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 3ek1_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLALKDPSLL KSQCLVNGRW IDAADGTTIK VTNPADGSVI GTVPSLSVAT DATA SEQUENCE IKEAIDASAK ALSGWAAKTA KERAGILRKW FDLIIANADD IALIMTSEQG DATA SEQUENCE KPLAEARGEV LYAASFIEWF AEEAKRVYGD TIPAPQNGQR LTVIRQPVGV DATA SEQUENCE TAAITPWNFP AAMITRKAAP ALAAGCTMIV RPADLTPLTA LALGVLAEKA DATA SEQUENCE GIPAGVLQIV TGKAREIGAE LTSNDTVRKL SFTGSTEVGR LLMAQCAPTI DATA SEQUENCE KRISLELGGN APFIVFDDAD LDAAVDGAMV SKYRNAGQTC VCANRIYVQR DATA SEQUENCE GVYDKFAEKL AAKVKELKVG NGTEPGVVIG PMIEEKAITK VKAHIEDAVS DATA SEQUENCE KGAKLITGGK ELGGLFFEPG ILTGVTSDML VAKEETFGPL APLFAFDTEE DATA SEQUENCE EVIAQANDTI FGLAAYFYTE NFSRAIRVSE ALEYGMVGHN TGLISNEVAP DATA SEQUENCE FGGVKQSGLG REGSKYGIEE YLETKYICSA YKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 3.328 124.549 121.223 -0.004 0.000 2.456 2 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 2 L C 0.914 177.782 176.870 -0.002 0.000 1.189 2 L CA -0.002 54.837 54.840 -0.001 0.000 0.846 2 L CB 0.899 42.957 42.059 -0.001 0.000 1.111 2 L HN 0.974 nan 8.230 nan 0.000 0.475 3 A N 5.628 128.448 122.820 0.000 0.000 3.004 3 A HA 0.283 4.603 4.320 -0.000 0.000 0.252 3 A C 0.164 177.747 177.584 -0.001 0.000 1.802 3 A CA -0.125 51.911 52.037 -0.001 0.000 1.424 3 A CB -1.150 17.850 19.000 0.001 0.000 1.005 3 A HN 0.552 nan 8.150 nan 0.000 0.631 4 L N 0.137 121.358 121.223 -0.004 0.000 2.305 4 L HA 0.207 4.547 4.340 -0.000 0.000 0.281 4 L C 1.234 178.101 176.870 -0.006 0.000 1.085 4 L CA -0.484 54.353 54.840 -0.005 0.000 0.813 4 L CB 1.216 43.270 42.059 -0.008 0.000 1.157 4 L HN 0.453 nan 8.230 nan 0.000 0.436 5 K N 0.741 121.139 120.400 -0.004 0.000 2.283 5 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 5 K C 0.065 176.661 176.600 -0.007 0.000 1.048 5 K CA 0.959 57.243 56.287 -0.005 0.000 0.948 5 K CB 0.071 32.569 32.500 -0.003 0.000 0.742 5 K HN 0.430 nan 8.250 nan 0.000 0.458 6 D N -0.872 119.522 120.400 -0.009 0.000 2.364 6 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 6 D C -2.347 173.940 176.300 -0.022 0.000 1.282 6 D CA -2.281 51.711 54.000 -0.014 0.000 0.927 6 D CB 1.313 42.108 40.800 -0.009 0.000 1.267 6 D HN -0.262 nan 8.370 nan 0.000 0.531 7 P HA -0.170 nan 4.420 nan 0.000 0.218 7 P C 1.325 178.590 177.300 -0.057 0.000 1.146 7 P CA 1.188 64.266 63.100 -0.036 0.000 0.820 7 P CB 0.160 31.840 31.700 -0.033 0.000 0.778 8 S N -1.482 114.178 115.700 -0.066 0.000 2.507 8 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 8 S C 1.726 176.250 174.600 -0.128 0.000 0.988 8 S CA 0.725 58.861 58.200 -0.106 0.000 0.944 8 S CB -1.421 61.722 63.200 -0.095 0.000 0.762 8 S HN 0.140 nan 8.310 nan 0.000 0.526 9 L N 0.155 121.332 121.223 -0.076 0.000 2.291 9 L HA 0.227 4.567 4.340 -0.000 0.000 0.214 9 L C 0.805 177.633 176.870 -0.071 0.000 1.120 9 L CA 0.112 54.917 54.840 -0.057 0.000 0.799 9 L CB -0.312 41.740 42.059 -0.011 0.000 0.925 9 L HN 0.335 nan 8.230 nan 0.000 0.446 10 L N 1.567 122.744 121.223 -0.076 0.000 2.278 10 L HA 0.292 4.632 4.340 -0.000 0.000 0.287 10 L C -0.233 176.566 176.870 -0.119 0.000 1.072 10 L CA 0.302 55.101 54.840 -0.069 0.000 0.819 10 L CB 0.019 42.052 42.059 -0.044 0.000 1.176 10 L HN -0.100 nan 8.230 nan 0.000 0.435 11 K N 2.812 123.142 120.400 -0.117 0.000 2.281 11 K HA 0.545 4.865 4.320 -0.000 0.000 0.242 11 K C 0.183 176.750 176.600 -0.055 0.000 0.971 11 K CA -0.225 55.962 56.287 -0.167 0.000 0.834 11 K CB 1.842 34.166 32.500 -0.294 0.000 1.181 11 K HN 0.561 nan 8.250 nan 0.000 0.435 12 S N -0.295 115.381 115.700 -0.040 0.000 2.952 12 S HA 0.227 4.697 4.470 -0.000 0.000 0.251 12 S C -0.151 174.488 174.600 0.064 0.000 1.021 12 S CA -0.535 57.674 58.200 0.016 0.000 1.067 12 S CB 0.293 63.493 63.200 0.000 0.000 1.002 12 S HN 0.529 nan 8.310 nan 0.000 0.574 13 Q N 0.028 119.904 119.800 0.126 0.000 2.456 13 Q HA 0.583 4.923 4.340 -0.000 0.000 0.283 13 Q C -1.246 175.008 176.000 0.423 0.000 1.084 13 Q CA -0.917 55.035 55.803 0.247 0.000 0.801 13 Q CB 2.057 30.969 28.738 0.290 0.000 1.434 13 Q HN 0.390 nan 8.270 nan 0.000 0.419 14 C N 1.126 120.595 119.300 0.282 0.000 2.459 14 C HA 0.452 4.911 4.460 -0.000 0.000 0.374 14 C C -0.320 174.596 174.990 -0.123 0.000 1.241 14 C CA -0.535 58.565 59.018 0.135 0.000 2.352 14 C CB 0.163 27.924 27.740 0.036 0.000 2.490 14 C HN 0.603 nan 8.230 nan 0.000 0.583 15 L N 3.950 124.885 121.223 -0.481 0.000 2.268 15 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 15 L C -0.503 176.087 176.870 -0.468 0.000 1.064 15 L CA 0.398 54.687 54.840 -0.918 0.000 0.824 15 L CB 0.244 41.628 42.059 -1.126 0.000 1.202 15 L HN 0.530 nan 8.230 nan 0.000 0.433 16 V N 5.186 124.877 119.914 -0.372 0.000 2.483 16 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 16 V C 0.456 176.422 176.094 -0.213 0.000 1.027 16 V CA -0.958 61.205 62.300 -0.228 0.000 0.855 16 V CB 1.404 33.144 31.823 -0.138 0.000 0.995 16 V HN 0.788 nan 8.190 nan 0.000 0.424 17 N N 3.698 122.284 118.700 -0.189 0.000 2.714 17 N HA -0.220 4.520 4.740 -0.000 0.000 0.252 17 N C 1.171 176.579 175.510 -0.171 0.000 1.014 17 N CA 1.873 54.828 53.050 -0.157 0.000 0.735 17 N CB -0.952 37.471 38.487 -0.107 0.000 0.924 17 N HN 1.708 nan 8.380 nan 0.000 0.540 18 G N -1.349 107.308 108.800 -0.238 0.000 2.189 18 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 18 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 18 G C 0.261 175.032 174.900 -0.216 0.000 0.975 18 G CA 0.837 45.801 45.100 -0.227 0.000 0.644 18 G HN 0.700 nan 8.290 nan 0.000 0.537 19 R N -1.455 118.903 120.500 -0.237 0.000 2.664 19 R HA 0.588 4.928 4.340 -0.000 0.000 0.286 19 R C -0.858 175.289 176.300 -0.255 0.000 0.967 19 R CA -0.806 55.208 56.100 -0.143 0.000 0.933 19 R CB 0.950 31.212 30.300 -0.062 0.000 1.146 19 R HN 0.208 nan 8.270 nan 0.000 0.468 20 W N 4.637 125.927 121.300 -0.018 0.000 2.316 20 W HA 0.438 5.098 4.660 -0.000 0.000 0.308 20 W C 0.003 176.518 176.519 -0.008 0.000 1.106 20 W CA -0.415 56.922 57.345 -0.012 0.000 1.262 20 W CB 0.673 30.128 29.460 -0.009 0.000 1.233 20 W HN 0.428 nan 8.180 nan 0.000 0.447 21 I N -0.540 120.139 120.570 0.181 0.000 3.002 21 I HA 0.624 4.794 4.170 -0.000 0.000 0.310 21 I C -0.439 175.740 176.117 0.103 0.000 1.087 21 I CA -1.112 60.250 61.300 0.103 0.000 1.017 21 I CB 2.124 40.146 38.000 0.036 0.000 1.226 21 I HN 0.103 nan 8.210 nan 0.000 0.443 22 D N 1.877 122.319 120.400 0.070 0.000 2.384 22 D HA 0.539 5.178 4.640 -0.000 0.000 0.250 22 D C -0.234 176.089 176.300 0.038 0.000 1.029 22 D CA -0.296 53.738 54.000 0.056 0.000 0.990 22 D CB 2.132 42.959 40.800 0.046 0.000 1.175 22 D HN 0.808 nan 8.370 nan 0.000 0.532 23 A N 0.151 122.990 122.820 0.033 0.000 2.425 23 A HA 0.394 4.714 4.320 -0.000 0.000 0.242 23 A C 1.156 178.752 177.584 0.019 0.000 1.077 23 A CA 0.453 52.505 52.037 0.024 0.000 0.781 23 A CB 0.428 19.442 19.000 0.022 0.000 1.020 23 A HN 0.611 nan 8.150 nan 0.000 0.494 24 A N 1.163 123.991 122.820 0.014 0.000 1.908 24 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 24 A C 1.424 179.015 177.584 0.011 0.000 1.181 24 A CA 2.124 54.168 52.037 0.011 0.000 0.627 24 A CB -0.559 18.446 19.000 0.008 0.000 0.818 24 A HN 0.937 nan 8.150 nan 0.000 0.445 25 D N -2.651 117.755 120.400 0.011 0.000 2.328 25 D HA 0.306 4.946 4.640 -0.000 0.000 0.221 25 D C 1.142 177.449 176.300 0.012 0.000 1.072 25 D CA 0.886 54.893 54.000 0.011 0.000 0.850 25 D CB -0.479 40.327 40.800 0.009 0.000 0.922 25 D HN 0.762 nan 8.370 nan 0.000 0.516 26 G N 0.291 109.100 108.800 0.015 0.000 2.184 26 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 26 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 26 G C 0.608 175.518 174.900 0.017 0.000 0.975 26 G CA 0.772 45.882 45.100 0.017 0.000 0.642 26 G HN 0.809 nan 8.290 nan 0.000 0.536 27 T N -0.515 114.049 114.554 0.016 0.000 2.856 27 T HA 0.600 4.949 4.350 -0.000 0.000 0.306 27 T C 0.396 175.108 174.700 0.020 0.000 1.062 27 T CA 1.034 63.144 62.100 0.016 0.000 1.083 27 T CB 1.809 70.685 68.868 0.014 0.000 0.984 27 T HN 1.678 nan 8.240 nan 0.000 0.542 28 T N -1.573 112.992 114.554 0.019 0.000 2.792 28 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 28 T C -0.918 173.794 174.700 0.020 0.000 1.310 28 T CA -1.101 61.012 62.100 0.022 0.000 1.007 28 T CB 0.907 69.788 68.868 0.022 0.000 1.335 28 T HN 0.687 nan 8.240 nan 0.000 0.504 29 I N 1.179 121.763 120.570 0.023 0.000 2.404 29 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 29 I C 0.186 176.314 176.117 0.017 0.000 0.992 29 I CA -1.029 60.284 61.300 0.021 0.000 1.149 29 I CB 1.904 39.920 38.000 0.027 0.000 1.315 29 I HN 0.470 nan 8.210 nan 0.000 0.446 30 K N 4.693 125.099 120.400 0.010 0.000 2.144 30 K HA 0.570 4.890 4.320 -0.000 0.000 0.270 30 K C -0.970 175.632 176.600 0.003 0.000 1.005 30 K CA -0.658 55.633 56.287 0.006 0.000 0.932 30 K CB 2.098 34.599 32.500 0.001 0.000 1.021 30 K HN 0.292 nan 8.250 nan 0.000 0.462 31 V N 2.675 122.591 119.914 0.004 0.000 2.350 31 V HA 0.197 4.317 4.120 -0.000 0.000 0.285 31 V C -0.359 175.730 176.094 -0.008 0.000 1.014 31 V CA -0.728 61.572 62.300 0.000 0.000 0.831 31 V CB 1.445 33.275 31.823 0.012 0.000 1.000 31 V HN 0.770 nan 8.190 nan 0.000 0.433 32 T N 3.835 118.377 114.554 -0.020 0.000 2.824 32 T HA 0.299 4.649 4.350 -0.000 0.000 0.280 32 T C 0.076 174.757 174.700 -0.031 0.000 0.995 32 T CA -0.510 61.575 62.100 -0.024 0.000 1.009 32 T CB 1.222 70.071 68.868 -0.032 0.000 0.955 32 T HN 0.592 nan 8.240 nan 0.000 0.452 33 N N 3.843 122.531 118.700 -0.020 0.000 2.452 33 N HA 0.087 4.827 4.740 -0.000 0.000 0.266 33 N C -1.517 173.970 175.510 -0.038 0.000 1.209 33 N CA -1.923 51.115 53.050 -0.021 0.000 0.929 33 N CB 1.179 39.666 38.487 -0.000 0.000 1.063 33 N HN 0.254 nan 8.380 nan 0.000 0.472 34 P HA 0.019 nan 4.420 nan 0.000 0.236 34 P C 0.571 177.795 177.300 -0.127 0.000 1.177 34 P CA 0.422 63.449 63.100 -0.121 0.000 0.773 34 P CB 0.186 31.776 31.700 -0.184 0.000 0.878 35 A N 1.195 123.991 122.820 -0.039 0.000 2.119 35 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 35 A C 1.233 178.959 177.584 0.236 0.000 1.153 35 A CA 1.805 53.918 52.037 0.127 0.000 0.692 35 A CB -0.680 18.436 19.000 0.195 0.000 0.799 35 A HN 0.326 nan 8.150 nan 0.000 0.458 36 D N -5.494 114.972 120.400 0.109 0.000 2.738 36 D HA 0.164 4.804 4.640 -0.000 0.000 0.345 36 D C 0.858 177.186 176.300 0.046 0.000 1.465 36 D CA 0.877 54.932 54.000 0.093 0.000 0.935 36 D CB -1.175 39.671 40.800 0.076 0.000 1.543 36 D HN 0.832 nan 8.370 nan 0.000 0.399 37 G N 1.019 109.834 108.800 0.024 0.000 2.228 37 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.270 37 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.270 37 G C 0.556 175.458 174.900 0.004 0.000 0.976 37 G CA 0.923 46.027 45.100 0.007 0.000 0.636 37 G HN 1.277 nan 8.290 nan 0.000 0.542 38 S N -0.473 115.232 115.700 0.009 0.000 2.558 38 S HA 0.450 4.920 4.470 -0.000 0.000 0.288 38 S C 0.448 175.048 174.600 0.000 0.000 1.318 38 S CA -0.116 58.087 58.200 0.006 0.000 1.056 38 S CB 2.012 65.218 63.200 0.009 0.000 0.853 38 S HN 1.025 nan 8.310 nan 0.000 0.505 39 V N 4.899 124.813 119.914 -0.000 0.000 2.470 39 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 39 V C 1.276 177.370 176.094 -0.000 0.000 1.040 39 V CA -0.157 62.142 62.300 -0.002 0.000 1.008 39 V CB 0.277 32.099 31.823 -0.001 0.000 0.990 39 V HN 0.962 nan 8.190 nan 0.000 0.477 40 I N 3.361 123.931 120.570 -0.000 0.000 2.703 40 I HA 0.322 4.492 4.170 -0.000 0.000 0.259 40 I C 1.209 177.326 176.117 0.000 0.000 1.151 40 I CA 1.094 62.395 61.300 0.001 0.000 1.470 40 I CB 0.048 38.050 38.000 0.003 0.000 1.112 40 I HN 0.809 nan 8.210 nan 0.000 0.437 41 G N 0.148 108.949 108.800 0.002 0.000 2.324 41 G HA2 0.313 4.273 3.960 -0.000 0.000 0.293 41 G HA3 0.313 4.273 3.960 -0.000 0.000 0.293 41 G C -0.918 173.986 174.900 0.008 0.000 1.297 41 G CA -0.066 45.035 45.100 0.002 0.000 0.853 41 G HN 0.079 nan 8.290 nan 0.000 0.535 42 T N -2.691 111.870 114.554 0.011 0.000 2.926 42 T HA 0.928 5.278 4.350 -0.000 0.000 0.289 42 T C -0.142 174.575 174.700 0.028 0.000 1.054 42 T CA -0.059 62.051 62.100 0.018 0.000 1.015 42 T CB 1.527 70.405 68.868 0.016 0.000 1.167 42 T HN 2.198 nan 8.240 nan 0.000 0.526 43 V N -2.629 117.308 119.914 0.037 0.000 3.114 43 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 43 V C -3.270 172.854 176.094 0.050 0.000 1.168 43 V CA -3.007 59.325 62.300 0.053 0.000 1.015 43 V CB 1.368 33.231 31.823 0.066 0.000 1.050 43 V HN 0.780 nan 8.190 nan 0.000 0.433 44 P HA 0.268 nan 4.420 nan 0.000 0.271 44 P C -0.605 176.720 177.300 0.042 0.000 1.233 44 P CA 0.034 63.163 63.100 0.048 0.000 0.789 44 P CB 0.652 32.385 31.700 0.055 0.000 0.951 45 S N 1.262 116.982 115.700 0.033 0.000 2.532 45 S HA 0.391 4.860 4.470 -0.000 0.000 0.256 45 S C -0.508 174.107 174.600 0.025 0.000 1.298 45 S CA -0.653 57.565 58.200 0.029 0.000 1.166 45 S CB -0.973 62.242 63.200 0.025 0.000 1.022 45 S HN 0.187 nan 8.310 nan 0.000 0.480 46 L N 3.637 124.875 121.223 0.025 0.000 2.436 46 L HA 0.434 4.773 4.340 -0.000 0.000 0.265 46 L C 1.099 177.978 176.870 0.014 0.000 1.168 46 L CA -0.596 54.255 54.840 0.018 0.000 0.815 46 L CB 1.107 43.175 42.059 0.015 0.000 1.109 46 L HN 0.689 nan 8.230 nan 0.000 0.462 47 S N 0.876 116.582 115.700 0.010 0.000 2.669 47 S HA 0.216 4.686 4.470 -0.000 0.000 0.270 47 S C 0.924 175.527 174.600 0.005 0.000 1.225 47 S CA -0.897 57.308 58.200 0.008 0.000 0.991 47 S CB 1.631 64.835 63.200 0.006 0.000 0.987 47 S HN 0.328 nan 8.310 nan 0.000 0.552 48 V N 1.570 121.486 119.914 0.004 0.000 2.626 48 V HA -0.090 4.030 4.120 -0.000 0.000 0.252 48 V C 2.814 178.908 176.094 -0.001 0.000 1.067 48 V CA 2.115 64.417 62.300 0.002 0.000 1.081 48 V CB -1.635 30.189 31.823 0.002 0.000 0.686 48 V HN 0.981 nan 8.190 nan 0.000 0.468 49 A N -0.327 122.493 122.820 -0.001 0.000 1.898 49 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 49 A C 2.403 179.984 177.584 -0.005 0.000 1.181 49 A CA 2.266 54.301 52.037 -0.003 0.000 0.620 49 A CB -0.881 18.118 19.000 -0.001 0.000 0.819 49 A HN 0.471 nan 8.150 nan 0.000 0.442 50 T N 0.591 115.143 114.554 -0.004 0.000 2.720 50 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 50 T C 1.756 176.448 174.700 -0.013 0.000 1.037 50 T CA 1.467 63.562 62.100 -0.009 0.000 1.144 50 T CB -0.281 68.584 68.868 -0.005 0.000 0.864 50 T HN 0.276 nan 8.240 nan 0.000 0.444 51 I N 1.372 121.937 120.570 -0.009 0.000 2.226 51 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 51 I C 2.282 178.391 176.117 -0.013 0.000 1.100 51 I CA 1.327 62.621 61.300 -0.010 0.000 1.374 51 I CB -0.920 37.078 38.000 -0.003 0.000 1.057 51 I HN 0.289 nan 8.210 nan 0.000 0.413 52 K N 0.592 120.986 120.400 -0.010 0.000 2.063 52 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 52 K C 1.943 178.534 176.600 -0.015 0.000 1.048 52 K CA 1.511 57.791 56.287 -0.010 0.000 0.928 52 K CB -0.146 32.350 32.500 -0.007 0.000 0.713 52 K HN 0.432 nan 8.250 nan 0.000 0.442 53 E N 0.503 120.692 120.200 -0.017 0.000 2.077 53 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 53 E C 2.059 178.639 176.600 -0.033 0.000 0.989 53 E CA 0.987 57.374 56.400 -0.023 0.000 0.800 53 E CB -0.133 29.553 29.700 -0.022 0.000 0.746 53 E HN 0.325 nan 8.360 nan 0.000 0.452 54 A N 1.347 124.144 122.820 -0.037 0.000 1.908 54 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 54 A C 2.180 179.736 177.584 -0.046 0.000 1.181 54 A CA 1.177 53.183 52.037 -0.051 0.000 0.627 54 A CB -0.588 18.381 19.000 -0.051 0.000 0.818 54 A HN 0.151 nan 8.150 nan 0.000 0.445 55 I N -0.257 120.294 120.570 -0.031 0.000 2.202 55 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 55 I C 1.878 177.981 176.117 -0.023 0.000 1.091 55 I CA 1.478 62.764 61.300 -0.024 0.000 1.368 55 I CB -0.675 37.317 38.000 -0.014 0.000 1.058 55 I HN 0.276 nan 8.210 nan 0.000 0.410 56 D N 1.449 121.836 120.400 -0.022 0.000 2.116 56 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 56 D C 2.216 178.499 176.300 -0.028 0.000 0.998 56 D CA 1.741 55.728 54.000 -0.020 0.000 0.836 56 D CB -0.209 40.581 40.800 -0.018 0.000 0.951 56 D HN 0.355 nan 8.370 nan 0.000 0.449 57 A N 0.347 123.144 122.820 -0.039 0.000 1.972 57 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 57 A C 2.364 179.912 177.584 -0.059 0.000 1.169 57 A CA 1.913 53.919 52.037 -0.052 0.000 0.635 57 A CB -0.575 18.384 19.000 -0.068 0.000 0.810 57 A HN 0.210 nan 8.150 nan 0.000 0.446 58 S N -0.552 115.113 115.700 -0.059 0.000 2.355 58 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 58 S C 2.229 176.808 174.600 -0.035 0.000 1.031 58 S CA 1.412 59.574 58.200 -0.063 0.000 0.993 58 S CB -0.447 62.718 63.200 -0.058 0.000 0.859 58 S HN 0.788 nan 8.310 nan 0.000 0.453 59 A N 1.354 124.162 122.820 -0.020 0.000 1.908 59 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 59 A C 2.014 179.598 177.584 -0.000 0.000 1.181 59 A CA 2.236 54.271 52.037 -0.004 0.000 0.627 59 A CB -0.712 18.287 19.000 -0.002 0.000 0.818 59 A HN 0.545 nan 8.150 nan 0.000 0.445 60 K N 0.213 120.607 120.400 -0.010 0.000 2.097 60 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 60 K C 1.762 178.362 176.600 0.000 0.000 1.049 60 K CA 1.637 57.920 56.287 -0.006 0.000 0.933 60 K CB -0.479 32.012 32.500 -0.015 0.000 0.717 60 K HN 0.311 nan 8.250 nan 0.000 0.442 61 A