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 2q28_1_B DATA FIRST_RESID 5 DATA SEQUENCE LQMTDGMHII VEALKQNNID TIYGVVGIPV TDMARHAQAE GIRYIGFRHE DATA SEQUENCE QSAGYAAAAS GFLTQKPGIC LTVSAPGFLN GLTALANATV NGFPMIMISG DATA SEQUENCE SSDRAIVDLQ QGDYEELDQM NAAKPYAKAA FRVNQPQDLG IALARAIRVS DATA SEQUENCE VSGRPGGVYL DLPANVLAAT MEKDEALTTI VKVENPSPAL LPCPKSVTSA DATA SEQUENCE ISLLAKAERP LIILGKGAAY SQADEQLREF IESAQIPFLP MSMAKGILED DATA SEQUENCE THPLSAAAAR SFALANADVV MLVGARLNWL LAHGKKGWAA DTQFIQLDIE DATA SEQUENCE PQEIDSNRPI AVPVVGDIAS SMQGMLAELK QNTFTTPLVW RDILNIHKQQ DATA SEQUENCE NAQKMHEKLS TDTQPLNYFN ALSAVRDVLR ENQDIYLVNE GANTLDNARN DATA SEQUENCE IIDMYKPRRR LDCGTWGVMG IGMGYAIGAS VTSGSPVVAI EGDSAFGFSG DATA SEQUENCE MEIETICRYN LPVTIVIFNN GGIYRGDGVD LSGAGAPSPT DLLHHARYDK DATA SEQUENCE LMDAFRGVGY NVTTTDELRH ALTTGIQSRK PTIINVVIDP AAGTESGHIT 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.856 176.870 -0.024 0.000 1.165 5 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 5 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 6 Q N 4.174 123.958 119.800 -0.026 0.000 2.314 6 Q HA 0.526 4.866 4.340 0.000 0.000 0.258 6 Q C -0.765 175.208 176.000 -0.045 0.000 0.954 6 Q CA -0.289 55.492 55.803 -0.037 0.000 0.890 6 Q CB 0.931 29.648 28.738 -0.035 0.000 1.210 6 Q HN 0.570 nan 8.270 nan 0.000 0.410 7 M N 1.546 121.109 119.600 -0.061 0.000 2.598 7 M HA 0.475 4.955 4.480 0.000 0.000 0.317 7 M C -0.042 176.191 176.300 -0.112 0.000 1.201 7 M CA -0.407 54.851 55.300 -0.070 0.000 0.971 7 M CB 1.529 34.091 32.600 -0.064 0.000 1.657 7 M HN 0.668 nan 8.290 nan 0.000 0.470 8 T N -0.176 114.314 114.554 -0.108 0.000 2.716 8 T HA 0.663 5.013 4.350 0.000 0.000 0.286 8 T C -1.871 172.768 174.700 -0.101 0.000 1.052 8 T CA -0.463 61.538 62.100 -0.165 0.000 1.024 8 T CB 1.776 70.577 68.868 -0.112 0.000 1.349 8 T HN 0.793 nan 8.240 nan 0.000 0.525 9 D N -1.169 119.193 120.400 -0.064 0.000 2.566 9 D HA 0.487 5.127 4.640 0.000 0.000 0.254 9 D C 1.382 177.718 176.300 0.060 0.000 1.090 9 D CA -0.130 53.876 54.000 0.011 0.000 1.034 9 D CB 0.355 41.169 40.800 0.022 0.000 1.434 9 D HN 0.670 nan 8.370 nan 0.000 0.509 10 G N -0.143 108.682 108.800 0.042 0.000 2.505 10 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 10 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 10 G C 1.208 176.141 174.900 0.054 0.000 1.145 10 G CA 1.321 46.445 45.100 0.040 0.000 0.761 10 G HN 0.462 nan 8.290 nan 0.000 0.571 11 M N 0.111 119.746 119.600 0.058 0.000 2.117 11 M HA -0.068 4.412 4.480 0.000 0.000 0.262 11 M C 2.294 178.602 176.300 0.013 0.000 1.065 11 M CA 1.779 57.091 55.300 0.021 0.000 1.114 11 M CB -0.801 31.786 32.600 -0.022 0.000 1.361 11 M HN 0.374 nan 8.290 nan 0.000 0.408 12 H N 0.091 119.142 119.070 -0.032 0.000 2.357 12 H HA 0.009 4.565 4.556 0.000 