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 3eol_1_B DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEXXX DATA SEQUENCE GDPLDAFEIM KAYIEAGAAG VHFEDQLAXX XXXXXXGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKXXXX XXXGYFDAVS DATA SEQUENCE LAIT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.247 176.300 -0.089 0.000 2.045 3 D CA 0.000 54.012 54.000 0.021 0.000 0.868 3 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 4 F N 0.283 120.241 119.950 0.012 0.000 2.512 4 F HA 0.175 4.702 4.527 -0.000 0.000 0.296 4 F C 1.635 177.418 175.800 -0.028 0.000 1.110 4 F CA 0.599 58.547 58.000 -0.087 0.000 1.446 4 F CB -0.121 38.697 39.000 -0.303 0.000 1.092 4 F HN 0.049 nan 8.300 nan 0.000 0.554 5 Y N -0.135 120.316 120.300 0.252 0.000 2.333 5 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 5 Y C 2.691 178.664 175.900 0.123 0.000 1.144 5 Y CA 1.373 59.599 58.100 0.210 0.000 1.228 5 Y CB -0.717 37.837 38.460 0.156 0.000 0.985 5 Y HN 0.082 nan 8.280 nan 0.000 0.542 6 S N -0.971 114.856 115.700 0.211 0.000 2.478 6 S HA -0.029 4.441 4.470 0.000 0.000 0.222 6 S C 1.620 176.271 174.600 0.084 0.000 1.008 6 S CA 0.368 58.640 58.200 0.120 0.000 0.928 6 S CB -0.592 62.651 63.200 0.071 0.000 0.781 6 S HN 0.460 nan 8.310 nan 0.000 0.518 7 L N 0.200 121.471 121.223 0.080 0.000 2.395 7 L HA 0.381 4.721 4.340 0.000 0.000 0.218 7 L C 0.164 177.094 176.870 0.101 0.000 1.130 7 L CA 0.621 55.501 54.840 0.067 0.000 0.826 7 L CB -0.148 41.938 42.059 0.045 0.000 0.941 7 L HN 0.292 nan 8.230 nan 0.000 0.451 8 I N 0.376 121.028 120.570 0.136 0.000 2.750 8 I HA 0.163 4.333 4.170 0.000 0.000 0.279 8 I C -1.525 174.672 176.117 0.134 0.000 1.206 8 I CA -1.210 60.176 61.300 0.143 0.000 1.101 8 I CB 1.256 39.374 38.000 0.196 0.000 1.431 8 I HN -0.170 nan 8.210 nan 0.000 0.551 9 P HA -0.175 nan 4.420 nan 0.000 0.218 9 P C 1.344 178.686 177.300 0.071 0.000 1.148 9 P CA 1.329 64.479 63.100 0.083 0.000 0.822 9 P CB 0.112 31.845 31.700 0.055 0.000 0.784 10 S N -1.278 114.456 115.700 0.057 0.000 2.603 10 S HA 0.254 4.724 4.470 0.000 0.000 0.220 10 S C 1.107 175.715 174.600 0.013 0.000 0.967 10 S CA -0.176 58.043 58.200 0.033 0.000 0.920 10 S CB -0.988 62.227 63.200 0.025 0.000 0.773 10 S HN 0.185 nan 8.310 nan 0.000 0.529 11 A N 4.005 126.846 122.820 0.034 0.000 2.524 11 A HA 0.490 4.810 4.320 0.000 0.000 0.250 11 A C -1.607 175.967 177.584 -0.017 0.000 1.078 11 A CA -1.206 50.808 52.037 -0.039 0.000 0.761 11 A CB -0.248 18.762 19.000 0.016 0.000 1.012 11 A HN 0.451 nan 8.150 nan 0.000 0.500 12 P HA 0.194 nan 4.420 nan 0.000 0.274 12 P C -0.446 176.823 177.300 -0.052 0.000 1.246 12 P CA -0.616 62.440 63.100 -0.074 0.000 0.795 12 P CB 0.495 32.153 31.700 -0.070 0.000 1.006 13 K N 0.657 121.030 120.400 -0.044 0.000 2.472 13 K HA 0.260 4.580 4.320 0.000 0.000 0.280 13 K C 1.207 177.802 176.600 -0.008 0.000 1.028 13 K CA 1.282 57.520 56.287 -0.081 0.000 1.045 13 K CB -1.127 31.335 32.500 -0.064 0.000 0.902 13 K HN 0.781 nan 8.250 nan 0.000 0.478 14 G N 3.473 112.276 108.800 0.004 0.000 2.162 14 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 14 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 14 G C 0.983 175.955 174.900 0.119 0.000 0.976 14 G CA 0.627 45.797 45.100 0.116 0.000 0.655 14 G HN 0.668 nan 8.290 nan 0.000 0.533 15 R N 0.124 120.552 120.500 -0.120 0.000 2.119 15 R HA -0.035 4.305 4.340 0.000 0.000 0.246 15 R C 1.614 177.460 176.300 -0.758 0.000 1.146 15 R CA 2.276 57.875 56.100 -0.835 0.000 0.962 15 R CB -0.627 28.925 30.300 -1.248 0.000 0.863 15 R HN 0.526 nan 8.270 nan 0.000 0.442 16 F N 0.482 120.402 119.950 -0.051 0.000 2.647 16 F HA 0.293 4.820 4.527 0.000 0.000 0.300 16 F C -0.251 175.571 175.800 0.037 0.000 1.106 16 F CA -1.255 56.686 58.000 -0.097 0.000 1.313 16 F CB -0.175 38.644 39.000 -0.302 0.000 1.007 16 F HN -0.184 nan 8.300 nan 0.000 0.536 17 D N 0.814 121.359 120.400 0.241 0.000 2.520 17 D HA 0.295 4.935 4.640 0.000 0.000 0.243 17 D C 1.490 177.891 176.300 0.168 0.000 1.160 17 D CA 1.452 55.572 54.000 0.199 0.000 0.877 17 D CB 0.545 41.458 40.800 0.188 0.000 1.150 17 D HN 0.492 nan 8.370 nan 0.000 0.494 18 G N 1.971 110.842 108.800 0.118 0.000 2.179 18 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 18 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 18 G C 0.310 175.222 174.900 0.020 0.000 0.977 18 G CA -0.262 44.886 45.100 0.078 0.000 0.641 18 G HN 0.462 nan 8.290 nan 0.000 0.533 19 I N 1.763 122.348 120.570 0.025 0.000 2.365 19 I HA 0.418 4.588 4.170 0.000 0.000 0.291 19 I C 0.390 176.413 176.117 -0.157 0.000 1.004 19 I CA -0.624 60.642 61.300 -0.057 0.000 1.311 19 I CB 1.349 39.365 38.000 0.026 0.000 1.401 19 I HN 0.195 nan 8.210 nan 0.000 0.491 20 E N 6.397 126.449 120.200 -0.247 0.000 2.179 20 E HA 0.619 4.969 4.350 0.000 0.000 0.275 20 E C -0.686 175.805 176.600 -0.181 0.000 0.945 20 E CA -0.909 55.350 56.400 -0.235 0.000 0.792 20 E CB 1.682 31.208 29.700 -0.290 0.000 1.125 20 E HN 0.377 nan 8.360 nan 0.000 0.397 21 R N 0.904 121.260 120.500 -0.241 0.000 2.599 21 R HA 0.393 4.733 4.340 0.000 0.000 0.295 21 R C 0.364 176.541 176.300 -0.205 0.000 0.963 21 R CA -0.320 55.569 56.100 -0.352 0.000 0.883 21 R CB 1.538 31.301 30.300 -0.896 0.000 1.171 21 R HN 0.650 nan 8.270 nan 0.000 0.450 22 A N 2.569 125.332 122.820 -0.095 0.000 1.968 22 A HA -0.080 4.240 4.320 0.000 0.000 0.217 22 A C 0.797 178.383 177.584 0.003 0.000 1.169 22 A CA 0.989 53.022 52.037 -0.007 0.000 0.638 22 A CB -0.553 18.462 19.000 0.025 0.000 0.812 22 A HN 0.785 nan 8.150 nan 0.000 0.446 23 H N -1.914 117.175 119.070 0.032 0.000 2.530 23 H HA 0.577 5.133 4.556 0.000 0.000 0.342 23 H C -0.687 174.752 175.328 0.186 0.000 1.312 23 H CA 0.196 56.289 56.048 0.076 0.000 1.376 23 H CB 0.477 30.281 29.762 0.070 0.000 1.692 23 H HN 0.022 nan 8.280 nan 0.000 0.622 24 T N -1.591 113.161 114.554 0.329 0.000 2.942 24 T HA 0.479 4.829 4.350 0.000 0.000 0.289 24 T C 1.230 176.028 174.700 0.163 0.000 1.044 24 T CA 0.064 62.308 62.100 0.239 0.000 1.023 24 T CB 1.234 70.158 68.868 0.094 0.000 1.123 24 T HN 0.727 nan 8.240 nan 0.000 0.512 25 A N 1.550 124.180 122.820 -0.317 0.000 1.940 25 A HA -0.056 4.264 4.320 0.000 0.000 0.219 25 A C 1.843 179.312 177.584 -0.191 0.000 1.176 25 A CA 2.090 53.783 52.037 -0.572 0.000 0.631 25 A CB -0.718 17.845 19.000 -0.728 0.000 0.814 25 A HN 0.887 nan 8.150 nan 0.000 0.446 26 E N 0.481 120.620 120.200 -0.102 0.000 2.106 26 E HA -0.131 4.219 4.350 0.000 0.000 0.192 26 E C 1.488 178.083 176.600 -0.008 0.000 0.984 26 E CA 1.186 57.559 56.400 -0.046 0.000 0.806 26 E CB -0.218 29.463 29.700 -0.030 0.000 0.750 26 E HN 0.549 nan 8.360 nan 0.000 0.458 27 D N 0.013 120.432 120.400 0.032 0.000 2.123 27 D HA -0.131 4.509 4.640 0.000 0.000 0.196 27 D C 1.995 178.311 176.300 0.027 0.000 0.992 27 D CA 0.999 55.025 54.000 0.043 0.000 0.833 27 D CB -0.249 40.611 40.800 0.100 0.000 0.954 27 D HN 0.053 nan 8.370 nan 0.000 0.455 28 V N 1.207 121.154 119.914 0.055 0.000 2.261 28 V HA -0.250 3.870 4.120 0.000 0.000 0.246 28 V C 2.382 178.489 176.094 0.022 0.000 1.047 28 V CA 1.621 63.949 62.300 0.045 0.000 1.015 28 V CB -0.415 31.464 31.823 0.093 0.000 0.642 28 V HN 0.169 nan 8.190 nan 0.000 0.446 29 K N -0.243 120.156 120.400 -0.002 0.000 2.063 29 K HA -0.218 4.102 4.320 0.000 0.000 0.208 29 K C 2.432 179.034 176.600 0.004 0.000 1.048 29 K CA 1.638 57.922 56.287 -0.004 0.000 0.928 29 K CB -0.280 32.207 32.500 -0.022 0.000 0.713 29 K HN 0.296 nan 8.250 nan 0.000 0.442 30 R N 1.055 121.556 120.500 0.001 0.000 2.096 30 R HA -0.083 4.257 4.340 0.000 0.000 0.235 30 R C 1.693 177.998 176.300 0.008 0.000 1.127 30 R CA 1.129 57.230 56.100 0.001 0.000 0.968 30 R CB -0.030 30.267 30.300 -0.005 0.000 0.861 30 R HN 0.156 nan 8.270 nan 0.000 0.440 31 L N -0.409 120.824 121.223 0.016 0.000 2.592 31 L HA 0.169 4.509 4.340 0.000 0.000 0.227 31 L C 2.198 179.105 176.870 0.061 0.000 1.127 31 L CA 0.024 54.884 54.840 0.033 0.000 0.884 31 L CB -0.003 42.076 42.059 0.033 0.000 1.065 31 L HN 0.091 nan 8.230 nan 0.000 0.457 32 R N 0.386 120.914 120.500 0.047 0.000 2.173 32 R HA 0.183 4.523 4.340 0.000 0.000 0.208 32 R C 0.880 177.211 176.300 0.051 0.000 1.035 32 R CA 0.674 56.806 56.100 0.055 0.000 1.004 32 R CB 0.309 30.634 30.300 0.042 0.000 0.917 32 R HN 0.366 nan 8.270 nan 0.000 0.462 33 G N -0.820 108.003 108.800 0.038 0.000 2.728 33 G HA2 -0.265 3.695 3.960 0.000 0.000 0.294 33 G HA3 -0.265 3.695 3.960 0.000 0.000 0.294 33 G C 0.178 175.091 174.900 0.022 0.000 1.342 33 G CA -0.105 45.014 45.100 0.031 0.000 0.866 33 G HN 0.287 nan 8.290 nan 0.000 0.534 34 S N -1.959 113.751 115.700 0.016 0.000 2.540 34 S HA 0.563 5.033 4.470 0.000 0.000 0.218 34 S C 0.564 175.168 174.600 0.006 0.000 0.977 34 S CA 0.826 59.032 58.200 0.010 0.000 0.918 34 S CB 0.804 64.008 63.200 0.007 0.000 0.806 34 S HN 1.415 nan 8.310 nan 0.000 0.496 35 V N 2.728 122.647 119.914 0.008 0.000 2.680 35 V HA 0.448 4.568 4.120 0.000 0.000 0.309 35 V C -0.695 175.397 176.094 -0.003 0.000 1.052 35 V CA -1.024 61.275 62.300 -0.001 0.000 0.908 35 V CB 2.027 33.848 31.823 -0.003 0.000 1.001 35 V HN 0.595 nan 8.190 nan 0.000 0.431 36 E N 5.418 125.608 120.200 -0.017 0.000 2.146 36 E HA 0.624 4.974 4.350 0.000 0.000 0.282 36 E C -1.199 175.352 176.600 -0.083 0.000 0.989 36 E CA -0.498 55.885 56.400 -0.029 0.000 0.799 36 E CB 1.539 31.227 29.700 -0.020 0.000 1.088 36 E HN 0.560 nan 8.360 nan 0.000 0.397 37 I N 3.479 123.966 120.570 -0.138 0.000 2.378 37 I HA 0.257 4.427 4.170 0.000 0.000 0.291 37 I C -0.110 175.656 176.117 -0.584 0.000 0.992 37 I CA -1.288 59.817 61.300 -0.325 0.000 1.154 37 I CB 1.405 39.208 38.000 -0.328 0.000 1.315 37 I HN 0.364 nan 8.210 nan 0.000 0.448 38 K N 5.631 125.742 120.400 -0.483 0.000 2.218 38 K HA 0.315 4.635 4.320 0.000 0.000 0.276 38 K C -1.062 175.168 176.600 -0.617 0.000 1.022 38 K CA -0.279 55.761 56.287 -0.412 0.000 0.946 38 K CB 0.608 32.995 32.500 -0.187 0.000 1.000 38 K HN 0.351 nan 8.250 nan 0.000 0.468 39 Y N 0.686 120.977 120.300 -0.015 0.000 2.748 39 Y HA 0.151 4.700 4.550 -0.000 0.000 0.359 39 Y C 1.267 177.151 175.900 -0.027 0.000 1.030 39 Y CA -0.409 57.680 58.100 -0.018 0.000 1.169 39 Y CB 0.820 39.273 38.460 -0.012 0.000 1.127 39 Y HN 0.518 nan 8.280 nan 0.000 0.644 40 S N 0.689 116.409 115.700 0.032 0.000 2.353 40 S HA -0.191 4.279 4.470 0.000 0.000 0.222 40 S C 2.036 176.616 174.600 -0.034 0.000 1.035 40 S CA 1.474 59.662 58.200 -0.021 0.000 1.025 40 S CB -0.185 62.973 63.200 -0.069 0.000 0.902 40 S HN 0.663 nan 8.310 nan 0.000 0.440 41 L N 1.064 122.263 121.223 -0.039 0.000 2.079 41 L HA -0.154 4.186 4.340 0.000 0.000 0.210 41 L C 2.737 179.614 176.870 0.012 0.000 1.081 41 L CA 1.212 56.018 54.840 -0.055 0.000 0.752 41 L CB -0.634 41.412 42.059 -0.021 0.000 0.896 41 L HN 0.340 nan 8.230 nan 0.000 0.433 42 A N -0.413 122.437 122.820 0.050 0.000 1.897 42 A HA -0.171 4.149 4.320 0.000 0.000 0.215 42 A C 2.187 179.799 177.584 0.046 0.000 1.181 42 A CA 1.281 53.349 52.037 0.051 0.000 0.620 42 A CB -0.322 18.711 19.000 0.055 0.000 0.821 42 A HN 0.403 nan 8.150 nan 0.000 0.443 43 E N -0.663 119.569 120.200 0.053 0.000 2.031 43 E HA -0.191 4.159 4.350 0.000 0.000 0.193 43 E C 2.110 178.725 176.600 0.025 0.000 0.994 43 E CA 1.538 57.961 56.400 0.038 0.000 0.800 43 E CB -0.249 29.473 29.700 0.037 0.000 0.752 43 E HN 0.631 nan 8.360 nan 0.000 0.447 44 M N -0.018 119.589 119.600 0.012 0.000 2.086 44 M HA -0.111 4.369 4.480 0.000 0.000 0.261 44 M C 2.426 178.753 176.300 0.045 0.000 1.067 44 M CA 1.743 57.050 55.300 0.013 0.000 1.116 44 M CB -0.417 32.163 32.600 -0.033 0.000 1.348 44 M HN 0.209 nan 8.290 nan 0.000 0.407 45 G N -0.323 108.507 108.800 0.049 0.000 2.421 45 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 45 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 45 G C 1.590 176.530 174.900 0.067 0.000 1.171 45 G CA 0.995 46.138 45.100 0.071 0.000 0.775 45 G HN 0.548 nan 8.290 nan 0.000 0.543 46 A N 1.124 123.976 122.820 0.053 0.000 1.902 46 A HA -0.081 4.239 4.320 0.000 0.000 0.217 46 A C 2.288 179.932 177.584 0.100 0.000 1.181 46 A CA 1.896 53.968 52.037 0.059 0.000 0.623 46 A CB -0.412 18.603 19.000 0.026 0.000 0.818 46 A HN 0.346 nan 8.150 nan 0.000 0.443 47 N N -0.550 118.196 118.700 0.077 0.000 2.216 47 N HA -0.128 4.612 4.740 0.000 0.000 0.183 47 N C 1.826 177.431 175.510 0.159 0.000 1.017 47 N CA 1.447 54.560 53.050 0.105 0.000 0.861 47 N CB -0.419 