.550 -0.001 0.000 0.330 383 Y C -2.975 172.781 175.900 -0.241 0.000 1.011 383 Y CA -2.116 55.775 58.100 -0.348 0.000 1.099 383 Y CB 1.912 40.377 38.460 0.010 0.000 1.179 383 Y HN 0.405 nan 8.280 nan 0.000 0.442 384 P HA 0.357 nan 4.420 nan 0.000 0.282 384 P C -1.015 175.889 177.300 -0.660 0.000 1.249 384 P CA -0.157 62.621 63.100 -0.536 0.000 0.806 384 P CB 1.972 33.457 31.700 -0.358 0.000 0.984 385 M N 0.656 119.977 119.600 -0.466 0.000 2.819 385 M HA 0.343 4.823 4.480 -0.001 0.000 0.300 385 M C -0.029 176.109 176.300 -0.271 0.000 1.237 385 M CA -0.972 54.162 55.300 -0.278 0.000 0.813 385 M CB 1.057 33.568 32.600 -0.149 0.000 1.755 385 M HN 0.200 nan 8.290 nan 0.000 0.484 386 D N 1.098 121.391 120.400 -0.178 0.000 2.378 386 D HA 0.087 4.726 4.640 -0.001 0.000 0.238 386 D C -0.505 175.701 176.300 -0.156 0.000 1.180 386 D CA 0.912 54.822 54.000 -0.149 0.000 0.895 386 D CB 0.251 40.983 40.800 -0.114 0.000 1.192 386 D HN 0.511 nan 8.370 nan 0.000 0.438 387 D N 0.770 121.098 120.400 -0.120 0.000 2.835 387 D HA -0.184 4.456 4.640 -0.001 0.000 0.230 387 D C -0.274 175.962 176.300 -0.107 0.000 1.130 387 D CA 0.512 54.459 54.000 -0.090 0.000 0.738 387 D CB -1.527 39.231 40.800 -0.069 0.000 1.090 387 D HN 0.470 nan 8.370 nan 0.000 0.433 388 Q N -2.525 117.178 119.800 -0.162 0.000 2.434 388 Q HA -0.209 4.131 4.340 -0.001 0.000 0.299 388 Q C -0.043 175.799 176.000 -0.264 0.000 1.286 388 Q CA 1.285 56.977 55.803 -0.186 0.000 0.872 388 Q CB -1.019 27.724 28.738 0.009 0.000 1.193 388 Q HN 0.648 nan 8.270 nan 0.000 0.466 389 M N -0.288 119.045 119.600 -0.445 0.000 2.598 389 M HA 0.620 5.100 4.480 -0.001 0.000 0.317 389 M C -0.848 175.073 176.300 -0.631 0.000 1.179 389 M CA -0.653 54.465 55.300 -0.303 0.000 0.936 389 M CB 1.585 34.134 32.600 -0.084 0.000 1.713 389 M HN 0.094 nan 8.290 nan 0.000 0.460 390 Y N 1.524 121.863 120.300 0.066 0.000 2.406 390 Y HA 0.601 5.150 4.550 -0.000 0.000 0.340 390 Y C -0.948 174.915 175.900 -0.061 0.000 0.975 390 Y CA -1.046 57.009 58.100 -0.074 0.000 1.056 390 Y CB 1.518 39.913 38.460 -0.108 0.000 1.210 390 Y HN 0.460 nan 8.280 nan 0.000 0.448 391 L N 3.964 125.124 121.223 -0.105 0.000 2.317 391 L HA 0.736 5.076 4.340 -0.001 0.000 0.281 391 L C -1.798 174.821 176.870 -0.418 0.000 1.024 391 L CA -0.696 54.124 54.840 -0.033 0.000 0.810 391 L CB 0.437 42.600 42.059 0.173 0.000 1.240 391 L HN 0.436 nan 8.230 nan 0.000 0.427 392 F N 5.143 124.988 119.950 -0.175 0.000 2.546 392 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 392 F C -0.320 175.334 175.800 -0.244 0.000 1.076 392 F CA -0.525 57.296 58.000 -0.299 0.000 0.928 392 F CB 1.784 40.355 39.000 -0.716 0.000 1.189 392 F HN 0.209 nan 8.300 nan 0.000 0.465 393 I N 2.570 123.207 120.570 0.112 0.000 2.534 393 I HA 0.245 4.414 4.170 -0.001 0.000 0.286 393 I C -1.514 174.687 176.117 0.140 0.000 1.094 393 I CA -0.728 60.644 61.300 0.121 0.000 1.055 393 I CB 1.746 39.883 38.000 0.227 0.000 1.225 393 I HN 0.395 nan 8.210 nan 0.000 0.435 394 D N 7.501 127.895 120.400 -0.010 0.000 2.280 394 D HA 0.436 5.076 4.640 -0.001 0.000 0.243 394 D C -0.262 176.088 176.300 0.083 0.000 1.129 394 D CA -0.104 53.872 54.000 -0.041 0.000 0.848 394 D CB 1.740 42.319 40.800 -0.367 0.000 1.107 394 D HN 0.270 nan 8.370 nan 0.000 0.471 395 L N 4.113 125.467 121.223 0.219 0.000 2.307 395 L HA 0.416 4.756 4.340 -0.001 0.000 0.282 395 L C -2.067 174.987 176.870 0.307 0.000 1.051 395 L CA -1.769 53.194 54.840 0.206 0.000 