N 0.254 123.066 122.820 -0.013 0.000 2.167 61 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 61 A C 1.907 179.523 177.584 0.054 0.000 1.151 61 A CA 0.839 52.874 52.037 -0.004 0.000 0.735 61 A CB -0.502 18.458 19.000 -0.067 0.000 0.802 61 A HN 0.377 nan 8.150 nan 0.000 0.467 62 L N -0.305 120.951 121.223 0.054 0.000 2.027 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 62 L C 2.376 179.321 176.870 0.126 0.000 1.074 62 L CA 2.533 57.437 54.840 0.106 0.000 0.745 62 L CB -0.917 41.185 42.059 0.071 0.000 0.898 62 L HN 0.250 nan 8.230 nan 0.000 0.433 63 S N 0.109 115.856 115.700 0.077 0.000 2.389 63 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 63 S C 1.858 176.499 174.600 0.069 0.000 1.048 63 S CA 1.738 59.974 58.200 0.059 0.000 1.117 63 S CB -1.300 61.923 63.200 0.038 0.000 1.020 63 S HN 0.745 nan 8.310 nan 0.000 0.430 64 G N -0.109 108.740 108.800 0.082 0.000 2.422 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 64 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 64 G C 1.224 176.201 174.900 0.130 0.000 1.146 64 G CA 0.621 45.772 45.100 0.084 0.000 0.769 64 G HN 0.637 nan 8.290 nan 0.000 0.547 65 W N 1.426 122.711 121.300 -0.024 0.000 2.381 65 W HA 0.019 4.679 4.660 -0.000 0.000 0.301 65 W C 2.444 178.952 176.519 -0.019 0.000 1.205 65 W CA 1.268 58.597 57.345 -0.027 0.000 1.285 65 W CB -0.009 29.429 29.460 -0.036 0.000 1.133 65 W HN 0.298 nan 8.180 nan 0.000 0.521 66 A N 0.621 123.464 122.820 0.039 0.000 2.014 66 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 66 A C 2.032 179.554 177.584 -0.105 0.000 1.163 66 A CA 1.785 53.783 52.037 -0.065 0.000 0.652 66 A CB -1.049 17.968 19.000 0.029 0.000 0.808 66 A HN 0.275 nan 8.150 nan 0.000 0.449 67 A N -0.126 122.654 122.820 -0.067 0.000 2.014 67 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 67 A C 1.231 178.752 177.584 -0.105 0.000 1.163 67 A CA 0.468 52.466 52.037 -0.065 0.000 0.652 67 A CB -0.248 18.736 19.000 -0.027 0.000 0.808 67 A HN 0.503 nan 8.150 nan 0.000 0.449 68 K N 1.291 121.592 120.400 -0.165 0.000 2.542 68 K HA 0.129 4.449 4.320 -0.000 0.000 0.276 68 K C 0.611 177.088 176.600 -0.204 0.000 0.963 68 K CA 0.667 56.829 56.287 -0.209 0.000 0.975 68 K CB 0.179 32.465 32.500 -0.357 0.000 0.901 68 K HN 0.512 nan 8.250 nan 0.000 0.506 69 T N -1.142 113.317 114.554 -0.159 0.000 2.860 69 T HA 0.196 4.546 4.350 -0.000 0.000 0.299 69 T C 1.365 175.956 174.700 -0.181 0.000 1.045 69 T CA -0.288 61.729 62.100 -0.138 0.000 1.071 69 T CB 1.376 70.186 68.868 -0.096 0.000 0.985 69 T HN 0.562 nan 8.240 nan 0.000 0.537 70 A N 1.297 124.027 122.820 -0.150 0.000 1.908 70 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 70 A C 2.344 179.849 177.584 -0.132 0.000 1.181 70 A CA 2.019 53.964 52.037 -0.153 0.000 0.627 70 A CB -0.974 17.950 19.000 -0.126 0.000 0.818 70 A HN 1.006 nan 8.150 nan 0.000 0.445 71 K N 0.273 120.612 120.400 -0.102 0.000 2.063 71 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 71 K C 1.984 178.542 176.600 -0.070 0.000 1.048 71 K CA 1.891 58.133 56.287 -0.075 0.000 0.928 71 K CB -0.193 32.272 32.500 -0.057 0.000 0.713 71 K HN 0.804 nan 8.250 nan 0.000 0.442 72 E N -0.179 119.963 120.200 -0.097 0.000 2.170 72 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 72 E C 2.009 178.545 176.600 -0.107 0.000 0.981 72 E CA 0.185 56.536 56.400 -0.082 0.000 0.830 72 E CB -0.171 29.481 29.700 -0.079 0.000 0.775 72 E HN 0.242 nan 8.360 nan 0.000 0.470 73 R N 1.030 121.389 120.500 -0.234 0.000 2.096 73 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 73 R C 2.515 178.810 176.300 -0.008 0.000 1.127 73 R CA 1.347 57.287 56.100 -0.266 0.000 0.968 73 R CB -0.453 29.534 30.300 -0.522 0.000 0.861 73 R HN 0.249 nan 8.270 nan 0.000 0.440 74 A N 0.831 123.634 122.820 -0.029 0.000 1.883 74 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 74 A C 2.406 180.025 177.584 0.059 0.000 1.186 74 A CA 1.882 53.928 52.037 0.015 0.000 0.624 74 A CB -1.134 17.847 19.000 -0.032 0.000 0.822 74 A HN 0.475 nan 8.150 nan 0.000 0.444 75 G N -0.240 108.586 108.800 0.044 0.000 2.408 75 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 75 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 75 G C 1.514 176.486 174.900 0.120 0.000 1.150 75 G CA 1.050 46.192 45.100 0.070 0.000 0.776 75 G HN 0.486 nan 8.290 nan 0.000 0.542 76 I N 0.225 120.881 120.570 0.143 0.000 2.252 76 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 76 I C 2.638 178.912 176.117 0.262 0.000 1.102 76 I CA 0.626 62.045 61.300 0.198 0.000 1.385 76 I CB -0.158 38.001 38.000 0.265 0.000 1.064 76 I HN 0.124 nan 8.210 nan 0.000 0.414 77 L N 0.189 121.584 121.223 0.287 0.000 2.093 77 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 77 L C 2.744 179.832 176.870 0.363 0.000 1.085 77 L CA 1.120 56.190 54.840 0.383 0.000 0.755 77 L CB -0.506 41.761 42.059 0.346 0.000 0.904 77 L HN 0.187 nan 8.230 nan 0.000 0.435 78 R N 0.508 121.159 120.500 0.252 0.000 2.096 78 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 78 R C 2.283 178.773 176.300 0.317 0.000 1.127 78 R CA 1.195 57.453 56.100 0.264 0.000 0.968 78 R CB 0.024 30.423 30.300 0.164 0.000 0.861 78 R HN 0.226 nan 8.270 nan 0.000 0.440 79 K N -0.543 120.013 120.400 0.259 0.000 2.074 79 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 79 K C 1.765 178.547 176.600 0.305 0.000 1.048 79 K CA 1.690 58.116 56.287 0.232 0.000 0.926 79 K CB -0.338 32.274 32.500 0.186 0.000 0.713 79 K HN 0.310 nan 8.250 nan 0.000 0.444 80 W N 1.197 122.582 121.300 0.142 0.000 2.381 80 W HA -0.186 4.474 4.660 -0.000 0.000 0.301 80 W C 1.883 178.490 176.519 0.147 0.000 1.205 80 W CA 0.733 58.153 57.345 0.126 0.000 1.285 80 W CB -0.880 28.657 29.460 0.129 0.000 1.133 80 W HN 0.018 nan 8.180 nan 0.000 0.521 81 F N 2.095 122.107 119.950 0.104 0.000 2.043 81 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 81 F C 2.092 177.895 175.800 0.005 0.000 1.121 81 F CA 2.728 60.703 58.000 -0.041 0.000 1.199 81 F CB -0.888 38.114 39.000 0.004 0.000 0.968 81 F HN -0.242 nan 8.300 nan 0.000 0.478 82 D N 0.694 121.047 120.400 -0.079 0.000 2.149 82 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 82 D C 2.502 178.710 176.300 -0.154 0.000 0.990 82 D CA 1.540 55.407 54.000 -0.221 0.000 0.839 82 D CB -0.564 40.245 40.800 0.015 0.000 0.948 82 D HN 0.367 nan 8.370 nan 0.000 0.460 83 L N 0.378 121.592 121.223 -0.014 0.000 2.042 83 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 83 L C 2.523 179.373 176.870 -0.033 0.000 1.076 83 L CA 0.808 55.664 54.840 0.027 0.000 0.749 83 L CB -0.281 41.869 42.059 0.150 0.000 0.893 83 L HN 0.025 nan 8.230 nan 0.000 0.432 84 I N -0.650 119.862 120.570 -0.096 0.000 2.252 84 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 84 I C 2.389 178.405 176.117 -0.168 0.000 1.102 84 I CA 0.957 62.180 61.300 -0.128 0.000 1.385 84 I CB -0.199 37.674 38.000 -0.212 0.000 1.064 84 I HN 0.176 nan 8.210 nan 0.000 0.414 85 I N 1.145 121.530 120.570 -0.309 0.000 2.179 85 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 85 I C 2.876 178.903 176.117 -0.151 0.000 1.088 85 I CA 1.769 62.903 61.300 -0.277 0.000 1.357 85 I CB -1.515 36.213 38.000 -0.453 0.000 1.051 85 I HN 0.187 nan 8.210 nan 0.000 0.409 86 A N 0.729 123.471 122.820 -0.130 0.000 1.978 86 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 86 A C 1.736 179.295 177.584 -0.040 0.000 1.170 86 A CA 1.582 53.579 52.037 -0.067 0.000 0.636 86 A CB -0.641 18.333 19.000 -0.044 0.000 0.810 86 A HN 0.531 nan 8.150 nan 0.000 0.448 87 N N -0.422 118.257 118.700 -0.036 0.000 2.320 87 N HA 0.309 5.048 4.740 -0.000 0.000 0.237 87 N C 1.283 176.786 175.510 -0.012 0.000 1.129 87 N CA 0.633 53.675 53.050 -0.013 0.000 0.854 87 N CB 0.468 38.959 38.487 0.007 0.000 1.083 87 N HN 0.464 nan 8.380 nan 0.000 0.504 88 A N 1.317 124.123 122.820 -0.025 0.000 1.877 88 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 88 A C 1.815 179.400 177.584 0.002 0.000 1.186 88 A CA 1.320 53.347 52.037 -0.015 0.000 0.620 88 A CB -0.130 18.857 19.000 -0.023 0.000 0.822 88 A HN 0.145 nan 8.150 nan 0.000 0.443 89 D N 0.172 120.573 120.400 0.001 0.000 2.104 89 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 89 D C 1.313 177.619 176.300 0.010 0.000 0.994 89 D CA 1.584 55.588 54.000 0.007 0.000 0.830 89 D CB -0.439 40.363 40.800 0.004 0.000 0.959 89 D HN 0.369 nan 8.370 nan 0.000 0.452 90 D N 0.441 120.846 120.400 0.008 0.000 2.117 90 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 90 D C 2.307 178.617 176.300 0.016 0.000 0.987 90 D CA 0.356 54.362 54.000 0.009 0.000 0.829 90 D CB -0.282 40.522 40.800 0.006 0.000 0.961 90 D HN 0.262 nan 8.370 nan 0.000 0.460 91 I N 1.064 121.647 120.570 0.021 0.000 2.179 91 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 91 I C 2.447 178.585 176.117 0.035 0.000 1.088 91 I CA 1.041 62.360 61.300 0.032 0.000 1.357 91 I CB -0.237 37.784 38.000 0.035 0.000 1.051 91 I HN -0.082 nan 8.210 nan 0.000 0.409 92 A N 0.542 123.381 122.820 0.032 0.000 1.948 92 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 92 A C 2.249 179.851 177.584 0.029 0.000 1.177 92 A CA 1.805 53.863 52.037 0.035 0.000 0.636 92 A CB -0.765 18.253 19.000 0.031 0.000 0.815 92 A HN 0.408 nan 8.150 nan 0.000 0.449 93 L N -0.208 121.029 121.223 0.023 0.000 2.044 93 L HA 0.006 4.345 4.340 -0.000 0.000 0.205 93 L C 2.207 179.089 176.870 0.020 0.000 1.075 93 L CA 1.550 56.402 54.840 0.019 0.000 0.747 93 L CB -0.472 41.596 42.059 0.014 0.000 0.903 93 L HN 0.421 nan 8.230 nan 0.000 0.435 94 I N -0.839 119.744 120.570 0.022 0.000 2.264 94 I HA -0.358 3.812 4.170 -0.000 0.000 0.248 94 I C 2.582 178.718 176.117 0.031 0.000 1.111 94 I CA 1.992 63.307 61.300 0.024 0.000 1.382 94 I CB -0.308 37.708 38.000 0.027 0.000 1.060 94 I HN 0.435 nan 8.210 nan 0.000 0.418 95 M N 0.142 119.764 119.600 0.036 0.000 2.098 95 M HA -0.184 4.295 4.480 -0.000 0.000 0.262 95 M C 2.385 178.702 176.300 0.029 0.000 1.072 95 M CA 1.918 57.243 55.300 0.041 0.000 1.133 95 M CB -0.200 32.430 32.600 0.050 0.000 1.344 95 M HN 0.092 nan 8.290 nan 0.000 0.414 96 T N 0.708 115.277 114.554 0.024 0.000 2.699 96 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 96 T C 1.827 176.535 174.700 0.013 0.000 1.036 96 T CA 1.937 64.048 62.100 0.017 0.000 1.147 96 T CB -0.262 68.619 68.868 0.021 0.000 0.862 96 T HN 0.486 nan 8.240 nan 0.000 0.446 97 S N 1.360 117.070 115.700 0.016 0.000 2.353 97 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 97 S C 2.144 176.747 174.600 0.003 0.000 1.035 97 S CA 1.669 59.876 58.200 0.012 0.000 1.025 97 S CB -0.316 62.892 63.200 0.013 0.000 0.902 97 S HN 0.836 nan 8.310 nan 0.000 0.440 98 E N 0.989 121.194 120.200 0.009 0.000 2.299 98 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 98 E C 1.855 178.450 176.600 -0.008 0.000 0.998 98 E CA 0.990 57.392 56.400 0.004 0.000 0.851 98 E CB -0.122 29.591 29.700 0.021 0.000 0.795 98 E HN 0.594 nan 8.360 nan 0.000 0.492 99 Q N -0.060 119.741 119.800 0.002 0.000 2.422 99 Q HA 0.275 4.615 4.340 -0.000 0.000 0.255 99 Q C 1.485 177.467 176.000 -0.030 0.000 0.864 99 Q CA 1.194 56.998 55.803 0.003 0.000 0.968 99 Q CB 0.975 29.757 28.738 0.074 0.000 1.130 99 Q HN 0.229 nan 8.270 nan 0.000 0.556 100 G N 0.816 109.599 108.800 -0.029 0.000 2.428 100 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.199 100 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.199 100 G C -0.350 174.536 174.900 -0.025 0.000 1.005 100 G CA -0.215 44.855 45.100 -0.050 0.000 0.671 100 G HN 0.537 nan 8.290 nan 0.000 0.485 101 K N 1.617 122.004 120.400 -0.021 0.000 2.469 101 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 101 K C -2.561 174.043 176.600 0.007 0.000 0.983 101 K CA -0.877 55.401 56.287 -0.016 0.000 0.974 101 K CB 0.355 32.828 32.500 -0.045 0.000 0.913 101 K HN 0.144 nan 8.250 nan 0.000 0.493 102 P HA -0.060 nan 4.420 nan 0.000 0.270 102 P C 0.815 178.130 177.300 0.024 0.000 1.223 102 P CA -0.295 62.821 63.100 0.027 0.000 0.785 102 P CB 0.456 32.173 31.700 0.028 0.000 0.923 103 L N 1.123 122.361 121.223 0.025 0.000 2.042 103 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 103 L C 2.266 179.152 176.870 0.027 0.000 1.076 103 L CA 2.347 57.202 54.840 0.024 0.000 0.749 103 L CB -1.018 41.054 42.059 0.021 0.000 0.893 103 L HN 0.448 nan 8.230 nan 0.000 0.432 104 A N -0.395 122.440 122.820 0.025 0.000 1.940 104 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 104 A C 2.095 179.700 177.584 0.035 0.000 1.176 104 A CA 1.684 53.737 52.037 0.027 0.000 0.631 104 A CB -0.426 18.587 19.000 0.022 0.000 0.814 104 A HN 0.476 nan 8.150 nan 0.000 0.446 105 E N -0.410 119.811 120.200 0.034 0.000 2.077 105 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 105 E C 2.341 178.976 176.600 0.059 0.000 0.989 105 E CA 0.926 57.352 56.400 0.043 0.000 0.800 105 E CB -0.272 29.443 29.700 0.026 0.000 0.746 105 E HN 0.626 nan 8.360 nan 0.000 0.452 106 A N 1.443 124.291 122.820 0.046 0.000 1.933 106 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 106 A C 2.092 179.717 177.584 0.069 0.000 1.175 106 A CA 1.406 53.477 52.037 0.056 0.000 0.628 106 A CB -0.393 18.631 19.000 0.040 0.000 0.814 106 A HN 0.063 nan 8.150 nan 0.000 0.444 107 R N -0.640 119.893 120.500 0.055 0.000 2.075 107 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 107 R C 2.277 178.619 176.300 0.071 0.000 1.126 107 R CA 1.367 57.498 56.100 0.052 0.000 0.963 107 R CB -0.637 29.685 30.300 0.036 0.000 0.858 107 R HN 0.457 nan 8.270 nan 0.000 0.435 108 G N 0.536 109.381 108.800 0.076 0.000 2.440 108 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 108 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 108 G C 1.254 176.245 174.900 0.151 0.000 1.154 108 G CA 0.959 46.112 45.100 0.089 0.000 0.767 108 G HN 0.517 nan 8.290 nan 0.000 0.552 109 E N -0.084 120.228 120.200 0.187 0.000 2.072 109 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 109 E C 2.614 179.375 176.600 0.270 0.000 0.985 109 E CA 0.969 57.555 56.400 0.310 0.000 0.801 109 E CB -0.081 29.823 29.700 0.340 0.000 0.750 109 E HN 0.245 nan 8.360 nan 0.000 0.452 110 V N 1.015 121.027 119.914 0.163 0.000 2.343 110 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 110 V C 2.358 178.507 176.094 0.091 0.000 1.051 110 V CA 1.219 63.581 62.300 0.104 0.000 1.036 110 V CB -0.413 31.445 31.823 0.059 0.000 0.654 110 V HN 0.307 nan 8.190 nan 0.000 0.451 111 L N -1.015 120.270 121.223 0.103 0.000 2.056 111 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 111 L C 2.290 179.241 176.870 0.135 0.000 1.078 111 L CA 1.926 56.824 54.840 0.097 0.000 0.749 111 L CB -1.307 40.803 42.059 0.085 0.000 0.901 111 L HN 0.525 nan 8.230 nan 0.000 0.433 112 Y N 0.297 120.616 120.300 0.032 0.000 2.163 112 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 112 Y C 2.373 178.321 175.900 0.080 0.000 1.136 112 Y CA 1.470 59.567 58.100 -0.005 0.000 1.147 112 Y CB -0.490 37.976 38.460 0.010 0.000 0.987 112 Y HN 0.097 nan 8.280 nan 0.000 0.509 113 A N 1.016 123.852 122.820 0.027 0.000 1.883 113 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 113 A C 2.467 180.083 177.584 0.052 0.000 1.186 113 A CA 2.259 54.317 52.037 0.033 0.000 0.624 113 A CB -1.626 17.403 19.000 0.049 0.000 0.822 113 A HN 0.674 nan 8.150 nan 0.000 0.444 114 A N 0.318 123.167 122.820 0.047 0.000 1.978 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 114 A C 2.474 180.185 177.584 0.211 0.000 1.170 114 A CA 2.358 54.477 52.037 0.137 0.000 0.636 114 A CB -1.008 18.074 19.000 0.138 0.000 0.810 114 A HN 1.100 nan 8.150 nan 0.000 0.448 115 S N -0.936 114.778 115.700 0.024 0.000 2.419 115 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 115 S C 1.652 176.080 174.600 -0.286 0.000 1.016 115 S CA 1.376 59.464 58.200 -0.187 0.000 0.974 115 S CB -0.795 62.220 63.200 -0.308 0.000 0.786 115 S HN 0.390 nan 8.310 nan 0.000 0.492 116 F N 1.786 121.670 119.950 -0.111 0.000 2.146 116 F HA 0.169 4.696 4.527 -0.000 0.000 0.298 116 F C 2.271 178.171 175.800 0.167 0.000 1.096 116 F CA 0.716 58.732 58.000 0.028 0.000 1.275 116 F CB -0.554 38.449 39.000 0.005 0.000 1.008 116 F HN 0.172 nan 8.300 nan 0.000 0.480 117 I N -0.101 120.592 120.570 0.204 0.000 2.163 117 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 117 I C 2.542 178.687 176.117 0.048 0.000 1.085 117 I CA 1.710 63.096 61.300 0.142 0.000 1.347 117 I CB -0.538 37.453 38.000 -0.014 0.000 1.044 117 I HN 0.202 nan 8.210 nan 0.000 0.408 118 E N 0.813 120.866 120.200 -0.246 0.000 2.058 118 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 118 E C 2.194 178.660 176.600 -0.224 0.000 0.997 118 E CA 1.697 57.779 56.400 -0.530 0.000 0.801 118 E CB -0.292 28.738 29.700 -1.117 0.000 0.746 118 E HN 0.608 nan 8.360 nan 0.000 0.450 119 W N 0.246 121.341 121.300 -0.342 0.000 2.355 119 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 119 W C 1.441 177.740 176.519 -0.367 0.000 1.206 119 W CA 1.058 58.164 57.345 -0.397 0.000 1.284 119 W CB -0.396 28.735 29.460 -0.549 0.000 1.145 119 W HN 0.120 nan 8.180 nan 0.000 0.502 120 F N 0.924 120.893 119.950 0.031 0.000 2.456 120 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 120 F C 2.648 178.396 175.800 -0.087 0.000 1.104 120 F CA 1.430 59.410 58.000 -0.033 0.000 1.435 120 F CB -1.261 37.819 39.000 0.134 0.000 1.078 120 F HN -0.109 nan 8.300 