38.100 38.487 0.053 0.000 0.986 47 N HN 0.655 nan 8.380 nan 0.000 0.428 48 R N 0.501 121.074 120.500 0.123 0.000 2.092 48 R HA -0.016 4.324 4.340 0.000 0.000 0.231 48 R C 2.020 178.401 176.300 0.135 0.000 1.119 48 R CA 0.779 56.951 56.100 0.119 0.000 0.970 48 R CB -0.367 29.994 30.300 0.101 0.000 0.864 48 R HN 0.081 nan 8.270 nan 0.000 0.440 49 L N 0.188 121.494 121.223 0.138 0.000 2.056 49 L HA -0.145 4.195 4.340 0.000 0.000 0.207 49 L C 1.983 178.971 176.870 0.197 0.000 1.078 49 L CA 1.723 56.639 54.840 0.126 0.000 0.749 49 L CB -0.760 41.338 42.059 0.064 0.000 0.901 49 L HN 0.379 nan 8.230 nan 0.000 0.433 50 W N 0.682 122.022 121.300 0.068 0.000 2.338 50 W HA -0.270 4.391 4.660 0.000 0.000 0.304 50 W C 2.411 179.068 176.519 0.229 0.000 1.212 50 W CA 2.030 59.465 57.345 0.151 0.000 1.264 50 W CB -0.053 29.446 29.460 0.065 0.000 1.142 50 W HN 0.245 nan 8.180 nan 0.000 0.512 51 K N 0.399 120.951 120.400 0.253 0.000 2.009 51 K HA -0.226 4.094 4.320 0.000 0.000 0.210 51 K C 2.278 178.921 176.600 0.072 0.000 1.049 51 K CA 1.888 58.252 56.287 0.128 0.000 0.929 51 K CB -0.694 31.877 32.500 0.119 0.000 0.714 51 K HN 0.180 nan 8.250 nan 0.000 0.440 52 L N 1.283 122.548 121.223 0.071 0.000 2.012 52 L HA -0.209 4.131 4.340 0.000 0.000 0.210 52 L C 2.415 179.288 176.870 0.005 0.000 1.073 52 L CA 1.388 56.252 54.840 0.040 0.000 0.748 52 L CB -0.588 41.508 42.059 0.061 0.000 0.891 52 L HN 0.375 nan 8.230 nan 0.000 0.431 53 I N -3.974 116.578 120.570 -0.030 0.000 3.001 53 I HA -0.199 3.971 4.170 0.000 0.000 0.268 53 I C 2.053 177.978 176.117 -0.321 0.000 1.267 53 I CA 1.330 62.550 61.300 -0.134 0.000 1.472 53 I CB -0.559 37.343 38.000 -0.165 0.000 1.089 53 I HN 0.325 nan 8.210 nan 0.000 0.468 54 H N 1.145 120.087 119.070 -0.213 0.000 2.582 54 H HA 0.200 4.756 4.556 -0.000 0.000 0.269 54 H C 1.214 176.469 175.328 -0.122 0.000 0.962 54 H CA 0.793 56.707 56.048 -0.224 0.000 1.230 54 H CB 0.628 30.179 29.762 -0.352 0.000 1.445 54 H HN 0.574 nan 8.280 nan 0.000 0.528 55 E N 0.324 120.534 120.200 0.016 0.000 2.340 55 E HA 0.028 4.378 4.350 0.000 0.000 0.198 55 E C 0.304 176.895 176.600 -0.016 0.000 0.961 55 E CA -0.016 56.386 56.400 0.004 0.000 0.905 55 E CB 0.962 30.667 29.700 0.008 0.000 0.884 55 E HN 0.266 nan 8.360 nan 0.000 0.491 56 E N 1.083 121.267 120.200 -0.026 0.000 2.314 56 E HA 0.025 4.375 4.350 0.000 0.000 0.262 56 E C 0.260 176.844 176.600 -0.027 0.000 1.093 56 E CA -0.088 56.281 56.400 -0.052 0.000 0.908 56 E CB 0.847 30.496 29.700 -0.085 0.000 1.091 56 E HN 0.008 nan 8.360 nan 0.000 0.425 57 D N 0.230 120.607 120.400 -0.037 0.000 2.117 57 D HA -0.046 4.594 4.640 0.000 0.000 0.197 57 D C 0.507 176.963 176.300 0.260 0.000 0.987 57 D CA 1.371 55.425 54.000 0.090 0.000 0.829 57 D CB -0.005 40.876 40.800 0.134 0.000 0.961 57 D HN 0.354 nan 8.370 nan 0.000 0.460 58 F N -3.207 116.739 119.950 -0.006 0.000 2.744 58 F HA 0.472 4.999 4.527 -0.000 0.000 0.311 58 F C -1.531 174.283 175.800 0.024 0.000 1.144 58 F CA -1.436 56.569 58.000 0.009 0.000 0.938 58 F CB 1.105 40.103 39.000 -0.004 0.000 1.292 58 F HN -0.408 nan 8.300 nan 0.000 0.444 59 V N 3.230 123.251 119.914 0.179 0.000 2.347 59 V HA 0.398 4.518 4.120 0.000 0.000 0.280 59 V C -0.860 175.302 176.094 0.114 0.000 1.021 59 V CA -0.636 61.733 62.300 0.114 0.000 0.847 59 V CB 1.206 33.196 31.823 0.280 0.000 0.990 59 V HN 0.809 nan 8.190 nan 0.000 0.444 60 N N 3.999 122.731 118.700 0.054 0.000 2.417 60 N HA 0.840 5.580 4.740 0.000 0.000 0.300 60 N C -0.698 174.792 175.510 -0.032 0.000 1.102 60 N CA -0.568 52.492 53.050 0.018 0.000 0.886 60 N CB 2.425 41.012 38.487 0.166 0.000 1.203 60 N HN 0.713 nan 8.380 nan 0.000 0.496 61 A N 1.001 123.768 122.820 -0.088 0.000 2.556 61 A HA 0.757 5.077 4.320 0.000 0.000 0.294 61 A C -1.258 176.364 177.584 0.063 0.000 1.091 61 A CA -0.784 51.264 52.037 0.019 0.000 0.704 61 A CB 1.165 20.206 19.000 0.068 0.000 1.300 61 A HN 0.594 nan 8.150 nan 0.000 0.406 62 L N 0.730 122.030 121.223 0.127 0.000 2.354 62 L HA 0.645 4.985 4.340 0.000 0.000 0.269 62 L C 0.853 177.873 176.870 0.249 0.000 1.005 62 L CA -1.000 53.933 54.840 0.154 0.000 0.819 62 L CB 2.137 44.265 42.059 0.116 0.000 1.311 62 L HN 0.903 nan 8.230 nan 0.000 0.423 63 G N 1.323 110.308 108.800 0.308 0.000 2.356 63 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 63 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 63 G C -0.216 174.823 174.900 0.230 0.000 1.213 63 G CA -0.085 45.240 45.100 0.375 0.000 0.955 63 G HN 0.690 nan 8.290 nan 0.000 0.454 64 A N 2.822 125.743 122.820 0.169 0.000 2.305 64 A HA 0.629 4.949 4.320 0.000 0.000 0.322 64 A C 0.948 178.596 177.584 0.107 0.000 1.187 64 A CA -0.724 51.390 52.037 0.127 0.000 0.825 64 A CB 1.044 20.105 19.000 0.103 0.000 1.164 64 A HN 0.686 nan 8.150 nan 0.000 0.498 65 L N 1.381 122.670 121.223 0.111 0.000 2.554 65 L HA 0.161 4.501 4.340 0.000 0.000 0.225 65 L C 0.849 177.764 176.870 0.075 0.000 1.104 65 L CA 0.841 55.742 54.840 0.102 0.000 0.866 65 L CB -0.037 42.098 42.059 0.126 0.000 1.047 65 L HN 0.869 nan 8.230 nan 0.000 0.468 66 S N -2.717 113.024 115.700 0.068 0.000 2.615 66 S HA 0.423 4.893 4.470 0.000 0.000 0.269 66 S C 0.571 175.200 174.600 0.048 0.000 1.161 66 S CA -0.156 58.076 58.200 0.052 0.000 0.817 66 S CB 1.193 64.422 63.200 0.049 0.000 1.131 66 S HN 0.021 nan 8.310 nan 0.000 0.467 67 G N 1.397 110.218 108.800 0.034 0.000 2.418 67 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 67 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 67 G C 1.095 176.010 174.900 0.024 0.000 1.158 67 G CA 0.761 45.876 45.100 0.026 0.000 0.771 67 G HN 0.689 nan 8.290 nan 0.000 0.545 68 N N 0.398 119.112 118.700 0.023 0.000 2.120 68 N HA -0.082 4.658 4.740 0.000 0.000 0.188 68 N C 2.389 177.932 175.510 0.056 0.000 1.024 68 N CA 0.958 54.023 53.050 0.025 0.000 0.852 68 N CB -0.349 38.151 38.487 0.022 0.000 1.003 68 N HN 0.454 nan 8.380 nan 0.000 0.424 69 Q N 0.535 120.375 119.800 0.067 0.000 2.045 69 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 69 Q C 2.110 178.166 176.000 0.094 0.000 0.991 69 Q CA 1.731 57.585 55.803 0.085 0.000 0.851 69 Q CB -0.217 28.575 28.738 0.090 0.000 0.911 69 Q HN 0.387 nan 8.270 nan 0.000 0.418 70 A N 0.938 123.811 122.820 0.088 0.000 1.917 70 A HA -0.249 4.071 4.320 0.000 0.000 0.219 70 A C 2.029 179.683 177.584 0.117 0.000 1.182 70 A CA 1.631 53.726 52.037 0.097 0.000 0.633 70 A CB -0.651 18.399 19.000 0.084 0.000 0.819 70 A HN 0.399 nan 8.150 nan 0.000 0.448 71 M N -1.010 118.656 119.600 0.110 0.000 2.086 71 M HA -0.195 4.285 4.480 0.000 0.000 0.261 71 M C 2.255 178.685 176.300 0.216 0.000 1.067 71 M CA 1.665 57.063 55.300 0.163 0.000 1.116 71 M CB -0.405 32.221 32.600 0.043 0.000 1.348 71 M HN 0.435 nan 8.290 nan 0.000 0.407 72 Q N -0.239 119.649 119.800 0.147 0.000 2.124 72 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 72 Q C 1.918 177.995 176.000 0.129 0.000 0.977 72 Q CA 1.590 57.483 55.803 0.150 0.000 0.850 72 Q CB -0.552 28.275 28.738 0.149 0.000 0.901 72 Q HN 0.628 nan 8.270 nan 0.000 0.429 73 M N -0.243 119.424 119.600 0.112 0.000 2.080 73 M HA -0.165 4.315 4.480 0.000 0.000 0.260 73 M C 2.285 178.618 176.300 0.054 0.000 1.068 73 M CA 1.252 56.602 55.300 0.084 0.000 1.109 73 M CB -0.358 32.297 32.600 0.091 0.000 1.342 73 M HN -0.027 nan 8.290 nan 0.000 0.405 74 V N 0.082 120.037 119.914 0.068 0.000 2.358 74 V HA -0.253 3.867 4.120 0.000 0.000 0.246 74 V C 2.344 178.353 176.094 -0.141 0.000 1.047 74 V CA 2.089 64.374 62.300 -0.026 0.000 1.035 74 V CB -0.823 31.018 31.823 0.031 0.000 0.658 74 V HN 0.470 nan 8.190 nan 0.000 0.452 75 R N 0.995 121.490 120.500 -0.009 0.000 2.120 75 R HA -0.097 4.243 4.340 0.000 0.000 0.234 75 R C 2.020 178.305 176.300 -0.025 0.000 1.123 75 R CA 1.637 57.720 56.100 -0.029 0.000 0.975 75 R CB -0.492 29.933 30.300 0.208 0.000 0.866 75 R HN 0.446 nan 8.270 nan 0.000 0.446 76 A N -0.602 122.228 122.820 0.017 0.000 2.209 76 A HA 0.183 4.503 4.320 0.000 0.000 0.212 76 A C 1.545 179.114 177.584 -0.025 0.000 1.158 76 A CA 0.909 52.956 52.037 0.016 0.000 0.742 76 A CB -0.403 18.622 19.000 0.041 0.000 0.790 76 A HN 0.659 nan 8.150 nan 0.000 0.472 77 G N -1.844 106.918 108.800 -0.064 0.000 2.179 77 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 77 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 77 G C 0.089 174.952 174.900 -0.062 0.000 0.990 77 G CA 0.018 45.070 45.100 -0.080 0.000 0.646 77 G HN 0.384 nan 8.290 nan 0.000 0.517 78 L N 0.508 121.710 121.223 -0.035 0.000 2.426 78 L HA 0.330 4.670 4.340 0.000 0.000 0.271 78 L C 1.431 178.297 176.870 -0.007 0.000 1.169 78 L CA -0.289 54.543 54.840 -0.012 0.000 0.836 78 L CB 0.630 42.702 42.059 0.021 0.000 1.112 78 L HN -0.064 nan 8.230 nan 0.000 0.465 79 K N 1.906 122.313 120.400 0.012 0.000 2.358 79 K HA 0.411 4.731 4.320 0.000 0.000 0.197 79 K C -0.038 176.618 176.600 0.093 0.000 1.025 79 K CA 0.141 56.445 56.287 0.028 0.000 1.104 79 K CB 0.932 33.440 32.500 0.013 0.000 0.855 79 K HN 0.656 nan 8.250 nan 0.000 0.531 80 A N 0.674 123.575 122.820 0.136 0.000 2.599 80 A HA 0.737 5.057 4.320 0.000 0.000 0.290 80 A C -1.470 176.242 177.584 0.212 0.000 1.101 80 A CA -0.733 51.430 52.037 0.210 0.000 0.674 80 A CB 1.080 20.307 19.000 0.378 0.000 1.277 80 A HN 0.073 nan 8.150 nan 0.000 0.419 81 I N 0.481 121.185 120.570 0.224 0.000 2.545 81 I HA 0.419 4.589 4.170 0.000 0.000 0.292 81 I C -1.187 175.077 176.117 0.246 0.000 1.040 81 I CA -0.578 60.839 61.300 0.196 0.000 1.068 81 I CB 2.062 40.138 38.000 0.126 0.000 1.251 81 I HN 0.731 nan 8.210 nan 0.000 0.424 82 Y N 6.656 127.023 120.300 0.112 0.000 2.387 82 Y HA 0.715 5.265 4.550 0.000 0.000 0.336 82 Y C -1.339 174.581 175.900 0.033 0.000 1.067 82 Y CA -0.935 57.193 58.100 0.046 0.000 1.114 82 Y CB 1.631 40.073 38.460 -0.030 0.000 1.208 82 Y HN 0.454 nan 8.280 nan 0.000 0.458 83 L N 5.334 126.021 121.223 -0.893 0.000 2.406 83 L HA 0.625 4.965 4.340 0.000 0.000 0.272 83 L C -1.004 175.416 176.870 -0.751 0.000 0.980 83 L CA -0.074 54.436 54.840 -0.550 0.000 0.831 83 L CB 1.525 43.423 42.059 -0.269 0.000 1.253 83 L HN 0.616 nan 8.230 nan 0.000 0.406 110 G N 1.509 110.274 108.800 -0.059 0.000 2.453 110 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 110 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 110 G C -0.248 174.610 174.900 -0.069 0.000 1.201 110 G CA 1.779 46.883 45.100 0.007 0.000 0.784 110 G HN 0.454 nan 8.290 nan 0.000 0.545 111 P HA -0.017 nan 4.420 nan 0.000 0.218 111 P C 1.468 178.671 177.300 -0.160 0.000 1.149 111 P CA 1.287 64.100 63.100 -0.478 0.000 0.817 111 P CB 0.125 31.418 31.700 -0.678 0.000 0.785 112 E N -0.404 119.721 120.200 -0.126 0.000 2.077 112 E HA -0.146 4.204 4.350 0.000 0.000 0.193 112 E C 1.835 178.425 176.600 -0.018 0.000 0.989 112 E CA 0.863 57.228 56.400 -0.058 0.000 0.800 112 E CB -1.079 28.591 29.700 -0.050 0.000 0.746 112 E HN 0.077 nan 8.360 nan 0.000 0.452 113 L N -0.472 120.748 121.223 -0.004 0.000 2.109 113 L HA -0.024 4.316 4.340 0.000 0.000 0.207 113 L C 2.089 178.983 176.870 0.040 0.000 1.086 113 L CA 1.469 56.322 54.840 0.021 0.000 0.760 113 L CB -0.703 41.371 42.059 0.025 0.000 0.910 113 L HN 0.239 nan 8.230 nan 0.000 0.437 114 A N 0.088 122.946 122.820 0.064 0.000 1.908 114 A HA -0.278 4.042 4.320 0.000 0.000 0.218 114 A C 2.381 180.007 177.584 0.070 0.000 1.181 114 A CA 1.993 54.083 52.037 0.089 0.000 0.627 114 A CB -0.471 18.636 19.000 0.177 0.000 0.818 114 A HN 0.421 nan 8.150 nan 0.000 0.445 115 K N -0.575 119.852 120.400 0.045 0.000 2.025 115 K HA -0.123 4.197 4.320 0.000 0.000 0.207 115 K C 2.321 178.946 176.600 0.042 0.000 1.049 115 K CA 1.282 57.593 56.287 0.040 0.000 0.933 115 K CB -0.181 32.328 32.500 0.015 0.000 0.714 115 K HN 0.421 nan 8.250 nan 0.000 0.438 116 R N 0.361 120.880 120.500 0.031 0.000 2.081 116 R HA -0.080 4.260 4.340 0.000 0.000 0.235 116 R C 2.371 178.689 176.300 0.032 0.000 1.131 116 R CA 1.548 57.664 56.100 0.026 0.000 0.960 116 R CB -0.273 30.039 30.300 0.021 0.000 0.856 116 R HN 0.263 nan 8.270 nan 0.000 0.436 117 I N 0.965 121.561 120.570 0.043 0.000 2.179 117 I HA -0.289 3.881 4.170 0.000 0.000 0.242 117 I C 1.861 178.016 176.117 0.063 0.000 1.088 117 I CA 1.090 62.420 61.300 0.050 0.000 1.357 117 I CB -0.318 37.718 38.000 0.059 0.000 1.051 117 I HN 0.174 nan 8.210 nan 0.000 0.409 118 N N 0.781 119.539 118.700 0.097 0.000 2.223 118 N HA -0.152 4.588 4.740 0.000 0.000 0.185 118 N C 1.900 177.495 175.510 