0.000 0.301 12 H C 2.048 177.416 175.328 0.067 0.000 1.082 12 H CA 2.215 58.265 56.048 0.003 0.000 1.342 12 H CB -0.267 29.444 29.762 -0.085 0.000 1.389 12 H HN 0.385 nan 8.280 nan 0.000 0.511 13 I N -0.419 120.241 120.570 0.150 0.000 2.127 13 I HA -0.243 3.928 4.170 0.000 0.000 0.241 13 I C 2.219 178.377 176.117 0.068 0.000 1.075 13 I CA 1.130 62.483 61.300 0.089 0.000 1.334 13 I CB -0.172 37.860 38.000 0.054 0.000 1.040 13 I HN 0.214 nan 8.210 nan 0.000 0.405 14 I N 0.275 120.879 120.570 0.058 0.000 2.286 14 I HA -0.208 3.962 4.170 0.000 0.000 0.248 14 I C 2.308 178.452 176.117 0.046 0.000 1.115 14 I CA 1.493 62.818 61.300 0.042 0.000 1.392 14 I CB -0.163 37.857 38.000 0.033 0.000 1.065 14 I HN -0.070 nan 8.210 nan 0.000 0.418 15 V N 0.584 120.536 119.914 0.064 0.000 2.295 15 V HA -0.290 3.830 4.120 0.000 0.000 0.246 15 V C 2.545 178.660 176.094 0.035 0.000 1.049 15 V CA 2.136 64.464 62.300 0.047 0.000 1.024 15 V CB -0.866 31.000 31.823 0.072 0.000 0.648 15 V HN 0.492 nan 8.190 nan 0.000 0.447 16 E N 0.853 121.094 120.200 0.068 0.000 2.085 16 E HA -0.205 4.146 4.350 0.000 0.000 0.194 16 E C 2.094 178.712 176.600 0.031 0.000 0.994 16 E CA 1.786 58.218 56.400 0.053 0.000 0.801 16 E CB -0.531 29.215 29.700 0.077 0.000 0.743 16 E HN 0.512 nan 8.360 nan 0.000 0.453 17 A N 0.430 123.269 122.820 0.031 0.000 1.902 17 A HA -0.142 4.178 4.320 0.000 0.000 0.217 17 A C 2.342 179.936 177.584 0.016 0.000 1.181 17 A CA 1.530 53.578 52.037 0.019 0.000 0.623 17 A CB -0.772 18.237 19.000 0.015 0.000 0.818 17 A HN 0.353 nan 8.150 nan 0.000 0.443 18 L N -0.755 120.479 121.223 0.018 0.000 2.046 18 L HA -0.214 4.126 4.340 0.000 0.000 0.208 18 L C 2.642 179.516 176.870 0.007 0.000 1.077 18 L CA 1.731 56.581 54.840 0.016 0.000 0.747 18 L CB -0.442 41.628 42.059 0.018 0.000 0.896 18 L HN 0.356 nan 8.230 nan 0.000 0.432 19 K N -0.230 120.170 120.400 0.001 0.000 2.032 19 K HA -0.220 4.100 4.320 0.000 0.000 0.209 19 K C 2.129 178.729 176.600 -0.001 0.000 1.048 19 K CA 1.501 57.784 56.287 -0.006 0.000 0.927 19 K CB -0.183 32.310 32.500 -0.011 0.000 0.712 19 K HN 0.402 nan 8.250 nan 0.000 0.441 20 Q N 0.294 120.096 119.800 0.005 0.000 2.226 20 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 20 Q C 0.706 176.709 176.000 0.005 0.000 0.975 20 Q CA 1.127 56.933 55.803 0.005 0.000 0.866 20 Q CB -0.116 28.627 28.738 0.007 0.000 0.915 20 Q HN 0.326 nan 8.270 nan 0.000 0.440 21 N N 0.415 119.119 118.700 0.007 0.000 2.276 21 N HA 0.082 4.822 4.740 0.000 0.000 0.212 21 N C -0.934 174.581 175.510 0.010 0.000 1.127 21 N CA -0.115 52.941 53.050 0.010 0.000 0.834 21 N CB 0.282 38.778 38.487 0.014 0.000 1.014 21 N HN 0.204 nan 8.380 nan 0.000 0.491 22 N N 0.012 118.714 118.700 0.004 0.000 2.747 22 N HA -0.153 4.587 4.740 0.000 0.000 0.249 22 N C -1.069 