nan 0.000 0.546 121 A N 0.250 123.115 122.820 0.074 0.000 1.902 121 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 121 A C 2.117 179.642 177.584 -0.099 0.000 1.181 121 A CA 1.917 53.967 52.037 0.021 0.000 0.623 121 A CB -0.656 18.358 19.000 0.024 0.000 0.818 121 A HN 0.436 nan 8.150 nan 0.000 0.443 122 E N -0.439 119.625 120.200 -0.227 0.000 2.107 122 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 122 E C 1.797 178.168 176.600 -0.381 0.000 0.982 122 E CA 0.909 57.117 56.400 -0.321 0.000 0.809 122 E CB -0.122 29.320 29.700 -0.430 0.000 0.756 122 E HN 0.496 nan 8.360 nan 0.000 0.459 123 E N 0.724 120.648 120.200 -0.460 0.000 2.268 123 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 123 E C 1.995 178.480 176.600 -0.192 0.000 0.995 123 E CA 0.710 56.891 56.400 -0.366 0.000 0.836 123 E CB -0.091 29.470 29.700 -0.233 0.000 0.763 123 E HN 0.247 nan 8.360 nan 0.000 0.491 124 A N 1.515 124.267 122.820 -0.114 0.000 1.978 124 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 124 A C 1.948 179.439 177.584 -0.155 0.000 1.170 124 A CA 1.344 53.328 52.037 -0.088 0.000 0.636 124 A CB -0.250 18.715 19.000 -0.057 0.000 0.810 124 A HN 0.102 nan 8.150 nan 0.000 0.448 125 K N -1.011 119.278 120.400 -0.185 0.000 2.487 125 K HA 0.079 4.398 4.320 -0.000 0.000 0.192 125 K C 0.694 177.109 176.600 -0.307 0.000 1.027 125 K CA 0.402 56.577 56.287 -0.188 0.000 1.054 125 K CB 0.154 32.569 32.500 -0.142 0.000 0.824 125 K HN 0.354 nan 8.250 nan 0.000 0.510 126 R N 0.675 120.907 120.500 -0.447 0.000 2.662 126 R HA 0.153 4.492 4.340 -0.000 0.000 0.396 126 R C -0.602 175.133 176.300 -0.942 0.000 1.096 126 R CA -0.174 55.370 56.100 -0.926 0.000 1.081 126 R CB 1.067 30.988 30.300 -0.631 0.000 1.382 126 R HN -0.141 nan 8.270 nan 0.000 0.580 127 V N 2.868 122.475 119.914 -0.512 0.000 2.302 127 V HA 0.043 4.163 4.120 -0.000 0.000 0.244 127 V C -0.494 175.480 176.094 -0.200 0.000 1.160 127 V CA 0.106 62.248 62.300 -0.264 0.000 1.127 127 V CB -0.809 30.946 31.823 -0.114 0.000 1.253 127 V HN 0.164 nan 8.190 nan 0.000 0.496 128 Y N 2.746 123.047 120.300 0.002 0.000 2.313 128 Y HA 0.639 5.189 4.550 -0.000 0.000 0.332 128 Y C 1.017 176.926 175.900 0.015 0.000 1.071 128 Y CA -0.427 57.674 58.100 0.001 0.000 1.169 128 Y CB 1.130 39.587 38.460 -0.005 0.000 1.192 128 Y HN 0.579 nan 8.280 nan 0.000 0.487 129 G N 1.584 110.488 108.800 0.175 0.000 2.531 129 G HA2 0.449 4.409 3.960 -0.000 0.000 0.281 129 G HA3 0.449 4.409 3.960 -0.000 0.000 0.281 129 G C -0.867 174.090 174.900 0.094 0.000 1.382 129 G CA -0.675 44.493 45.100 0.114 0.000 1.045 129 G HN 0.542 nan 8.290 nan 0.000 0.533 130 D N -1.155 119.287 120.400 0.070 0.000 2.581 130 D HA 0.490 5.130 4.640 -0.000 0.000 0.232 130 D C -0.505 175.822 176.300 0.044 0.000 1.143 130 D CA -0.214 53.815 54.000 0.048 0.000 0.881 130 D CB 2.003 42.831 40.800 0.047 0.000 1.500 130 D HN 0.545 nan 8.370 nan 0.000 0.458 131 T N -1.819 112.752 114.554 0.028 0.000 2.856 131 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 131 T C -0.245 174.472 174.700 0.028 0.000 1.008 131 T CA -0.682 61.436 62.100 0.031 0.000 0.997 131 T CB 0.898 69.775 68.868 0.015 0.000 0.992 131 T HN 0.301 nan 8.240 nan 0.000 0.454 132 I N 2.917 123.512 120.570 0.040 0.000 2.498 132 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 132 I C -2.541 173.598 176.117 0.036 0.000 1.032 132 I CA -2.901 58.417 61.300 0.030 0.000 1.073 132 I CB 2.528 40.540 38.000 0.019 0.000 1.251 132 I HN 0.447 nan 8.210 nan 0.000 0.426 133 P HA 0.118 nan 4.420 nan 0.000 0.267 133 P C -0.620 176.703 177.300 0.040 0.000 1.205 133 P CA -0.160 62.958 63.100 0.030 0.000 0.765 133 P CB 0.606 32.318 31.700 0.019 0.000 0.828 134 A N 5.667 128.520 122.820 0.055 0.000 2.331 134 A HA 0.421 4.741 4.320 -0.000 0.000 0.283 134 A C -1.169 176.446 177.584 0.051 0.000 1.142 134 A CA -1.015 51.063 52.037 0.067 0.000 0.812 134 A CB -0.350 18.703 19.000 0.089 0.000 1.074 134 A HN 0.419 nan 8.150 nan 0.000 0.497 135 P HA -0.041 nan 4.420 nan 0.000 0.225 135 P C -0.057 177.262 177.300 0.033 0.000 1.148 135 P CA 1.114 64.234 63.100 0.033 0.000 0.779 135 P CB 0.268 31.985 31.700 0.028 0.000 0.780 136 Q N 0.274 120.099 119.800 0.042 0.000 2.312 136 Q HA 0.251 4.591 4.340 -0.000 0.000 0.263 136 Q C -0.259 175.765 176.000 0.039 0.000 0.995 136 Q CA -0.644 55.179 55.803 0.033 0.000 0.853 136 Q CB 1.114 29.870 28.738 0.030 0.000 1.300 136 Q HN 0.138 nan 8.270 nan 0.000 0.448 137 N N -0.029 118.686 118.700 0.024 0.000 2.395 137 N HA 0.244 4.984 4.740 -0.000 0.000 0.246 137 N C 0.923 176.427 175.510 -0.011 0.000 1.246 137 N CA 1.214 54.278 53.050 0.022 0.000 0.879 137 N CB 0.292 38.779 38.487 0.000 0.000 1.098 137 N HN 0.857 nan 8.380 nan 0.000 0.444 138 G N -0.233 108.553 108.800 -0.024 0.000 2.159 138 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 138 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 138 G C -0.269 174.599 174.900 -0.053 0.000 0.977 138 G CA -0.040 44.901 45.100 -0.265 0.000 0.652 138 G HN 0.568 nan 8.290 nan 0.000 0.531 139 Q N -0.914 118.981 119.800 0.158 0.000 2.397 139 Q HA 0.704 5.044 4.340 -0.000 0.000 0.275 139 Q C -0.606 175.518 176.000 0.207 0.000 1.090 139 Q CA -1.063 54.851 55.803 0.186 0.000 0.809 139 Q CB 1.826 30.625 28.738 0.100 0.000 1.362 139 Q HN 0.118 nan 8.270 nan 0.000 0.431 140 R N 1.770 122.365 120.500 0.158 0.000 2.513 140 R HA 0.539 4.879 4.340 -0.000 0.000 0.301 140 R C -1.191 175.163 176.300 0.090 0.000 0.968 140 R CA -0.573 55.583 56.100 0.093 0.000 0.872 140 R CB 1.138 31.451 30.300 0.021 0.000 1.177 140 R HN 0.572 nan 8.270 nan 0.000 0.444 141 L N 2.330 123.619 121.223 0.110 0.000 2.282 141 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 141 L C 0.150 177.102 176.870 0.136 0.000 1.033 141 L CA -0.533 54.412 54.840 0.175 0.000 0.807 141 L CB 1.759 43.966 42.059 0.248 0.000 1.209 141 L HN 0.405 nan 8.230 nan 0.000 0.423 142 T N 1.994 116.635 114.554 0.146 0.000 2.893 142 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 142 T C -0.497 174.298 174.700 0.159 0.000 1.028 142 T CA -0.523 61.643 62.100 0.110 0.000 0.995 142 T CB 2.659 71.561 68.868 0.057 0.000 1.051 142 T HN 0.215 nan 8.240 nan 0.000 0.470 143 V N 3.812 123.799 119.914 0.121 0.000 2.531 143 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 143 V C -0.187 175.959 176.094 0.088 0.000 1.034 143 V CA -0.878 61.495 62.300 0.122 0.000 0.865 143 V CB 1.243 33.130 31.823 0.108 0.000 0.995 143 V HN 0.856 nan 8.190 nan 0.000 0.424 144 I N 2.181 122.798 120.570 0.078 0.000 3.023 144 I HA 0.828 4.997 4.170 -0.000 0.000 0.312 144 I C -0.551 175.602 176.117 0.061 0.000 1.056 144 I CA -1.194 60.144 61.300 0.062 0.000 1.033 144 I CB 2.413 40.440 38.000 0.044 0.000 1.233 144 I HN 0.450 nan 8.210 nan 0.000 0.462 145 R N 2.002 122.533 120.500 0.052 0.000 2.575 145 R HA 0.578 4.918 4.340 -0.000 0.000 0.293 145 R C -1.416 174.907 176.300 0.038 0.000 0.983 145 R CA -0.708 55.422 56.100 0.051 0.000 0.887 145 R CB 2.439 32.773 30.300 0.056 0.000 1.184 145 R HN 0.666 nan 8.270 nan 0.000 0.445 146 Q N 2.180 122.005 119.800 0.041 0.000 2.421 146 Q HA 0.422 4.762 4.340 -0.000 0.000 0.280 146 Q C -2.593 173.437 176.000 0.050 0.000 1.085 146 Q CA -2.503 53.321 55.803 0.035 0.000 0.807 146 Q CB 2.913 31.669 28.738 0.030 0.000 1.405 146 Q HN 0.305 nan 8.270 nan 0.000 0.419 147 P HA -0.089 nan 4.420 nan 0.000 0.264 147 P C 0.596 177.944 177.300 0.081 0.000 1.183 147 P CA 0.228 63.378 63.100 0.084 0.000 0.763 147 P CB 0.717 32.471 31.700 0.090 0.000 0.807 148 V N 2.296 122.269 119.914 0.098 0.000 2.392 148 V HA -0.092 4.027 4.120 -0.000 0.000 0.249 148 V C 1.610 177.748 176.094 0.074 0.000 1.059 148 V CA 2.745 65.092 62.300 0.077 0.000 1.051 148 V CB -1.469 30.399 31.823 0.076 0.000 0.658 148 V HN 1.084 nan 8.190 nan 0.000 0.455 149 G N -1.449 107.406 108.800 0.093 0.000 2.225 149 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.203 149 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.203 149 G C -0.726 174.222 174.900 0.079 0.000 1.335 149 G CA -0.323 44.823 45.100 0.077 0.000 1.183 149 G HN 0.197 nan 8.290 nan 0.000 0.488 150 V N 2.195 122.142 119.914 0.055 0.000 2.508 150 V HA 0.537 4.657 4.120 -0.000 0.000 0.281 150 V C 1.063 177.191 176.094 0.057 0.000 1.041 150 V CA 0.886 63.210 62.300 0.040 0.000 1.016 150 V CB 0.412 32.246 31.823 0.019 0.000 0.984 150 V HN 1.363 nan 8.190 nan 0.000 0.478 151 T N 2.246 116.839 114.554 0.066 0.000 2.916 151 T HA 0.879 5.229 4.350 -0.000 0.000 0.292 151 T C -0.575 174.170 174.700 0.074 0.000 1.055 151 T CA -0.504 61.659 62.100 0.105 0.000 1.009 151 T CB 2.196 71.192 68.868 0.214 0.000 1.118 151 T HN 1.046 nan 8.240 nan 0.000 0.497 152 A N 0.774 123.649 122.820 0.092 0.000 2.374 152 A HA 0.906 5.226 4.320 -0.000 0.000 0.305 152 A C -0.364 177.280 177.584 0.101 0.000 1.053 152 A CA -0.787 51.293 52.037 0.072 0.000 0.726 152 A CB 1.245 20.278 19.000 0.056 0.000 1.229 152 A HN 1.580 nan 8.150 nan 0.000 0.431 153 A N 2.241 125.113 122.820 0.087 0.000 2.355 153 A HA 0.793 5.113 4.320 -0.000 0.000 0.317 153 A C -0.828 176.821 177.584 0.108 0.000 1.094 153 A CA -0.374 51.724 52.037 0.101 0.000 0.764 153 A CB 0.603 19.645 19.000 0.069 0.000 1.230 153 A HN 0.759 nan 8.150 nan 0.000 0.448 154 I N 2.794 123.460 120.570 0.160 0.000 2.410 154 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 154 I C 0.101 176.277 176.117 0.097 0.000 1.009 154 I CA -0.295 61.124 61.300 0.200 0.000 1.111 154 I CB 2.221 40.445 38.000 0.374 0.000 1.262 154 I HN 0.766 nan 8.210 nan 0.000 0.443 155 T N 3.658 118.235 114.554 0.039 0.000 2.932 155 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 155 T C -2.780 171.897 174.700 -0.038 0.000 1.039 155 T CA -2.069 60.000 62.100 -0.051 0.000 1.024 155 T CB 2.299 71.161 68.868 -0.010 0.000 1.090 155 T HN 0.198 nan 8.240 nan 0.000 0.496 156 P HA 0.352 nan 4.420 nan 0.000 0.289 156 P C 0.768 178.034 177.300 -0.057 0.000 1.300 156 P CA -0.978 62.042 63.100 -0.134 0.000 0.828 156 P CB 0.944 32.453 31.700 -0.317 0.000 1.235 157 W N 0.821 122.147 121.300 0.044 0.000 2.863 157 W HA -0.015 4.645 4.660 -0.000 0.000 0.258 157 W C 0.707 177.223 176.519 -0.005 0.000 1.298 157 W CA 0.656 58.017 57.345 0.027 0.000 1.451 157 W CB -1.836 27.635 29.460 0.019 0.000 1.107 157 W HN 0.237 nan 8.180 nan 0.000 0.641 158 N N 1.521 119.952 118.700 -0.448 0.000 2.331 158 N HA -0.148 4.592 4.740 -0.000 0.000 0.180 158 N C -0.235 174.971 175.510 -0.506 0.000 1.019 158 N CA 0.769 53.570 53.050 -0.416 0.000 0.881 158 N CB -1.143 36.938 38.487 -0.676 0.000 0.972 158 N HN 0.056 nan 8.380 nan 0.000 0.435 159 F N -0.226 119.691 119.950 -0.055 0.000 2.660 159 F HA 0.412 4.939 4.527 -0.000 0.000 0.352 159 F C -1.935 173.879 175.800 0.023 0.000 1.257 159 F CA -2.076 55.931 58.000 0.010 0.000 1.200 159 F CB 2.226 41.236 39.000 0.017 0.000 1.473 159 F HN -0.131 nan 8.300 nan 0.000 0.561 160 P HA -0.016 nan 4.420 nan 0.000 0.233 160 P C 1.047 178.420 177.300 0.120 0.000 1.167 160 P CA 0.860 64.035 63.100 0.125 0.000 0.770 160 P CB 0.462 32.233 31.700 0.118 0.000 0.837 161 A N 0.072 122.977 122.820 0.141 0.000 1.944 161 A HA 0.410 4.730 4.320 -0.000 0.000 0.209 161 A C 2.262 179.893 177.584 0.078 0.000 1.328 161 A CA 0.900 53.002 52.037 0.108 0.000 0.693 161 A CB -1.224 17.841 19.000 0.108 0.000 0.994 161 A HN 0.102 nan 8.150 nan 0.000 0.485 162 A N -0.579 122.319 122.820 0.131 0.000 1.972 162 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 162 A C 2.049 179.547 177.584 -0.144 0.000 1.169 162 A CA 1.907 53.946 52.037 0.002 0.000 0.635 162 A CB -0.516 18.559 19.000 0.126 0.000 0.810 162 A HN 0.392 nan 8.150 nan 0.000 0.446 163 M N -0.514 119.061 119.600 -0.041 0.000 2.374 163 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 163 M C 1.910 178.147 176.300 -0.104 0.000 1.067 163 M CA 0.907 56.144 55.300 -0.105 0.000 1.103 163 M CB -1.131 31.439 32.600 -0.049 0.000 1.402 163 M HN 0.432 nan 8.290 nan 0.000 0.444 164 I N -0.088 120.453 120.570 -0.049 0.000 2.333 164 I HA -0.206 3.964 4.170 -0.000 0.000 0.246 164 I C 2.371 178.464 176.117 -0.041 0.000 1.106 164 I CA 1.659 62.952 61.300 -0.013 0.000 1.411 164 I CB -0.479 37.552 38.000 0.053 0.000 1.082 164 I HN 0.341 nan 8.210 nan 0.000 0.420 165 T N -1.659 112.839 114.554 -0.092 0.000 3.023 165 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 165 T C 1.925 176.510 174.700 -0.191 0.000 1.093 165 T CA 0.550 62.587 62.100 -0.106 0.000 1.129 165 T CB -0.274 68.523 68.868 -0.118 0.000 0.899 165 T HN 0.223 nan 8.240 nan 0.000 0.491 166 R N 0.974 121.207 120.500 -0.445 0.000 2.189 166 R HA 0.117 4.457 4.340 -0.000 0.000 0.223 166 R C 2.367 178.498 176.300 -0.280 0.000 1.092 166 R CA 1.151 56.883 56.100 -0.613 0.000 0.989 166 R CB -0.014 29.792 30.300 -0.823 0.000 0.876 166 R HN 0.472 nan 8.270 nan 0.000 0.457 167 K N -0.795 119.492 120.400 -0.188 0.000 2.262 167 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 167 K C 1.976 178.403 176.600 -0.288 0.000 1.058 167 K CA 0.678 56.885 56.287 -0.133 0.000 0.974 167 K CB 0.191 32.687 32.500 -0.006 0.000 0.910 167 K HN 0.018 nan 8.250 nan 0.000 0.484 168 A N 1.723 124.458 122.820 -0.142 0.000 1.929 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 168 A C 2.349 179.893 177.584 -0.066 0.000 1.176 168 A CA 1.643 53.632 52.037 -0.081 0.000 0.628 168 A CB -0.594 18.483 19.000 0.127 0.000 0.816 168 A HN 0.283 nan 8.150 nan 0.000 0.444 169 A N 0.509 123.315 122.820 -0.023 0.000 1.855 169 A HA -0.031 4.288 4.320 -0.000 0.000 0.215 169 A C 0.459 177.938 177.584 -0.174 0.000 1.191 169 A CA 1.681 53.769 52.037 0.084 0.000 0.613 169 A CB -1.433 17.722 19.000 0.258 0.000 0.829 169 A HN 0.502 nan 8.150 nan 0.000 0.442 170 P HA -0.097 nan 4.420 nan 0.000 0.217 170 P C 1.634 178.565 177.300 -0.614 0.000 1.151 170 P CA 1.881 64.392 63.100 -0.982 0.000 0.828 170 P CB -0.151 30.750 31.700 -1.332 0.000 0.788 171 A N 0.112 122.371 122.820 -0.935 0.000 1.865 171 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 171 A C 2.280 179.775 177.584 -0.149 0.000 1.191 171 A CA 1.687 53.272 52.037 -0.753 0.000 0.623 171 A CB -1.652 16.897 19.000 -0.752 0.000 0.826 171 A HN 0.081 nan 8.150 nan 0.000 0.444 172 L N -0.398 120.797 121.223 -0.047 0.000 2.056 172 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 172 L C 3.014 180.106 176.870 0.371 0.000 1.078 172 L CA 1.873 56.871 54.840 0.263 0.000 0.749 172 L CB -0.928 41.236 42.059 0.176 0.000 0.901 172 L HN 0.399 nan 8.230 nan 0.000 0.433 173 A N -0.632 122.292 122.820 0.174 0.000 1.940 173 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 173 A C 2.416 180.031 177.584 0.051 0.000 1.176 173 A CA 1.819 53.931 52.037 0.125 0.000 0.631 173 A CB -0.909 18.180 19.000 0.149 0.000 0.814 173 A HN 0.397 nan 8.150 nan 0.000 0.446 174 A N -2.082 120.771 122.820 0.054 0.000 2.121 174 A HA 0.349 4.669 4.320 -0.000 0.000 0.218 174 A C 1.938 179.544 177.584 0.037 0.000 1.154 174 A CA 1.509 53.578 52.037 0.052 0.000 0.679 174 A CB -0.850 18.211 19.000 0.101 0.000 0.795 174 A HN 1.976 nan 8.150 nan 0.000 0.458 175 G N -2.638 106.205 108.800 0.071 0.000 2.144 175 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 175 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 175 G C 0.161 175.239 174.900 0.295 0.000 0.988 175 G CA -0.062 45.065 45.100 0.045 0.000 0.659 175 G HN 0.597 nan 8.290 nan 0.000 0.522 176 C N 1.225 120.694 119.300 0.282 0.000 2.422 176 C HA 0.844 5.304 4.460 -0.000 0.000 0.364 176 C C 1.298 176.388 174.990 0.166 0.000 1.251 176 C CA 0.409 59.551 59.018 0.207 0.000 2.441 176 C CB 0.955 28.780 27.740 0.142 0.000 2.393 176 C HN 0.845 nan 8.230 nan 0.000 0.606 177 T N 0.049 114.630 114.554 0.045 0.000 2.944 177 T HA 0.703 5.052 4.350 -0.000 0.000 0.284 177 T C -0.744 173.909 174.700 -0.079 0.000 1.010 177 T CA -0.615 61.419 62.100 -0.109 0.000 1.025 177 T CB 1.343 70.151 68.868 -0.100 0.000 1.079 177 T HN 0.764 nan 8.240 nan 0.000 0.516 178 M N 1.909 121.433 119.600 -0.128 0.000 2.371 178 M HA 0.568 5.048 4.480 -0.000 0.000 0.287 178 M C -2.126 174.124 176.300 -0.084 0.000 1.149 178 M CA -0.886 54.367 55.300 -0.079 0.000 0.929 178 M CB 1.783 34.329 32.600 -0.089 0.000 1.683 178 M HN 0.685 nan 8.290 nan 0.000 0.470 179 I N 4.888 125.433 120.570 -0.041 0.000 2.339 179 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 179 I C -0.793 175.320 176.117 -0.008 0.000 0.994 179 I CA -1.025 60.251 61.300 -0.039 0.000 1.191 179 I CB 1.611 39.594 38.000 -0.029 0.000 1.343 179 I HN 0.349 nan 8.210 nan 0.000 0.458 180 V N 6.856 126.765 119.914 -0.009 0.000 2.394 180 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 180 V C 0.276 176.391 176.094 0.034 0.000 1.031 180 V CA -0.664 61.650 62.300 0.023 0.000 0.881 180 V CB 1.466 33.307 31.823 0.030 0.000 0.982 180 V HN 0.686 nan 8.190 nan 0.000 0.451 181 R N 7.064 127.597 120.500 0.056 0.000 2.239 181 R HA 0.429 4.769 4.340 -0.000 0.000 0.332 181 R C -2.655 173.694 176.300 0.083 0.000 0.988 181 R CA -1.683 54.458 56.100 0.067 0.000 0.859 181 R CB 1.860 32.204 30.300 0.073 0.000 1.148 181 R HN 0.472 nan 8.270 nan 0.000 0.482 182 P HA 0.152 nan 4.420 nan 0.000 0.278 182 P C -0.897 176.469 177.300 0.111 0.000 1.266 182 P CA -0.478 62.678 63.100 0.094 0.000 0.807 182 P CB 0.771 32.529 31.700 0.097 0.000 1.094 183 A N 