0.142 0.000 1.016 118 N CA 1.122 54.270 53.050 0.163 0.000 0.863 118 N CB -0.217 38.382 38.487 0.186 0.000 0.983 118 N HN 0.336 nan 8.380 nan 0.000 0.429 119 R N -0.235 120.310 120.500 0.074 0.000 2.066 119 R HA -0.075 4.265 4.340 0.000 0.000 0.232 119 R C 2.246 178.525 176.300 -0.035 0.000 1.131 119 R CA 1.707 57.827 56.100 0.032 0.000 0.955 119 R CB -0.623 29.688 30.300 0.019 0.000 0.851 119 R HN 0.281 nan 8.270 nan 0.000 0.432 120 T N 0.020 114.546 114.554 -0.048 0.000 2.951 120 T HA -0.017 4.333 4.350 0.000 0.000 0.268 120 T C 1.894 176.472 174.700 -0.203 0.000 1.073 120 T CA 0.739 62.770 62.100 -0.115 0.000 1.134 120 T CB -0.019 68.802 68.868 -0.079 0.000 0.884 120 T HN 0.109 nan 8.240 nan 0.000 0.479 121 L N 0.365 121.493 121.223 -0.158 0.000 2.072 121 L HA 0.002 4.342 4.340 0.000 0.000 0.205 121 L C 3.086 179.645 176.870 -0.519 0.000 1.079 121 L CA 1.627 56.296 54.840 -0.286 0.000 0.752 121 L CB -0.682 41.271 42.059 -0.178 0.000 0.906 121 L HN 0.366 nan 8.230 nan 0.000 0.436 122 Q N 0.379 120.020 119.800 -0.265 0.000 2.061 122 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 122 Q C 2.325 178.158 176.000 -0.277 0.000 0.984 122 Q CA 1.894 57.638 55.803 -0.097 0.000 0.846 122 Q CB 0.010 28.875 28.738 0.211 0.000 0.902 122 Q HN 0.165 nan 8.270 nan 0.000 0.421 123 R N 0.275 120.576 120.500 -0.331 0.000 2.096 123 R HA -0.071 4.269 4.340 0.000 0.000 0.235 123 R C 1.912 177.865 176.300 -0.577 0.000 1.127 123 R CA 1.660 57.481 56.100 -0.465 0.000 0.968 123 R CB -0.817 29.252 30.300 -0.385 0.000 0.861 123 R HN 0.364 nan 8.270 nan 0.000 0.440 124 A N 0.094 122.488 122.820 -0.709 0.000 1.902 124 A HA -0.194 4.126 4.320 0.000 0.000 0.217 124 A C 1.986 178.894 177.584 -1.126 0.000 1.181 124 A CA 1.930 53.330 52.037 -1.062 0.000 0.623 124 A CB -0.888 17.080 19.000 -1.721 0.000 0.818 124 A HN 0.546 nan 8.150 nan 0.000 0.443 125 D N -0.945 118.833 120.400 -1.037 0.000 2.097 125 D HA -0.181 4.459 4.640 0.000 0.000 0.195 125 D C 2.147 178.313 176.300 -0.223 0.000 0.989 125 D CA 1.687 55.397 54.000 -0.484 0.000 0.827 125 D CB -0.140 40.547 40.800 -0.187 0.000 0.966 125 D HN 0.582 nan 8.370 nan 0.000 0.456 126 Q N -0.346 119.291 119.800 -0.271 0.000 2.119 126 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 126 Q C 2.432 178.356 176.000 -0.128 0.000 0.972 126 Q CA 0.869 56.563 55.803 -0.181 0.000 0.847 126 Q CB 0.011 28.533 28.738 -0.361 0.000 0.903 126 Q HN 0.459 nan 8.270 nan 0.000 0.433 127 I N 0.938 121.336 120.570 -0.286 0.000 2.127 127 I HA -0.308 3.862 4.170 0.000 0.000 0.241 127 I C 2.183 178.271 176.117 -0.048 0.000 1.075 127 I CA 1.345 62.559 61.300 -0.143 0.000 1.334 127 I CB -0.333 37.522 38.000 -0.242 0.000 1.040 127 I HN 0.252 nan 8.210 nan 0.000 0.405 128 E N 0.428 120.581 120.200 -0.079 0.000 2.033 128 E HA -0.284 4.066 4.350 0.000 0.000 0.199 128 E C 2.207 178.833 176.600 0.043 0.000 1.011 128 E CA 2.416 58.826 56.400 0.016 0.000 0.815 128 E CB -0.376 29.383 29.700 0.099 0.000 0.755 128 E HN 0.631 nan 8.360 nan 0.000 0.451 129 T N -0.736 113.849 114.554 0.051 0.000 2.788 129 T HA -0.043 4.307 4.350 0.000 0.000 0.268 129 T C 2.050 176.785 174.700 0.060 0.000 1.044 129 T CA 1.192 63.331 62.100 0.064 0.000 1.139 129 T CB -0.164 68.750 68.868 0.077 0.000 0.867 129 T HN 0.172 nan 8.240 nan 0.000 0.454 130 A N 1.518 124.387 122.820 0.081 0.000 1.968 130 A HA 0.087 4.407 4.320 0.000 0.000 0.217 130 A C 2.135 179.733 177.584 0.023 0.000 1.169 130 A CA 1.035 53.105 52.037 0.055 0.000 0.638 130 A CB -0.499 18.560 19.000 0.099 0.000 0.812 130 A HN 0.644 nan 8.150 nan 0.000 0.446 131 E N -1.162 119.058 120.200 0.032 0.000 2.511 131 E HA 0.192 4.542 4.350 0.000 0.000 0.196 131 E C 1.086 177.697 176.600 0.019 0.000 1.066 131 E CA 0.257 56.668 56.400 0.019 0.000 0.871 131 E CB -0.193 29.518 29.700 0.017 0.000 0.863 131 E HN 0.728 nan 8.360 nan 0.000 0.520 132 G N 1.941 110.755 108.800 0.024 0.000 2.148 132 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 132 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 132 G C 0.053 174.971 174.900 0.030 0.000 0.981 132 G CA 0.284 45.398 45.100 0.024 0.000 0.670 132 G HN 0.167 nan 8.290 nan 0.000 0.528 133 K N 0.336 120.759 120.400 0.038 0.000 2.118 133 K HA 0.563 4.883 4.320 0.000 0.000 0.267 133 K C 1.228 177.863 176.600 0.058 0.000 0.991 133 K CA -0.160 56.154 56.287 0.046 0.000 0.916 133 K CB 1.272 33.803 32.500 0.051 0.000 1.041 133 K HN 0.228 nan 8.250 nan 0.000 0.455 134 G N 0.868 109.701 108.800 0.055 0.000 2.611 134 G HA2 0.201 4.162 3.960 0.000 0.000 0.273 134 G HA3 0.201 4.162 3.960 0.000 0.000 0.273 134 G C -0.937 174.013 174.900 0.084 0.000 1.305 134 G CA -0.536 44.599 45.100 0.059 0.000 1.010 134 G HN 0.416 nan 8.290 nan 0.000 0.509 135 L N 0.559 121.826 121.223 0.074 0.000 2.278 135 L HA 0.369 4.709 4.340 0.000 0.000 0.287 135 L C 1.491 178.366 176.870 0.008 0.000 1.072 135 L CA 0.062 54.952 54.840 0.082 0.000 0.819 135 L CB 1.227 43.326 42.059 0.065 0.000 1.176 135 L HN 0.428 nan 8.230 nan 0.000 0.435 136 S N 3.530 119.229 115.700 -0.002 0.000 2.631 136 S HA 0.266 4.736 4.470 0.000 0.000 0.217 136 S C 0.289 174.765 174.600 -0.208 0.000 0.958 136 S CA 0.171 58.332 58.200 -0.066 0.000 0.920 136 S CB -0.697 62.508 63.200 0.009 0.000 0.776 136 S HN 0.596 nan 8.310 nan 0.000 0.517 137 V N -3.093 116.622 119.914 -0.331 0.000 3.159 137 V HA 0.539 4.659 4.120 0.000 0.000 0.308 137 V C 0.200 176.131 176.094 -0.272 0.000 1.190 137 V CA -0.916 61.143 62.300 -0.403 0.000 1.037 137 V CB 1.009 32.363 31.823 -0.782 0.000 1.060 137 V HN -0.049 nan 8.190 nan 0.000 0.437 138 D N 0.758 121.039 120.400 -0.199 0.000 2.133 138 D HA -0.012 4.628 4.640 0.000 0.000 0.192 138 D C 0.889 177.134 176.300 -0.091 0.000 1.001 138 D CA 2.758 56.692 54.000 -0.110 0.000 0.844 138 D CB 0.104 40.859 40.800 -0.076 0.000 0.944 138 D HN 0.986 nan 8.370 nan 0.000 0.447 139 T N -3.001 111.465 114.554 -0.146 0.000 2.893 139 T HA 0.185 4.535 4.350 0.000 0.000 0.337 139 T C -0.887 173.701 174.700 -0.185 0.000 1.587 139 T CA -0.675 61.392 62.100 -0.055 0.000 1.066 139 T CB -0.210 68.730 68.868 0.120 0.000 1.414 139 T HN 0.045 nan 8.240 nan 0.000 0.488 140 W N 1.754 122.976 121.300 -0.132 0.000 2.584 140 W HA 0.283 4.943 4.660 0.000 0.000 0.264 140 W C 0.540 176.823 176.519 -0.394 0.000 1.264 140 W CA -0.332 56.811 57.345 -0.336 0.000 1.306 140 W CB 0.145 29.275 29.460 -0.551 0.000 1.110 140 W HN 0.533 nan 8.180 nan 0.000 0.606 141 F N 1.255 121.329 119.950 0.206 0.000 2.669 141 F HA 0.379 4.906 4.527 0.000 0.000 0.353 141 F C 1.004 176.858 175.800 0.091 0.000 1.192 141 F CA -1.084 56.998 58.000 0.137 0.000 1.317 141 F CB -1.197 37.868 39.000 0.109 0.000 1.652 141 F HN -0.283 nan 8.300 nan 0.000 0.608 142 A N 1.951 124.872 122.820 0.168 0.000 2.546 142 A HA 0.269 4.589 4.320 0.000 0.000 0.243 142 A C -2.130 175.542 177.584 0.147 0.000 1.063 142 A CA -1.134 50.979 52.037 0.127 0.000 0.757 142 A CB -0.386 18.669 19.000 0.091 0.000 0.991 142 A HN 0.221 nan 8.150 nan 0.000 0.503 143 P HA 0.146 nan 4.420 nan 0.000 0.264 143 P C -0.696 176.652 177.300 0.079 0.000 1.183 143 P CA 0.546 63.702 63.100 0.094 0.000 0.763 143 P CB 0.282 32.023 31.700 0.068 0.000 0.807 144 I N 2.739 123.333 120.570 0.040 0.000 2.354 144 I HA 0.261 4.431 4.170 0.000 0.000 0.292 144 I C -0.256 175.802 176.117 -0.097 0.000 0.989 144 I CA -0.861 60.441 61.300 0.002 0.000 1.188 144 I CB 1.591 39.596 38.000 0.008 0.000 1.342 144 I HN -0.034 nan 8.210 nan 0.000 0.457 145 V N 5.813 125.654 119.914 -0.122 0.000 2.384 145 V HA 0.746 4.866 4.120 0.000 0.000 0.287 145 V C 0.166 176.044 176.094 -0.360 0.000 1.020 145 V CA -0.413 61.749 62.300 -0.230 0.000 0.850 145 V CB 1.379 33.036 31.823 -0.277 0.000 0.987 145 V HN 0.843 nan 8.190 nan 0.000 0.436 146 A N 3.082 125.589 122.820 -0.523 0.000 2.401 146 A HA 0.705 5.025 4.320 0.000 0.000 0.310 146 A C -0.811 176.246 177.584 -0.878 0.000 1.075 146 A CA -0.606 50.989 52.037 -0.737 0.000 0.746 146 A CB 1.458 19.891 19.000 -0.945 0.000 1.277 146 A HN 0.717 nan 8.150 nan 0.000 0.425 147 D N 1.847 121.777 120.400 -0.783 0.000 2.317 147 D HA 0.437 5.077 4.640 0.000 0.000 0.252 147 D C 0.229 176.204 176.300 -0.542 0.000 1.174 147 D CA 0.282 53.715 54.000 -0.944 0.000 0.866 147 D CB 1.180 41.804 40.800 -0.294 0.000 1.127 147 D HN 0.640 nan 8.370 nan 0.000 0.467 148 A N 4.597 127.026 122.820 -0.651 0.000 2.437 148 A HA 0.297 4.617 4.320 0.000 0.000 0.303 148 A C 0.486 177.986 177.584 -0.139 0.000 1.324 148 A CA -0.331 51.510 52.037 -0.327 0.000 0.983 148 A CB 0.086 18.639 19.000 -0.746 0.000 1.142 148 A HN 0.638 nan 8.150 nan 0.000 0.541 154 D N -0.390 120.036 120.400 0.044 0.000 2.358 154 D HA 0.716 5.356 4.640 0.000 0.000 0.287 154 D C -1.034 175.280 176.300 0.023 0.000 1.181 154 D CA 0.193 54.212 54.000 0.032 0.000 1.103 154 D CB -0.406 nan 40.800 nan 0.000 1.168 154 D HN 0.291 nan 8.370 nan 0.000 0.552 155 P HA 0.057 nan 4.420 nan 0.000 0.219 155 P C 1.676 178.984 177.300 0.013 0.000 1.150 155 P CA 0.666 63.749 63.100 -0.029 0.000 0.814 155 P CB 0.079 31.741 31.700 -0.064 0.000 0.787 156 L N -0.764 120.463 121.223 0.007 0.000 2.141 156 L HA -0.163 4.177 4.340 0.000 0.000 0.209 156 L C 1.977 178.923 176.870 0.127 0.000 1.094 156 L CA 1.531 56.392 54.840 0.036 0.000 0.763 156 L CB -0.949 41.100 42.059 -0.017 0.000 0.908 156 L HN -0.030 nan 8.230 nan 0.000 0.437 157 D N 0.183 120.639 120.400 0.094 0.000 2.097 157 D HA -0.169 4.471 4.640 0.000 0.000 0.195 157 D C 2.244 178.636 176.300 0.152 0.000 0.989 157 D CA 1.491 55.556 54.000 0.108 0.000 0.827 157 D CB 0.072 40.925 40.800 0.088 0.000 0.966 157 D HN 0.276 nan 8.370 nan 0.000 0.456 158 A N -0.085 122.828 122.820 0.154 0.000 1.883 158 A HA -0.182 4.138 4.320 0.000 0.000 0.217 158 A C 2.097 179.782 177.584 0.169 0.000 1.186 158 A CA 1.242 53.395 52.037 0.194 0.000 0.624 158 A CB -1.175 17.797 19.000 -0.048 0.000 0.822 158 A HN 0.378 nan 8.150 nan 0.000 0.444 159 F N 0.837 120.771 119.950 -0.026 0.000 2.043 159 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 159 F C 2.401 178.202 175.800 0.003 0.000 1.121 159 F CA 2.418 60.396 58.000 -0.036 0.000 1.199 159 F CB -0.064 38.900 39.000 -0.060 0.000 0.968 159 F HN 0.211 nan 8.300 nan 0.000 0.478 160 E N 0.166 120.449 120.200 0.140 0.000 2.110 160 E HA -0.190 4.160 4.350 0.000 0.000 0.193 160 E C 2.307 178.879 176.600 -0.047 0.000 0.988 160 E CA 0.878 57.290 56.400 0.019 0.000 0.804 160 E CB -0.606 29.154 29.700 0.101 0.000 0.745 160 E HN 0.388 nan 8.360 nan 0.000 0.458 161 I N 1.036 121.624 120.570 0.030 0.000 2.252 161 I HA -0.211 3.959 4.170 0.000 0.000 0.245 161 I C 2.217 178.383 176.117 0.083 0.000 1.102 161 I CA 0.911 62.229 61.300 0.030 0.000 1.385 161 I CB -0.631 37.443 38.000 0.123 0.000 1.064 161 I HN 0.085 nan 8.210 nan 0.000 0.414 162 M N 0.974 120.653 119.600 0.132 0.000 2.065 162 M HA -0.239 4.241 4.480 0.000 0.000 0.259 162 M C 2.140 178.411 176.300 -0.047 0.000 1.069 162 M CA 1.933 57.311 55.300 0.129 0.000 1.110 162 M CB -0.644 32.004 32.600 0.080 0.000 1.328 162 M HN 0.024 nan 8.290 nan 0.000 0.405 163 K N -0.302 119.968 120.400 -0.216 0.000 2.044 163 K HA -0.161 4.159 4.320 0.000 0.000 0.210 163 K C 2.003 178.471 176.600 -0.219 0.000 1.049 163 K CA 1.805 57.919 56.287 -0.288 0.000 0.927 163 K CB -0.615 31.666 32.500 -0.367 0.000 0.713 163 K HN 0.502 nan 8.250 nan 0.000 0.443 164 A N 0.508 123.219 122.820 -0.182 0.000 1.883 164 A HA -0.211 4.109 4.320 0.000 0.000 0.217 164 A C 1.998 179.457 177.584 -0.208 0.000 1.186 164 A CA 1.592 53.503 52.037 -0.210 0.000 0.624 164 A CB -0.915 17.924 19.000 -0.269 0.000 0.822 164 A HN 0.309 nan 8.150 nan 0.000 0.444 165 Y N -0.255 119.974 120.300 -0.118 0.000 2.224 165 Y HA -0.122 4.428 4.550 0.000 0.000 0.289 165 Y C 2.216 178.045 175.900 -0.117 0.000 1.146 165 Y CA 1.193 59.227 58.100 -0.110 0.000 1.182 165 Y CB -0.426 37.965 38.460 -0.115 0.000 0.983 165 Y HN 0.244 nan 8.280 nan 0.000 0.524 166 I N -0.263 120.298 120.570 -0.015 0.000 2.226 166 I HA -0.293 3.877 4.170 0.000 0.000 0.245 166 I C 2.134 178.147 176.117 -0.174 0.000 1.100 166 I CA 1.480 62.700 61.300 -0.132 0.000 1.374 166 I CB -0.347 37.489 38.000 -0.274 0.000 1.057 166 I HN 0.223 nan 8.210 nan 0.000 0.413 167 E N 0.865 120.931 120.200 -0.224 0.000 2.085 167 E HA -0.244 4.106 4.350 0.000 0.000 0.194 167 E C 2.263 178.872 176.600 0.014 0.000 0.994 167 E CA 1.410 57.758 56.400 -0.087 0.000 0.801 167 E CB -0.247 29.405 