174.442 175.510 0.002 0.000 1.107 22 N CA 0.042 53.092 53.050 0.001 0.000 0.707 22 N CB -0.598 37.889 38.487 0.000 0.000 1.054 22 N HN 0.186 nan 8.380 nan 0.000 0.555 23 I N 1.128 121.700 120.570 0.003 0.000 2.452 23 I HA 0.014 4.184 4.170 0.000 0.000 0.287 23 I C 1.166 177.273 176.117 -0.017 0.000 1.079 23 I CA 0.453 61.754 61.300 0.002 0.000 1.387 23 I CB 0.790 38.796 38.000 0.011 0.000 1.404 23 I HN 0.125 nan 8.210 nan 0.000 0.522 24 D N 3.763 124.146 120.400 -0.028 0.000 2.388 24 D HA 0.062 4.702 4.640 0.000 0.000 0.208 24 D C 0.253 176.500 176.300 -0.088 0.000 1.035 24 D CA 0.894 54.865 54.000 -0.048 0.000 0.875 24 D CB 0.865 41.640 40.800 -0.042 0.000 0.984 24 D HN 0.442 nan 8.370 nan 0.000 0.508 25 T N 0.563 115.044 114.554 -0.122 0.000 2.933 25 T HA 0.556 4.906 4.350 0.000 0.000 0.305 25 T C -0.323 174.208 174.700 -0.282 0.000 1.092 25 T CA -0.495 61.448 62.100 -0.262 0.000 1.008 25 T CB 2.317 70.946 68.868 -0.399 0.000 1.102 25 T HN -0.181 nan 8.240 nan 0.000 0.469 26 I N 2.500 122.884 120.570 -0.311 0.000 2.465 26 I HA 0.445 4.616 4.170 0.000 0.000 0.291 26 I C -1.261 174.607 176.117 -0.414 0.000 1.014 26 I CA -0.997 60.184 61.300 -0.198 0.000 1.093 26 I CB 1.643 39.690 38.000 0.078 0.000 1.267 26 I HN 0.595 nan 8.210 nan 0.000 0.431 27 Y N 4.020 124.300 120.300 -0.033 0.000 2.331 27 Y HA 0.758 5.308 4.550 0.000 0.000 0.338 27 Y C 0.666 176.564 175.900 -0.002 0.000 0.976 27 Y CA -0.460 57.641 58.100 0.001 0.000 1.137 27 Y CB 1.857 40.328 38.460 0.017 0.000 1.172 27 Y HN 0.648 nan 8.280 nan 0.000 0.478 28 G N 0.798 109.705 108.800 0.178 0.000 2.619 28 G HA2 0.621 4.582 3.960 0.000 0.000 0.305 28 G HA3 0.621 4.582 3.960 0.000 0.000 0.305 28 G C -2.183 172.946 174.900 0.382 0.000 1.330 28 G CA -0.797 44.467 45.100 0.275 0.000 0.789 28 G HN 0.356 nan 8.290 nan 0.000 0.487 29 V N 0.616 120.721 119.914 0.318 0.000 2.623 29 V HA 0.618 4.739 4.120 0.000 0.000 0.304 29 V C 0.590 176.820 176.094 0.226 0.000 1.054 29 V CA -0.540 61.929 62.300 0.281 0.000 0.882 29 V CB 1.131 33.053 31.823 0.166 0.000 1.002 29 V HN 1.151 nan 8.190 nan 0.000 0.424 30 V N 2.040 122.073 119.914 0.198 0.000 3.561 30 V HA 1.134 5.254 4.120 0.000 0.000 0.290 30 V C 0.509 176.657 176.094 0.088 0.000 1.052 30 V CA 0.241 62.606 62.300 0.109 0.000 0.973 30 V CB 1.152 32.986 31.823 0.018 0.000 1.243 30 V HN 1.845 nan 8.190 nan 0.000 0.432 31 G N -0.935 107.906 108.800 0.068 0.000 2.353 31 G HA2 0.111 4.071 3.960 0.000 0.000 0.424 31 G HA3 0.111 4.071 3.960 0.000 0.000 0.424 31 G C -1.005 173.946 174.900 0.084 0.000 1.320 31 G CA -0.586 44.561 45.100 0.079 0.000 0.995 31 G HN 0.996 nan 8.290 nan 0.000 0.580 32 I N 1.975 122.610 120.570 0.107 0.000 2.710 32 I HA 0.217 4.387 4.170 0.000 0.000 0.286 32 I C -1.147 175.053 176.117 0.138 0.000 1.181 32 I CA -0.984 60.370 61.300 0.091 0.000 1.430 32 I CB 1.310 39.342 38.000 0.054 0.000 1.367 32 I HN 0.333 nan 8.210 nan 0.000 0.577 33 P HA 0.085 nan 4.420 nan 0.000 0.274 33 P C 0.460 177.782 177.300 0.037 0.000 1.673 33 P CA 0.098 63.224 63.100 0.043 0.000 1.193 33 P CB 0.193 31.916 31.700 0.038 0.000 1.571 34 V N -5.000 114.942 119.914 0.046 0.000 3.528 34 V HA 0.144 4.264 4.120 0.000 0.000 0.294 34 V C 1.679 177.773 176.094 0.000 0.000 1.404 34 V CA 0.446 62.767 62.300 0.036 0.000 1.065 34 V CB -0.996 30.867 31.823 0.068 0.000 0.904 34 V HN -0.128 nan 8.190 nan 0.000 0.435 35 T N 1.274 115.824 114.554 -0.007 0.000 2.684 35 T HA -0.183 4.167 4.350 0.000 0.000 0.267 35 T C 1.516 176.180 174.700 -0.061 0.000 1.036 35 T CA 2.467 64.541 62.100 -0.043 0.000 1.148 35 T CB -0.398 68.456 68.868 -0.023 0.000 0.863 35 T HN 0.531 nan 8.240 nan 0.000 0.436 36 D N 0.675 121.052 120.400 -0.037 0.000 2.149 36 D HA -0.070 4.570 4.640 0.000 0.000 0.198 36 D C 1.948 178.225 176.300 -0.038 0.000 0.990 36 D CA 0.796 54.774 54.000 -0.037 0.000 0.839 36 D CB -0.406 40.375 40.800 -0.032 0.000 0.948 36 D HN 0.334 nan 8.370 nan 0.000 0.460 37 M N 0.374 119.954 119.600 -0.033 0.000 2.086 37 M HA -0.194 4.287 4.480 0.000 0.000 0.261 37 M C 2.017 178.298 176.300 -0.033 0.000 1.067 37 M CA 1.858 57.148 55.300 -0.016 0.000 1.116 37 M CB 0.055 32.658 32.600 0.004 0.000 1.348 37 M HN 0.017 nan 8.290 nan 0.000 0.407 38 A N 0.727 123.487 122.820 -0.100 0.000 1.902 38 A HA -0.182 4.138 4.320 0.000 0.000 0.217 38 A C 2.111 179.565 177.584 -0.217 0.000 1.181 38 A CA 1.771 53.664 52.037 -0.240 0.000 0.623 38 A CB -0.730 17.941 19.000 -0.547 0.000 0.818 38 A HN 0.596 nan 8.150 nan 0.000 0.443 39 R N -1.715 118.693 120.500 -0.153 0.000 2.091 39 R HA -0.179 4.161 4.340 0.000 0.000 0.238 39 R C 2.267 178.550 176.300 -0.029 0.000 1.136 39 R CA 1.776 57.823 56.100 -0.088 0.000 0.959 39 R CB -0.534 29.736 30.300 -0.048 0.000 0.856 39 R HN 0.798 nan 8.270 nan 0.000 0.437 40 H N 0.594 119.591 119.070 -0.122 0.000 2.395 40 H HA 0.100 4.656 4.556 0.000 0.000 0.299 40 H C 1.851 177.119 175.328 -0.100 0.000 1.070 40 H CA 1.391 57.359 56.048 -0.134 0.000 1.356 40 H CB -0.083 29.529 29.762 -0.251 0.000 1.401 40 H HN 0.209 nan 8.280 nan 0.000 0.524 41 A N 0.529 123.252 122.820 -0.162 0.000 1.883 41 A HA -0.278 4.043 4.320 0.000 0.000 0.217 41 A C 2.365 179.867 177.584 -0.135 0.000 1.186 41 A CA 1.991 53.931 52.037 -0.161 0.000 0.624 41 A CB -0.890 18.084 19.000 -0.043 0.000 0.822 41 A HN 0.669 nan 8.150 nan 0.000 0.444 42 Q N -0.669 119.082 119.800 -0.082 0.000 2.084 42 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 42 Q C 2.217 178.177 176.000 -0.067 0.000 0.978 42 Q CA 1.668 57.447 55.803 -0.041 0.000 0.844 42 Q CB -0.386 28.349 28.738 -0.005 0.000 0.898 42 Q HN 