1.223 124.123 122.820 0.133 0.000 2.520 183 A HA 0.035 4.355 4.320 -0.000 0.000 0.245 183 A C 1.153 178.822 177.584 0.142 0.000 1.072 183 A CA 0.053 52.195 52.037 0.175 0.000 0.761 183 A CB -0.752 18.413 19.000 0.276 0.000 1.004 183 A HN 0.486 nan 8.150 nan 0.000 0.499 184 D N 1.892 122.364 120.400 0.119 0.000 2.172 184 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 184 D C 1.717 178.053 176.300 0.060 0.000 0.999 184 D CA 1.586 55.632 54.000 0.078 0.000 0.856 184 D CB -0.152 40.683 40.800 0.058 0.000 0.934 184 D HN 0.626 nan 8.370 nan 0.000 0.453 185 L N -0.241 121.018 121.223 0.060 0.000 2.131 185 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 185 L C 1.148 178.047 176.870 0.048 0.000 1.092 185 L CA 1.404 56.246 54.840 0.004 0.000 0.759 185 L CB -0.205 41.784 42.059 -0.116 0.000 0.903 185 L HN 0.113 nan 8.230 nan 0.000 0.435 186 T N -5.006 109.616 114.554 0.115 0.000 3.732 186 T HA 0.282 4.631 4.350 -0.000 0.000 0.234 186 T C -2.081 172.684 174.700 0.109 0.000 1.146 186 T CA -1.067 61.102 62.100 0.116 0.000 1.454 186 T CB 0.723 69.691 68.868 0.167 0.000 0.910 186 T HN -0.058 nan 8.240 nan 0.000 0.640 187 P HA 0.240 nan 4.420 nan 0.000 0.239 187 P C 1.471 178.829 177.300 0.096 0.000 1.188 187 P CA -0.089 63.069 63.100 0.096 0.000 0.794 187 P CB 0.283 32.035 31.700 0.088 0.000 0.937 188 L N -0.576 120.695 121.223 0.080 0.000 2.156 188 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 188 L C 2.461 179.380 176.870 0.082 0.000 1.095 188 L CA 1.531 56.414 54.840 0.071 0.000 0.770 188 L CB -1.684 40.402 42.059 0.045 0.000 0.914 188 L HN -0.025 nan 8.230 nan 0.000 0.439 189 T N 0.260 114.866 114.554 0.086 0.000 2.684 189 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 189 T C 2.099 176.870 174.700 0.119 0.000 1.036 189 T CA 1.475 63.631 62.100 0.093 0.000 1.148 189 T CB -0.260 68.662 68.868 0.092 0.000 0.863 189 T HN 0.453 nan 8.240 nan 0.000 0.436 190 A N 1.388 124.284 122.820 0.127 0.000 1.892 190 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 190 A C 2.325 180.025 177.584 0.194 0.000 1.188 190 A CA 1.511 53.638 52.037 0.150 0.000 0.631 190 A CB -0.975 18.102 19.000 0.129 0.000 0.822 190 A HN 0.500 nan 8.150 nan 0.000 0.447 191 L N -0.929 120.413 121.223 0.199 0.000 2.046 191 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 191 L C 3.111 180.134 176.870 0.256 0.000 1.077 191 L CA 1.060 56.075 54.840 0.291 0.000 0.747 191 L CB -0.694 41.511 42.059 0.244 0.000 0.896 191 L HN 0.443 nan 8.230 nan 0.000 0.432 192 A N 0.387 123.297 122.820 0.149 0.000 1.908 192 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 192 A C 2.282 179.989 177.584 0.205 0.000 1.181 192 A CA 1.545 53.656 52.037 0.122 0.000 0.627 192 A CB -0.780 18.268 19.000 0.079 0.000 0.818 192 A HN 0.363 nan 8.150 nan 0.000 0.445 193 L N -0.795 120.571 121.223 0.238 0.000 2.079 193 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 193 L C 2.793 179.939 176.870 0.461 0.000 1.081 193 L CA 1.128 56.180 54.840 0.354 0.000 0.752 193 L CB -0.786 41.461 42.059 0.314 0.000 0.896 193 L HN 0.517 nan 8.230 nan 0.000 0.433 194 G N -0.695 108.315 108.800 0.350 0.000 2.422 194 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 194 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 194 G C 1.614 176.733 174.900 0.365 0.000 1.140 194 G CA 0.655 45.916 45.100 0.270 0.000 0.775 194 G HN 0.168 nan 8.290 nan 0.000 0.545 195 V N 1.024 121.218 119.914 0.467 0.000 2.287 195 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 195 V C 2.899 179.129 176.094 0.227 0.000 1.053 195 V CA 1.660 64.169 62.300 0.349 0.000 1.027 195 V CB -0.396 31.486 31.823 0.098 0.000 0.646 195 V HN 0.363 nan 8.190 nan 0.000 0.447 196 L N -0.294 121.078 121.223 0.247 0.000 2.217 196 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 196 L C 2.667 179.647 176.870 0.183 0.000 1.107 196 L CA 1.139 56.143 54.840 0.272 0.000 0.783 196 L CB -0.767 41.516 42.059 0.372 0.000 0.919 196 L HN 0.354 nan 8.230 nan 0.000 0.442 197 A N 0.157 122.939 122.820 -0.063 0.000 1.902 197 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 197 A C 2.275 179.638 177.584 -0.368 0.000 1.181 197 A CA 1.886 53.454 52.037 -0.780 0.000 0.623 197 A CB -0.460 17.969 19.000 -0.953 0.000 0.818 197 A HN 0.467 nan 8.150 nan 0.000 0.443 198 E N -0.186 119.926 120.200 -0.147 0.000 2.031 198 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 198 E C 2.055 178.645 176.600 -0.017 0.000 0.994 198 E CA 1.592 57.953 56.400 -0.067 0.000 0.800 198 E CB -0.178 29.562 29.700 0.066 0.000 0.752 198 E HN 0.562 nan 8.360 nan 0.000 0.447 199 K N -0.160 120.263 120.400 0.038 0.000 2.218 199 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 199 K C 1.787 178.416 176.600 0.050 0.000 1.046 199 K CA 1.160 57.479 56.287 0.054 0.000 0.933 199 K CB -0.152 32.397 32.500 0.082 0.000 0.728 199 K HN 0.210 nan 8.250 nan 0.000 0.454 200 A N -0.180 122.660 122.820 0.034 0.000 2.119 200 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 200 A C 1.349 178.954 177.584 0.036 0.000 1.153 200 A CA 1.046 53.121 52.037 0.064 0.000 0.692 200 A CB -0.382 18.677 19.000 0.097 0.000 0.799 200 A HN 0.517 nan 8.150 nan 0.000 0.458 201 G N -1.073 107.720 108.800 -0.011 0.000 2.130 201 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 201 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 201 G C 0.005 174.886 174.900 -0.032 0.000 0.999 201 G CA -0.011 45.088 45.100 -0.001 0.000 0.686 201 G HN 0.424 nan 8.290 nan 0.000 0.515 202 I N 1.903 122.381 120.570 -0.155 0.000 2.517 202 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 202 I C -1.393 174.566 176.117 -0.263 0.000 1.106 202 I CA -1.622 59.498 61.300 -0.300 0.000 1.402 202 I CB 0.764 38.447 38.000 -0.528 0.000 1.399 202 I HN -0.049 nan 8.210 nan 0.000 0.535 203 P HA 0.117 nan 4.420 nan 0.000 0.274 203 P C -0.590 176.586 177.300 -0.208 0.000 1.231 203 P CA -0.481 62.529 63.100 -0.150 0.000 0.790 203 P CB 0.595 32.267 31.700 -0.047 0.000 0.951 204 A N 2.345 125.076 122.820 -0.148 0.000 2.592 204 A HA 0.282 4.602 4.320 -0.000 0.000 0.250 204 A C 1.620 179.105 177.584 -0.167 0.000 1.017 204 A CA 1.040 52.985 52.037 -0.153 0.000 0.794 204 A CB -1.754 17.186 19.000 -0.101 0.000 0.917 204 A HN 0.931 nan 8.150 nan 0.000 0.515 205 G N 1.194 109.874 108.800 -0.200 0.000 2.234 205 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 205 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 205 G C 0.993 175.757 174.900 -0.227 0.000 0.987 205 G CA 0.750 45.740 45.100 -0.185 0.000 0.625 205 G HN 1.298 nan 8.290 nan 0.000 0.532 206 V N -0.116 119.606 119.914 -0.320 0.000 2.270 206 V HA 0.211 4.330 4.120 -0.000 0.000 0.245 206 V C 1.393 177.212 176.094 -0.458 0.000 1.043 206 V CA 1.960 63.968 62.300 -0.486 0.000 1.014 206 V CB -0.204 31.102 31.823 -0.861 0.000 0.645 206 V HN 0.423 nan 8.190 nan 0.000 0.447 207 L N 0.812 121.769 121.223 -0.445 0.000 2.296 207 L HA 0.483 4.823 4.340 -0.000 0.000 0.286 207 L C -0.505 176.189 176.870 -0.293 0.000 1.023 207 L CA 0.250 54.879 54.840 -0.351 0.000 0.812 207 L CB 1.345 43.159 42.059 -0.409 0.000 1.223 207 L HN 0.298 nan 8.230 nan 0.000 0.421 208 Q N 5.389 125.057 119.800 -0.221 0.000 2.375 208 Q HA 0.622 4.962 4.340 -0.000 0.000 0.271 208 Q C -1.382 174.533 176.000 -0.143 0.000 1.074 208 Q CA -0.609 55.070 55.803 -0.208 0.000 0.808 208 Q CB 3.035 31.669 28.738 -0.173 0.000 1.327 208 Q HN 0.565 nan 8.270 nan 0.000 0.441 209 I N 2.368 122.850 120.570 -0.146 0.000 2.439 209 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 209 I C -0.608 175.487 176.117 -0.037 0.000 1.023 209 I CA -1.008 60.257 61.300 -0.058 0.000 1.100 209 I CB 1.708 39.703 38.000 -0.010 0.000 1.238 209 I HN 0.339 nan 8.210 nan 0.000 0.445 210 V N 2.421 122.330 119.914 -0.007 0.000 2.628 210 V HA 0.867 4.987 4.120 -0.000 0.000 0.306 210 V C -0.035 176.080 176.094 0.034 0.000 1.045 210 V CA -0.301 62.002 62.300 0.005 0.000 0.905 210 V CB 1.590 33.409 31.823 -0.006 0.000 0.997 210 V HN 0.758 nan 8.190 nan 0.000 0.436 211 T N 0.720 115.299 114.554 0.042 0.000 2.908 211 T HA 1.010 5.360 4.350 -0.000 0.000 0.290 211 T C 0.162 174.889 174.700 0.044 0.000 1.034 211 T CA -0.064 62.068 62.100 0.053 0.000 1.010 211 T CB 1.465 70.372 68.868 0.065 0.000 1.068 211 T HN 2.338 nan 8.240 nan 0.000 0.481 212 G N 1.115 109.942 108.800 0.046 0.000 2.350 212 G HA2 0.303 4.263 3.960 -0.000 0.000 0.282 212 G HA3 0.303 4.263 3.960 -0.000 0.000 0.282 212 G C -1.677 173.248 174.900 0.041 0.000 1.314 212 G CA -1.187 43.936 45.100 0.038 0.000 0.915 212 G HN 0.717 nan 8.290 nan 0.000 0.499 213 K N 0.933 121.353 120.400 0.033 0.000 2.447 213 K HA 0.450 4.770 4.320 -0.000 0.000 0.281 213 K C 1.555 178.177 176.600 0.037 0.000 1.031 213 K CA 0.513 56.820 56.287 0.032 0.000 1.019 213 K CB 0.934 33.448 32.500 0.023 0.000 0.918 213 K HN 0.881 nan 8.250 nan 0.000 0.476 214 A N 4.385 127.233 122.820 0.047 0.000 1.865 214 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 214 A C 2.268 179.870 177.584 0.030 0.000 1.191 214 A CA 1.976 54.045 52.037 0.053 0.000 0.623 214 A CB -0.322 18.722 19.000 0.073 0.000 0.826 214 A HN 0.807 nan 8.150 nan 0.000 0.444 215 R N -0.569 119.943 120.500 0.020 0.000 2.075 215 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 215 R C 1.965 178.266 176.300 0.003 0.000 1.126 215 R CA 1.841 57.944 56.100 0.004 0.000 0.963 215 R CB -0.231 30.071 30.300 0.003 0.000 0.858 215 R HN 0.495 nan 8.270 nan 0.000 0.435 216 E N 0.430 120.636 120.200 0.009 0.000 2.072 216 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 216 E C 1.872 178.477 176.600 0.007 0.000 0.985 216 E CA 1.377 57.781 56.400 0.007 0.000 0.801 216 E CB -0.058 29.648 29.700 0.009 0.000 0.750 216 E HN 0.389 nan 8.360 nan 0.000 0.452 217 I N 0.038 120.617 120.570 0.014 0.000 2.286 217 I HA -0.134 4.035 4.170 -0.000 0.000 0.245 217 I C 2.307 178.432 176.117 0.013 0.000 1.104 217 I CA 1.121 62.431 61.300 0.016 0.000 1.397 217 I CB -0.509 37.507 38.000 0.026 0.000 1.072 217 I HN 0.190 nan 8.210 nan 0.000 0.417 218 G N 0.632 109.439 108.800 0.012 0.000 2.422 218 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 218 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 218 G C 1.865 176.757 174.900 -0.014 0.000 1.146 218 G CA 0.836 45.935 45.100 -0.002 0.000 0.769 218 G HN 0.480 nan 8.290 nan 0.000 0.547 219 A N 0.702 123.515 122.820 -0.012 0.000 1.902 219 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 219 A C 2.192 179.771 177.584 -0.009 0.000 1.181 219 A CA 2.238 54.266 52.037 -0.014 0.000 0.623 219 A CB -0.388 18.606 19.000 -0.011 0.000 0.818 219 A HN 0.385 nan 8.150 nan 0.000 0.443 220 E N 0.311 120.509 120.200 -0.003 0.000 2.047 220 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 220 E C 1.843 178.443 176.600 -0.000 0.000 0.987 220 E CA 1.213 57.612 56.400 -0.002 0.000 0.799 220 E CB -0.458 29.243 29.700 0.000 0.000 0.752 220 E HN 0.577 nan 8.360 nan 0.000 0.449 221 L N 0.328 121.553 121.223 0.003 0.000 2.127 221 L HA -0.161 4.178 4.340 -0.000 0.000 0.211 221 L C 2.472 179.344 176.870 0.004 0.000 1.089 221 L CA 1.808 56.653 54.840 0.008 0.000 0.757 221 L CB -0.806 41.264 42.059 0.018 0.000 0.899 221 L HN 0.338 nan 8.230 nan 0.000 0.434 222 T N -4.900 109.651 114.554 -0.004 0.000 3.067 222 T HA -0.017 4.332 4.350 -0.000 0.000 0.257 222 T C 1.792 176.487 174.700 -0.008 0.000 1.105 222 T CA 0.729 62.823 62.100 -0.010 0.000 1.104 222 T CB -0.016 68.838 68.868 -0.024 0.000 0.925 222 T HN 0.384 nan 8.240 nan 0.000 0.498 223 S N 0.557 116.253 115.700 -0.007 0.000 2.492 223 S HA 0.177 4.647 4.470 -0.000 0.000 0.218 223 S C 0.863 175.461 174.600 -0.003 0.000 1.016 223 S CA -0.525 57.671 58.200 -0.006 0.000 0.916 223 S CB -0.542 62.654 63.200 -0.007 0.000 0.791 223 S HN 0.401 nan 8.310 nan 0.000 0.513 224 N N 2.502 121.201 118.700 -0.001 0.000 2.452 224 N HA 0.088 4.828 4.740 -0.000 0.000 0.266 224 N C -0.384 175.127 175.510 0.002 0.000 1.175 224 N CA 0.227 53.277 53.050 -0.000 0.000 0.945 224 N CB 1.007 39.494 38.487 0.000 0.000 1.063 224 N HN 0.101 nan 8.380 nan 0.000 0.472 225 D N 2.008 122.410 120.400 0.002 0.000 2.219 225 D HA -0.078 4.561 4.640 -0.000 0.000 0.205 225 D C 1.261 177.564 176.300 0.006 0.000 0.970 225 D CA 1.205 55.208 54.000 0.004 0.000 0.851 225 D CB 0.015 40.817 40.800 0.003 0.000 0.943 225 D HN 0.555 nan 8.370 nan 0.000 0.488 226 T N 0.436 114.993 114.554 0.006 0.000 2.833 226 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 226 T C 1.043 175.751 174.700 0.012 0.000 1.054 226 T CA 0.433 62.537 62.100 0.008 0.000 1.135 226 T CB 0.048 68.918 68.868 0.004 0.000 0.869 226 T HN -0.033 nan 8.240 nan 0.000 0.466 227 V N 2.498 122.419 119.914 0.012 0.000 2.470 227 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 227 V C 1.098 177.203 176.094 0.020 0.000 1.040 227 V CA 0.101 62.412 62.300 0.018 0.000 1.008 227 V CB 0.921 32.755 31.823 0.017 0.000 0.990 227 V HN 0.302 nan 8.190 nan 0.000 0.477 228 R N 2.597 123.113 120.500 0.027 0.000 2.397 228 R HA 0.240 4.580 4.340 -0.000 0.000 0.241 228 R C 0.194 176.505 176.300 0.019 0.000 0.914 228 R CA -0.163 55.951 56.100 0.023 0.000 1.071 228 R CB 0.548 30.865 30.300 0.028 0.000 1.116 228 R HN 0.611 nan 8.270 nan 0.000 0.524 229 K N 0.829 121.246 120.400 0.029 0.000 2.561 229 K HA 0.243 4.563 4.320 -0.000 0.000 0.254 229 K C -2.166 174.458 176.600 0.040 0.000 0.942 229 K CA -0.673 55.624 56.287 0.016 0.000 0.818 229 K CB 1.448 33.954 32.500 0.010 0.000 1.306 229 K HN -0.066 nan 8.250 nan 0.000 0.435 230 L N 2.441 123.681 121.223 0.028 0.000 2.346 230 L HA 0.726 5.066 4.340 -0.000 0.000 0.276 230 L C -1.222 175.692 176.870 0.073 0.000 1.006 230 L CA 0.090 54.967 54.840 0.061 0.000 0.817 230 L CB 2.206 44.293 42.059 0.047 0.000 1.272 230 L HN 0.670 nan 8.230 nan 0.000 0.421 231 S N 4.711 120.486 115.700 0.126 0.000 2.552 231 S HA 0.652 5.122 4.470 -0.000 0.000 0.314 231 S C -1.327 173.390 174.600 0.196 0.000 1.099 231 S CA -0.424 57.858 58.200 0.137 0.000 1.070 231 S CB 0.334 63.637 63.200 0.171 0.000 0.998 231 S HN 0.493 nan 8.310 nan 0.000 0.474 232 F N 3.874 123.839 119.950 0.026 0.000 2.529 232 F HA 0.648 5.175 4.527 -0.000 0.000 0.320 232 F C -0.528 175.284 175.800 0.020 0.000 1.118 232 F CA -0.203 57.811 58.000 0.024 0.000 0.915 232 F CB 1.985 40.998 39.000 0.020 0.000 1.161 232 F HN 0.403 nan 8.300 nan 0.000 0.445 233 T N 4.871 118.908 114.554 -0.862 0.000 2.792 233 T HA 0.800 5.150 4.350 -0.000 0.000 0.280 233 T C -0.012 173.894 174.700 -1.323 0.000 0.990 233 T CA -0.106 61.506 62.100 -0.813 0.000 0.960 233 T CB 1.179 69.826 68.868 -0.368 0.000 0.939 233 T HN 1.112 nan 8.240 nan 0.000 0.439 234 G N 1.932 110.151 108.800 -0.968 0.000 2.512 234 G HA2 0.396 4.356 3.960 -0.000 0.000 0.181 234 G HA3 0.396 4.356 3.960 -0.000 0.000 0.181 234 G C -0.524 174.399 174.900 0.040 0.000 1.173 234 G CA -0.188 44.660 45.100 -0.419 0.000 0.988 234 G HN 0.928 nan 8.290 nan 0.000 0.485 235 S N -0.131 115.717 115.700 0.246 0.000 2.576 235 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 235 S C 1.422 176.156 174.600 0.222 0.000 1.339 235 S CA 1.151 59.442 58.200 0.151 0.000 1.039 235 S CB 1.238 64.502 63.200 0.106 0.000 0.902 235 S HN 0.859 nan 8.310 nan 0.000 0.516 236 T N 3.099 117.747 114.554 0.156 0.000 2.759 236 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 236 T C 1.429 176.212 174.700 0.137 0.000 1.042 236 T CA 2.106 64.324 62.100 0.197 0.000 1.140 236 T CB -0.482 68.570 68.868 0.306 0.000 0.864 236 T HN 0.785 nan 8.240 nan 0.000 0.455 237 E N 0.618 120.881 120.200 0.105 0.000 2.072 237 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 237 E C 2.332 178.936 176.600 0.007 0.000 0.985 237 E CA 0.593 57.026 56.400 0.055 0.000 0.801 237 E CB -0.523 29.207 29.700 0.049 0.000 0.750 237 E HN 0.262 nan 8.360 nan 0.000 0.452 238 V N 0.487 120.401 119.914 -0.001 0.000 2.427 238 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 238 V C 2.225 178.127 176.094 -0.320 0.000 1.051 238 V CA 1.775 63.987 62.300 -0.148 0.000 1.048 238 V CB -1.085 30.650 31.823 -0.147 0.000 0.666 238 V HN 0.419 nan 8.190 nan 0.000 0.456 239 G N 0.380 109.070 108.800 -0.183 0.000 2.491 239 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 239 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 239 G C 1.736 176.585 174.900 -0.085 0.000 1.180 239 G CA 1.012 46.043 45.100 -0.116 0.000 0.774 239 G HN 0.447 nan 8.290 nan 0.000 0.562 240 R N -0.169 120.313 120.500 -0.030 0.000 2.091 240 R HA 0.047 4.387 4.340 -0.000 0.000 0.238 240 R C 2.676 178.944 176.300 -0.054 0.000 1.136 240 R CA 1.073 57.158 56.100 -0.025 0.000 0.959 240 R CB -0.473 29.825 30.300 -0.004 0.000 0.856 240 R HN 0.344 nan 8.270 nan 0.000 0.437 241 L N 0.459 121.634 121.223 -0.080 0.000 2.027 241 L HA -0.170 4.169 4.340 -0.000 0.000 0.206 241 L C 2.405 179.213 176.870 -0.104 0.000 1.074 241 L CA 1.165 55.955 54.840 -0.083 0.000 0.745 241 L CB -0.505 41.503 42.059 -0.084 0.000 0.898 241 L HN 0.199 nan 8.230 nan 0.000 0.433 242 L N -0.737 120.385 121.223 -0.169 0.000 2.042 242 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 242 L C 2.702 179.515 176.870 -0.095 0.000 1.076 242 L CA 1.478 56.216 54.840 -0.169 0.000 0.749 242 L CB -0.390 41.487 42.059 -0.302 0.000 0.893 242 L HN 0.358 nan 8.230 nan 0.000 0.432 243 M N -0.432 