29.700 -0.080 0.000 0.743 167 E HN 0.528 nan 8.360 nan 0.000 0.453 168 A N 0.128 122.944 122.820 -0.007 0.000 2.121 168 A HA 0.062 4.382 4.320 0.000 0.000 0.218 168 A C 1.826 179.449 177.584 0.065 0.000 1.154 168 A CA 1.190 53.243 52.037 0.027 0.000 0.679 168 A CB -0.473 18.536 19.000 0.015 0.000 0.795 168 A HN 0.393 nan 8.150 nan 0.000 0.458 169 G N -2.298 106.541 108.800 0.065 0.000 2.130 169 G HA2 0.159 4.119 3.960 0.000 0.000 0.216 169 G HA3 0.159 4.119 3.960 0.000 0.000 0.216 169 G C 0.316 175.258 174.900 0.071 0.000 0.999 169 G CA 0.250 45.393 45.100 0.071 0.000 0.686 169 G HN 1.552 nan 8.290 nan 0.000 0.515 170 A N -0.269 122.595 122.820 0.075 0.000 2.445 170 A HA 0.796 5.116 4.320 0.000 0.000 0.242 170 A C 1.571 179.152 177.584 -0.005 0.000 1.075 170 A CA 0.995 53.046 52.037 0.022 0.000 0.777 170 A CB 0.665 19.647 19.000 -0.031 0.000 1.013 170 A HN 1.756 nan 8.150 nan 0.000 0.493 171 A N 1.882 124.685 122.820 -0.028 0.000 1.984 171 A HA 0.513 4.833 4.320 0.000 0.000 0.214 171 A C 1.128 178.684 177.584 -0.046 0.000 1.173 171 A CA 1.225 53.251 52.037 -0.018 0.000 0.673 171 A CB -0.209 18.788 19.000 -0.005 0.000 0.830 171 A HN 1.868 nan 8.150 nan 0.000 0.453 172 G N -1.698 107.034 108.800 -0.113 0.000 2.718 172 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 172 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 172 G C -1.736 173.036 174.900 -0.213 0.000 1.421 172 G CA -0.278 44.751 45.100 -0.118 0.000 0.902 172 G HN 0.418 nan 8.290 nan 0.000 0.501 173 V N 1.515 121.334 119.914 -0.159 0.000 2.686 173 V HA 0.518 4.638 4.120 0.000 0.000 0.306 173 V C -0.681 175.280 176.094 -0.222 0.000 1.065 173 V CA -1.021 61.062 62.300 -0.360 0.000 0.894 173 V CB 1.699 33.288 31.823 -0.390 0.000 1.004 173 V HN 1.147 nan 8.190 nan 0.000 0.424 174 H N 2.261 121.142 119.070 -0.316 0.000 2.463 174 H HA 0.794 5.350 4.556 0.000 0.000 0.332 174 H C -1.688 173.425 175.328 -0.359 0.000 1.127 174 H CA -1.193 54.807 56.048 -0.080 0.000 1.238 174 H CB 1.161 31.099 29.762 0.294 0.000 1.478 174 H HN 0.383 nan 8.280 nan 0.000 0.499 175 F N 1.882 122.014 119.950 0.303 0.000 2.493 175 F HA 0.256 4.783 4.527 -0.000 0.000 0.329 175 F C 0.032 176.035 175.800 0.338 0.000 1.126 175 F CA -0.924 57.220 58.000 0.241 0.000 0.937 175 F CB 1.840 40.897 39.000 0.096 0.000 1.146 175 F HN 0.730 nan 8.300 nan 0.000 0.442 176 E N 1.270 121.679 120.200 0.348 0.000 2.202 176 E HA 0.268 4.618 4.350 0.000 0.000 0.272 176 E C -0.860 175.591 176.600 -0.247 0.000 0.951 176 E CA -0.743 55.658 56.400 0.002 0.000 0.813 176 E CB 1.864 31.527 29.700 -0.062 0.000 1.151 176 E HN 0.616 nan 8.360 nan 0.000 0.398 177 D N 1.518 121.540 120.400 -0.630 0.000 2.434 177 D HA -0.028 4.612 4.640 0.000 0.000 0.232 177 D C -0.050 176.109 176.300 -0.234 0.000 1.166 177 D CA -0.172 53.452 54.000 -0.626 0.000 0.830 177 D CB -0.154 40.260 40.800 -0.642 0.000 0.960 177 D HN 0.519 nan 8.370 nan 0.000 0.497 178 Q N -0.778 118.923 119.800 -0.164 0.000 2.301 178 Q HA 0.480 4.820 4.340 0.000 0.000 0.267 178 Q C -0.886 175.073 176.000 -0.068 0.000 1.035 178 Q CA -1.333 54.400 55.803 -0.117 0.000 0.856 178 Q CB 1.838 30.502 28.738 -0.122 0.000 1.337 178 Q HN 0.079 nan 8.270 nan 0.000 0.450 179 L N 2.682 123.857 121.223 -0.079 0.000 2.282 179 L HA 0.541 4.881 4.340 0.000 0.000 0.287 179 L C -0.162 176.689 176.870 -0.032 0.000 1.075 179 L CA 0.707 55.520 54.840 -0.046 0.000 0.839 179 L CB -0.150 41.866 42.059 -0.072 0.000 1.219 179 L HN 0.982 nan 8.230 nan 0.000 0.434 190 G N -0.740 108.054 108.800 -0.009 0.000 2.548 190 G HA2 0.067 4.027 3.960 0.000 0.000 0.208 190 G HA3 0.067 4.027 3.960 0.000 0.000 0.208 190 G C -0.189 174.679 174.900 -0.053 0.000 1.308 190 G CA -0.074 45.008 45.100 -0.030 0.000 0.924 190 G HN 0.892 nan 8.290 nan 0.000 0.540 191 K N -0.621 119.736 120.400 -0.073 0.000 2.295 191 K HA 0.488 4.808 4.320 0.000 0.000 0.270 191 K C -0.098 176.414 176.600 -0.147 0.000 1.011 191 K CA -0.312 55.914 56.287 -0.102 0.000 0.953 191 K CB 1.468 33.907 32.500 -0.102 0.000 0.956 191 K HN 0.447 nan 8.250 nan 0.000 0.477 192 V N 4.425 124.218 119.914 -0.201 0.000 2.384 192 V HA 0.241 4.361 4.120 0.000 0.000 0.287 192 V C 0.074 176.034 176.094 -0.223 0.000 1.020 192 V CA -0.843 61.273 62.300 -0.307 0.000 0.850 192 V CB 0.938 32.405 31.823 -0.594 0.000 0.987 192 V HN 0.585 nan 8.190 nan 0.000 0.436 193 L N 5.509 126.626 121.223 -0.176 0.000 2.453 193 L HA 0.556 4.896 4.340 0.000 0.000 0.261 193 L C 0.167 176.981 176.870 -0.093 0.000 1.179 193 L CA -0.281 54.486 54.840 -0.122 0.000 0.813 193 L CB 1.083 43.087 42.059 -0.091 0.000 1.110 193 L HN 0.643 nan 8.230 nan 0.000 0.466 194 I N -1.095 119.445 120.570 -0.051 0.000 2.707 194 I HA 0.574 4.744 4.170 0.000 0.000 0.309 194 I C -2.485 173.654 176.117 0.037 0.000 1.001 194 I CA -2.740 58.561 61.300 0.000 0.000 1.129 194 I CB 1.329 39.343 38.000 0.023 0.000 1.308 194 I HN 0.269 nan 8.210 nan 0.000 0.466 195 P HA 0.088 nan 4.420 nan 0.000 0.268 195 P C 0.454 177.829 177.300 0.125 0.000 1.208 195 P CA 0.001 63.143 63.100 0.070 0.000 0.777 195 P CB 0.560 32.294 31.700 0.057 0.000 0.875 196 T N 1.599 116.240 114.554 0.144 0.000 2.665 196 T HA -0.245 4.105 4.350 0.000 0.000 0.268 196 T C 1.767 176.607 174.700 0.233 0.000 1.035 196 T CA 2.149 64.399 62.100 0.250 0.000 1.151 196 T CB -0.752 68.209 68.868 0.154 0.000 0.862 196 T HN 0.481 nan 8.240 nan 0.000 0.438 197 A N 1.309 124.201 122.820 0.121 0.000 1.940 197 A HA 0.094 4.414 4.320 0.000 0.000 0.219 197 A C 2.622 180.221 177.584 0.024 0.000 1.176 197 A CA 1.949 54.020 52.037 0.056 0.000 0.631 197 A CB -1.039 17.981 19.000 0.033 0.000 0.814 197 A HN 0.535 nan 8.150 nan 0.000 0.446 198 A N -1.415 121.436 122.820 0.053 0.000 1.930 198 A HA -0.115 4.205 4.320 0.000 0.000 0.217 198 A C 2.033 179.635 177.584 0.030 0.000 1.175 198 A CA 1.942 53.999 52.037 0.033 0.000 0.627 198 A CB -0.773 18.258 19.000 0.051 0.000 0.815 198 A HN 0.686 nan 8.150 nan 0.000 0.443 199 H N -0.060 118.983 119.070 -0.045 0.000 2.389 199 H HA 0.035 4.591 4.556 0.000 0.000 0.299 199 H C 1.697 176.883 175.328 -0.236 0.000 1.081 199 H CA 1.745 57.699 56.048 -0.157 0.000 1.345 199 H CB -0.229 29.376 29.762 -0.261 0.000 1.393 199 H HN 0.436 nan 8.280 nan 0.000 0.520 200 I N -0.239 120.223 120.570 -0.179 0.000 2.286 200 I HA -0.263 3.907 4.170 0.000 0.000 0.248 200 I C 2.575 178.452 176.117 -0.401 0.000 1.115 200 I CA 1.080 62.178 61.300 -0.337 0.000 1.392 200 I CB -0.256 37.575 38.000 -0.281 0.000 1.065 200 I HN 0.216 nan 8.210 nan 0.000 0.418 201 R N 0.660 121.003 120.500 -0.261 0.000 2.091 201 R HA -0.182 4.158 4.340 0.000 0.000 0.238 201 R C 2.116 178.275 176.300 -0.235 0.000 1.136 201 R CA 1.706 57.680 56.100 -0.210 0.000 0.959 201 R CB -0.321 29.905 30.300 -0.123 0.000 0.856 201 R HN 0.412 nan 8.270 nan 0.000 0.437 202 N N 0.570 119.102 118.700 -0.281 0.000 2.142 202 N HA -0.122 4.618 4.740 0.000 0.000 0.186 202 N C 1.854 177.036 175.510 -0.547 0.000 1.023 202 N CA 1.055 53.899 53.050 -0.344 0.000 0.852 202 N CB -0.241 38.071 38.487 -0.292 0.000 0.998 202 N HN 0.187 nan 8.380 nan 0.000 0.424 203 L N 0.923 121.789 121.223 -0.595 0.000 2.046 203 L HA -0.127 4.213 4.340 0.000 0.000 0.208 203 L C 1.847 178.530 176.870 -0.312 0.000 1.077 203 L CA 0.921 55.453 54.840 -0.513 0.000 0.747 203 L CB -0.426 41.410 42.059 -0.372 0.000 0.896 203 L HN 0.154 nan 8.230 nan 0.000 0.432 204 N N 0.268 118.818 118.700 -0.250 0.000 2.166 204 N HA -0.153 4.587 4.740 0.000 0.000 0.186 204 N C 1.868 177.335 175.510 -0.071 0.000 1.019 204 N CA 1.544 54.528 53.050 -0.110 0.000 0.856 204 N CB -0.213 38.198 38.487 -0.126 0.000 0.993 204 N HN 0.327 nan 8.380 nan 0.000 0.426 205 A N 0.954 123.693 122.820 -0.135 0.000 1.933 205 A HA 0.049 4.369 4.320 0.000 0.000 0.218 205 A C 2.363 179.935 177.584 -0.020 0.000 1.175 205 A CA 1.782 53.794 52.037 -0.041 0.000 0.628 205 A CB -0.651 18.320 19.000 -0.049 0.000 0.814 205 A HN 0.315 nan 8.150 nan 0.000 0.444 206 A N -0.332 122.340 122.820 -0.246 0.000 1.930 206 A HA -0.097 4.223 4.320 0.000 0.000 0.217 206 A C 2.173 179.696 177.584 -0.102 0.000 1.175 206 A CA 1.920 53.806 52.037 -0.251 0.000 0.627 206 A CB -0.395 18.213 19.000 -0.653 0.000 0.815 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 R N -0.468 119.987 120.500 -0.074 0.000 2.075 207 R HA -0.079 4.261 4.340 0.000 0.000 0.232 207 R C 1.902 178.208 176.300 0.011 0.000 1.126 207 R CA 1.573 57.667 56.100 -0.009 0.000 0.963 207 R CB -0.745 29.558 30.300 0.005 0.000 0.858 207 R HN 0.434 nan 8.270 nan 0.000 0.435 208 L N 0.199 121.418 121.223 -0.007 0.000 2.046 208 L HA 0.011 4.351 4.340 0.000 0.000 0.208 208 L C 2.086 178.943 176.870 -0.022 0.000 1.077 208 L CA 2.246 56.966 54.840 -0.201 0.000 0.747 208 L CB -1.012 40.876 42.059 -0.286 0.000 0.896 208 L HN 0.247 nan 8.230 nan 0.000 0.432 209 A N -0.305 122.487 122.820 -0.046 0.000 1.883 209 A HA -0.152 4.168 4.320 0.000 0.000 0.217 209 A C 2.474 179.925 177.584 -0.222 0.000 1.186 209 A CA 2.089 53.884 52.037 -0.404 0.000 0.624 209 A CB -1.292 17.304 19.000 -0.673 0.000 0.822 209 A HN 0.609 nan 8.150 nan 0.000 0.444 210 A N -0.127 122.624 122.820 -0.115 0.000 1.902 210 A HA -0.185 4.135 4.320 0.000 0.000 0.217 210 A C 1.768 179.345 177.584 -0.012 0.000 1.181 210 A CA 1.956 53.961 52.037 -0.054 0.000 0.623 210 A CB -0.597 18.403 19.000 0.001 0.000 0.818 210 A HN 0.471 nan 8.150 nan 0.000 0.443 211 D N -0.368 120.033 120.400 0.002 0.000 2.117 211 D HA -0.094 4.546 4.640 0.000 0.000 0.197 211 D C 2.024 178.360 176.300 0.061 0.000 0.987 211 D CA 1.390 55.426 54.000 0.061 0.000 0.829 211 D CB -0.429 40.457 40.800 0.142 0.000 0.961 211 D HN 0.208 nan 8.370 nan 0.000 0.460 212 V N 1.046 120.976 119.914 0.025 0.000 2.427 212 V HA -0.189 3.931 4.120 0.000 0.000 0.248 212 V C 2.306 178.427 176.094 0.045 0.000 1.051 212 V CA 1.061 63.386 62.300 0.042 0.000 1.048 212 V CB -0.274 31.593 31.823 0.072 0.000 0.666 212 V HN 0.218 nan 8.190 nan 0.000 0.456 213 M N -0.470 119.125 119.600 -0.009 0.000 2.319 213 M HA 0.124 4.604 4.480 0.000 0.000 0.265 213 M C 1.806 178.207 176.300 0.169 0.000 1.068 213 M CA 1.428 56.743 55.300 0.026 0.000 1.118 213 M CB -1.133 31.328 32.600 -0.232 0.000 1.395 213 M HN 0.568 nan 8.290 nan 0.000 0.435 214 G N 1.698 110.563 108.800 0.108 0.000 2.130 214 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 214 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 214 G C 0.217 175.191 174.900 0.124 0.000 0.999 214 G CA 0.470 45.645 45.100 0.125 0.000 0.686 214 G HN 0.598 nan 8.290 nan 0.000 0.515 215 T N -1.952 112.661 114.554 0.099 0.000 2.856 215 T HA 0.728 5.078 4.350 0.000 0.000 0.283 215 T C -2.040 172.709 174.700 0.082 0.000 1.008 215 T CA -1.644 60.506 62.100 0.083 0.000 0.997 215 T CB 3.067 71.971 68.868 0.061 0.000 0.992 215 T HN -0.011 nan 8.240 nan 0.000 0.454 216 P HA 0.150 nan 4.420 nan 0.000 0.254 216 P C -0.025 177.271 177.300 -0.005 0.000 1.631 216 P CA -0.307 62.801 63.100 0.013 0.000 0.861 216 P CB -0.991 30.606 31.700 -0.172 0.000 1.663 217 T N 1.896 116.473 114.554 0.038 0.000 2.933 217 T HA 0.035 4.385 4.350 0.000 0.000 0.306 217 T C 0.746 175.483 174.700 0.062 0.000 1.045 217 T CA 0.176 62.298 62.100 0.036 0.000 1.143 217 T CB 0.308 69.192 68.868 0.028 0.000 1.003 217 T HN 0.058 nan 8.240 nan 0.000 0.540 218 L N 3.914 125.176 121.223 0.065 0.000 2.416 218 L HA 0.362 4.702 4.340 0.000 0.000 0.272 218 L C 0.344 177.291 176.870 0.128 0.000 1.161 218 L CA 0.077 54.984 54.840 0.112 0.000 0.845 218 L CB 0.335 42.459 42.059 0.108 0.000 1.119 218 L HN 0.604 nan 8.230 nan 0.000 0.464 219 I N 3.187 123.865 120.570 0.180 0.000 2.378 219 I HA 0.310 4.480 4.170 0.000 0.000 0.291 219 I C -0.325 175.952 176.117 0.267 0.000 0.992 219 I CA -0.572 60.873 61.300 0.241 0.000 1.154 219 I CB 2.169 40.294 38.000 0.210 0.000 1.315 219 I HN 0.185 nan 8.210 nan 0.000 0.448 220 V N 5.857 125.967 119.914 0.328 0.000 2.384 220 V HA 0.564 4.684 4.120 0.000 0.000 0.287 220 V C 0.335 176.697 176.094 0.447 0.000 1.020 220 V CA -0.622 61.906 62.300 0.380 0.000 0.850 220 V CB 1.495 33.568 31.823 0.417 0.000 0.987 220 V HN 0.807 nan 8.190 nan 0.000 0.436 221 A N 5.692 128.753 122.820 0.402 0.000 2.276 221 A HA 0.678 4.998 4.320 0.000 0.000 0.300 221 A C 0.111 177.935 177.584 0.400 0.000 1.235 221 A CA -0.485 51.787 52.037 0.393 0.000 0.867 221 A CB 0.305 19.494 19.000 0.315 0.000 1.137 221 A HN 0.849 nan 8.150 nan 0.000 0.527 222 R N 2.049 