0.804 395 L CB 1.447 43.508 42.059 0.003 0.000 1.197 395 L HN 0.085 nan 8.230 nan 0.000 0.431 396 P HA 0.055 nan 4.420 nan 0.000 0.278 396 P C 0.247 177.606 177.300 0.098 0.000 1.266 396 P CA -0.391 62.740 63.100 0.051 0.000 0.807 396 P CB 1.117 32.797 31.700 -0.033 0.000 1.094 397 Y N 1.225 121.490 120.300 -0.058 0.000 2.181 397 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 397 Y C 2.684 178.603 175.900 0.031 0.000 1.146 397 Y CA 2.711 60.823 58.100 0.020 0.000 1.164 397 Y CB -0.460 38.030 38.460 0.050 0.000 0.982 397 Y HN 0.373 nan 8.280 nan 0.000 0.515 398 S N -0.968 114.791 115.700 0.097 0.000 2.420 398 S HA -0.323 4.146 4.470 -0.001 0.000 0.237 398 S C 1.702 175.871 174.600 -0.717 0.000 1.023 398 S CA 1.613 59.618 58.200 -0.326 0.000 0.991 398 S CB -1.084 62.095 63.200 -0.035 0.000 0.792 398 S HN 0.701 nan 8.310 nan 0.000 0.488 399 Y N 1.793 121.854 120.300 -0.397 0.000 2.230 399 Y HA 0.173 4.723 4.550 -0.001 0.000 0.294 399 Y C 1.948 177.640 175.900 -0.347 0.000 1.120 399 Y CA 0.497 58.409 58.100 -0.313 0.000 1.129 399 Y CB -0.553 37.839 38.460 -0.113 0.000 1.040 399 Y HN 0.082 nan 8.280 nan 0.000 0.519 400 L N 0.721 121.811 121.223 -0.221 0.000 2.034 400 L HA -0.294 4.046 4.340 -0.001 0.000 0.217 400 L C 2.594 179.192 176.870 -0.454 0.000 1.077 400 L CA 2.489 57.109 54.840 -0.367 0.000 0.769 400 L CB -2.192 39.707 42.059 -0.267 0.000 0.890 400 L HN 0.637 nan 8.230 nan 0.000 0.435 401 Y N 1.192 121.181 120.300 -0.518 0.000 2.181 401 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 401 Y C 2.022 177.725 175.900 -0.329 0.000 1.146 401 Y CA 1.345 59.146 58.100 -0.500 0.000 1.164 401 Y CB -1.226 36.927 38.460 -0.512 0.000 0.982 401 Y HN 0.534 nan 8.280 nan 0.000 0.515 402 E N 0.471 120.439 120.200 -0.388 0.000 2.419 402 E HA 0.106 4.456 4.350 -0.001 0.000 0.190 402 E C -0.056 176.355 176.600 -0.314 0.000 1.040 402 E CA -0.358 55.890 56.400 -0.253 0.000 0.900 402 E CB 0.052 29.574 29.700 -0.297 0.000 1.054 402 E HN 0.447 nan 8.360 nan 0.000 0.462 403 Q N 0.769 120.319 119.800 -0.417 0.000 2.207 403 Q HA 0.258 4.598 4.340 -0.001 0.000 0.237 403 Q C -0.873 174.956 176.000 -0.284 0.000 0.998 403 Q CA -0.583 54.974 55.803 -0.409 0.000 0.951 403 Q CB 0.680 29.006 28.738 -0.687 0.000 1.213 403 Q HN 0.056 nan 8.270 nan 0.000 0.499 404 D N -0.234 120.024 120.400 -0.238 0.000 2.441 404 D HA 0.406 5.046 4.640 -0.001 0.000 0.221 404 D C 0.089 176.299 176.300 -0.151 0.000 1.156 404 D CA 0.662 54.576 54.000 -0.144 0.000 0.896 404 D CB -0.062 40.698 40.800 -0.066 0.000 1.028 404 D HN 0.711 nan 8.370 nan 0.000 0.509 405 G N 2.793 111.510 108.800 -0.138 0.000 2.248 405 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.263 405 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.263 405 G C 0.451 175.280 174.900 -0.119 0.000 1.082 405 G CA -0.243 44.799 45.100 -0.096 0.000 0.863 405 G HN 0.541 nan 8.290 nan 0.000 0.495 406 L N -0.713 120.396 121.223 -0.189 0.000 3.066 406 L HA 0.498 4.837 4.340 -0.001 0.000 0.265 406 L C 0.995 177.762 176.870 -0.171 0.000 1.232 406 L CA -0.119 54.593 54.840 -0.215 0.000 1.031 406 L CB -0.061 41.779 42.059 -0.364 0.000 1.379 406 L HN 0.264 nan 8.230 nan 0.000 0.563 407 I N 0.000 120.496 120.570 -0.123 0.000 2.984 407 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 407 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 407 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 407 I HN 0.000 nan 8.210 nan 0.000 0.494