119.122 119.600 -0.076 0.000 2.159 243 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 243 M C 2.300 178.579 176.300 -0.035 0.000 1.063 243 M CA 1.972 57.248 55.300 -0.040 0.000 1.110 243 M CB -0.070 32.516 32.600 -0.023 0.000 1.374 243 M HN 0.261 nan 8.290 nan 0.000 0.411 244 A N -0.104 122.692 122.820 -0.039 0.000 1.898 244 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 244 A C 1.911 179.477 177.584 -0.031 0.000 1.181 244 A CA 1.633 53.651 52.037 -0.031 0.000 0.620 244 A CB -0.747 18.235 19.000 -0.030 0.000 0.819 244 A HN 0.690 nan 8.150 nan 0.000 0.442 245 Q N -1.118 118.657 119.800 -0.041 0.000 2.226 245 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 245 Q C 2.018 178.002 176.000 -0.027 0.000 0.975 245 Q CA 1.410 57.192 55.803 -0.035 0.000 0.866 245 Q CB -0.411 28.299 28.738 -0.045 0.000 0.915 245 Q HN 0.756 nan 8.270 nan 0.000 0.440 246 C N -0.158 119.125 119.300 -0.028 0.000 2.481 246 C HA 0.076 4.536 4.460 -0.000 0.000 0.275 246 C C 2.671 177.653 174.990 -0.015 0.000 1.419 246 C CA 0.279 59.285 59.018 -0.019 0.000 1.773 246 C CB -1.001 26.729 27.740 -0.018 0.000 1.862 246 C HN 0.576 nan 8.230 nan 0.000 0.530 247 A N 1.975 124.785 122.820 -0.016 0.000 1.933 247 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 247 A C 0.152 177.730 177.584 -0.010 0.000 1.175 247 A CA 1.669 53.698 52.037 -0.013 0.000 0.628 247 A CB -1.684 17.308 19.000 -0.014 0.000 0.814 247 A HN 0.455 nan 8.150 nan 0.000 0.444 248 P HA -0.059 nan 4.420 nan 0.000 0.223 248 P C 1.022 178.319 177.300 -0.005 0.000 1.151 248 P CA 1.797 64.893 63.100 -0.008 0.000 0.787 248 P CB -0.018 31.678 31.700 -0.008 0.000 0.788 249 T N -4.942 109.609 114.554 -0.005 0.000 3.084 249 T HA 0.210 4.560 4.350 -0.000 0.000 0.270 249 T C 0.611 175.310 174.700 -0.002 0.000 1.008 249 T CA -0.415 61.683 62.100 -0.003 0.000 0.900 249 T CB -0.348 68.519 68.868 -0.002 0.000 1.084 249 T HN -0.171 nan 8.240 nan 0.000 0.538 250 I N 0.327 120.894 120.570 -0.004 0.000 6.100 250 I HA -0.206 3.964 4.170 -0.000 0.000 0.126 250 I C 0.171 176.285 176.117 -0.005 0.000 1.820 250 I CA 0.388 61.685 61.300 -0.005 0.000 2.045 250 I CB -2.551 35.447 38.000 -0.002 0.000 3.435 250 I HN 0.520 nan 8.210 nan 0.000 0.171 251 K N 1.700 122.096 120.400 -0.006 0.000 2.319 251 K HA 0.223 4.543 4.320 -0.000 0.000 0.265 251 K C 0.958 177.551 176.600 -0.011 0.000 1.000 251 K CA -0.660 55.624 56.287 -0.005 0.000 0.943 251 K CB 0.807 33.305 32.500 -0.003 0.000 0.950 251 K HN 0.110 nan 8.250 nan 0.000 0.485 252 R N 1.938 122.428 120.500 -0.016 0.000 2.537 252 R HA 0.189 4.529 4.340 -0.000 0.000 0.280 252 R C 0.056 176.335 176.300 -0.036 0.000 1.058 252 R CA 0.037 56.117 56.100 -0.033 0.000 1.057 252 R CB -0.029 30.239 30.300 -0.052 0.000 0.973 252 R HN 0.608 nan 8.270 nan 0.000 0.438 253 I N 0.458 121.006 120.570 -0.036 0.000 2.619 253 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 253 I C -0.855 175.247 176.117 -0.025 0.000 1.100 253 I CA -0.248 61.040 61.300 -0.020 0.000 1.043 253 I CB 2.192 40.192 38.000 0.000 0.000 1.239 253 I HN 0.408 nan 8.210 nan 0.000 0.420 254 S N 7.253 122.944 115.700 -0.015 0.000 2.472 254 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 254 S C -0.896 173.753 174.600 0.080 0.000 1.099 254 S CA -0.565 57.638 58.200 0.005 0.000 1.077 254 S CB 1.427 64.605 63.200 -0.037 0.000 1.031 254 S HN 0.432 nan 8.310 nan 0.000 0.487 255 L N 2.499 123.777 121.223 0.091 0.000 2.438 255 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 255 L C -0.496 176.436 176.870 0.103 0.000 0.972 255 L CA -0.409 54.525 54.840 0.156 0.000 0.831 255 L CB 2.112 44.276 42.059 0.175 0.000 1.273 255 L HN 0.570 nan 8.230 nan 0.000 0.405 256 E N 3.774 124.011 120.200 0.062 0.000 2.145 256 E HA 0.636 4.986 4.350 -0.000 0.000 0.262 256 E C -1.093 175.515 176.600 0.014 0.000 0.883 256 E CA -0.329 56.090 56.400 0.032 0.000 0.748 256 E CB 1.138 30.839 29.700 0.001 0.000 1.140 256 E HN 0.488 nan 8.360 nan 0.000 0.417 257 L N 2.012 123.275 121.223 0.067 0.000 2.818 257 L HA 0.681 5.021 4.340 -0.000 0.000 0.230 257 L C 1.015 177.882 176.870 -0.004 0.000 2.013 257 L CA -1.225 53.663 54.840 0.080 0.000 2.420 257 L CB 0.029 42.193 42.059 0.175 0.000 2.612 257 L HN 0.502 nan 8.230 nan 0.000 0.595 258 G N -1.048 107.697 108.800 -0.090 0.000 2.503 258 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 258 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 258 G C -0.380 174.184 174.900 -0.560 0.000 1.214 258 G CA 0.260 45.105 45.100 -0.426 0.000 0.839 258 G HN 0.671 nan 8.290 nan 0.000 0.559 259 G N -0.827 107.710 108.800 -0.439 0.000 3.075 259 G HA2 0.470 4.430 3.960 -0.000 0.000 0.253 259 G HA3 0.470 4.430 3.960 -0.000 0.000 0.253 259 G C -0.566 174.210 174.900 -0.206 0.000 1.353 259 G CA -0.615 44.366 45.100 -0.198 0.000 1.051 259 G HN 0.799 nan 8.290 nan 0.000 0.553 260 N N -1.179 117.617 118.700 0.159 0.000 2.805 260 N HA 0.319 5.059 4.740 -0.000 0.000 0.216 260 N C -0.247 175.428 175.510 0.274 0.000 1.447 260 N CA -0.096 53.093 53.050 0.231 0.000 0.785 260 N CB 0.433 39.145 38.487 0.376 0.000 1.458 260 N HN 0.703 nan 8.380 nan 0.000 0.547 261 A N 2.267 125.225 122.820 0.230 0.000 2.524 261 A HA 0.421 4.740 4.320 -0.000 0.000 0.250 261 A C -2.232 175.469 177.584 0.196 0.000 1.078 261 A CA -0.427 51.736 52.037 0.210 0.000 0.761 261 A CB -0.175 18.995 19.000 0.284 0.000 1.012 261 A HN 0.432 nan 8.150 nan 0.000 0.500 262 P HA 0.459 nan 4.420 nan 0.000 0.290 262 P C -1.113 176.348 177.300 0.269 0.000 1.275 262 P CA -0.318 62.887 63.100 0.174 0.000 0.841 262 P CB 0.983 32.703 31.700 0.033 0.000 1.042 263 F N 3.286 123.346 119.950 0.184 0.000 2.500 263 F HA 0.514 5.041 4.527 -0.000 0.000 0.349 263 F C -0.926 174.960 175.800 0.143 0.000 1.127 263 F CA -0.814 57.304 58.000 0.197 0.000 0.998 263 F CB 0.644 39.694 39.000 0.083 0.000 1.237 263 F HN 0.084 nan 8.300 nan 0.000 0.439 264 I N 6.773 127.370 120.570 0.044 0.000 2.354 264 I HA 0.431 4.600 4.170 -0.000 0.000 0.292 264 I C -0.984 175.146 176.117 0.021 0.000 0.989 264 I CA -1.087 60.215 61.300 0.004 0.000 1.188 264 I CB 1.808 39.688 38.000 -0.199 0.000 1.342 264 I HN 0.199 nan 8.210 nan 0.000 0.457 265 V N 6.838 126.769 119.914 0.028 0.000 2.378 265 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 265 V C -0.278 175.853 176.094 0.062 0.000 1.016 265 V CA -0.533 61.795 62.300 0.047 0.000 0.840 265 V CB 1.113 32.824 31.823 -0.187 0.000 0.994 265 V HN 0.387 nan 8.190 nan 0.000 0.431 266 F N 1.709 121.818 119.950 0.265 0.000 2.380 266 F HA 0.372 4.899 4.527 -0.000 0.000 0.321 266 F C 1.598 177.472 175.800 0.122 0.000 1.103 266 F CA -0.392 57.748 58.000 0.234 0.000 1.067 266 F CB 0.762 39.911 39.000 0.248 0.000 1.265 266 F HN 0.451 nan 8.300 nan 0.000 0.517 267 D N 0.364 120.927 120.400 0.271 0.000 2.190 267 D HA -0.174 4.465 4.640 -0.000 0.000 0.200 267 D C 1.300 177.705 176.300 0.174 0.000 0.992 267 D CA 1.594 55.689 54.000 0.158 0.000 0.854 267 D CB -0.319 40.552 40.800 0.117 0.000 0.936 267 D HN 0.541 nan 8.370 nan 0.000 0.462 268 D N -0.385 120.144 120.400 0.215 0.000 2.342 268 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 268 D C 0.346 176.766 176.300 0.199 0.000 1.101 268 D CA -0.279 53.823 54.000 0.170 0.000 0.837 268 D CB -0.482 40.396 40.800 0.131 0.000 0.938 268 D HN 0.004 nan 8.370 nan 0.000 0.508 269 A N 0.507 123.479 122.820 0.254 0.000 2.466 269 A HA 0.112 4.432 4.320 -0.000 0.000 0.238 269 A C 0.413 178.127 177.584 0.217 0.000 1.074 269 A CA -0.274 51.930 52.037 0.279 0.000 0.774 269 A CB 0.175 19.361 19.000 0.310 0.000 1.015 269 A HN 0.183 nan 8.150 nan 0.000 0.498 270 D N 1.823 122.363 120.400 0.233 0.000 2.367 270 D HA 0.068 4.708 4.640 -0.000 0.000 0.255 270 D C 0.901 177.308 176.300 0.178 0.000 1.300 270 D CA -0.193 53.919 54.000 0.187 0.000 0.959 270 D CB 0.357 41.267 40.800 0.183 0.000 1.064 270 D HN 0.369 nan 8.370 nan 0.000 0.509 271 L N 4.349 125.661 121.223 0.147 0.000 2.046 271 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 271 L C 1.725 178.665 176.870 0.117 0.000 1.077 271 L CA 1.604 56.538 54.840 0.157 0.000 0.747 271 L CB -0.240 41.909 42.059 0.149 0.000 0.896 271 L HN 0.354 nan 8.230 nan 0.000 0.432 272 D N -0.759 119.688 120.400 0.078 0.000 2.117 272 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 272 D C 2.187 178.516 176.300 0.049 0.000 0.987 272 D CA 1.398 55.422 54.000 0.040 0.000 0.829 272 D CB -0.070 40.750 40.800 0.033 0.000 0.961 272 D HN 0.402 nan 8.370 nan 0.000 0.460 273 A N 1.044 123.922 122.820 0.096 0.000 1.902 273 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 273 A C 2.313 179.918 177.584 0.035 0.000 1.181 273 A CA 2.111 54.242 52.037 0.157 0.000 0.623 273 A CB -0.666 18.500 19.000 0.276 0.000 0.818 273 A HN 0.229 nan 8.150 nan 0.000 0.443 274 A N -0.627 122.085 122.820 -0.180 0.000 1.972 274 A HA 0.007 4.326 4.320 -0.000 0.000 0.219 274 A C 2.204 179.762 177.584 -0.044 0.000 1.169 274 A CA 1.801 53.457 52.037 -0.634 0.000 0.635 274 A CB -0.759 18.072 19.000 -0.282 0.000 0.810 274 A HN 0.373 nan 8.150 nan 0.000 0.446 275 V N 0.507 120.456 119.914 0.057 0.000 2.379 275 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 275 V C 2.098 178.156 176.094 -0.059 0.000 1.044 275 V CA 2.112 64.376 62.300 -0.060 0.000 1.036 275 V CB -0.767 30.916 31.823 -0.233 0.000 0.664 275 V HN 0.493 nan 8.190 nan 0.000 0.453 276 D N 0.922 121.313 120.400 -0.015 0.000 2.149 276 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 276 D C 2.188 178.521 176.300 0.054 0.000 0.990 276 D CA 1.672 55.683 54.000 0.018 0.000 0.839 276 D CB -0.645 40.184 40.800 0.048 0.000 0.948 276 D HN 0.470 nan 8.370 nan 0.000 0.460 277 G N 0.741 109.613 108.800 0.120 0.000 2.418 277 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 277 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 277 G C 1.731 176.672 174.900 0.069 0.000 1.158 277 G CA 1.200 46.462 45.100 0.270 0.000 0.771 277 G HN 0.406 nan 8.290 nan 0.000 0.545 278 A N 0.494 123.199 122.820 -0.191 0.000 1.933 278 A HA 0.033 4.352 4.320 -0.000 0.000 0.218 278 A C 2.447 179.827 177.584 -0.340 0.000 1.175 278 A CA 1.888 53.501 52.037 -0.707 0.000 0.628 278 A CB -0.322 18.406 19.000 -0.454 0.000 0.814 278 A HN 0.292 nan 8.150 nan 0.000 0.444 279 M N -0.446 119.087 119.600 -0.111 0.000 2.086 279 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 279 M C 2.247 178.566 176.300 0.031 0.000 1.067 279 M CA 1.370 56.699 55.300 0.048 0.000 1.116 279 M CB -1.373 31.250 32.600 0.039 0.000 1.348 279 M HN 0.247 nan 8.290 nan 0.000 0.407 280 V N 0.212 120.121 119.914 -0.008 0.000 2.307 280 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 280 V C 2.573 178.636 176.094 -0.052 0.000 1.045 280 V CA 2.079 64.380 62.300 0.002 0.000 1.024 280 V CB -1.013 30.828 31.823 0.030 0.000 0.651 280 V HN 0.612 nan 8.190 nan 0.000 0.449 281 S N -0.506 115.110 115.700 -0.141 0.000 2.489 281 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 281 S C 1.838 176.284 174.600 -0.257 0.000 0.995 281 S CA 1.360 59.425 58.200 -0.226 0.000 0.934 281 S CB -0.003 62.908 63.200 -0.481 0.000 0.771 281 S HN 0.487 nan 8.310 nan 0.000 0.522 282 K N 0.247 120.444 120.400 -0.338 0.000 2.172 282 K HA 0.255 4.575 4.320 -0.000 0.000 0.203 282 K C 1.016 177.347 176.600 -0.448 0.000 1.040 282 K CA 1.009 56.998 56.287 -0.498 0.000 0.974 282 K CB -0.447 31.549 32.500 -0.840 0.000 0.857 282 K HN 0.457 nan 8.250 nan 0.000 0.464 283 Y N 0.239 120.488 120.300 -0.084 0.000 2.449 283 Y HA 0.341 4.891 4.550 -0.000 0.000 0.254 283 Y C 1.005 176.880 175.900 -0.042 0.000 1.140 283 Y CA 0.212 58.279 58.100 -0.055 0.000 1.272 283 Y CB -0.328 38.104 38.460 -0.047 0.000 1.114 283 Y HN -0.039 nan 8.280 nan 0.000 0.525 284 R N 1.223 121.762 120.500 0.064 0.000 2.698 284 R HA 0.042 4.382 4.340 -0.000 0.000 0.266 284 R C 0.979 177.282 176.300 0.005 0.000 1.026 284 R CA 0.534 56.659 56.100 0.041 0.000 1.102 284 R CB -0.874 29.452 30.300 0.043 0.000 0.978 284 R HN 0.494 nan 8.270 nan 0.000 0.436 285 N N -0.486 118.202 118.700 -0.019 0.000 2.681 285 N HA -0.240 4.499 4.740 -0.000 0.000 0.250 285 N C 0.480 175.963 175.510 -0.044 0.000 1.133 285 N CA 2.289 55.290 53.050 -0.081 0.000 0.732 285 N CB -1.289 37.078 38.487 -0.200 0.000 1.107 285 N HN 2.174 nan 8.380 nan 0.000 0.559 286 A N -2.018 120.811 122.820 0.015 0.000 2.783 286 A HA 0.074 4.394 4.320 -0.000 0.000 0.292 286 A C 1.904 179.492 177.584 0.007 0.000 1.495 286 A CA 1.757 53.828 52.037 0.056 0.000 0.787 286 A CB -1.905 17.124 19.000 0.048 0.000 1.017 286 A HN 2.056 nan 8.150 nan 0.000 0.516 287 G N -2.089 106.676 108.800 -0.059 0.000 2.153 287 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 287 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 287 G C 0.331 175.033 174.900 -0.331 0.000 0.994 287 G CA 0.979 45.977 45.100 -0.169 0.000 0.698 287 G HN 1.320 nan 8.290 nan 0.000 0.521 288 Q N 0.279 119.873 119.800 -0.344 0.000 2.212 288 Q HA 0.206 4.546 4.340 -0.000 0.000 0.213 288 Q C 1.174 176.689 176.000 -0.809 0.000 0.874 288 Q CA 0.659 56.098 55.803 -0.605 0.000 0.965 288 Q CB 0.562 29.278 28.738 -0.037 0.000 1.074 288 Q HN 0.681 nan 8.270 nan 0.000 0.473 289 T N -3.909 110.319 114.554 -0.543 0.000 2.934 289 T HA 0.165 4.515 4.350 -0.000 0.000 0.283 289 T C 0.866 175.416 174.700 -0.250 0.000 1.005 289 T CA -0.762 61.202 62.100 -0.226 0.000 1.041 289 T CB 1.688 70.640 68.868 0.139 0.000 1.042 289 T HN 0.149 nan 8.240 nan 0.000 0.505 290 C N 2.001 121.323 119.300 0.037 0.000 2.562 290 C HA 0.148 4.608 4.460 -0.000 0.000 0.266 290 C C 2.294 177.350 174.990 0.111 0.000 1.382 290 C CA 0.448 59.555 59.018 0.149 0.000 1.742 290 C CB -1.693 26.141 27.740 0.157 0.000 1.812 290 C HN 0.812 nan 8.230 nan 0.000 0.559 291 V N -2.944 117.039 119.914 0.115 0.000 3.621 291 V HA 0.259 4.379 4.120 -0.000 0.000 0.285 291 V C 0.906 177.145 176.094 0.241 0.000 1.346 291 V CA -0.384 62.028 62.300 0.187 0.000 1.104 291 V CB -1.825 30.121 31.823 0.204 0.000 0.913 291 V HN 0.433 nan 8.190 nan 0.000 0.432 292 C N 2.989 122.348 119.300 0.098 0.000 2.634 292 C HA 0.512 4.971 4.460 -0.000 0.000 0.417 292 C C 1.532 176.572 174.990 0.084 0.000 1.334 292 C CA 0.158 59.190 59.018 0.023 0.000 1.829 292 C CB -0.467 27.204 27.740 -0.115 0.000 2.665 292 C HN 0.798 nan 8.230 nan 0.000 0.614 293 A N 3.652 126.478 122.820 0.010 0.000 2.561 293 A HA 0.032 4.351 4.320 -0.000 0.000 0.251 293 A C 1.034 178.633 177.584 0.025 0.000 1.062 293 A CA 0.378 52.446 52.037 0.050 0.000 0.761 293 A CB -0.112 18.805 19.000 -0.137 0.000 0.986 293 A HN 0.983 nan 8.150 nan 0.000 0.510 294 N N 1.562 120.328 118.700 0.109 0.000 2.454 294 N HA 0.053 4.793 4.740 -0.000 0.000 0.177 294 N C 0.165 175.755 175.510 0.134 0.000 1.049 294 N CA 0.666 53.786 53.050 0.117 0.000 0.887 294 N CB 0.335 38.921 38.487 0.165 0.000 1.095 294 N HN 0.687 nan 8.380 nan 0.000 0.446 295 R N 0.451 121.013 120.500 0.102 0.000 2.483 295 R HA 0.427 4.767 4.340 -0.000 0.000 0.303 295 R C -1.025 175.230 176.300 -0.075 0.000 0.987 295 R CA -0.449 55.629 56.100 -0.037 0.000 0.881 295 R CB 1.978 32.079 30.300 -0.331 0.000 1.177 295 R HN 0.101 nan 8.270 nan 0.000 0.451 296 I N 4.226 124.792 120.570 -0.005 0.000 2.306 296 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 296 I C -0.671 175.451 176.117 0.007 0.000 1.036 296 I CA -0.651 60.684 61.300 0.057 0.000 1.221 296 I CB 0.498 38.522 38.000 0.040 0.000 1.385 296 I HN 0.428 nan 8.210 nan 0.000 0.472 297 Y N 5.434 125.805 120.300 0.118 0.000 2.326 297 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 297 Y C 0.122 176.174 175.900 0.253 0.000 1.023 297 Y CA -0.631 57.574 58.100 0.175 0.000 1.143 297 Y CB 1.497 39.888 38.460 -0.116 0.000 1.183 297 Y HN 0.188 nan 8.280 nan 0.000 0.485 298 V N 3.789 123.982 119.914 0.465 0.000 2.577 298 V HA 0.240 4.359 4.120 -0.000 0.000 0.303 298 V C -0.344 175.712 176.094 -0.063 0.000 1.042 298 V CA -1.328 61.054 62.300 0.137 0.000 0.872 298 V CB 1.584 33.322 31.823 -0.142 0.000 0.998 298 V HN 0.715 nan 8.190 nan 0.000 0.423 299 Q N 2.119 121.574 119.800 -0.574 0.000 2.395 299 Q HA 0.137 4.477 4.340 -0.000 0.000 0.271 299 Q C 1.334 177.123 176.000 -0.352 0.000 1.026 299 Q CA -0.013 55.132 55.803 -1.098 0.000 0.900 299 Q CB 0.865 29.124 28.738 -0.799 0.000 1.266 299 Q HN 0.637 nan 8.270 nan 0.000 0.430 300 R N 2.655 122.971 120.500 -0.307 0.000 2.091 300 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 300 R C 1.848 178.140 176.300 -0.013 0.000 1.136 300 R CA 2.229 58.265 56.100 -0.106 0.000 0.959 300 R CB -0.905 29.334 30.300 -0.102 0.000 0.856 300 R HN 0.879 nan 8.270 nan 0.000 0.437 301 G N -0.724 108.059 108.800 -0.029 0.000 2.450 301 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 301 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 301 G C 1.040 175.975 174.900 0.057 0.000 1.130 301 G CA 1.241 46.353 45.100 0.019 0.000 0.760 301 G HN 0.400 nan 8.290 nan 0.000 0.557 302 V N -3.443 116.510 119.914 0.066 0.000 3.427 302 V HA 0.380 4.500 4.120 -0.000 0.000 0.305 302 V C 1.764 177.950 176.094 0.154 0.000 1.412 302 V CA -0.235 62.128 62.300 0.104 0.000 1.086 302 V CB -0.754 31.127 31.823 0.098 0.000 0.964 302 V HN 0.241 nan 8.190 nan 0.000 0.439 303 Y N 2.482 122.805 120.300 0.038 0.000 2.070 303 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 