122.710 120.500 0.270 0.000 2.346 222 R HA 0.484 4.824 4.340 0.000 0.000 0.311 222 R C -0.682 175.552 176.300 -0.111 0.000 0.983 222 R CA -0.124 55.932 56.100 -0.073 0.000 0.880 222 R CB 1.166 31.145 30.300 -0.534 0.000 1.100 222 R HN 0.624 nan 8.270 nan 0.000 0.453 223 T N 1.769 116.260 114.554 -0.105 0.000 2.795 223 T HA 0.182 4.532 4.350 0.000 0.000 0.282 223 T C -0.005 174.534 174.700 -0.269 0.000 0.980 223 T CA -0.567 61.474 62.100 -0.099 0.000 1.012 223 T CB 0.905 69.795 68.868 0.037 0.000 0.936 223 T HN 0.626 nan 8.240 nan 0.000 0.457 224 D N 3.749 124.006 120.400 -0.239 0.000 2.388 224 D HA 0.190 4.830 4.640 0.000 0.000 0.221 224 D C 1.457 177.644 176.300 -0.188 0.000 1.133 224 D CA -0.020 53.837 54.000 -0.238 0.000 0.831 224 D CB 0.566 41.237 40.800 -0.215 0.000 0.962 224 D HN 0.647 nan 8.370 nan 0.000 0.502 225 A N 0.778 123.491 122.820 -0.180 0.000 2.206 225 A HA -0.111 4.209 4.320 0.000 0.000 0.211 225 A C 2.007 179.495 177.584 -0.159 0.000 1.158 225 A CA 0.517 52.453 52.037 -0.168 0.000 0.761 225 A CB -0.138 18.744 19.000 -0.196 0.000 0.801 225 A HN 0.157 nan 8.150 nan 0.000 0.473 226 E N -0.018 120.082 120.200 -0.167 0.000 2.072 226 E HA -0.093 4.257 4.350 0.000 0.000 0.191 226 E C 1.677 178.209 176.600 -0.113 0.000 0.985 226 E CA 1.179 57.493 56.400 -0.143 0.000 0.801 226 E CB -0.079 29.520 29.700 -0.169 0.000 0.750 226 E HN 0.526 nan 8.360 nan 0.000 0.452 227 A N 0.284 123.034 122.820 -0.117 0.000 2.259 227 A HA 0.501 4.821 4.320 0.000 0.000 0.213 227 A C 0.919 178.454 177.584 -0.082 0.000 1.209 227 A CA 0.356 52.339 52.037 -0.091 0.000 0.910 227 A CB 0.333 19.279 19.000 -0.091 0.000 0.946 227 A HN 0.237 nan 8.150 nan 0.000 0.497 228 A N 0.768 123.530 122.820 -0.098 0.000 2.488 228 A HA 0.461 4.781 4.320 0.000 0.000 0.249 228 A C 0.712 178.254 177.584 -0.069 0.000 1.083 228 A CA -0.040 51.942 52.037 -0.092 0.000 0.768 228 A CB 0.261 19.194 19.000 -0.112 0.000 1.017 228 A HN 0.178 nan 8.150 nan 0.000 0.496 229 K N 1.875 122.242 120.400 -0.056 0.000 2.358 229 K HA 0.324 4.644 4.320 0.000 0.000 0.200 229 K C -0.303 176.283 176.600 -0.023 0.000 1.030 229 K CA 0.414 56.682 56.287 -0.031 0.000 1.097 229 K CB 0.119 32.609 32.500 -0.018 0.000 0.862 229 K HN 0.685 nan 8.250 nan 0.000 0.534 230 L N 0.735 121.925 121.223 -0.055 0.000 2.333 230 L HA 0.566 4.906 4.340 0.000 0.000 0.263 230 L C -1.211 175.599 176.870 -0.101 0.000 1.014 230 L CA -1.373 53.429 54.840 -0.062 0.000 0.820 230 L CB 2.124 44.106 42.059 -0.127 0.000 1.352 230 L HN -0.190 nan 8.230 nan 0.000 0.421 231 L N -0.260 120.935 121.223 -0.047 0.000 2.493 231 L HA 0.389 4.729 4.340 0.000 0.000 0.265 231 L C 0.793 177.717 176.870 0.090 0.000 0.954 231 L CA -0.050 54.777 54.840 -0.022 0.000 0.844 231 L CB 2.105 44.182 42.059 0.031 0.000 1.302 231 L HN 0.749 nan 8.230 nan 0.000 0.405 232 T N 0.042 114.618 114.554 0.037 0.000 2.746 232 T HA 0.033 4.383 4.350 0.000 0.000 0.267 232 T C 0.769 175.707 174.700 0.396 0.000 1.039 232 T CA 1.284 63.536 62.100 0.254 0.000 1.142 232 T CB -0.285 68.679 68.868 0.159 0.000 0.866 232 T HN 0.650 nan 8.240 nan 0.000 0.444 233 S N 0.786 116.639 115.700 0.255 0.000 2.533 233 S HA 0.387 4.857 4.470 0.000 0.000 0.271 233 S C -1.073 173.459 174.600 -0.114 0.000 1.143 233 S CA -0.435 57.873 58.200 0.181 0.000 0.891 233 S CB 1.787 65.072 63.200 0.141 0.000 1.105 233 S HN 0.487 nan 8.310 nan 0.000 0.468 234 D N 3.379 123.486 120.400 -0.487 0.000 2.358 234 D HA 0.026 4.666 4.640 0.000 0.000 0.224 234 D C 1.356 177.561 176.300 -0.160 0.000 1.123 234 D CA -0.251 53.490 54.000 -0.432 0.000 0.833 234 D CB -0.068 40.286 40.800 -0.743 0.000 0.946 234 D HN 0.423 nan 8.370 nan 0.000 0.505 235 I N 1.041 121.565 120.570 -0.077 0.000 2.264 235 I HA -0.150 4.020 4.170 0.000 0.000 0.248 235 I C 0.416 176.534 176.117 0.002 0.000 1.111 235 I CA 0.916 62.208 61.300 -0.013 0.000 1.382 235 I CB -0.212 37.800 38.000 0.019 0.000 1.060 235 I HN -0.103 nan 8.210 nan 0.000 0.418 236 D N 0.837 121.242 120.400 0.008 0.000 2.339 236 D HA -0.012 4.628 4.640 0.000 0.000 0.256 236 D C 1.046 177.365 176.300 0.031 0.000 1.214 236 D CA 0.198 54.215 54.000 0.028 0.000 0.877 236 D CB 0.957 41.784 40.800 0.045 0.000 1.111 236 D HN 0.332 nan 8.370 nan 0.000 0.478 237 E N 2.569 122.788 120.200 0.032 0.000 2.209 237 E HA -0.193 4.157 4.350 0.000 0.000 0.196 237 E C 1.594 178.222 176.600 0.046 0.000 0.993 237 E CA 0.765 57.183 56.400 0.031 0.000 0.819 237 E CB 0.293 30.007 29.700 0.023 0.000 0.745 237 E HN 0.432 nan 8.360 nan 0.000 0.477 238 R N 0.500 121.039 120.500 0.065 0.000 2.189 238 R HA -0.102 4.238 4.340 0.000 0.000 0.223 238 R C 1.227 177.626 176.300 0.165 0.000 1.092 238 R CA 1.036 57.197 56.100 0.100 0.000 0.989 238 R CB 0.104 30.461 30.300 0.094 0.000 0.876 238 R HN 0.126 nan 8.270 nan 0.000 0.457 239 D N -0.062 120.416 120.400 0.131 0.000 2.327 239 D HA -0.045 4.595 4.640 0.000 0.000 0.205 239 D C 1.620 178.008 176.300 0.145 0.000 0.989 239 D CA 0.592 54.697 54.000 0.175 0.000 0.873 239 D CB 0.144 40.991 40.800 0.079 0.000 0.955 239 D HN 0.226 nan 8.370 nan 0.000 0.515 240 Q N 0.368 120.210 119.800 0.072 0.000 2.170 240 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 240 Q C -0.696 175.327 176.000 0.038 0.000 0.976 240 Q CA 1.081 56.934 55.803 0.082 0.000 0.858 240 Q CB -0.728 28.078 28.738 0.113 0.000 0.907 240 Q HN 0.255 nan 8.270 nan 0.000 0.433 241 P HA -0.169 nan 4.420 nan 0.000 0.218 241 P C 0.093 177.045 177.300 -0.580 0.000 1.146 241 P CA 1.266 64.108 63.100 -0.429 0.000 0.813 241 P CB 0.030 31.286 31.700 -0.740 0.000 0.778 242 F N -2.927 117.023 119.950 0.001 0.000 2.653 242 F HA 0.133 4.660 4.527 -0.000 0.000 0.304 242 F C 0.744 176.507 175.800 -0.062 0.000 1.092 242 F CA -0.329 57.658 58.000 -0.021 0.000 1.279 242 F CB -0.295 38.690 39.000 -0.026 0.000 1.044 242 F HN -0.392 nan 8.300 nan 0.000 0.564 243 V N 1.234 121.136 119.914 -0.020 0.000 2.530 243 V HA 0.017 4.137 4.120 0.000 0.000 0.282 243 V C 0.155 176.122 176.094 -0.212 0.000 1.048 243 V CA -0.494 61.663 62.300 -0.239 0.000 0.997 243 V CB 0.990 32.389 31.823 -0.706 0.000 0.987 243 V HN 0.037 nan 8.190 nan 0.000 0.477 244 D N 3.833 124.153 120.400 -0.134 0.000 2.558 244 D HA 0.107 4.747 4.640 0.000 0.000 0.221 244 D C 0.774 177.054 176.300 -0.033 0.000 1.143 244 D CA -0.096 53.884 54.000 -0.034 0.000 1.010 244 D CB 0.047 40.851 40.800 0.007 0.000 1.068 244 D HN 0.526 nan 8.370 nan 0.000 0.511 245 Y N 1.215 121.567 120.300 0.086 0.000 2.193 245 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 245 Y C 2.050 177.994 175.900 0.072 0.000 1.166 245 Y CA 1.266 59.426 58.100 0.100 0.000 1.181 245 Y CB -0.046 38.460 38.460 0.078 0.000 0.976 245 Y HN 0.421 nan 8.280 nan 0.000 0.520 246 E N -0.518 119.793 120.200 0.185 0.000 2.268 246 E HA -0.145 4.205 4.350 0.000 0.000 0.195 246 E C 2.232 178.878 176.600 0.077 0.000 0.995 246 E CA 0.721 57.189 56.400 0.113 0.000 0.836 246 E CB -0.241 29.510 29.700 0.084 0.000 0.763 246 E HN 0.485 nan 8.360 nan 0.000 0.491 247 A N 1.403 124.263 122.820 0.066 0.000 2.119 247 A HA 0.206 4.526 4.320 0.000 0.000 0.217 247 A C 1.349 178.955 177.584 0.037 0.000 1.153 247 A CA 0.905 52.967 52.037 0.042 0.000 0.692 247 A CB -0.600 18.419 19.000 0.031 0.000 0.799 247 A HN 0.310 nan 8.150 nan 0.000 0.458 248 G N -0.906 107.928 108.800 0.057 0.000 2.796 248 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 248 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 248 G C -0.292 174.593 174.900 -0.024 0.000 1.381 248 G CA -0.177 44.944 45.100 0.035 0.000 0.867 248 G HN 0.708 nan 8.290 nan 0.000 0.552 249 R N 0.352 120.796 120.500 -0.094 0.000 2.490 249 R HA 0.518 4.858 4.340 0.000 0.000 0.278 249 R C 1.251 177.492 176.300 -0.098 0.000 1.069 249 R CA 0.133 56.125 56.100 -0.180 0.000 1.080 249 R CB 0.649 30.767 30.300 -0.303 0.000 1.030 249 R HN 0.924 nan 8.270 nan 0.000 0.491 250 T N -1.048 113.464 114.554 -0.070 0.000 2.802 250 T HA 0.087 4.437 4.350 0.000 0.000 0.305 250 T C 1.509 176.154 174.700 -0.092 0.000 1.053 250 T CA -0.181 61.895 62.100 -0.040 0.000 1.058 250 T CB 1.057 69.941 68.868 0.026 0.000 0.988 250 T HN 0.638 nan 8.240 nan 0.000 0.539 251 A N 0.504 123.282 122.820 -0.071 0.000 2.084 251 A HA -0.109 4.211 4.320 0.000 0.000 0.221 251 A C 2.030 179.530 177.584 -0.139 0.000 1.161 251 A CA 1.737 53.722 52.037 -0.086 0.000 0.653 251 A CB -0.904 18.062 19.000 -0.056 0.000 0.802 251 A HN 0.959 nan 8.150 nan 0.000 0.457 252 E N -2.128 117.949 120.200 -0.205 0.000 2.479 252 E HA 0.327 4.677 4.350 0.000 0.000 0.193 252 E C 1.130 177.414 176.600 -0.526 0.000 1.049 252 E CA 0.389 56.572 56.400 -0.361 0.000 0.870 252 E CB 0.134 29.564 29.700 -0.451 0.000 0.944 252 E HN 0.710 nan 8.360 nan 0.000 0.492 253 G N 0.567 109.129 108.800 -0.396 0.000 2.179 253 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 253 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 253 G C -0.086 174.626 174.900 -0.313 0.000 0.990 253 G CA -0.521 44.372 45.100 -0.345 0.000 0.646 253 G HN 0.111 nan 8.290 nan 0.000 0.517 254 F N 0.655 120.534 119.950 -0.119 0.000 2.410 254 F HA 0.661 5.188 4.527 -0.000 0.000 0.334 254 F C 1.057 176.754 175.800 -0.171 0.000 1.134 254 F CA -1.242 56.713 58.000 -0.075 0.000 1.227 254 F CB 0.188 39.182 39.000 -0.010 0.000 1.194 254 F HN 0.070 nan 8.300 nan 0.000 0.571 255 Y N 0.485 120.898 120.300 0.189 0.000 2.301 255 Y HA 0.331 4.881 4.550 -0.000 0.000 0.328 255 Y C 0.341 176.253 175.900 0.019 0.000 1.242 255 Y CA -0.348 57.781 58.100 0.047 0.000 1.323 255 Y CB 0.636 39.082 38.460 -0.024 0.000 1.266 255 Y HN 0.467 nan 8.280 nan 0.000 0.527 256 Q N 0.837 120.707 119.800 0.116 0.000 2.245 256 Q HA 0.668 5.008 4.340 0.000 0.000 0.256 256 Q C -1.514 174.496 176.000 0.016 0.000 0.942 256 Q CA -0.580 55.254 55.803 0.051 0.000 0.896 256 Q CB 1.669 30.426 28.738 0.031 0.000 1.272 256 Q HN 0.514 nan 8.270 nan 0.000 0.442 257 V N 2.743 122.664 119.914 0.011 0.000 2.914 257 V HA 0.391 4.511 4.120 0.000 0.000 0.314 257 V C -0.996 175.114 176.094 0.026 0.000 1.084 257 V CA -0.959 61.349 62.300 0.012 0.000 0.963 257 V CB 2.329 34.159 31.823 0.012 0.000 1.025 257 V HN 0.691 nan 8.190 nan 0.000 0.432 258 K N 4.590 125.028 120.400 0.063 0.000 2.273 258 K HA 0.298 4.618 4.320 0.000 0.000 0.287 258 K C -0.116 176.521 176.600 0.061 0.000 1.089 258 K CA -0.345 55.983 56.287 0.070 0.000 0.909 258 K CB 0.378 32.937 32.500 0.097 0.000 1.123 258 K HN 0.772 nan 8.250 nan 0.000 0.473 259 N N 1.733 120.440 118.700 0.012 0.000 2.408 259 N HA 0.459 5.199 4.740 0.000 0.000 0.260 259 N C 0.423 175.917 175.510 -0.027 0.000 1.242 259 N CA -0.207 52.824 53.050 -0.031 0.000 0.959 259 N CB 1.276 39.735 38.487 -0.047 0.000 1.201 259 N HN 0.625 nan 8.380 nan 0.000 0.511 260 G N -1.043 107.719 108.800 -0.063 0.000 2.325 260 G HA2 -0.044 3.916 3.960 0.000 0.000 0.285 260 G HA3 -0.044 3.916 3.960 0.000 0.000 0.285 260 G C 0.421 175.280 174.900 -0.067 0.000 1.303 260 G CA -0.254 44.817 45.100 -0.049 0.000 0.970 260 G HN 0.400 nan 8.290 nan 0.000 0.490 261 I N 0.902 121.456 120.570 -0.026 0.000 2.315 261 I HA -0.066 4.104 4.170 0.000 0.000 0.248 261 I C 2.552 178.678 176.117 0.015 0.000 1.117 261 I CA 2.066 63.372 61.300 0.011 0.000 1.404 261 I CB -1.388 36.648 38.000 0.059 0.000 1.071 261 I HN 0.746 nan 8.210 nan 0.000 0.419 262 E N 1.534 121.741 120.200 0.011 0.000 2.038 262 E HA -0.196 4.154 4.350 0.000 0.000 0.195 262 E C -0.551 175.904 176.600 -0.241 0.000 1.000 262 E CA 1.406 57.827 56.400 0.035 0.000 0.803 262 E CB -1.271 28.558 29.700 0.215 0.000 0.750 262 E HN 0.453 nan 8.360 nan 0.000 0.448 263 P HA -0.057 nan 4.420 nan 0.000 0.223 263 P C 1.066 178.060 177.300 -0.509 0.000 1.151 263 P CA 0.919 63.308 63.100 -1.186 0.000 0.787 263 P CB -0.050 30.996 31.700 -1.091 0.000 0.788 264 C N -0.374 118.777 119.300 -0.249 0.000 2.429 264 C HA -0.072 4.388 4.460 0.000 0.000 0.277 264 C C 2.881 177.938 174.990 0.112 0.000 1.262 264 C CA 0.472 59.452 59.018 -0.063 0.000 1.733 264 C CB -1.635 26.080 27.740 -0.041 0.000 2.010 264 C HN 0.155 nan 8.230 nan 0.000 0.483 265 I N 1.317 121.948 120.570 0.101 0.000 2.142 265 I HA -0.203 3.967 4.170 0.000 0.000 0.240 265 I C 2.797 178.887 176.117 -0.044 0.000 1.078 265 I CA 1.618 62.947 61.300 0.048 0.000 1.343 265 I CB -0.669 37.341 38.000 0.017 0.000 1.046 265 I HN 0.271 nan 8.210 nan 0.000 0.405 266 A N 0.892 123.669 122.820 -0.072 0.000 1.873 266 A HA -0.260 4.060 4.320 0.000 0.000 