303 Y C 2.274 178.249 175.900 0.126 0.000 1.148 303 Y CA 2.627 60.770 58.100 0.073 0.000 1.125 303 Y CB -0.062 38.413 38.460 0.026 0.000 0.975 303 Y HN 0.297 nan 8.280 nan 0.000 0.492 304 D N 0.060 120.651 120.400 0.318 0.000 2.097 304 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 304 D C 2.083 178.436 176.300 0.089 0.000 0.989 304 D CA 1.635 55.755 54.000 0.200 0.000 0.827 304 D CB -0.449 40.452 40.800 0.169 0.000 0.966 304 D HN 0.362 nan 8.370 nan 0.000 0.456 305 K N -0.253 120.204 120.400 0.095 0.000 2.063 305 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 305 K C 2.164 178.790 176.600 0.043 0.000 1.048 305 K CA 0.854 57.179 56.287 0.062 0.000 0.928 305 K CB -0.303 32.243 32.500 0.078 0.000 0.713 305 K HN 0.054 nan 8.250 nan 0.000 0.442 306 F N 1.170 121.084 119.950 -0.060 0.000 2.075 306 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 306 F C 2.081 177.803 175.800 -0.130 0.000 1.113 306 F CA 1.677 59.621 58.000 -0.094 0.000 1.218 306 F CB -0.621 38.310 39.000 -0.115 0.000 0.984 306 F HN 0.109 nan 8.300 nan 0.000 0.472 307 A N 0.157 122.931 122.820 -0.077 0.000 1.892 307 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 307 A C 2.157 179.633 177.584 -0.179 0.000 1.188 307 A CA 2.150 54.090 52.037 -0.162 0.000 0.631 307 A CB -1.030 17.892 19.000 -0.129 0.000 0.822 307 A HN 0.597 nan 8.150 nan 0.000 0.447 308 E N -0.429 119.700 120.200 -0.119 0.000 2.051 308 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 308 E C 2.143 178.653 176.600 -0.150 0.000 0.991 308 E CA 1.424 57.763 56.400 -0.101 0.000 0.799 308 E CB -0.171 29.497 29.700 -0.054 0.000 0.748 308 E HN 0.616 nan 8.360 nan 0.000 0.449 309 K N 0.561 120.842 120.400 -0.197 0.000 2.057 309 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 309 K C 2.198 178.612 176.600 -0.310 0.000 1.049 309 K CA 0.834 56.983 56.287 -0.230 0.000 0.931 309 K CB -0.174 32.188 32.500 -0.229 0.000 0.714 309 K HN 0.014 nan 8.250 nan 0.000 0.440 310 L N 0.879 121.811 121.223 -0.486 0.000 2.083 310 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 310 L C 2.193 178.928 176.870 -0.225 0.000 1.083 310 L CA 1.610 56.196 54.840 -0.424 0.000 0.752 310 L CB -0.495 41.227 42.059 -0.563 0.000 0.899 310 L HN 0.147 nan 8.230 nan 0.000 0.433 311 A N -0.480 122.228 122.820 -0.186 0.000 1.883 311 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 311 A C 2.476 179.988 177.584 -0.120 0.000 1.186 311 A CA 1.930 53.893 52.037 -0.123 0.000 0.624 311 A CB -1.231 17.714 19.000 -0.091 0.000 0.822 311 A HN 0.554 nan 8.150 nan 0.000 0.444 312 A N -0.280 122.467 122.820 -0.121 0.000 1.892 312 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 312 A C 2.140 179.656 177.584 -0.113 0.000 1.188 312 A CA 1.982 53.956 52.037 -0.104 0.000 0.631 312 A CB -0.405 18.538 19.000 -0.096 0.000 0.822 312 A HN 0.415 nan 8.150 nan 0.000 0.447 313 K N -0.444 119.877 120.400 -0.132 0.000 2.025 313 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 313 K C 2.034 178.538 176.600 -0.160 0.000 1.049 313 K CA 1.278 57.486 56.287 -0.130 0.000 0.933 313 K CB -0.954 31.469 32.500 -0.128 0.000 0.714 313 K HN 0.342 nan 8.250 nan 0.000 0.438 314 V N 2.242 122.040 119.914 -0.192 0.000 2.332 314 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 314 V C 2.573 178.540 176.094 -0.212 0.000 1.055 314 V CA 1.769 63.903 62.300 -0.278 0.000 1.038 314 V CB -0.457 31.207 31.823 -0.265 0.000 0.651 314 V HN 0.392 nan 8.190 nan 0.000 0.450 315 K N 0.177 120.487 120.400 -0.149 0.000 2.152 315 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 315 K C 1.855 178.390 176.600 -0.109 0.000 1.048 315 K CA 1.946 58.163 56.287 -0.116 0.000 0.933 315 K CB -0.112 32.333 32.500 -0.092 0.000 0.721 315 K HN 0.602 nan 8.250 nan 0.000 0.447 316 E N 0.403 120.537 120.200 -0.110 0.000 2.511 316 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 316 E C -0.200 176.342 176.600 -0.096 0.000 1.066 316 E CA -0.100 56.245 56.400 -0.091 0.000 0.871 316 E CB 0.116 29.768 29.700 -0.080 0.000 0.863 316 E HN 0.257 nan 8.360 nan 0.000 0.520 317 L N 2.067 123.213 121.223 -0.128 0.000 2.361 317 L HA 0.116 4.456 4.340 -0.000 0.000 0.278 317 L C 0.325 177.142 176.870 -0.089 0.000 1.113 317 L CA -0.095 54.670 54.840 -0.126 0.000 0.849 317 L CB 0.452 42.391 42.059 -0.201 0.000 1.155 317 L HN -0.095 nan 8.230 nan 0.000 0.452 318 K N 3.258 123.622 120.400 -0.060 0.000 2.262 318 K HA 0.397 4.717 4.320 -0.000 0.000 0.282 318 K C -0.943 175.646 176.600 -0.017 0.000 1.066 318 K CA -0.519 55.743 56.287 -0.043 0.000 0.901 318 K CB 0.943 33.422 32.500 -0.035 0.000 1.089 318 K HN 0.329 nan 8.250 nan 0.000 0.476 319 V N 3.490 123.395 119.914 -0.015 0.000 2.481 319 V HA 0.763 4.883 4.120 -0.000 0.000 0.286 319 V C 0.697 176.796 176.094 0.008 0.000 1.042 319 V CA -0.125 62.201 62.300 0.044 0.000 0.928 319 V CB 1.145 33.006 31.823 0.064 0.000 0.986 319 V HN 1.052 nan 8.190 nan 0.000 0.462 320 G N 3.043 111.911 108.800 0.113 0.000 2.340 320 G HA2 0.150 4.110 3.960 -0.000 0.000 0.299 320 G HA3 0.150 4.110 3.960 -0.000 0.000 0.299 320 G C -1.287 173.775 174.900 0.270 0.000 1.291 320 G CA -0.796 44.320 45.100 0.027 0.000 0.841 320 G HN 0.593 nan 8.290 nan 0.000 0.500 321 N N 0.472 119.262 118.700 0.150 0.000 2.497 321 N HA 0.222 4.962 4.740 -0.000 0.000 0.268 321 N C 1.646 177.230 175.510 0.123 0.000 1.171 321 N CA 0.759 53.928 53.050 0.198 0.000 0.948 321 N CB 1.403 39.956 38.487 0.109 0.000 1.069 321 N HN 0.797 nan 8.380 nan 0.000 0.460 322 G N 1.688 110.553 108.800 0.109 0.000 2.479 322 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 322 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 322 G C 1.309 176.236 174.900 0.044 0.000 1.115 322 G CA 1.439 46.578 45.100 0.065 0.000 0.757 322 G HN 0.747 nan 8.290 nan 0.000 0.560 323 T N -2.276 112.304 114.554 0.042 0.000 3.100 323 T HA 0.187 4.537 4.350 -0.000 0.000 0.253 323 T C 0.775 175.488 174.700 0.022 0.000 1.118 323 T CA -0.021 62.096 62.100 0.028 0.000 1.058 323 T CB 0.249 69.131 68.868 0.025 0.000 0.953 323 T HN 0.285 nan 8.240 nan 0.000 0.515 324 E N 2.670 122.885 120.200 0.025 0.000 2.259 324 E HA 0.257 4.607 4.350 -0.000 0.000 0.281 324 E C -2.485 174.120 176.600 0.008 0.000 1.037 324 E CA -2.666 53.741 56.400 0.011 0.000 0.854 324 E CB 0.823 30.526 29.700 0.005 0.000 1.051 324 E HN 0.144 nan 8.360 nan 0.000 0.409 325 P HA -0.080 nan 4.420 nan 0.000 0.263 325 P C 0.434 177.731 177.300 -0.004 0.000 1.168 325 P CA 1.237 64.336 63.100 -0.001 0.000 0.759 325 P CB 0.374 32.071 31.700 -0.005 0.000 0.782 326 G N 1.296 110.094 108.800 -0.003 0.000 2.205 326 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.269 326 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.269 326 G C 0.276 175.173 174.900 -0.005 0.000 0.977 326 G CA 0.102 45.198 45.100 -0.007 0.000 0.652 326 G HN 0.558 nan 8.290 nan 0.000 0.539 327 V N 1.220 121.137 119.914 0.005 0.000 2.521 327 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 327 V C 1.678 177.784 176.094 0.020 0.000 1.034 327 V CA 0.632 62.942 62.300 0.017 0.000 1.045 327 V CB 1.441 33.287 31.823 0.038 0.000 0.974 327 V HN 0.882 nan 8.190 nan 0.000 0.480 328 V N 3.599 123.523 119.914 0.016 0.000 3.604 328 V HA 0.456 4.576 4.120 -0.000 0.000 0.277 328 V C 0.437 176.548 176.094 0.029 0.000 1.399 328 V CA 0.242 62.551 62.300 0.015 0.000 1.034 328 V CB 0.545 32.366 31.823 -0.003 0.000 0.824 328 V HN 0.527 nan 8.190 nan 0.000 0.439 329 I N 1.955 122.552 120.570 0.044 0.000 2.447 329 I HA 0.751 4.920 4.170 -0.000 0.000 0.287 329 I C 0.678 176.864 176.117 0.116 0.000 1.023 329 I CA 0.103 61.445 61.300 0.069 0.000 1.083 329 I CB 1.113 39.153 38.000 0.067 0.000 1.245 329 I HN 0.220 nan 8.210 nan 0.000 0.434 330 G N 7.470 116.320 108.800 0.084 0.000 2.583 330 G HA2 0.668 4.627 3.960 -0.000 0.000 0.280 330 G HA3 0.668 4.627 3.960 -0.000 0.000 0.280 330 G C -2.715 172.143 174.900 -0.070 0.000 1.376 330 G CA -0.960 44.186 45.100 0.078 0.000 1.043 330 G HN 0.355 nan 8.290 nan 0.000 0.538 331 P HA 0.192 nan 4.420 nan 0.000 0.274 331 P C -0.247 176.858 177.300 -0.326 0.000 1.256 331 P CA -0.156 62.494 63.100 -0.750 0.000 0.795 331 P CB 0.905 31.938 31.700 -1.112 0.000 1.038 332 M N 0.843 120.284 119.600 -0.264 0.000 2.247 332 M HA 0.120 4.600 4.480 -0.000 0.000 0.326 332 M C 1.659 177.818 176.300 -0.235 0.000 1.134 332 M CA -0.517 54.680 55.300 -0.171 0.000 1.136 332 M CB 0.618 33.147 32.600 -0.119 0.000 1.454 332 M HN 0.230 nan 8.290 nan 0.000 0.467 333 I N 0.759 121.159 120.570 -0.284 0.000 2.394 333 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 333 I C 0.744 176.637 176.117 -0.374 0.000 1.136 333 I CA 1.580 62.621 61.300 -0.432 0.000 1.425 333 I CB 0.092 37.536 38.000 -0.928 0.000 1.079 333 I HN 0.735 nan 8.210 nan 0.000 0.425 334 E N -2.523 117.492 120.200 -0.309 0.000 2.437 334 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 334 E C 0.650 177.160 176.600 -0.149 0.000 1.044 334 E CA 0.094 56.362 56.400 -0.220 0.000 0.826 334 E CB 0.493 30.052 29.700 -0.235 0.000 1.358 334 E HN -0.163 nan 8.360 nan 0.000 0.459 335 E N 0.544 120.681 120.200 -0.105 0.000 2.085 335 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 335 E C 2.132 178.691 176.600 -0.068 0.000 0.994 335 E CA 2.761 59.120 56.400 -0.068 0.000 0.801 335 E CB -1.192 28.482 29.700 -0.043 0.000 0.743 335 E HN 0.650 nan 8.360 nan 0.000 0.453 336 K N 0.298 120.655 120.400 -0.071 0.000 2.211 336 K HA 0.306 4.626 4.320 -0.000 0.000 0.204 336 K C 2.634 179.192 176.600 -0.070 0.000 1.047 336 K CA 1.752 58.005 56.287 -0.058 0.000 0.935 336 K CB -1.014 31.456 32.500 -0.049 0.000 0.728 336 K HN 0.816 nan 8.250 nan 0.000 0.452 337 A N 1.054 123.822 122.820 -0.087 0.000 1.873 337 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 337 A C 2.381 179.873 177.584 -0.153 0.000 1.186 337 A CA 1.447 53.433 52.037 -0.085 0.000 0.616 337 A CB -0.223 18.738 19.000 -0.065 0.000 0.823 337 A HN 0.484 nan 8.150 nan 0.000 0.442 338 I N -0.147 120.325 120.570 -0.164 0.000 2.286 338 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 338 I C 2.480 178.482 176.117 -0.191 0.000 1.115 338 I CA 1.826 62.984 61.300 -0.237 0.000 1.392 338 I CB -1.133 36.814 38.000 -0.089 0.000 1.065 338 I HN 0.269 nan 8.210 nan 0.000 0.418 339 T N 0.700 115.196 114.554 -0.097 0.000 2.720 339 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 339 T C 1.964 176.625 174.700 -0.066 0.000 1.037 339 T CA 1.590 63.659 62.100 -0.051 0.000 1.144 339 T CB -0.215 68.637 68.868 -0.026 0.000 0.864 339 T HN 0.336 nan 8.240 nan 0.000 0.444 340 K N 0.780 121.116 120.400 -0.107 0.000 2.097 340 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 340 K C 2.206 178.659 176.600 -0.245 0.000 1.050 340 K CA 0.884 57.089 56.287 -0.137 0.000 0.938 340 K CB -0.172 32.230 32.500 -0.163 0.000 0.718 340 K HN 0.182 nan 8.250 nan 0.000 0.442 341 V N 1.964 121.697 119.914 -0.303 0.000 2.407 341 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 341 V C 2.130 178.143 176.094 -0.134 0.000 1.055 341 V CA 1.767 63.871 62.300 -0.327 0.000 1.049 341 V CB -0.430 31.017 31.823 -0.627 0.000 0.662 341 V HN 0.323 nan 8.190 nan 0.000 0.455 342 K N 0.516 120.858 120.400 -0.098 0.000 2.097 342 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 342 K C 2.328 178.986 176.600 0.096 0.000 1.050 342 K CA 1.413 57.747 56.287 0.079 0.000 0.938 342 K CB -0.387 32.174 32.500 0.103 0.000 0.718 342 K HN 0.478 nan 8.250 nan 0.000 0.442 343 A N 1.075 123.944 122.820 0.081 0.000 1.930 343 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 343 A C 1.755 179.464 177.584 0.209 0.000 1.175 343 A CA 1.204 53.320 52.037 0.131 0.000 0.627 343 A CB -0.671 18.409 19.000 0.133 0.000 0.815 343 A HN 0.345 nan 8.150 nan 0.000 0.443 344 H N -0.904 118.186 119.070 0.033 0.000 2.363 344 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 344 H C 2.017 177.372 175.328 0.045 0.000 1.074 344 H CA 1.222 57.295 56.048 0.042 0.000 1.354 344 H CB -0.001 29.788 29.762 0.045 0.000 1.397 344 H HN 0.423 nan 8.280 nan 0.000 0.516 345 I N 1.102 121.787 120.570 0.191 0.000 2.202 345 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 345 I C 2.298 178.472 176.117 0.096 0.000 1.091 345 I CA 1.009 62.392 61.300 0.138 0.000 1.368 345 I CB -0.129 37.971 38.000 0.166 0.000 1.058 345 I HN 0.279 nan 8.210 nan 0.000 0.410 346 E N 0.678 120.935 120.200 0.094 0.000 2.051 346 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 346 E C 1.647 178.275 176.600 0.047 0.000 0.991 346 E CA 1.816 58.255 56.400 0.066 0.000 0.799 346 E CB -0.679 29.059 29.700 0.063 0.000 0.748 346 E HN 0.566 nan 8.360 nan 0.000 0.449 347 D N 0.827 121.256 120.400 0.047 0.000 2.133 347 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 347 D C 1.922 178.223 176.300 0.003 0.000 0.997 347 D CA 1.979 55.990 54.000 0.018 0.000 0.840 347 D CB 0.007 40.805 40.800 -0.003 0.000 0.947 347 D HN 0.151 nan 8.370 nan 0.000 0.452 348 A N -0.208 122.614 122.820 0.004 0.000 1.855 348 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 348 A C 2.505 180.082 177.584 -0.012 0.000 1.191 348 A CA 1.509 53.534 52.037 -0.020 0.000 0.613 348 A CB -0.850 18.138 19.000 -0.020 0.000 0.829 348 A HN 0.216 nan 8.150 nan 0.000 0.442 349 V N 1.302 121.222 119.914 0.010 0.000 2.407 349 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 349 V C 2.913 179.011 176.094 0.008 0.000 1.055 349 V CA 2.353 64.659 62.300 0.012 0.000 1.049 349 V CB -1.047 30.791 31.823 0.025 0.000 0.662 349 V HN 0.798 nan 8.190 nan 0.000 0.455 350 S N -0.292 115.415 115.700 0.011 0.000 2.447 350 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 350 S C 1.708 176.310 174.600 0.002 0.000 1.006 350 S CA 1.019 59.224 58.200 0.009 0.000 0.957 350 S CB -0.343 62.865 63.200 0.013 0.000 0.773 350 S HN 0.641 nan 8.310 nan 0.000 0.507 351 K N 0.439 120.836 120.400 -0.005 0.000 2.374 351 K HA 0.327 4.647 4.320 -0.000 0.000 0.196 351 K C 1.140 177.731 176.600 -0.016 0.000 1.023 351 K CA 0.400 56.681 56.287 -0.010 0.000 1.103 351 K CB 0.381 32.872 32.500 -0.016 0.000 0.848 351 K HN 0.546 nan 8.250 nan 0.000 0.528 352 G N 0.438 109.229 108.800 -0.015 0.000 2.296 352 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.188 352 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.188 352 G C 0.168 175.056 174.900 -0.020 0.000 1.000 352 G CA -0.221 44.869 45.100 -0.016 0.000 0.672 352 G HN 0.355 nan 8.290 nan 0.000 0.483 353 A N 0.509 123.313 122.820 -0.026 0.000 2.425 353 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 353 A C 0.380 177.962 177.584 -0.002 0.000 1.077 353 A CA 0.465 52.486 52.037 -0.027 0.000 0.781 353 A CB 0.350 19.324 19.000 -0.043 0.000 1.020 353 A HN 0.285 nan 8.150 nan 0.000 0.494 354 K N 1.000 121.406 120.400 0.011 0.000 2.307 354 K HA 0.342 4.662 4.320 -0.000 0.000 0.263 354 K C -1.318 175.299 176.600 0.028 0.000 0.973 354 K CA -0.737 55.563 56.287 0.021 0.000 0.846 354 K CB 1.735 34.251 32.500 0.027 0.000 1.100 354 K HN 0.512 nan 8.250 nan 0.000 0.438 355 L N 6.224 127.463 121.223 0.027 0.000 2.433 355 L HA 0.120 4.459 4.340 -0.000 0.000 0.284 355 L C 0.856 177.739 176.870 0.022 0.000 1.120 355 L CA 0.431 55.291 54.840 0.033 0.000 0.879 355 L CB -0.119 41.962 42.059 0.037 0.000 1.232 355 L HN 0.706 nan 8.230 nan 0.000 0.454 356 I N 0.132 120.716 120.570 0.022 0.000 3.228 356 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 356 I C -0.109 176.005 176.117 -0.005 0.000 1.221 356 I CA 0.204 61.510 61.300 0.010 0.000 1.458 356 I CB 0.052 38.060 38.000 0.014 0.000 1.105 356 I HN 0.501 nan 8.210 nan 0.000 0.445 357 T N 0.535 115.088 114.554 -0.003 0.000 2.923 357 T HA 0.618 4.967 4.350 -0.000 0.000 0.311 357 T C 0.275 174.963 174.700 -0.019 0.000 1.183 357 T CA -0.075 62.011 62.100 -0.023 0.000 1.020 357 T CB 1.682 70.528 68.868 -0.037 0.000 1.165 357 T HN 0.534 nan 8.240 nan 0.000 0.482 358 G N 1.648 110.417 108.800 -0.052 0.000 2.611 358 G HA2 0.133 4.093 3.960 -0.000 0.000 0.301 358 G HA3 0.133 4.093 3.960 -0.000 0.000 0.301 358 G C 0.934 175.776 174.900 -0.096 0.000 1.233 358 G CA 0.920 45.968 45.100 -0.087 0.000 0.993 358 G HN 2.429 nan 8.290 nan 0.000 0.553 359 G N -0.840 107.891 108.800 -0.116 0.000 2.273 359 G HA2 0.070 4.030 3.960 -0.000 0.000 0.280 359 G HA3 0.070 4.030 3.960 -0.000 0.000 0.280 359 G C 0.142 174.843 174.900 -0.332 0.000 1.047 359 G CA 2.001 47.065 45.100 -0.060 0.000 0.869 359 G HN 1.806 nan 8.290 nan 0.000 0.502 360 K N -0.790 119.160 120.400 -0.751 0.000 2.443 360 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 360 K C -0.325 175.788 176.600 -0.811 0.000 0.972 360 K CA -1.199 54.748 56.287 -0.568 0.000 0.833 360 K CB 2.087 34.433 32.500 -0.258 0.000 1.317 360 K HN 0.174 nan 8.250 nan 0.000 0.441 361 E N 1.174 121.186 120.200 -0.313 0.000 2.383 361 E HA 0.075 4.425 4.350 -0.000 0.000 0.264 361 E C 0.018 176.573 176.600 -0.074 0.000 1.050 361 E CA -0.095 56.263 56.400 -0.071 0.000 0.896 361 E CB 0.704 30.463 29.700 0.099 0.000 0.982 361 E HN 0.437 nan 8.360 nan 0.000 0.424 362 L N 1.436 122.669 121.223 0.016 0.000 2.966 362 L HA 0.312 4.652 4.340 -0.000 0.000 0.262 362 L C 0.484 177.384 176.870 0.049 0.000 1.165 362 L CA -0.063 54.783 54.840 0.009 0.000 0.978 362 L CB 0.624 42.690 42.059 0.012 0.000 1.337 362 L HN 0.780 nan 8.230 nan 0.000 0.563 363 G N -0.620 108.245 