0.218 266 A C 2.404 179.897 177.584 -0.151 0.000 1.193 266 A CA 1.901 53.907 52.037 -0.053 0.000 0.629 266 A CB -0.711 18.304 19.000 0.025 0.000 0.826 266 A HN 0.305 nan 8.150 nan 0.000 0.447 267 R N -0.792 119.543 120.500 -0.274 0.000 2.073 267 R HA -0.089 4.251 4.340 0.000 0.000 0.234 267 R C 2.539 178.396 176.300 -0.739 0.000 1.134 267 R CA 1.288 57.039 56.100 -0.581 0.000 0.952 267 R CB -0.508 29.484 30.300 -0.513 0.000 0.850 267 R HN 0.534 nan 8.270 nan 0.000 0.433 268 A N 1.084 123.757 122.820 -0.245 0.000 1.883 268 A HA -0.192 4.128 4.320 0.000 0.000 0.217 268 A C 2.152 179.722 177.584 -0.023 0.000 1.186 268 A CA 1.447 53.487 52.037 0.005 0.000 0.624 268 A CB -0.572 18.558 19.000 0.216 0.000 0.822 268 A HN 0.230 nan 8.150 nan 0.000 0.444 269 I N -0.390 120.154 120.570 -0.043 0.000 2.226 269 I HA -0.289 3.881 4.170 0.000 0.000 0.245 269 I C 2.958 179.134 176.117 0.099 0.000 1.100 269 I CA 1.067 62.409 61.300 0.071 0.000 1.374 269 I CB -0.267 37.769 38.000 0.060 0.000 1.057 269 I HN 0.370 nan 8.210 nan 0.000 0.413 270 A N 0.148 122.967 122.820 -0.001 0.000 1.933 270 A HA -0.219 4.101 4.320 0.000 0.000 0.218 270 A C 2.062 179.809 177.584 0.271 0.000 1.175 270 A CA 1.565 53.652 52.037 0.083 0.000 0.628 270 A CB -0.801 18.194 19.000 -0.009 0.000 0.814 270 A HN 0.425 nan 8.150 nan 0.000 0.444 271 Y N -0.324 120.092 120.300 0.193 0.000 2.395 271 Y HA 0.163 4.713 4.550 0.000 0.000 0.293 271 Y C 2.808 178.788 175.900 0.134 0.000 1.123 271 Y CA -0.290 57.953 58.100 0.238 0.000 1.227 271 Y CB -1.312 37.289 38.460 0.234 0.000 1.012 271 Y HN 0.325 nan 8.280 nan 0.000 0.552 272 A N 1.193 124.072 122.820 0.097 0.000 1.915 272 A HA -0.220 4.100 4.320 0.000 0.000 0.220 272 A C -0.084 177.347 177.584 -0.254 0.000 1.198 272 A CA 2.129 54.054 52.037 -0.187 0.000 0.647 272 A CB -1.872 16.695 19.000 -0.722 0.000 0.825 272 A HN 0.302 nan 8.150 nan 0.000 0.456 273 P HA -0.061 nan 4.420 nan 0.000 0.230 273 P C 0.001 176.947 177.300 -0.590 0.000 1.158 273 P CA 0.896 63.692 63.100 -0.508 0.000 0.769 273 P CB -0.112 31.171 31.700 -0.695 0.000 0.807 274 Y N -1.519 118.785 120.300 0.007 0.000 2.584 274 Y HA 0.241 4.791 4.550 0.000 0.000 0.254 274 Y C 1.260 177.162 175.900 0.003 0.000 1.177 274 Y CA -0.774 57.317 58.100 -0.014 0.000 1.216 274 Y CB -0.390 38.053 38.460 -0.029 0.000 1.172 274 Y HN 0.093 nan 8.280 nan 0.000 0.529 275 C N -3.480 115.898 119.300 0.130 0.000 3.323 275 C HA 0.528 4.988 4.460 0.000 0.000 0.324 275 C C 0.571 175.663 174.990 0.170 0.000 1.428 275 C CA -0.686 58.429 59.018 0.162 0.000 1.368 275 C CB 1.832 29.697 27.740 0.210 0.000 1.731 275 C HN 0.203 nan 8.230 nan 0.000 0.455 276 D N 0.086 120.617 120.400 0.218 0.000 2.394 276 D HA 0.267 4.907 4.640 0.000 0.000 0.226 276 D C -0.084 176.360 176.300 0.240 0.000 0.990 276 D CA 1.082 55.245 54.000 0.270 0.000 0.902 276 D CB 0.342 41.346 40.800 0.340 0.000 1.038 276 D HN 0.475 nan 8.370 nan 0.000 0.499 277 L N 0.695 122.063 121.223 0.242 0.000 2.388 277 L HA 0.454 4.794 4.340 0.000 0.000 0.264 277 L C -0.539 176.521 176.870 0.318 0.000 0.998 277 L CA -0.558 54.434 54.840 0.253 0.000 0.817 277 L CB 2.978 45.191 42.059 0.256 0.000 1.338 277 L HN -0.245 nan 8.230 nan 0.000 0.414 278 I N 1.128 121.900 120.570 0.336 0.000 2.404 278 I HA 0.392 4.562 4.170 0.000 0.000 0.293 278 I C -1.445 175.000 176.117 0.547 0.000 0.992 278 I CA -0.406 61.145 61.300 0.419 0.000 1.149 278 I CB 1.818 40.035 38.000 0.361 0.000 1.315 278 I HN 0.585 nan 8.210 nan 0.000 0.446 279 W N 8.874 130.348 121.300 0.289 0.000 2.781 279 W HA 0.530 5.190 4.660 -0.000 0.000 0.333 279 W C -1.594 174.938 176.519 0.021 0.000 1.047 279 W CA -1.782 55.672 57.345 0.181 0.000 1.236 279 W CB 1.571 31.142 29.460 0.183 0.000 1.394 279 W HN 0.350 nan 8.180 nan 0.000 0.466 280 M N 5.827 125.454 119.600 0.045 0.000 2.066 280 M HA 0.236 4.716 4.480 0.000 0.000 0.340 280 M C -0.128 175.938 176.300 -0.389 0.000 1.053 280 M CA -0.544 54.508 55.300 -0.415 0.000 0.983 280 M CB 0.865 32.857 32.600 -1.014 0.000 1.520 280 M HN 0.552 nan 8.290 nan 0.000 0.428 281 E N 3.497 123.348 120.200 -0.581 0.000 2.366 281 E HA 0.144 4.494 4.350 0.000 0.000 0.266 281 E C -1.227 175.187 176.600 -0.309 0.000 1.015 281 E CA 0.566 56.698 56.400 -0.446 0.000 0.906 281 E CB 0.780 30.175 29.700 -0.507 0.000 0.979 281 E HN 0.631 nan 8.360 nan 0.000 0.443 282 T N 2.520 116.911 114.554 -0.273 0.000 2.916 282 T HA 0.355 4.705 4.350 0.000 0.000 0.298 282 T C 0.353 174.915 174.700 -0.230 0.000 1.031 282 T CA -0.037 61.897 62.100 -0.276 0.000 0.993 282 T CB 0.819 69.480 68.868 -0.344 0.000 1.045 282 T HN 0.455 nan 8.240 nan 0.000 0.454 283 S N 2.891 118.477 115.700 -0.190 0.000 2.540 283 S HA 0.290 4.760 4.470 0.000 0.000 0.218 283 S C 0.058 174.526 174.600 -0.220 0.000 0.977 283 S CA -0.383 57.727 58.200 -0.150 0.000 0.918 283 S CB -0.145 63.008 63.200 -0.079 0.000 0.806 283 S HN 0.607 nan 8.310 nan 0.000 0.496 284 K N 2.605 122.820 120.400 -0.309 0.000 2.540 284 K HA 0.505 4.825 4.320 0.000 0.000 0.218 284 K C -3.221 173.008 176.600 -0.618 0.000 1.017 284 K CA -1.859 54.136 56.287 -0.487 0.000 1.029 284 K CB 0.996 33.357 32.500 -0.231 0.000 1.348 284 K HN 0.076 nan 8.250 nan 0.000 0.508 285 P HA -0.036 nan 4.420 nan 0.000 0.263 285 P C -0.868 176.192 177.300 -0.399 0.000 1.195 285 P CA 0.265 62.996 63.100 -0.615 0.000 0.762 285 P CB 0.493 31.514 31.700 -1.131 0.000 0.799 286 D N 3.061 123.481 120.400 0.033 0.000 2.804 286 D HA 0.061 4.701 4.640 0.000 0.000 0.209 286 D C 0.689 176.998 176.300 0.015 0.000 1.314 286 D CA -0.374 53.651 54.000 0.041 0.000 0.894 286 D CB 1.380 42.156 40.800 -0.040 0.000 1.615 286 D HN 0.066 nan 8.370 nan 0.000 0.571 287 L N 2.626 123.819 121.223 -0.050 0.000 2.046 287 L HA -0.109 4.231 4.340 0.000 0.000 0.208 287 L C 2.702 179.504 176.870 -0.115 0.000 1.077 287 L CA 1.750 56.443 54.840 -0.246 0.000 0.747 287 L CB -0.262 41.625 42.059 -0.287 0.000 0.896 287 L HN 0.528 nan 8.230 nan 0.000 0.432 288 A N -0.796 121.996 122.820 -0.046 0.000 1.902 288 A HA -0.212 4.108 4.320 0.000 0.000 0.217 288 A C 2.261 179.855 177.584 0.016 0.000 1.181 288 A CA 1.334 53.363 52.037 -0.012 0.000 0.623 288 A CB -0.347 18.652 19.000 -0.002 0.000 0.818 288 A HN 0.414 nan 8.150 nan 0.000 0.443 289 Q N -0.693 119.118 119.800 0.019 0.000 2.123 289 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 289 Q C 2.446 178.514 176.000 0.114 0.000 0.966 289 Q CA 1.350 57.185 55.803 0.052 0.000 0.845 289 Q CB -0.552 28.199 28.738 0.021 0.000 0.907 289 Q HN 0.658 nan 8.270 nan 0.000 0.439 290 A N 1.508 124.377 122.820 0.083 0.000 1.902 290 A HA -0.223 4.097 4.320 0.000 0.000 0.217 290 A C 2.181 179.945 177.584 0.301 0.000 1.181 290 A CA 1.664 53.799 52.037 0.163 0.000 0.623 290 A CB -0.520 18.364 19.000 -0.193 0.000 0.818 290 A HN 0.265 nan 8.150 nan 0.000 0.443 291 R N -0.319 120.264 120.500 0.138 0.000 2.066 291 R HA -0.167 4.173 4.340 0.000 0.000 0.232 291 R C 2.446 178.811 176.300 0.109 0.000 1.131 291 R CA 1.677 57.845 56.100 0.114 0.000 0.955 291 R CB -0.321 30.001 30.300 0.037 0.000 0.851 291 R HN 0.550 nan 8.270 nan 0.000 0.432 292 R N -0.294 120.269 120.500 0.104 0.000 2.096 292 R HA -0.223 4.117 4.340 0.000 0.000 0.240 292 R C 2.085 178.453 176.300 0.113 0.000 1.139 292 R CA 2.176 58.331 56.100 0.091 0.000 0.952 292 R CB -0.763 29.588 30.300 0.086 0.000 0.854 292 R HN 0.330 nan 8.270 nan 0.000 0.436 293 F N 0.939 120.918 119.950 0.047 0.000 2.102 293 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 293 F C 2.180 177.963 175.800 -0.027 0.000 1.105 293 F CA 1.713 59.738 58.000 0.043 0.000 1.239 293 F CB -0.661 38.410 39.000 0.118 0.000 0.991 293 F HN 0.196 nan 8.300 nan 0.000 0.474 294 A N 0.119 122.951 122.820 0.021 0.000 1.877 294 A HA -0.206 4.114 4.320 0.000 0.000 0.216 294 A C 2.125 179.458 177.584 -0.418 0.000 1.186 294 A CA 1.894 53.732 52.037 -0.331 0.000 0.620 294 A CB -0.998 17.895 19.000 -0.178 0.000 0.822 294 A HN 0.551 nan 8.150 nan 0.000 0.443 295 E N -0.304 119.817 120.200 -0.132 0.000 2.085 295 E HA -0.131 4.219 4.350 0.000 0.000 0.194 295 E C 2.305 178.848 176.600 -0.095 0.000 0.994 295 E CA 0.975 57.346 56.400 -0.048 0.000 0.801 295 E CB -0.296 29.405 29.700 0.001 0.000 0.743 295 E HN 0.624 nan 8.360 nan 0.000 0.453 296 A N 0.853 123.582 122.820 -0.152 0.000 1.902 296 A HA -0.148 4.172 4.320 0.000 0.000 0.217 296 A C 2.502 179.957 177.584 -0.214 0.000 1.181 296 A CA 1.235 53.179 52.037 -0.154 0.000 0.623 296 A CB -0.634 18.280 19.000 -0.144 0.000 0.818 296 A HN 0.120 nan 8.150 nan 0.000 0.443 297 V N -0.228 119.442 119.914 -0.407 0.000 2.343 297 V HA -0.237 3.883 4.120 0.000 0.000 0.247 297 V C 2.396 178.406 176.094 -0.140 0.000 1.051 297 V CA 2.084 64.164 62.300 -0.366 0.000 1.036 297 V CB -1.138 30.310 31.823 -0.626 0.000 0.654 297 V HN 0.646 nan 8.190 nan 0.000 0.451 298 H N 0.102 119.102 119.070 -0.117 0.000 2.457 298 H HA -0.078 4.478 4.556 -0.000 0.000 0.294 298 H C 2.248 177.538 175.328 -0.064 0.000 1.064 298 H CA 1.294 57.301 56.048 -0.068 0.000 1.330 298 H CB -0.167 29.551 29.762 -0.074 0.000 1.395 298 H HN 0.418 nan 8.280 nan 0.000 0.541 299 K N 0.425 120.845 120.400 0.033 0.000 2.032 299 K HA -0.104 4.216 4.320 0.000 0.000 0.209 299 K C 2.194 178.756 176.600 -0.062 0.000 1.048 299 K CA 1.275 57.553 56.287 -0.016 0.000 0.927 299 K CB 0.085 32.565 32.500 -0.033 0.000 0.712 299 K HN 0.227 nan 8.250 nan 0.000 0.441 300 A N -0.327 122.431 122.820 -0.102 0.000 1.935 300 A HA -0.021 4.299 4.320 0.000 0.000 0.214 300 A C 0.326 177.605 177.584 -0.509 0.000 1.178 300 A CA 0.762 52.633 52.037 -0.277 0.000 0.640 300 A CB 0.054 18.902 19.000 -0.253 0.000 0.825 300 A HN 0.317 nan 8.150 nan 0.000 0.447 301 H N -0.561 118.523 119.070 0.023 0.000 2.488 301 H HA 0.267 4.823 4.556 0.000 0.000 0.237 301 H C -2.974 172.406 175.328 0.087 0.000 1.395 301 H CA -2.158 53.917 56.048 0.045 0.000 1.491 301 H CB 0.199 29.986 29.762 0.043 0.000 1.567 301 H HN 0.189 nan 8.280 nan 0.000 0.508 302 P HA -0.001 nan 4.420 nan 0.000 0.262 302 P C 1.203 178.475 177.300 -0.046 0.000 1.182 302 P CA 1.261 64.362 63.100 0.003 0.000 0.761 302 P CB 0.593 32.280 31.700 -0.022 0.000 0.795 303 G N 1.500 110.132 108.800 -0.279 0.000 2.184 303 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 303 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 303 G C 0.336 175.190 174.900 -0.077 0.000 0.975 303 G CA 0.206 45.156 45.100 -0.251 0.000 0.642 303 G HN 0.657 nan 8.290 nan 0.000 0.536 304 K N 0.994 121.466 120.400 0.120 0.000 2.484 304 K HA 0.408 4.728 4.320 0.000 0.000 0.280 304 K C 1.018 177.735 176.600 0.195 0.000 1.013 304 K CA -0.157 56.247 56.287 0.195 0.000 1.029 304 K CB 0.017 32.645 32.500 0.214 0.000 0.902 304 K HN 0.288 nan 8.250 nan 0.000 0.481 305 L N 5.933 127.208 121.223 0.086 0.000 2.380 305 L HA 0.245 4.585 4.340 0.000 0.000 0.273 305 L C -0.011 176.916 176.870 0.096 0.000 1.138 305 L CA -0.385 54.478 54.840 0.039 0.000 0.832 305 L CB 0.204 42.227 42.059 -0.060 0.000 1.124 305 L HN 0.528 nan 8.230 nan 0.000 0.454 306 L N 2.425 123.692 121.223 0.073 0.000 2.341 306 L HA 0.794 5.134 4.340 0.000 0.000 0.267 306 L C -0.135 176.923 176.870 0.313 0.000 1.009 306 L CA -0.611 54.314 54.840 0.141 0.000 0.819 306 L CB 1.953 43.891 42.059 -0.202 0.000 1.323 306 L HN 0.665 nan 8.230 nan 0.000 0.425 307 A N 1.331 124.412 122.820 0.435 0.000 2.356 307 A HA 0.768 5.088 4.320 0.000 0.000 0.323 307 A C -1.891 175.849 177.584 0.260 0.000 1.119 307 A CA -0.378 51.892 52.037 0.389 0.000 0.790 307 A CB 1.421 20.656 19.000 0.391 0.000 1.273 307 A HN 0.620 nan 8.150 nan 0.000 0.452 308 Y N 1.354 121.471 120.300 -0.306 0.000 2.396 308 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 308 Y C -0.641 174.531 175.900 -1.213 0.000 1.034 308 Y CA -0.802 56.949 58.100 -0.581 0.000 1.057 308 Y CB 1.753 39.905 38.460 -0.513 0.000 1.220 308 Y HN 0.760 nan 8.280 nan 0.000 0.440 309 N N 4.284 122.184 118.700 -1.333 0.000 2.422 309 N HA 0.302 5.042 4.740 0.000 0.000 0.266 309 N C -1.597 173.587 175.510 -0.545 0.000 1.007 309 N CA -0.235 52.084 53.050 -1.219 0.000 0.941 309 N CB 0.710 38.788 38.487 -0.682 0.000 1.115 309 N HN 0.592 nan 8.380 nan 0.000 0.492 310 C N 2.780 121.932 119.300 -0.245 0.000 2.256 310 C HA 0.343 4.803 4.460 0.000 0.000 0.333 310 C C 0.900 176.000 174.990 0.183 0.000 1.183 310 C CA -0.847 58.257 59.018 0.142 0.000 1.692 310 C CB -1.055 26.728 27.740 0.073 0.000 2.274 310 C HN 0.739 nan 8.230 nan 0.000 0.509 311 S N 4.412 120.236 115.700 0.207 0.000 2.525 311 S HA 0.123 4.593 4.470 0.000 0.000 0.285 311 S C -1.097 173.724 174.600 0.368 0.000 1.283 311 S CA -0.605 57.699 58.200 0.173 0.000 1.072 311 S CB 0.641 63.860 63.200 0.032 0.000 0.867 311 S HN 0.627 nan 8.310 nan 0.000 0.492 312 P HA 0.039 nan 4.420 nan 0.000 0.231 312 P C 1.088 178.486 177.300 0.164 0.000 1.168 312 P CA 0.426 63.656 63.100 0.217 0.000 0.779 312 P CB -0.008 31.840 31.700 0.246 0.000 0.844 313 S N -1.591 114.215 115.700 0.177 0.000 2.458 313 S HA 0.025 4.495 4.470 0.000 0.000 0.223 313 S C 0.630 175.277 174.600 0.078 0.000 1.019 313 S CA -0.326 57.944 58.200 0.117 0.000 0.937 313 S CB -1.293 61.971 63.200 0.106 0.000 0.788 313 S HN -0.013 nan 8.310 nan 0.000 0.511 314 F N 4.078 123.965 119.950 -0.106 0.000 2.607 314 F HA 0.198 4.725 4.527 -0.000 0.000 0.374 314 F C 0.559 176.177 175.800 -0.303 0.000 1.104 314 F CA -0.815 57.002 58.000 -0.306 0.000 1.296 314 F CB -0.023 38.613 39.000 -0.607 0.000 1.085 314 F HN 0.161 nan 8.300 nan 0.000 0.584 315 N N 5.779 123.924 118.700 -0.925 0.000 2.508 315 N HA 0.032 4.772 4.740 0.000 0.000 0.253 315 N C 0.345 175.331 175.510 -0.873 0.000 1.145 315 N CA -0.465 52.184 53.050 -0.667 0.000 0.973 315 N CB 0.262 38.478 38.487 -0.452 0.000 1.305 315 N HN 0.718 nan 8.380 nan 0.000 0.506 316 W N 2.349 123.364 121.300 -0.475 0.000 2.333 316 W HA -0.137 4.522 4.660 -0.000 0.000 0.316 316 W C 2.341 178.731 176.519 -0.215 0.000 1.215 316 W CA 0.658 57.846 57.345 -0.262 0.000 1.278 316 W CB -0.056 29.330 29.460 -0.124 0.000 1.154 316 W HN 0.434 nan 8.180 nan 0.000 0.486 317 K N 0.854 121.272 120.400 0.031 0.000 2.148 317 K HA -0.173 4.147 4.320 0.000 0.000 0.204 317 K C 1.967 178.528 176.600 -0.065 0.000 1.050 317 K CA 1.139 57.422 56.287 -0.007 0.000 0.942 317 K CB -0.351 32.137 32.500 -0.020 0.000 0.724 317 K HN 0.138 nan 8.250 nan 0.000 0.446 318 K N 0.365 120.681 120.400 -0.141 0.000 2.103 318 K HA -0.073 4.247 4.320 0.000 0.000 0.204 318 K C 1.379 177.888 176.600 -0.151 0.000 1.052 318 K CA 0.999 57.196 56.287 -0.151 0.000 0.945 318 K CB 0.150 32.532 32.500 -0.197 0.000 0.722 318 K HN 0.114 nan 8.250 nan 0.000 0.443 319 N N -0.122 118.446 118.700 -0.220 0.000 2.415 319 N HA 0.097 4.837 4.740 0.000 0.000 0.174 319 N C 0.061 175.563 175.510 -0.014 0.000 1.048 319 N CA 0.314 53.276 53.050 -0.147 0.000 0.895 319 N CB 0.704 39.032 38.487 -0.266 0.000 1.036 319 N HN 0.077 nan 8.380 nan 0.000 0.449 320 L N 1.528 122.759 121.223 0.013 0.000 2.381 320 L HA 0.316 4.656 4.340 0.000 0.000 0.268 320 L C -0.616 176.295 176.870 0.068 0.000 0.997 320 L CA -1.206 53.686 54.840 0.086 0.000 0.818 320 L CB 1.966 44.130 42.059 0.176 0.000 1.310 320 L HN -0.020 nan 8.230 nan 0.000 0.416 321 D N -0.620 119.820 120.400 0.066 0.000 2.377 321 D HA 0.052 4.692 4.640 0.000 0.000 0.245 321 D C 0.307 176.642 176.300 0.059 0.000 1.196 321 D CA -0.411 53.617 54.000 0.047 0.000 0.962 321 D CB 0.843 41.664 40.800 0.035 0.000 1.127 321 D HN 0.389 nan 8.370 nan 0.000 0.471 322 D N 0.032 120.455 120.400 0.039 0.000 2.123 322 D HA -0.136 4.504 4.640 0.000 0.000 0.196 322 D C 1.948 178.273 176.300 0.042 0.000 0.992 322 D CA 2.291 56.312 54.000 0.034 0.000 0.833 322 D CB -0.532 40.278 40.800 0.016 0.000 0.954 322 D HN 0.561 nan 8.370 nan 0.000 0.455 323 A N -0.052 122.792 122.820 0.041 0.000 1.930 323 A HA -0.138 4.182 4.320 0.000 0.000 0.217 323 A C 2.314 179.936 177.584 0.064 0.000 1.175 323 A CA 1.963 54.024 52.037 0.041 0.000 0.627 323 A CB -0.784 18.234 19.000 0.030 0.000 0.815 323 A HN 0.233 nan 8.150 nan 0.000 0.443 324 T N 0.558 115.166 114.554 0.091 0.000 2.737 324 T HA -0.083 4.267 4.350 0.000 0.000 0.265 324 T C 1.811 176.645 174.700 0.224 0.000 1.038 324 T CA 1.453 63.642 62.100 0.149 0.000 1.144 324 T CB -0.449 68.520 68.868 0.169 0.000 0.866 324 T HN 0.431 nan 8.240 nan 0.000 0.434 325 I N 1.678 122.360 120.570 0.186 0.000 2.151 325 I HA -0.247 3.923 4.170 0.000 0.000 0.243 325 I C 2.973 179.138 176.117 0.080 0.000 1.080 325 I CA 1.391 62.781 61.300 0.151 0.000 1.339 325 I CB -0.574 37.480 38.000 0.090 0.000 1.039 325 I HN 0.213 nan 8.210 nan 0.000 0.409 326 A N 1.468 124.321 122.820 0.056 0.000 1.930 326 A HA -0.213 4.107 4.320 0.000 0.000 0.217 326 A C 2.287 179.892 177.584 0.035 0.000 1.175 326 A CA 1.897 53.949 52.037 0.026 0.000 0.627 326 A CB -0.469 18.542 19.000 0.019 0.000 0.815 326 A HN 0.593 nan 8.150 nan 0.000 0.443 327 K N -2.147 118.284 120.400 0.052 0.000 2.393 327 K HA 0.140 4.460 4.320 0.000 0.000 0.193 327 K C 1.525 178.112 176.600 -0.022 0.000 1.026 327 K CA 0.228 56.522 56.287 0.012 0.000 1.064 327 K CB -0.329 32.170 32.500 -0.003 0.000 0.833 327 K HN 0.224 nan 8.250 nan 0.000 0.521 328 F N 2.997 122.882 119.950 -0.107 0.000 2.065 328 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 328 F C 2.381 178.002 175.800 -0.299 0.000 1.112 328 F CA 2.012 59.925 58.000 -0.146 0.000 1.212 328 F CB -0.003 38.972 39.000 -0.042 0.000 0.975 328 F HN 0.103 nan 8.300 nan 0.000 0.476 329 Q N -0.467 119.226 119.800 -0.178 0.000 2.083 329 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 329 Q C 2.351 177.787 176.000 -0.939 0.000 0.969 329 Q CA 1.239 56.705 55.803 -0.561 0.000 0.838 329 Q CB -0.264 28.174 28.738 -0.500 0.000 0.900 329 Q HN 0.452 nan 8.270 nan 0.000 0.436 330 R N 0.773 120.929 120.500 -0.574 0.000 2.096 330 R HA -0.196 4.144 4.340 0.000 0.000 0.240 330 R C 2.176 178.301 176.300 -0.293 0.000 1.139 330 R CA 1.580 57.483 56.100 -0.327 0.000 0.952 330 R CB -0.200 30.080 30.300 -0.033 0.000 0.854 330 R HN 0.344 nan 8.270 nan 0.000 0.436 331 E N 0.776 120.798 120.200 -0.297 0.000 2.072 331 E HA -0.132 4.218 4.350 0.000 0.000 0.191 331 E C 2.106 178.527 176.600 -0.299 0.000 0.985 331 E CA 0.650 56.894 56.400 -0.258 0.000 0.801 331 E CB 0.048 29.591 29.700 -0.261 0.000 0.750 331 E HN 0.242 nan 8.360 nan 0.000 0.452 332 L N 0.114 121.050 121.223 -0.479 0.000 2.042 332 L HA -0.168 4.172 4.340 0.000 0.000 0.210 332 L C 2.612 179.409 176.870 -0.122 0.000 1.076 332 L CA 1.319 55.916 54.840 -0.404 0.000 0.749 332 L CB -0.810 40.784 42.059 -0.776 0.000 0.893 332 L HN 0.320 nan 8.230 nan 0.000 0.432 333 G N -0.385 108.242 108.800 -0.288 0.000 2.469 333 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 333 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 333 G C 1.710 176.623 174.900 0.022 0.000 1.150 333 G CA 0.876 45.925 45.100 -0.085 0.000 0.763 333 G HN 0.501 nan 8.290 nan 0.000 0.561 334 A N 0.285 123.094 122.820 -0.019 0.000 2.015 334 A HA 0.191 4.511 4.320 0.000 0.000 0.219 334 A C 2.349 179.937 177.584 0.007 0.000 1.163 334 A CA 1.330 53.367 52.037 -0.000 0.000 0.646 334 A CB -0.272 18.717 19.000 -0.018 0.000 0.806 334 A HN 0.404 nan 8.150 nan 0.000 0.448 335 M N -1.513 118.103 119.600 0.027 0.000 2.557 335 M HA 0.107 4.587 4.480 0.000 0.000 0.259 335 M C 1.426 177.733 176.300 0.012 0.000 1.086 335 M CA 1.042 56.372 55.300 0.051 0.000 1.096 335 M CB 0.155 32.841 32.600 0.143 0.000 1.424 335 M HN 0.625 nan 8.290 nan 0.000 0.488 336 G N -0.691 108.106 108.800 -0.005 0.000 2.192 336 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 336 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 336 G C -0.358 174.481 174.900 -0.101 0.000 0.999 336 G CA -0.723 44.359 45.100 -0.030 0.000 0.659 336 G HN 0.435 nan 8.290 nan 0.000 0.503 337 Y N 1.770 122.101 120.300 0.052 0.000 2.530 337 Y HA 0.407 4.957 4.550 -0.000 0.000 0.340 337 Y C 1.640 177.579 175.900 0.064 0.000 1.247 337 Y CA -0.192 57.940 58.100 0.052 0.000 1.727 337 Y CB 0.659 39.093 38.460 -0.043 0.000 1.613 337 Y HN -0.062 nan 8.280 nan 0.000 0.464 338 K N 1.349 121.875 120.400 0.211 0.000 2.400 338 K HA 0.054 4.374 4.320 0.000 0.000 0.194 338 K C -0.433 176.358 176.600 0.319 0.000 1.033 338 K CA 0.242 56.654 56.287 0.207 0.000 1.021 338 K CB 0.221 32.760 32.500 0.064 0.000 0.808 338 K HN 0.405 nan 8.250 nan 0.000 0.505 339 F N 1.951 122.004 119.950 0.171 0.000 2.445 339 F HA 0.292 4.819 4.527 0.000 0.000 0.348 339 F C -0.815 175.115 175.800 0.218 0.000 1.125 339 F CA -0.721 57.397 58.000 0.197 0.000 0.983 339 F CB 1.048 40.155 39.000 0.178 0.000 1.198 339 F HN -0.186 nan 8.300 nan 0.000 0.436 340 Q N 6.044 125.658 119.800 -0.311 0.000 2.377 340 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 340 Q C -1.556 174.182 176.000 -0.437 0.000 1.077 340 Q CA -0.963 54.632 55.803 -0.346 0.000 0.820 340 Q CB 3.167 31.796 28.738 -0.182 0.000 1.347 340 Q HN 0.616 nan 8.270 nan 0.000 0.444 341 F N -1.644 118.007 119.950 -0.497 0.000 2.693 341 F HA 0.625 5.152 4.527 0.000 0.000 0.309 341 F C -1.499 174.102 175.800 -0.332 0.000 1.129 341 F CA -1.255 56.454 58.000 -0.485 0.000 0.948 341 F CB 0.943 39.510 39.000 -0.721 0.000 1.315 341 F HN 0.312 nan 8.300 nan 0.000 0.447 342 I N 2.319 122.865 120.570 -0.040 0.000 2.359 342 I HA 0.205 4.375 4.170 0.000 0.000 0.284 342 I C 1.060 177.248 176.117 0.119 0.000 1.018 342 I CA -0.466 60.832 61.300 -0.004 0.000 1.173 342 I CB 1.873 39.874 38.000 0.001 0.000 1.326 342 I HN 0.957 nan 8.210 nan 0.000 0.462 343 T N 3.632 118.268 114.554 0.137 0.000 2.653 343 T HA -0.179 4.171 4.350 0.000 0.000 0.268 343 T C 1.102 175.996 174.700 0.324 0.000 1.035 343 T CA 1.370 63.626 62.100 0.260 0.000 1.154 343 T CB -0.192 68.860 68.868 0.306 0.000 0.862 343 T HN 0.509 nan 8.240 nan 0.000 0.441 344 L N 0.669 122.056 121.223 0.274 0.000 3.017 344 L HA 0.564 4.904 4.340 0.000 0.000 0.255 344 L C 2.429 179.520 176.870 0.369 0.000 1.247 344 L CA -0.097 54.913 54.840 0.283 0.000 1.038 344 L CB -0.221 41.942 42.059 0.174 0.000 1.380 344 L HN 0.307 nan 8.230 nan 0.000 0.548 345 A N 0.822 123.821 122.820 0.298 0.000 1.859 345 A HA -0.177 4.143 4.320 0.000 0.000 0.217 345 A C 2.355 180.087 177.584 0.246 0.000 1.198 345 A CA 2.142 54.329 52.037 0.250 0.000 0.629 345 A CB -1.068 18.028 19.000 0.160 0.000 0.830 345 A HN 0.469 nan 8.150 nan 0.000 0.446 346 G N -1.401 107.533 108.800 0.223 0.000 2.469 346 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 346 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 346 G C 1.484 176.500 174.900 0.195 0.000 1.150 346 G CA 1.286 46.499 45.100 0.189 0.000 0.763 346 G HN 0.529 nan 8.290 nan 0.000 0.561 347 F N 1.031 121.023 119.950 0.070 0.000 2.069 347 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 347 F C 2.748 178.541 175.800 -0.011 0.000 1.113 347 F CA 2.089 60.086 58.000 -0.006 0.000 1.214 347 F CB -0.274 38.675 39.000 -0.085 0.000 0.978 347 F HN 0.185 nan 8.300 nan 0.000 0.474 348 H N -0.502 118.677 119.070 0.181 0.000 2.353 348 H HA -0.141 4.415 4.556 0.000 0.000 0.300 348 H C 2.303 177.654 175.328 0.038 0.000 1.090 348 H CA 1.611 57.699 56.048 0.066 0.000 1.327 348 H CB -0.506 29.338 29.762 0.137 0.000 1.383 348 H HN 0.321 nan 8.280 nan 0.000 0.508 349 Q N 1.276 121.187 119.800 0.186 0.000 2.050 349 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 349 Q C 2.640 178.704 176.000 0.107 0.000 0.980 349 Q CA 1.080 56.974 55.803 0.150 0.000 0.840 349 Q CB -0.729 28.082 28.738 0.123 0.000 0.898 349 Q HN 0.463 nan 8.270 nan 0.000 0.424 350 L N 0.818 122.064 121.223 0.038 0.000 1.989 350 L HA -0.219 4.121 4.340 0.000 0.000 0.211 350 L C 2.062 178.901 176.870 -0.052 0.000 1.071 350 L CA 1.624 56.457 54.840 -0.011 0.000 0.749 350 L CB -0.416 41.625 42.059 -0.030 0.000 0.890 350 L HN 0.231 nan 8.230 nan 0.000 0.431 351 N N -1.125 117.481 118.700 -0.156 0.000 2.142 351 N HA -0.253 4.487 4.740 0.000 0.000 0.186 351 N C 1.840 177.359 175.510 0.014 0.000 1.023 351 N CA 1.770 54.722 53.050 -0.163 0.000 0.852 351 N CB -0.358 37.869 38.487 -0.433 0.000 0.998 351 N HN 0.448 nan 8.380 nan 0.000 0.424 352 Y N 1.682 121.962 120.300 -0.032 0.000 2.163 352 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 352 Y C 2.413 178.362 175.900 0.082 0.000 1.136 352 Y CA 1.782 59.909 58.100 0.045 0.000 1.147 352 Y CB -0.765 37.719 38.460 0.040 0.000 0.987 352 Y HN -0.031 nan 8.280 nan 0.000 0.509 353 G N 0.299 109.086 108.800 -0.021 0.000 2.446 353 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 353 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 353 G C 1.584 176.403 174.900 -0.135 0.000 1.168 353 G CA 1.312 46.348 45.100 -0.106 0.000 0.771 353 G HN 0.441 nan 8.290 nan 0.000 0.551 354 M N -0.330 119.230 119.600 -0.066 0.000 2.200 354 M HA 0.222 4.702 4.480 0.000 0.000 0.265 354 M C 2.041 178.308 176.300 -0.055 0.000 1.066 354 M CA 