108.800 0.109 0.000 3.055 363 G HA2 0.297 4.257 3.960 -0.000 0.000 0.685 363 G HA3 0.297 4.257 3.960 -0.000 0.000 0.685 363 G C 0.235 175.275 174.900 0.233 0.000 1.212 363 G CA -0.540 44.628 45.100 0.114 0.000 0.822 363 G HN 0.515 nan 8.290 nan 0.000 0.610 364 G N 0.222 109.124 108.800 0.170 0.000 2.591 364 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.298 364 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.298 364 G C 1.175 176.145 174.900 0.118 0.000 1.195 364 G CA 0.889 46.089 45.100 0.165 0.000 0.989 364 G HN 1.672 nan 8.290 nan 0.000 0.551 365 L N 0.546 121.784 121.223 0.025 0.000 2.607 365 L HA 0.391 4.730 4.340 -0.000 0.000 0.228 365 L C 0.458 177.232 176.870 -0.160 0.000 1.123 365 L CA -0.329 54.443 54.840 -0.113 0.000 0.890 365 L CB -0.071 41.850 42.059 -0.231 0.000 1.103 365 L HN 0.231 nan 8.230 nan 0.000 0.468 366 F N -0.087 119.902 119.950 0.064 0.000 2.443 366 F HA 0.249 4.776 4.527 -0.000 0.000 0.353 366 F C 0.015 175.910 175.800 0.159 0.000 1.101 366 F CA 0.014 58.064 58.000 0.084 0.000 1.226 366 F CB 0.493 39.513 39.000 0.033 0.000 1.140 366 F HN -0.210 nan 8.300 nan 0.000 0.557 367 F N 2.333 122.373 119.950 0.149 0.000 2.581 367 F HA 0.301 4.828 4.527 -0.000 0.000 0.311 367 F C -0.458 175.392 175.800 0.084 0.000 1.113 367 F CA -0.917 57.137 58.000 0.091 0.000 0.935 367 F CB 1.420 40.450 39.000 0.049 0.000 1.232 367 F HN 0.466 nan 8.300 nan 0.000 0.445 368 E N 6.523 126.475 120.200 -0.414 0.000 2.259 368 E HA 0.310 4.660 4.350 -0.000 0.000 0.281 368 E C -2.440 174.128 176.600 -0.054 0.000 1.037 368 E CA -2.141 54.134 56.400 -0.210 0.000 0.854 368 E CB 0.979 30.508 29.700 -0.285 0.000 1.051 368 E HN 0.207 nan 8.360 nan 0.000 0.409 369 P HA 0.036 nan 4.420 nan 0.000 0.264 369 P C -0.615 176.716 177.300 0.052 0.000 1.183 369 P CA 0.165 63.307 63.100 0.069 0.000 0.763 369 P CB 0.868 32.428 31.700 -0.233 0.000 0.807 370 G N 2.062 110.982 108.800 0.199 0.000 2.605 370 G HA2 0.787 4.747 3.960 -0.000 0.000 0.296 370 G HA3 0.787 4.747 3.960 -0.000 0.000 0.296 370 G C -1.523 173.487 174.900 0.183 0.000 1.304 370 G CA -0.720 44.470 45.100 0.150 0.000 0.941 370 G HN 0.387 nan 8.290 nan 0.000 0.475 371 I N 0.197 120.833 120.570 0.110 0.000 2.569 371 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 371 I C -0.831 175.327 176.117 0.068 0.000 1.088 371 I CA -0.579 60.778 61.300 0.094 0.000 1.047 371 I CB 2.413 40.447 38.000 0.057 0.000 1.237 371 I HN 0.102 nan 8.210 nan 0.000 0.421 372 L N 5.026 126.286 121.223 0.062 0.000 2.329 372 L HA 0.617 4.957 4.340 -0.000 0.000 0.279 372 L C 0.234 177.133 176.870 0.048 0.000 1.014 372 L CA -0.444 54.421 54.840 0.041 0.000 0.814 372 L CB 2.168 44.238 42.059 0.018 0.000 1.257 372 L HN 0.660 nan 8.230 nan 0.000 0.424 373 T N -1.913 112.683 114.554 0.070 0.000 2.949 373 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 373 T C 0.760 175.515 174.700 0.091 0.000 1.034 373 T CA -0.151 62.044 62.100 0.159 0.000 1.018 373 T CB 1.677 70.674 68.868 0.215 0.000 1.135 373 T HN 0.933 nan 8.240 nan 0.000 0.532 374 G N 0.330 109.205 108.800 0.124 0.000 2.323 374 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.292 374 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.292 374 G C -0.031 174.800 174.900 -0.115 0.000 1.040 374 G CA 0.026 45.105 45.100 -0.034 0.000 0.942 374 G HN 1.048 nan 8.290 nan 0.000 0.506 375 V N 0.787 120.568 119.914 -0.223 0.000 2.649 375 V HA 0.728 4.848 4.120 -0.000 0.000 0.292 375 V C 0.960 176.694 176.094 -0.600 0.000 1.055 375 V CA 0.503 62.477 62.300 -0.542 0.000 1.023 375 V CB 1.347 32.591 31.823 -0.965 0.000 0.992 375 V HN 0.844 nan 8.190 nan 0.000 0.480 376 T N -0.372 113.941 114.554 -0.402 0.000 2.901 376 T HA 0.323 4.673 4.350 -0.000 0.000 0.293 376 T C 0.885 175.672 174.700 0.144 0.000 1.084 376 T CA 0.017 62.092 62.100 -0.042 0.000 1.008 376 T CB 1.598 70.472 68.868 0.009 0.000 1.170 376 T HN 0.687 nan 8.240 nan 0.000 0.509 377 S N -0.174 115.710 115.700 0.307 0.000 2.537 377 S HA -0.119 4.351 4.470 -0.000 0.000 0.240 377 S C 1.075 175.782 174.600 0.177 0.000 0.981 377 S CA 0.959 59.350 58.200 0.319 0.000 0.948 377 S CB -0.731 62.616 63.200 0.246 0.000 0.759 377 S HN 0.873 nan 8.310 nan 0.000 0.531 378 D N 0.076 120.540 120.400 0.107 0.000 2.340 378 D HA 0.114 4.754 4.640 -0.000 0.000 0.217 378 D C 0.334 176.657 176.300 0.038 0.000 1.081 378 D CA -0.184 53.854 54.000 0.063 0.000 0.842 378 D CB -0.037 40.789 40.800 0.042 0.000 0.934 378 D HN 0.415 nan 8.370 nan 0.000 0.511 379 M N 0.667 120.287 119.600 0.033 0.000 2.314 379 M HA 0.130 4.610 4.480 -0.000 0.000 0.342 379 M C 1.065 177.358 176.300 -0.013 0.000 1.171 379 M CA -0.831 54.461 55.300 -0.013 0.000 1.098 379 M CB 2.482 35.041 32.600 -0.067 0.000 1.559 379 M HN -0.182 nan 8.290 nan 0.000 0.459 380 L N 3.314 124.490 121.223 -0.079 0.000 2.051 380 L HA -0.159 4.180 4.340 -0.000 0.000 0.214 380 L C 2.056 178.793 176.870 -0.221 0.000 1.076 380 L CA 1.871 56.617 54.840 -0.155 0.000 0.758 380 L CB -0.393 41.517 42.059 -0.249 0.000 0.890 380 L HN 0.700 nan 8.230 nan 0.000 0.433 381 V N -0.500 119.264 119.914 -0.249 0.000 2.720 381 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 381 V C 2.397 178.597 176.094 0.176 0.000 1.082 381 V CA 1.587 63.839 62.300 -0.079 0.000 1.101 381 V CB -0.463 31.400 31.823 0.066 0.000 0.693 381 V HN 0.585 nan 8.190 nan 0.000 0.479 382 A N -1.215 121.744 122.820 0.232 0.000 2.119 382 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 382 A C 1.987 179.693 177.584 0.203 0.000 1.152 382 A CA 0.925 53.153 52.037 0.320 0.000 0.708 382 A CB -0.131 19.115 19.000 0.410 0.000 0.805 382 A HN 0.443 nan 8.150 nan 0.000 0.460 383 K N -0.604 119.889 120.400 0.155 0.000 2.438 383 K HA 0.240 4.560 4.320 -0.000 0.000 0.206 383 K C -0.207 176.512 176.600 0.198 0.000 1.081 383 K CA 0.180 56.560 56.287 0.156 0.000 1.053 383 K CB 0.844 33.406 32.500 0.103 0.000 0.908 383 K HN 0.679 nan 8.250 nan 0.000 0.556 384 E N 0.907 121.225 120.200 0.196 0.000 2.308 384 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 384 E C -1.339 175.469 176.600 0.346 0.000 0.890 384 E CA -0.326 56.227 56.400 0.255 0.000 0.754 384 E CB 1.663 31.497 29.700 0.224 0.000 1.207 384 E HN -0.054 nan 8.360 nan 0.000 0.426 385 E N 1.986 122.354 120.200 0.281 0.000 2.324 385 E HA 0.069 4.418 4.350 -0.000 0.000 0.271 385 E C 0.257 177.023 176.600 0.276 0.000 1.028 385 E CA 0.185 56.751 56.400 0.277 0.000 0.890 385 E CB 1.192 31.034 29.700 0.236 0.000 1.004 385 E HN 0.533 nan 8.360 nan 0.000 0.431 386 T N 3.043 117.734 114.554 0.228 0.000 2.812 386 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 386 T C 0.581 175.321 174.700 0.065 0.000 1.042 386 T CA 0.331 62.394 62.100 -0.061 0.000 1.140 386 T CB -0.217 68.669 68.868 0.030 0.000 0.870 386 T HN 0.651 nan 8.240 nan 0.000 0.445 387 F N 0.925 120.842 119.950 -0.054 0.000 3.074 387 F HA -0.144 4.382 4.527 -0.000 0.000 0.287 387 F C 0.663 176.441 175.800 -0.037 0.000 0.932 387 F CA 0.164 58.152 58.000 -0.021 0.000 0.995 387 F CB -1.097 37.913 39.000 0.017 0.000 0.966 387 F HN 0.397 nan 8.300 nan 0.000 0.721 388 G N -0.329 108.455 108.800 -0.027 0.000 2.608 388 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 388 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 388 G C -3.207 171.688 174.900 -0.008 0.000 1.425 388 G CA -0.790 44.284 45.100 -0.044 0.000 0.787 388 G HN -0.200 nan 8.290 nan 0.000 0.484 389 P HA 0.341 nan 4.420 nan 0.000 0.225 389 P C -0.960 176.554 177.300 0.356 0.000 1.813 389 P CA -0.125 63.139 63.100 0.273 0.000 1.013 389 P CB 0.363 32.308 31.700 0.408 0.000 1.961 390 L N 1.603 122.909 121.223 0.137 0.000 2.406 390 L HA 0.726 5.066 4.340 -0.000 0.000 0.272 390 L C -1.016 175.869 176.870 0.025 0.000 0.980 390 L CA -0.997 53.934 54.840 0.151 0.000 0.831 390 L CB 2.065 44.207 42.059 0.139 0.000 1.253 390 L HN 0.121 nan 8.230 nan 0.000 0.406 391 A N 6.680 129.538 122.820 0.063 0.000 2.322 391 A HA 0.846 5.166 4.320 -0.000 0.000 0.327 391 A C -2.666 174.951 177.584 0.056 0.000 1.394 391 A CA -1.287 50.749 52.037 -0.000 0.000 0.921 391 A CB 0.020 19.044 19.000 0.039 0.000 1.153 391 A HN 0.486 nan 8.150 nan 0.000 0.523 392 P HA 0.448 nan 4.420 nan 0.000 0.301 392 P C -0.840 176.517 177.300 0.096 0.000 1.348 392 P CA -0.184 62.947 63.100 0.051 0.000 0.826 392 P CB 1.120 32.859 31.700 0.064 0.000 0.945 393 L N 4.632 125.888 121.223 0.055 0.000 2.265 393 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 393 L C -0.132 176.880 176.870 0.236 0.000 1.033 393 L CA -0.494 54.434 54.840 0.146 0.000 0.814 393 L CB 0.131 42.208 42.059 0.029 0.000 1.203 393 L HN 0.262 nan 8.230 nan 0.000 0.423 394 F N 1.990 121.986 119.950 0.078 0.000 2.415 394 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 394 F C 0.782 176.774 175.800 0.321 0.000 1.119 394 F CA -0.713 57.334 58.000 0.078 0.000 1.069 394 F CB 1.578 40.401 39.000 -0.293 0.000 1.124 394 F HN 0.491 nan 8.300 nan 0.000 0.472 395 A N 4.518 127.569 122.820 0.385 0.000 2.340 395 A HA 0.715 5.035 4.320 -0.000 0.000 0.268 395 A C -0.897 176.912 177.584 0.375 0.000 1.100 395 A CA -0.251 51.919 52.037 0.221 0.000 0.803 395 A CB 0.188 19.039 19.000 -0.248 0.000 1.043 395 A HN 0.754 nan 8.150 nan 0.000 0.488 396 F N -0.731 119.313 119.950 0.157 0.000 2.643 396 F HA 0.662 5.188 4.527 -0.000 0.000 0.314 396 F C -0.244 175.598 175.800 0.069 0.000 1.096 396 F CA -1.027 57.040 58.000 0.112 0.000 0.953 396 F CB 1.199 40.262 39.000 0.105 0.000 1.345 396 F HN 0.409 nan 8.300 nan 0.000 0.468 397 D N -0.154 120.364 120.400 0.196 0.000 2.566 397 D HA 0.076 4.716 4.640 -0.000 0.000 0.253 397 D C 0.571 176.990 176.300 0.200 0.000 0.992 397 D CA 1.575 55.623 54.000 0.080 0.000 0.940 397 D CB 0.460 41.310 40.800 0.083 0.000 1.095 397 D HN 0.675 nan 8.370 nan 0.000 0.480 398 T N -1.727 113.028 114.554 0.334 0.000 2.932 398 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 398 T C 0.920 175.851 174.700 0.385 0.000 1.039 398 T CA -0.726 61.556 62.100 0.304 0.000 1.024 398 T CB 3.044 72.009 68.868 0.161 0.000 1.090 398 T HN -0.071 nan 8.240 nan 0.000 0.496 399 E N 0.617 121.040 120.200 0.372 0.000 2.070 399 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 399 E C 1.488 178.140 176.600 0.086 0.000 1.004 399 E CA 1.824 58.420 56.400 0.327 0.000 0.805 399 E CB -0.069 29.753 29.700 0.204 0.000 0.744 399 E HN 0.782 nan 8.360 nan 0.000 0.451 400 E N 0.727 120.962 120.200 0.057 0.000 2.058 400 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 400 E C 1.905 178.483 176.600 -0.036 0.000 0.997 400 E CA 1.605 58.003 56.400 -0.003 0.000 0.801 400 E CB -0.242 29.463 29.700 0.008 0.000 0.746 400 E HN 0.446 nan 8.360 nan 0.000 0.450 401 E N 0.374 120.572 120.200 -0.003 0.000 2.058 401 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 401 E C 2.094 178.591 176.600 -0.172 0.000 0.997 401 E CA 1.447 57.829 56.400 -0.031 0.000 0.801 401 E CB -0.161 29.581 29.700 0.070 0.000 0.746 401 E HN 0.170 nan 8.360 nan 0.000 0.450 402 V N 0.676 120.396 119.914 -0.322 0.000 2.515 402 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 402 V C 2.217 177.976 176.094 -0.557 0.000 1.058 402 V CA 1.416 63.286 62.300 -0.716 0.000 1.064 402 V CB -0.261 30.691 31.823 -1.452 0.000 0.675 402 V HN 0.352 nan 8.190 nan 0.000 0.461 403 I N 0.118 120.488 120.570 -0.334 0.000 2.252 403 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 403 I C 2.658 178.651 176.117 -0.207 0.000 1.102 403 I CA 1.457 62.609 61.300 -0.246 0.000 1.385 403 I CB -0.571 37.331 38.000 -0.164 0.000 1.064 403 I HN 0.366 nan 8.210 nan 0.000 0.414 404 A N 0.156 122.870 122.820 -0.175 0.000 1.902 404 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 404 A C 2.232 179.727 177.584 -0.148 0.000 1.181 404 A CA 1.604 53.564 52.037 -0.128 0.000 0.623 404 A CB -0.602 18.345 19.000 -0.089 0.000 0.818 404 A HN 0.474 nan 8.150 nan 0.000 0.443 405 Q N -0.774 118.892 119.800 -0.224 0.000 2.123 405 Q HA 0.002 4.341 4.340 -0.000 0.000 0.199 405 Q C 2.406 178.233 176.000 -0.287 0.000 0.966 405 Q CA 1.041 56.705 55.803 -0.233 0.000 0.845 405 Q CB -0.360 28.212 28.738 -0.276 0.000 0.907 405 Q HN 0.677 nan 8.270 nan 0.000 0.439 406 A N 1.764 124.332 122.820 -0.421 0.000 1.908 406 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 406 A C 1.706 179.299 177.584 0.015 0.000 1.181 406 A CA 1.647 53.528 52.037 -0.260 0.000 0.627 406 A CB -0.381 18.446 19.000 -0.289 0.000 0.818 406 A HN 0.285 nan 8.150 nan 0.000 0.445 407 N N 0.099 118.785 118.700 -0.024 0.000 2.463 407 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 407 N C 0.008 175.492 175.510 -0.042 0.000 1.078 407 N CA 0.620 53.663 53.050 -0.011 0.000 0.902 407 N CB -0.242 38.214 38.487 -0.052 0.000 0.970 407 N HN 0.439 nan 8.380 nan 0.000 0.451 408 D N 1.039 121.417 120.400 -0.037 0.000 2.597 408 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 408 D C -0.638 175.658 176.300 -0.007 0.000 1.120 408 D CA 0.346 54.328 54.000 -0.029 0.000 1.083 408 D CB -0.310 40.477 40.800 -0.021 0.000 1.116 408 D HN -0.049 nan 8.370 nan 0.000 0.487 409 T N 0.594 115.125 114.554 -0.039 0.000 2.886 409 T HA 0.209 4.559 4.350 -0.000 0.000 0.330 409 T C 1.136 175.730 174.700 -0.177 0.000 1.488 409 T CA -0.737 61.336 62.100 -0.045 0.000 1.054 409 T CB 0.483 69.404 68.868 0.089 0.000 1.348 409 T HN 0.158 nan 8.240 nan 0.000 0.489 410 I N 0.252 120.597 120.570 -0.375 0.000 3.291 410 I HA 0.387 4.556 4.170 -0.000 0.000 0.279 410 I C -0.286 175.503 176.117 -0.546 0.000 1.294 410 I CA 0.156 61.147 61.300 -0.515 0.000 1.428 410 I CB -0.286 37.327 38.000 -0.645 0.000 1.070 410 I HN 0.197 nan 8.210 nan 0.000 0.478 411 F N 1.653 121.570 119.950 -0.055 0.000 2.461 411 F HA 0.746 5.272 4.527 -0.000 0.000 0.332 411 F C 1.046 176.704 175.800 -0.236 0.000 1.073 411 F CA -1.215 56.744 58.000 -0.067 0.000 1.017 411 F CB 1.226 40.244 39.000 0.030 0.000 1.301 411 F HN -0.130 nan 8.300 nan 0.000 0.492 412 G N 0.598 109.395 108.800 -0.004 0.000 4.918 412 G HA2 0.279 4.239 3.960 -0.000 0.000 0.220 412 G HA3 0.279 4.239 3.960 -0.000 0.000 0.220 412 G C -0.584 174.287 174.900 -0.048 0.000 2.090 412 G CA -0.178 44.648 45.100 -0.456 0.000 0.632 412 G HN 0.510 nan 8.290 nan 0.000 0.234 413 L N 1.001 122.360 121.223 0.227 0.000 2.334 413 L HA 0.901 5.241 4.340 -0.000 0.000 0.195 413 L C 1.352 178.365 176.870 0.239 0.000 1.281 413 L CA 1.349 56.309 54.840 0.201 0.000 1.004 413 L CB -0.282 41.867 42.059 0.149 0.000 1.119 413 L HN 0.355 nan 8.230 nan 0.000 0.575 414 A N -0.819 122.110 122.820 0.181 0.000 2.306 414 A HA 0.839 5.159 4.320 -0.000 0.000 0.330 414 A C -0.891 176.506 177.584 -0.312 0.000 1.146 414 A CA 0.071 52.063 52.037 -0.076 0.000 0.827 414 A CB 0.815 19.735 19.000 -0.133 0.000 1.178 414 A HN 0.644 nan 8.150 nan 0.000 0.490 415 A N 0.368 122.792 122.820 -0.660 0.000 2.556 415 A HA 0.808 5.127 4.320 -0.000 0.000 0.294 415 A C -1.611 175.554 177.584 -0.699 0.000 1.091 415 A CA -0.453 51.151 52.037 -0.721 0.000 0.704 415 A CB 0.985 19.353 19.000 -1.053 0.000 1.300 415 A HN 0.911 nan 8.150 nan 0.000 0.406 416 Y N -0.328 119.903 120.300 -0.116 0.000 2.524 416 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 416 Y C -0.479 175.351 175.900 -0.116 0.000 1.005 416 Y CA -0.775 57.243 58.100 -0.137 0.000 1.025 416 Y CB 2.172 40.477 38.460 -0.259 0.000 1.275 416 Y HN 0.849 nan 8.280 nan 0.000 0.460 417 F N -0.574 119.311 119.950 -0.108 0.000 2.654 417 F HA 0.759 5.285 4.527 -0.000 0.000 0.308 417 F C -2.385 173.480 175.800 0.108 0.000 1.108 417 F CA -1.722 56.263 58.000 -0.025 0.000 0.957 417 F CB 1.546 40.584 39.000 0.064 0.000 1.309 417 F HN 0.396 nan 8.300 nan 0.000 0.446 418 Y N 1.042 121.397 120.300 0.092 0.000 2.331 418 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 418 Y C -0.037 176.069 175.900 0.343 0.000 0.960 418 Y CA -0.724 57.439 58.100 0.105 0.000 1.130 418 Y CB 2.292 40.800 38.460 0.079 0.000 1.164 418 Y HN 0.965 nan 8.280 nan 0.000 0.458 419 T N 2.057 116.828 114.554 0.362 0.000 2.942 419 T HA 0.211 4.561 4.350 -0.000 0.000 0.327 419 T C -0.153 174.699 174.700 0.254 0.000 1.360 419 T CA -0.618 61.668 62.100 0.311 0.000 1.055 419 T CB 1.317 70.299 68.868 0.190 0.000 1.261 419 T HN 0.653 nan 8.240 nan 0.000 0.485 420 E N 2.027 122.337 120.200 0.183 0.000 2.474 420 E HA 0.087 4.436 4.350 -0.000 0.000 0.195 420 E C 0.461 177.146 176.600 0.140 0.000 1.039 420 E CA -0.079 56.409 56.400 0.147 0.000 0.881 420 E CB 0.228 29.997 29.700 0.115 0.000 0.970 420 E HN 0.531 nan 8.360 nan 0.000 0.486 421 N N 0.712 119.480 118.700 0.114 0.000 2.444 421 N HA -0.003 4.737 4.740 -0.000 0.000 0.271 421 N C 0.462 176.035 175.510 0.104 0.000 1.069 421 N CA -0.136 52.971 53.050 0.095 0.000 0.965 421 N CB 0.688 39.191 38.487 0.026 0.000 1.092 421 N HN -0.131 nan 8.380 nan 0.000 0.476 422 F N 3.988 123.950 119.950 0.020 0.000 2.069 422 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 422 F C 2.270 178.063 175.800 -0.012 0.000 1.113 422 F CA 1.580 59.591 58.000 0.020 0.000 1.214 422 F CB -0.326 38.683 39.000 0.015 0.000 0.978 422 F HN 0.482 nan 8.300 nan 0.000 0.474 423 S N 0.271 115.931 115.700 -0.067 0.000 2.356 423 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 423 S C 2.132 176.585 174.600 -0.246 0.000 1.032 423 S CA 1.360 59.452 58.200 -0.181 0.000 1.005 423 S CB -0.455 62.732 63.200 -0.021 0.000 0.867 423 S HN 0.409 nan 8.310 nan 0.000 0.449 424 R N 1.129 121.507 120.500 -0.205 0.000 2.096 424 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 424 R C 2.334 178.454 176.300 -0.301 0.000 1.127 424 R CA 1.282 57.212 56.100 -0.284 0.000 0.968 424 R CB -0.476 29.615 30.300 -0.348 0.000 0.861 424 R HN 0.374 nan 8.270 nan 0.000 0.440 425 A N 1.524 124.201 122.820 -0.238 0.000 1.892 425 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 425 A C 2.077 179.503 177.584 -0.263 0.000 1.188 425 A CA 1.481 53.380 52.037 -0.229 0.000 0.631 425 A CB -0.486 18.325 19.000 -0.316 0.000 0.822 425 A HN 0.293 nan 8.150 nan 0.000 0.447 426 I N -0.417 119.923 120.570 -0.383 0.000 2.142 426 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 426 I C 2.643 178.603 176.117 -0.262 0.000 1.078 426 I CA 1.646 62.750 61.300 -0.327 0.000 1.343 426 I CB -1.423 36.349 38.000 -0.379 0.000 1.046 426 I HN 0.376 nan 8.210 nan 0.000 0.405 427 R N 0.227 120.565 120.500 -0.270 0.000 2.083 427 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 427 R C 2.347 178.468 176.300 -0.298 0.000 1.137 427 R CA 1.444 57.399 56.100 -0.242 0.000 0.951 427 R CB -0.505 29.661 30.300 -0.224 0.000 0.851 427 R HN 0.226 nan 8.270 nan 0.000 0.434 428 V N 0.964 120.611 119.914 -0.444 0.000 2.379 428 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 428 V C 2.542 178.258 176.094 -0.629 0.000 1.044 428 V CA 1.942 63.864 62.300 -0.631 0.000 1.036 428 V CB -0.381 30.830 31.823 -1.020 0.000 0.664 428 V HN 0.483 nan 8.190 nan 0.000 0.453 429 S N 0.411 115.787 115.700 -0.540 0.000 2.374 429 S HA -0.297 4.173 4.470 -0.000 0.000 0.227 429 S C 1.781 176.288 174.600 -0.155 0.000 1.037 429 S CA 2.029 60.113 58.200 -0.194 0.000 1.024 429 S CB -0.500 62.702 63.200 0.003 0.000 0.861 429 S HN 0.736 nan 8.310 nan 0.000 0.456 430 E N 1.351 121.449 120.200 -0.170 0.000 2.158 430 E HA 0.163 4.513 4.350 -0.000 0.000 0.191 430 E C 2.360 178.889 176.600 -0.117 0.000 0.982 430 E CA 0.733 57.060 56.400 -0.123 0.000 0.823 430 E CB -0.289 29.342 29.700 -0.116 0.000 0.766 430 E HN 0.721 nan 8.360 nan 0.000 0.468 431 A N 1.088 123.817 122.820 -0.152 0.000 2.016 431 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 431 A C 1.185 178.712 177.584 -0.096 0.000 1.162 431 A CA 0.207 52.168 52.037 -0.128 0.000 0.662 431 A CB -0.248 18.661 19.000 -0.152 0.000 0.812 431 A HN 0.083 nan 8.150 nan 0.000 0.450 432 L N 1.286 122.452 121.223 -0.094 0.000 2.410 432 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 432 L C -0.001 176.945 176.870 0.127 0.000 1.144 432 L CA -0.050 54.808 54.840 0.030 0.000 0.863 432 L CB 0.601 42.643 42.059 -0.028 0.000 1.140 432 L HN 0.338 nan 8.230 nan 0.000 0.463 433 E N 4.518 124.793 120.200 0.125 0.000 2.028 433 E HA 0.235 4.585 4.350 -0.000 0.000 0.275 433 E C -1.427 174.932 176.600 -0.402 0.000 1.171 433 E CA -0.069 56.259 56.400 -0.120 0.000 1.186 433 E CB 0.229 29.810 29.700 -0.197 0.000 1.256 433 E HN 0.357 nan 8.360 nan 0.000 0.474 434 Y N -1.605 118.654 120.300 -0.067 0.000 2.588 434 Y HA 0.333 4.883 4.550 -0.000 0.000 0.343 434 Y C 1.339 177.192 175.900 -0.078 0.000 1.065 434 Y CA -1.117 56.947 58.100 -0.060 0.000 1.038 434 Y CB 1.656 40.069 38.460 -0.077 0.000 1.297 434 Y HN 0.249 nan 8.280 nan 0.000 0.467 435 G N 0.916 109.748 108.800 0.053 0.000 2.572 435 G HA2 0.093 4.053 3.960 -0.000 0.000 0.216 435 G HA3 0.093 4.053 3.960 -0.000 0.000 0.216 435 G C 0.035 174.885 174.900 -0.084 0.000 1.133 435 G CA 0.456 45.541 45.100 -0.025 0.000 0.791 435 G HN 0.410 nan 8.290 nan 0.000 0.538 436 M N 0.284 119.840 119.600 -0.072 0.000 2.277 436 M HA 0.399 4.879 4.480 -0.000 0.000 0.282 436 M C -1.860 174.322 176.300 -0.197 0.000 1.074 436 M CA -0.491 54.693 55.300 -0.192 0.000 0.954 436 M CB 3.235 35.663 32.600 -0.287 0.000 1.672 436 M HN -0.264 nan 8.290 nan 0.000 0.471 437 V N 1.493 121.296 119.914 -0.186 0.000 2.483 437 V HA 0.749 4.868 4.120 -0.000 0.000 0.297 437 V C 0.225 176.224 176.094 -0.159 0.000 1.027 437 V CA -0.714 61.482 62.300 -0.173 0.000 0.855 437 V CB 1.922 33.729 31.823 -0.025 0.000 0.995 437 V HN 1.004 nan 8.190 nan 0.000 0.424 438 G N 1.838 110.498 108.800 -0.233 0.000 2.322 438 G HA2 0.470 4.430 3.960 -0.000 0.000 0.309 438 G HA3 0.470 4.430 3.960 -0.000 0.000 0.309 438 G C -0.648 174.159 174.900 -0.156 0.000 1.121 438 G CA -0.266 44.780 45.100 -0.090 0.000 0.886 438 G HN 0.890 nan 8.290 nan 0.000 0.447 439 H N 2.794 121.613 119.070 -0.418 0.000 2.595 439 H HA 0.186 4.742 4.556 -0.000 0.000 0.313 439 H C 0.199 175.083 175.328 -0.741 0.000 1.023 439 H CA -0.768 54.788 56.048 -0.820 0.000 1.218 439 H CB 0.326 29.663 29.762 -0.708 0.000 1.403 439 H HN 0.560 nan 8.280 nan 0.000 0.477 440 N N 2.590 120.618 118.700 -1.121 0.000 2.741 440 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 440 N C -0.741 174.179 175.510 -0.984 0.000 1.112 440 N CA 1.584 53.691 53.050 -1.572 0.000 0.750 440 N CB -1.127 36.793 38.487 -0.945 0.000 1.119 440 N HN 0.696 nan 8.380 nan 0.000 0.561 441 T N -2.888 111.317 114.554 -0.580 0.000 2.894 441 T HA 0.616 4.966 4.350 -0.000 0.000 0.309 441 T C 0.876 175.704 174.700 0.212 0.000 1.208 441 T CA 0.061 62.135 62.100 -0.044 0.000 1.016 441 T CB 1.496 70.344 68.868 -0.034 0.000 1.192 441 T HN 0.059 nan 8.240 nan 0.000 0.491 442 G N 1.913 110.893 108.800 0.300 0.000 3.126 442 G HA2 0.356 4.316 3.960 -0.000 0.000 0.224 442 G HA3 0.356 4.316 3.960 -0.000 0.000 0.224 442 G C 0.025 175.051 174.900 0.209 0.000 1.142 442 G CA -0.048 45.200 45.100 0.248 0.000 0.759 442 G HN 0.577 nan 8.290 nan 0.000 0.550 443 L N 1.636 122.976 121.223 0.194 0.000 2.342 443 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 443 L C 0.630 177.591 176.870 0.152 0.000 0.997 443 L CA -0.619 54.311 54.840 0.151 0.000 0.838 443 L CB 1.792 43.896 42.059 0.076 0.000 1.224 443 L HN 0.236 nan 8.230 nan 0.000 0.416 444 I N -2.212 118.479 120.570 0.201 0.000 4.082 444 I HA 0.276 4.445 4.170 -0.000 0.000 0.337 444 I C 0.532 176.841 176.117 0.321 0.000 1.352 444 I CA -0.032 61.388 61.300 0.201 0.000 1.097 444 I CB 0.922 39.019 38.000 0.161 0.000 1.048 444 I HN 0.308 nan 8.210 nan 0.000 0.393 445 S N 3.076 118.888 115.700 0.187 0.000 2.528 445 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 445 S C -0.314 174.295 174.600 0.014 0.000 1.297 445 S CA -0.315 57.907 58.200 0.036 0.000 1.052 445 S CB 0.402 63.393 63.200 -0.348 0.000 0.917 445 S HN 0.803 nan 8.310 nan 0.000 0.492 446 N N 0.708 119.412 118.700 0.007 0.000 3.339 446 N HA 0.183 4.923 4.740 -0.000 0.000 0.275 446 N C -0.127 175.195 175.510 -0.313 0.000 1.514 446 N CA -0.844 52.178 53.050 -0.046 0.000 0.879 446 N CB 0.392 38.850 38.487 -0.047 0.000 1.557 446 N HN 0.353 nan 8.380 nan 0.000 0.524 447 E N -0.167 119.650 120.200 -0.638 0.000 2.447 447 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 447 E C 0.958 176.962 176.600 -0.993 0.000 1.028 447 E CA 0.958 56.725 56.400 -1.055 0.000 0.876 447 E CB -0.122 28.763 29.700 -1.359 0.000 0.885 447 E HN 0.541 nan 8.360 nan 0.000 0.500 448 V N -1.952 117.484 119.914 -0.798 0.000 3.354 448 V HA 0.485 4.604 4.120 -0.000 0.000 0.258 448 V C 1.078 176.924 176.094 -0.414 0.000 1.159 448 V CA 0.246 61.949 62.300 -0.995 0.000 1.125 448 V CB -0.126 31.286 31.823 -0.685 0.000 0.774 448 V HN 0.304 nan 8.190 nan 0.000 0.464 449 A N 1.667 124.446 122.820 -0.069 0.000 2.330 449 A HA 0.889 5.209 4.320 -0.000 0.000 0.329 449 A C -2.934 174.819 177.584 0.282 0.000 1.135 449 A CA -2.174 49.928 52.037 0.108 0.000 0.817 449 A CB 1.141 20.194 19.000 0.089 0.000 1.269 449 A HN 0.267 nan 8.150 nan 0.000 0.469 450 P HA 0.453 nan 4.420 nan 0.000 0.285 450 P C -1.321 176.027 177.300 0.080 0.000 1.259 450 P CA 0.171 63.429 63.100 0.263 0.000 0.794 450 P CB 0.486 32.327 31.700 0.235 0.000 0.940 451 F N 2.034 122.051 119.950 0.113 0.000 2.507 451 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 451 F C 1.013 176.849 175.800 0.060 0.000 1.116 451 F CA 0.236 58.285 58.000 0.080 0.000 0.930 451 F CB 2.522 41.580 39.000 0.097 0.000 1.146 451 F HN 0.581 nan 8.300 nan 0.000 0.447 452 G N 1.097 109.976 108.800 0.130 0.000 2.324 452 G HA2 0.456 4.416 3.960 -0.000 0.000 0.293 452 G HA3 0.456 4.416 3.960 -0.000 0.000 0.293 452 G C -1.670 173.257 174.900 0.045 0.000 1.297 452 G CA -0.279 44.875 45.100 0.090 0.000 0.853 452 G HN 0.883 nan 8.290 nan 0.000 0.535 453 G N -1.272 107.555 108.800 0.045 0.000 2.481 453 G HA2 0.863 4.823 3.960 -0.000 0.000 0.315 453 G HA3 0.863 4.823 3.960 -0.000 0.000 0.315 453 G C 0.091 174.994 174.900 0.006 0.000 1.231 453 G CA 0.216 45.337 45.100 0.036 0.000 0.968 453 G HN 1.808 nan 8.290 nan 0.000 0.482 454 V N -0.818 119.081 119.914 -0.026 0.000 3.336 454 V HA 0.764 4.884 4.120 -0.000 0.000 0.314 454 V C 0.919 176.982 176.094 -0.053 0.000 1.088 454 V CA -0.436 61.832 62.300 -0.053 0.000 1.033 454 V CB 0.782 32.551 31.823 -0.089 0.000 1.181 454 V HN 1.088 nan 8.190 nan 0.000 0.449 455 K N -0.934 119.426 120.400 -0.067 0.000 1.867 455 K HA -0.300 4.020 4.320 -0.000 0.000 0.140 455 K C 1.069 177.653 176.600 -0.026 0.000 1.408 455 K CA 2.011 58.254 56.287 -0.073 0.000 0.461 455 K CB -1.144 31.281 32.500 -0.125 0.000 0.594 455 K HN 0.861 nan 8.250 nan 0.000 0.888 456 Q N 0.420 120.208 119.800 -0.019 0.000 2.322 456 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 456 Q C 0.719 176.852 176.000 0.222 0.000 0.923 456 Q CA 0.202 56.037 55.803 0.053 0.000 0.949 456 Q CB 0.366 29.072 28.738 -0.054 0.000 1.039 456 Q HN 0.320 nan 8.270 nan 0.000 0.496 457 S N -0.096 115.728 115.700 0.205 0.000 2.603 457 S HA 0.209 4.679 4.470 -0.000 0.000 0.220 457 S C 0.614 175.289 174.600 0.125 0.000 0.967 457 S CA 0.465 58.788 58.200 0.205 0.000 0.920 457 S CB 0.517 63.816 63.200 0.165 0.000 0.773 457 S HN 0.630 nan 8.310 nan 0.000 0.529 458 G N 0.383 109.243 108.800 0.099 0.000 2.302 458 G HA2 0.207 4.166 3.960 -0.000 0.000 0.276 458 G HA3 0.207 4.166 3.960 -0.000 0.000 0.276 458 G C -2.226 172.705 174.900 0.052 0.000 1.316 458 G CA -1.093 44.058 45.100 0.084 0.000 0.988 458 G HN 0.196 nan 8.290 nan 0.000 0.479 459 L N 0.285 121.537 121.223 0.048 0.000 2.493 459 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 459 L C 0.613 177.497 176.870 0.024 0.000 0.954 459 L CA 0.137 54.992 54.840 0.026 0.000 0.844 459 L CB 1.917 43.988 42.059 0.020 0.000 1.302 459 L HN 2.528 nan 8.230 nan 0.000 0.405 460 G N 2.011 110.820 108.800 0.015 0.000 2.712 460 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.683 460 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.683 460 G C -1.495 173.437 174.900 0.053 0.000 1.320 460 G CA -0.956 44.157 45.100 0.021 0.000 0.847 460 G HN 0.482 nan 8.290 nan 0.000 0.553 461 R N 0.202 120.757 120.500 0.091 0.000 2.744 461 R HA 0.634 4.974 4.340 -0.000 0.000 0.279 461 R C -0.366 176.067 176.300 0.220 0.000 0.977 461 R CA -0.727 55.465 56.100 0.154 0.000 0.906 461 R CB 1.929 32.326 30.300 0.162 0.000 1.197 461 R HN 0.753 nan 8.270 nan 0.000 0.463 462 E N -0.146 120.215 120.200 0.268 0.000 2.244 462 E HA 0.592 4.942 4.350 -0.000 0.000 0.266 462 E C -0.164 176.699 176.600 0.439 0.000 0.914 462 E CA -0.634 55.943 56.400 0.295 0.000 0.794 462 E CB 2.120 31.890 29.700 0.118 0.000 1.210 462 E HN 0.756 nan 8.360 nan 0.000 0.414 463 G N 1.720 110.870 108.800 0.583 0.000 2.877 463 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.279 463 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.279 463 G C -0.076 175.044 174.900 0.367 0.000 1.431 463 G CA -0.087 45.319 45.100 0.510 0.000 0.883 463 G HN 1.656 nan 8.290 nan 0.000 0.547 464 S N -2.583 113.080 115.700 -0.061 0.000 3.914 464 S HA -0.041 4.429 4.470 -0.000 0.000 0.674 464 S C 0.948 175.782 174.600 0.390 0.000 1.528 464 S CA 1.547 59.783 58.200 0.060 0.000 1.636 464 S CB -0.952 62.373 63.200 0.207 0.000 0.356 464 S HN 2.632 nan 8.310 nan 0.000 1.280 465 K N 0.308 120.861 120.400 0.254 0.000 2.519 465 K HA 0.109 4.428 4.320 -0.000 0.000 0.196 465 K C 1.150 177.711 176.600 -0.065 0.000 1.041 465 K CA 1.998 58.321 56.287 0.058 0.000 0.954 465 K CB -0.747 31.676 32.500 -0.128 0.000 0.774 465 K HN 0.688 nan 8.250 nan 0.000 0.480 466 Y N 0.238 120.706 120.300 0.279 0.000 2.482 466 Y HA 0.283 4.833 4.550 -0.000 0.000 0.270 466 Y C 2.390 178.463 175.900 0.289 0.000 1.152 466 Y CA 0.176 58.416 58.100 0.232 0.000 1.292 466 Y CB -0.282 38.278 38.460 0.166 0.000 1.070 466 Y HN 0.198 nan 8.280 nan 0.000 0.528 467 G N 0.288 109.421 108.800 0.554 0.000 2.402 467 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 467 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 467 G C 1.667 176.823 174.900 0.426 0.000 1.162 467 G CA 0.774 46.224 45.100 0.583 0.000 0.777 467 G HN 0.465 nan 8.290 nan 0.000 0.539 468 I N 1.212 122.076 120.570 0.490 0.000 2.546 468 I HA -0.088 4.081 4.170 -0.000 0.000 0.255 468 I C 2.860 179.129 176.117 0.253 0.000 1.163 468 I CA 1.433 62.915 61.300 0.304 0.000 1.457 468 I CB -0.112 38.076 38.000 0.315 0.000 1.092 468 I HN 0.477 nan 8.210 nan 0.000 0.434 469 E N 0.016 120.350 120.200 0.224 0.000 2.333 469 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 469 E C 1.278 177.925 176.600 0.078 0.000 1.007 469 E CA 0.712 57.203 56.400 0.152 0.000 0.845 469 E CB -0.339 29.457 29.700 0.161 0.000 0.766 469 E HN 0.524 nan 8.360 nan 0.000 0.507 470 E N 0.261 120.485 120.200 0.040 0.000 2.338 470 E HA -0.127 4.222 4.350 -0.000 0.000 0.197 470 E C 0.441 176.760 176.600 -0.468 0.000 1.007 470 E CA 0.845 57.109 56.400 -0.226 0.000 0.849 470 E CB -0.060 29.440 29.700 -0.332 0.000 0.774 470 E HN 0.581 nan 8.360 nan 0.000 0.506 471 Y N -0.521 119.792 120.300 0.023 0.000 2.612 471 Y HA 0.313 4.863 4.550 -0.000 0.000 0.250 471 Y C 0.534 176.451 175.900 0.029 0.000 1.175 471 Y CA -0.165 57.945 58.100 0.016 0.000 1.205 471 Y CB 0.714 39.169 38.460 -0.009 0.000 1.201 471 Y HN -0.179 nan 8.280 nan 0.000 0.532 472 L N 0.480 121.769 121.223 0.111 0.000 2.354 472 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 472 L C -0.308 176.596 176.870 0.057 0.000 1.005 472 L CA -1.003 53.890 54.840 0.089 0.000 0.819 472 L CB 2.017 44.130 42.059 0.089 0.000 1.311 472 L HN -0.089 nan 8.230 nan 0.000 0.423 473 E N 0.999 121.231 120.200 0.054 0.000 2.191 473 E HA 0.354 4.704 4.350 -0.000 0.000 0.274 473 E C -0.897 175.734 176.600 0.052 0.000 0.948 473 E CA -0.455 55.972 56.400 0.045 0.000 0.802 473 E CB 2.210 31.935 29.700 0.040 0.000 1.137 473 E HN 0.417 nan 8.360 nan 0.000 0.397 474 T N 2.672 117.258 114.554 0.054 0.000 2.771 474 T HA 0.246 4.596 4.350 -0.000 0.000 0.291 474 T C 0.160 174.904 174.700 0.074 0.000 0.954 474 T CA -0.226 61.913 62.100 0.064 0.000 1.045 474 T CB 0.681 69.587 68.868 0.063 0.000 0.917 474 T HN 0.162 nan 8.240 nan 0.000 0.484 475 K N 3.073 123.523 120.400 0.083 0.000 2.413 475 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 475 K C -1.507 175.180 176.600 0.146 0.000 0.946 475 K CA -0.831 55.512 56.287 0.092 0.000 0.823 475 K CB 0.931 33.464 32.500 0.056 0.000 1.109 475 K HN 0.589 nan 8.250 nan 0.000 0.427 476 Y N 6.267 126.579 120.300 0.021 0.000 2.350 476 Y HA 0.399 4.949 4.550 -0.000 0.000 0.340 476 Y C -1.064 174.847 175.900 0.019 0.000 1.006 476 Y CA -1.012 57.100 58.100 0.020 0.000 1.166 476 Y CB 0.453 38.925 38.460 0.019 0.000 1.168 476 Y HN 0.418 nan 8.280 nan 0.000 0.502 477 I N 6.996 127.479 120.570 -0.143 0.000 2.378 477 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 477 I C -0.807 175.107 176.117 -0.338 0.000 0.992 477 I CA -0.723 60.407 61.300 -0.283 0.000 1.154 477 I CB 1.366 39.309 38.000 -0.094 0.000 1.315 477 I HN 0.660 nan 8.210 nan 0.000 0.448 478 C N 5.466 124.491 119.300 -0.459 0.000 2.264 478 C HA 0.615 5.075 4.460 -0.000 0.000 0.322 478 C C 0.083 175.012 174.990 -0.102 0.000 1.210 478 C CA -0.126 58.744 59.018 -0.247 0.000 1.539 478 C CB -0.425 27.130 27.740 -0.309 0.000 2.167 478 C HN 0.796 nan 8.230 nan 0.000 0.463 479 S N 4.310 120.001 115.700 -0.016 0.000 2.456 479 S HA 0.735 5.205 4.470 -0.000 0.000 0.316 479 S C -0.003 174.651 174.600 0.089 0.000 1.089 479 S CA -0.394 57.820 58.200 0.023 0.000 1.101 479 S CB 1.488 64.705 63.200 0.027 0.000 0.995 479 S HN 1.072 nan 8.310 nan 0.000 0.468 480 A N 3.068 125.930 122.820 0.071 0.000 2.327 480 A HA 0.743 5.062 4.320 -0.000 0.000 0.283 480 A C -0.584 177.081 177.584 0.134 0.000 1.127 480 A CA -0.557 51.528 52.037 0.079 0.000 0.810 480 A CB 0.090 19.093 19.000 0.005 0.000 1.066 480 A HN 0.899 nan 8.150 nan 0.000 0.492 481 Y N -0.907 119.391 120.300 -0.003 0.000 2.576 481 Y HA 0.780 5.330 4.550 -0.000 0.000 0.346 481 Y C -0.005 175.894 175.900 -0.001 0.000 1.018 481 Y CA -0.886 57.213 58.100 -0.003 0.000 1.050 481 Y CB 0.948 39.407 38.460 -0.002 0.000 1.280 481 Y HN 0.710 nan 8.280 nan 0.000 0.474 482 K N 2.959 123.310 120.400 -0.083 0.000 2.312 482 K HA 0.447 4.767 4.320 -0.000 0.000 0.287 482 K C -0.319 176.197 176.600 -0.140 0.000 1.062 482 K CA -0.664 55.536 56.287 -0.145 0.000 0.934 482 K CB 0.040 32.524 32.500 -0.027 0.000 1.027 482 K HN 0.898 nan 8.250 nan 0.000 0.478 483 R N 0.000 120.337 120.500 -0.272 0.000 2.786 483 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 483 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 483 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535