0.671 55.938 55.300 -0.056 0.000 1.127 354 M CB -0.687 31.895 32.600 -0.029 0.000 1.379 354 M HN 0.209 nan 8.290 nan 0.000 0.420 355 F N 0.981 120.833 119.950 -0.163 0.000 2.069 355 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 355 F C 2.090 177.784 175.800 -0.176 0.000 1.113 355 F CA 1.959 59.873 58.000 -0.143 0.000 1.214 355 F CB -0.348 38.579 39.000 -0.122 0.000 0.978 355 F HN 0.159 nan 8.300 nan 0.000 0.474 356 E N 0.332 120.400 120.200 -0.220 0.000 2.077 356 E HA -0.223 4.127 4.350 0.000 0.000 0.193 356 E C 2.219 178.681 176.600 -0.229 0.000 0.989 356 E CA 1.282 57.515 56.400 -0.278 0.000 0.800 356 E CB -0.966 28.507 29.700 -0.379 0.000 0.746 356 E HN 0.421 nan 8.360 nan 0.000 0.452 357 L N 1.073 122.183 121.223 -0.188 0.000 1.989 357 L HA -0.122 4.218 4.340 0.000 0.000 0.211 357 L C 2.239 179.050 176.870 -0.098 0.000 1.071 357 L CA 2.318 57.086 54.840 -0.120 0.000 0.749 357 L CB -0.883 41.114 42.059 -0.103 0.000 0.890 357 L HN 0.052 nan 8.230 nan 0.000 0.431 358 A N -0.792 121.941 122.820 -0.145 0.000 1.972 358 A HA -0.165 4.155 4.320 0.000 0.000 0.219 358 A C 2.386 179.891 177.584 -0.131 0.000 1.169 358 A CA 1.327 53.305 52.037 -0.097 0.000 0.635 358 A CB -0.512 18.410 19.000 -0.130 0.000 0.810 358 A HN 0.455 nan 8.150 nan 0.000 0.446 359 R N -0.841 119.471 120.500 -0.313 0.000 2.066 359 R HA -0.112 4.228 4.340 0.000 0.000 0.232 359 R C 2.440 178.660 176.300 -0.134 0.000 1.131 359 R CA 1.421 57.337 56.100 -0.308 0.000 0.955 359 R CB -0.996 29.033 30.300 -0.452 0.000 0.851 359 R HN 0.531 nan 8.270 nan 0.000 0.432 360 G N -0.254 108.495 108.800 -0.086 0.000 2.402 360 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 360 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 360 G C 1.366 176.289 174.900 0.037 0.000 1.162 360 G CA 0.437 45.524 45.100 -0.022 0.000 0.777 360 G HN 0.323 nan 8.290 nan 0.000 0.539 361 Y N 1.469 121.723 120.300 -0.076 0.000 2.181 361 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 361 Y C 2.749 178.614 175.900 -0.057 0.000 1.146 361 Y CA 2.079 60.149 58.100 -0.050 0.000 1.164 361 Y CB -0.230 38.202 38.460 -0.047 0.000 0.982 361 Y HN 0.191 nan 8.280 nan 0.000 0.515 362 K N -0.154 120.213 120.400 -0.054 0.000 2.044 362 K HA -0.216 4.104 4.320 0.000 0.000 0.210 362 K C 1.392 177.908 176.600 -0.139 0.000 1.049 362 K CA 2.209 58.417 56.287 -0.133 0.000 0.927 362 K CB -0.239 32.208 32.500 -0.088 0.000 0.713 362 K HN 0.361 nan 8.250 nan 0.000 0.443 363 D N -0.678 119.666 120.400 -0.094 0.000 2.271 363 D HA -0.006 4.634 4.640 0.000 0.000 0.206 363 D C 1.250 177.508 176.300 -0.069 0.000 0.967 363 D CA 0.805 54.761 54.000 -0.074 0.000 0.867 363 D CB 0.306 41.075 40.800 -0.052 0.000 0.960 363 D HN 0.258 nan 8.370 nan 0.000 0.509 364 R N -0.234 120.228 120.500 -0.064 0.000 2.531 364 R HA 0.147 4.487 4.340 0.000 0.000 0.316 364 R C 0.351 176.625 176.300 -0.043 0.000 0.955 364 R CA -0.205 55.871 56.100 -0.041 0.000 1.120 364 R CB 0.963 31.256 30.300 -0.011 0.000 1.361 364 R HN -0.152 nan 8.270 nan 0.000 0.534 365 Q N -0.257 119.471 119.800 -0.120 0.000 2.146 365 Q HA -0.317 4.023 4.340 0.000 0.000 0.412 365 Q C 1.226 177.293 176.000 0.111 0.000 0.668 365 Q CA 2.201 57.889 55.803 -0.192 0.000 0.931 365 Q CB -1.072 27.529 28.738 -0.229 0.000 2.824 365 Q HN 0.069 nan 8.270 nan 0.000 0.873 366 M N -0.350 119.315 119.600 0.108 0.000 2.279 366 M HA -0.016 4.464 4.480 0.000 0.000 0.264 366 M C 2.082 178.476 176.300 0.157 0.000 1.062 366 M CA 1.979 57.390 55.300 0.185 0.000 1.099 366 M CB -1.526 31.152 32.600 0.131 0.000 1.394 366 M HN 0.596 nan 8.290 nan 0.000 0.426 367 A N 0.611 123.485 122.820 0.091 0.000 1.917 367 A HA -0.101 4.219 4.320 0.000 0.000 0.219 367 A C 2.492 180.109 177.584 0.056 0.000 1.182 367 A CA 2.357 54.429 52.037 0.058 0.000 0.633 367 A CB -0.938 18.080 19.000 0.030 0.000 0.819 367 A HN 0.476 nan 8.150 nan 0.000 0.448 368 A N -1.533 121.339 122.820 0.085 0.000 1.883 368 A HA -0.165 4.155 4.320 0.000 0.000 0.217 368 A C 2.194 179.815 177.584 0.062 0.000 1.186 368 A CA 1.817 53.899 52.037 0.074 0.000 0.624 368 A CB -0.903 18.170 19.000 0.122 0.000 0.822 368 A HN 0.769 nan 8.150 nan 0.000 0.444 369 Y N 0.496 120.813 120.300 0.029 0.000 2.200 369 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 369 Y C 2.901 178.771 175.900 -0.049 0.000 1.137 369 Y CA 1.523 59.602 58.100 -0.034 0.000 1.163 369 Y CB -0.498 37.939 38.460 -0.039 0.000 0.988 369 Y HN 0.306 nan 8.280 nan 0.000 0.518 370 S N -0.085 115.587 115.700 -0.046 0.000 2.383 370 S HA -0.246 4.224 4.470 0.000 0.000 0.229 370 S C 1.831 176.320 174.600 -0.184 0.000 1.030 370 S CA 1.833 59.969 58.200 -0.107 0.000 1.002 370 S CB -0.318 62.891 63.200 0.016 0.000 0.829 370 S HN 0.691 nan 8.310 nan 0.000 0.467 371 E N 0.292 120.407 120.200 -0.140 0.000 2.077 371 E HA -0.151 4.199 4.350 0.000 0.000 0.193 371 E C 2.052 178.521 176.600 -0.218 0.000 0.989 371 E CA 1.292 57.611 56.400 -0.135 0.000 0.800 371 E CB -0.280 29.371 29.700 -0.083 0.000 0.746 371 E HN 0.376 nan 8.360 nan 0.000 0.452 372 L N 1.413 122.452 121.223 -0.308 0.000 2.017 372 L HA -0.247 4.093 4.340 0.000 0.000 0.208 372 L C 2.375 178.952 176.870 -0.489 0.000 1.073 372 L CA 1.934 56.549 54.840 -0.375 0.000 0.745 372 L CB -0.611 41.195 42.059 -0.422 0.000 0.894 372 L HN 0.096 nan 8.230 nan 0.000 0.432 373 Q N -1.378 118.006 119.800 -0.694 0.000 2.096 373 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 373 Q C 2.157 177.687 176.000 -0.784 0.000 0.982 373 Q CA 1.821 57.152 55.803 -0.786 0.000 0.850 373 Q CB -0.046 28.248 28.738 -0.741 0.000 0.901 373 Q HN 0.578 nan 8.270 nan 0.000 0.422 374 Q N -0.591 118.964 119.800 -0.409 0.000 2.167 374 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 374 Q C 1.894 177.826 176.000 -0.113 0.000 0.970 374 Q CA 1.316 57.035 55.803 -0.139 0.000 0.855 374 Q CB -0.253 28.469 28.738 -0.027 0.000 0.911 374 Q HN 0.463 nan 8.270 nan 0.000 0.438 375 A N 1.046 123.751 122.820 -0.192 0.000 1.898 375 A HA -0.175 4.145 4.320 0.000 0.000 0.216 375 A C 1.998 179.455 177.584 -0.211 0.000 1.181 375 A CA 1.266 53.205 52.037 -0.164 0.000 0.620 375 A CB -0.380 18.515 19.000 -0.176 0.000 0.819 375 A HN 0.356 nan 8.150 nan 0.000 0.442 376 E N -0.912 119.096 120.200 -0.319 0.000 2.058 376 E HA -0.195 4.155 4.350 0.000 0.000 0.194 376 E C 1.709 178.290 176.600 -0.032 0.000 0.997 376 E CA 1.367 57.568 56.400 -0.331 0.000 0.801 376 E CB -0.313 29.215 29.700 -0.286 0.000 0.746 376 E HN 0.629 nan 8.360 nan 0.000 0.450 377 F N 0.701 120.642 119.950 -0.015 0.000 2.134 377 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 377 F C 2.450 178.256 175.800 0.010 0.000 1.097 377 F CA 0.964 58.977 58.000 0.021 0.000 1.264 377 F CB -1.184 37.819 39.000 0.006 0.000 1.001 377 F HN -0.002 nan 8.300 nan 0.000 0.479 378 A N -0.256 122.664 122.820 0.166 0.000 2.019 378 A HA 0.024 4.344 4.320 0.000 0.000 0.219 378 A C 2.341 179.956 177.584 0.052 0.000 1.164 378 A CA 1.576 53.661 52.037 0.080 0.000 0.644 378 A CB -1.089 17.929 19.000 0.030 0.000 0.805 378 A HN 0.277 nan 8.150 nan 0.000 0.449 379 A N -0.520 122.314 122.820 0.023 0.000 2.169 379 A HA 0.047 4.367 4.320 0.000 0.000 0.212 379 A C 1.704 179.371 177.584 0.138 0.000 1.153 379 A CA 0.952 52.996 52.037 0.013 0.000 0.756 379 A CB -0.329 18.570 19.000 -0.169 0.000 0.813 379 A HN 0.616 nan 8.150 nan 0.000 0.471 380 E N 0.141 120.459 120.200 0.196 0.000 2.160 380 E HA -0.163 4.187 4.350 0.000 0.000 0.195 380 E C 2.222 178.898 176.600 0.128 0.000 0.991 380 E CA 0.904 57.430 56.400 0.211 0.000 0.810 380 E CB -0.237 29.586 29.700 0.206 0.000 0.742 380 E HN 0.653 nan 8.360 nan 0.000 0.466 381 A N 1.750 124.626 122.820 0.093 0.000 1.933 381 A HA -0.215 4.105 4.320 0.000 0.000 0.218 381 A C 1.653 179.272 177.584 0.058 0.000 1.175 381 A CA 1.610 53.684 52.037 0.061 0.000 0.628 381 A CB -0.253 18.773 19.000 0.044 0.000 0.814 381 A HN 0.111 nan 8.150 nan 0.000 0.444 382 D N -1.495 118.945 120.400 0.067 0.000 2.312 382 D HA 0.142 4.782 4.640 0.000 0.000 0.211 382 D C 1.383 177.727 176.300 0.074 0.000 0.964 382 D CA 1.379 55.414 54.000 0.058 0.000 0.877 382 D CB 0.085 40.915 40.800 0.050 0.000 0.924 382 D HN 0.664 nan 8.370 nan 0.000 0.515 383 G N 0.004 108.866 108.800 0.104 0.000 2.227 383 G HA2 -0.236 3.724 3.960 0.000 0.000 0.168 383 G HA3 -0.236 3.724 3.960 0.000 0.000 0.168 383 G C -0.089 174.900 174.900 0.149 0.000 1.006 383 G CA -0.442 44.718 45.100 0.101 0.000 0.684 383 G HN 0.293 nan 8.290 nan 0.000 0.489 384 Y N 2.520 122.850 120.300 0.049 0.000 2.526 384 Y HA 0.411 4.961 4.550 0.000 0.000 0.330 384 Y C 1.702 177.643 175.900 0.069 0.000 1.156 384 Y CA 1.544 59.679 58.100 0.058 0.000 1.419 384 Y CB 1.346 39.835 38.460 0.048 0.000 1.250 384 Y HN 0.272 nan 8.280 nan 0.000 0.540 385 T N 0.727 115.056 114.554 -0.375 0.000 2.986 385 T HA 0.244 4.594 4.350 0.000 0.000 0.264 385 T C 1.635 176.146 174.700 -0.315 0.000 0.964 385 T CA 0.282 62.251 62.100 -0.219 0.000 0.895 385 T CB -0.159 68.656 68.868 -0.089 0.000 1.163 385 T HN 0.588 nan 8.240 nan 0.000 0.517 386 A N 2.435 124.847 122.820 -0.680 0.000 1.978 386 A HA -0.047 4.273 4.320 0.000 0.000 0.220 386 A C 2.513 180.015 177.584 -0.137 0.000 1.170 386 A CA 2.285 54.072 52.037 -0.416 0.000 0.636 386 A CB -1.301 17.404 19.000 -0.492 0.000 0.810 386 A HN 0.719 nan 8.150 nan 0.000 0.448 387 T N -2.609 111.923 114.554 -0.037 0.000 3.009 387 T HA 0.133 4.483 4.350 0.000 0.000 0.258 387 T C 1.095 175.878 174.700 0.140 0.000 1.063 387 T CA 0.820 63.014 62.100 0.157 0.000 1.139 387 T CB 0.003 69.073 68.868 0.337 0.000 0.890 387 T HN 0.425 nan 8.240 nan 0.000 0.471 397 Y N 1.412 121.611 120.300 -0.169 0.000 2.133 397 Y HA 0.227 4.777 4.550 -0.000 0.000 0.287 397 Y C 2.243 177.993 175.900 -0.251 0.000 1.134 397 Y CA 1.751 59.677 58.100 -0.290 0.000 1.133 397 Y CB -0.269 37.880 38.460 -0.519 0.000 0.987 397 Y HN 0.176 nan 8.280 nan 0.000 0.502 398 F N 0.167 120.142 119.950 0.043 0.000 2.771 398 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 398 F C 1.910 177.673 175.800 -0.062 0.000 1.177 398 F CA 0.606 58.587 58.000 -0.032 0.000 1.450 398 F CB -0.046 38.976 39.000 0.037 0.000 1.114 398 F HN 0.162 nan 8.300 nan 0.000 0.587 399 D N 0.318 120.759 120.400 0.068 0.000 2.149 399 D HA -0.044 4.596 4.640 0.000 0.000 0.206 399 D C 2.405 178.681 176.300 -0.040 0.000 0.967 399 D CA 1.158 55.171 54.000 0.022 0.000 0.848 399 D CB -0.232 40.581 40.800 0.021 0.000 0.998 399 D HN 0.236 nan 8.370 nan 0.000 0.474 400 A N 1.126 123.883 122.820 -0.105 0.000 1.933 400 A HA -0.117 4.203 4.320 0.000 0.000 0.218 400 A C 2.519 179.994 177.584 -0.183 0.000 1.175 400 A CA 1.030 52.981 52.037 -0.144 0.000 0.628 400 A CB -0.704 18.190 19.000 -0.177 0.000 0.814 400 A HN 0.105 nan 8.150 nan 0.000 0.444 401 V N -0.552 119.204 119.914 -0.264 0.000 2.295 401 V HA -0.225 3.895 4.120 0.000 0.000 0.246 401 V C 2.797 178.847 176.094 -0.073 0.000 1.049 401 V CA 2.309 64.487 62.300 -0.204 0.000 1.024 401 V CB -0.901 30.814 31.823 -0.181 0.000 0.648 401 V HN 0.661 nan 8.190 nan 0.000 0.447 402 S N -0.495 115.188 115.700 -0.028 0.000 2.374 402 S HA -0.202 4.268 4.470 0.000 0.000 0.227 402 S C 1.959 176.548 174.600 -0.018 0.000 1.037 402 S CA 1.897 60.093 58.200 -0.006 0.000 1.024 402 S CB -0.365 62.843 63.200 0.013 0.000 0.861 402 S HN 0.483 nan 8.310 nan 0.000 0.456 403 L N 0.733 121.939 121.223 -0.029 0.000 2.093 403 L HA -0.037 4.303 4.340 0.000 0.000 0.208 403 L C 2.844 179.697 176.870 -0.028 0.000 1.085 403 L CA 1.093 55.918 54.840 -0.025 0.000 0.755 403 L CB -0.589 41.454 42.059 -0.027 0.000 0.904 403 L HN 0.429 nan 8.230 nan 0.000 0.435 404 A N 0.282 123.077 122.820 -0.041 0.000 1.902 404 A HA -0.198 4.122 4.320 0.000 0.000 0.217 404 A C 2.171 179.741 177.584 -0.024 0.000 1.181 404 A CA 1.541 53.556 52.037 -0.036 0.000 0.623 404 A CB -0.664 18.304 19.000 -0.052 0.000 0.818 404 A HN 0.349 nan 8.150 nan 0.000 0.443 405 I N 0.263 120.820 120.570 -0.022 0.000 2.163 405 I HA -0.171 3.999 4.170 0.000 0.000 0.243 405 I C 1.887 177.998 176.117 -0.009 0.000 1.085 405 I CA 1.395 62.688 61.300 -0.012 0.000 1.347 405 I CB -0.590 37.406 38.000 -0.007 0.000 1.044 405 I HN 0.537 nan 8.210 nan 0.000 0.408 406 T N 0.000 114.548 114.554 -0.010 0.000 3.816 406 T HA 0.000 4.350 4.350 0.000 0.000 0.228 406 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 406 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 406 T HN 0.000 nan 8.240 nan 0.000 0.658