0.612 nan 8.270 nan 0.000 0.426 43 A N 1.036 123.799 122.820 -0.094 0.000 1.917 43 A HA -0.201 4.119 4.320 0.000 0.000 0.219 43 A C 1.720 179.230 177.584 -0.124 0.000 1.182 43 A CA 1.716 53.701 52.037 -0.085 0.000 0.633 43 A CB -0.482 18.490 19.000 -0.047 0.000 0.819 43 A HN 0.417 nan 8.150 nan 0.000 0.448 44 E N -1.370 118.691 120.200 -0.230 0.000 2.494 44 E HA 0.193 4.543 4.350 0.000 0.000 0.193 44 E C 1.209 177.744 176.600 -0.109 0.000 1.074 44 E CA 0.693 56.975 56.400 -0.197 0.000 0.867 44 E CB -0.145 29.368 29.700 -0.312 0.000 0.924 44 E HN 0.843 nan 8.360 nan 0.000 0.502 45 G N 1.298 110.048 108.800 -0.083 0.000 2.176 45 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 45 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 45 G C 0.379 175.251 174.900 -0.048 0.000 0.986 45 G CA -0.104 44.966 45.100 -0.051 0.000 0.643 45 G HN 0.259 nan 8.290 nan 0.000 0.522 46 I N 1.390 121.927 120.570 -0.056 0.000 2.496 46 I HA 0.237 4.407 4.170 0.000 0.000 0.285 46 I C 1.221 177.317 176.117 -0.036 0.000 1.080 46 I CA -0.564 60.708 61.300 -0.047 0.000 1.404 46 I CB 0.880 38.856 38.000 -0.040 0.000 1.403 46 I HN 0.148 nan 8.210 nan 0.000 0.539 47 R N 6.001 126.459 120.500 -0.069 0.000 2.370 47 R HA 0.075 4.416 4.340 0.000 0.000 0.309 47 R C -1.238 174.994 176.300 -0.112 0.000 1.059 47 R CA -0.186 55.857 56.100 -0.094 0.000 0.981 47 R CB 0.304 30.511 30.300 -0.155 0.000 0.972 47 R HN 0.512 nan 8.270 nan 0.000 0.437 48 Y N 6.507 126.717 120.300 -0.149 0.000 2.328 48 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 48 Y C -0.697 175.081 175.900 -0.204 0.000 1.008 48 Y CA -0.937 57.083 58.100 -0.135 0.000 1.129 48 Y CB 0.895 39.333 38.460 -0.037 0.000 1.185 48 Y HN 0.417 nan 8.280 nan 0.000 0.476 49 I N 6.599 126.569 120.570 -0.999 0.000 2.382 49 I HA 0.341 4.511 4.170 0.000 0.000 0.285 49 I C 0.429 176.101 176.117 -0.742 0.000 1.007 49 I CA -0.473 60.296 61.300 -0.885 0.000 1.142 49 I CB 0.882 38.483 38.000 -0.664 0.000 1.289 49 I HN 0.840 nan 8.210 nan 0.000 0.453 50 G N 5.755 114.401 108.800 -0.256 0.000 2.332 50 G HA2 0.605 4.565 3.960 0.000 0.000 0.310 50 G HA3 0.605 4.565 3.960 0.000 0.000 0.310 50 G C -0.931 173.988 174.900 0.031 0.000 1.123 50 G CA -0.134 45.038 45.100 0.120 0.000 0.873 50 G HN 0.266 nan 8.290 nan 0.000 0.460 51 F N 0.575 120.598 119.950 0.122 0.000 2.525 51 F HA 0.536 5.063 4.527 0.000 0.000 0.346 51 F C 1.544 177.395 175.800 0.086 0.000 1.072 51 F CA -1.136 56.925 58.000 0.102 0.000 1.033 51 F CB 1.542 40.592 39.000 0.083 0.000 1.324 51 F HN 0.199 nan 8.300 nan 0.000 0.491 52 R N -0.316 120.348 120.500 0.275 0.000 2.280 52 R HA 0.105 4.445 4.340 0.000 0.000 0.195 52 R C -0.350 176.080 176.300 0.217 0.000 0.935 52 R CA 0.463 56.667 56.100 0.174 0.000 1.033 52 R CB -0.492 29.867 30.300 0.099 0.000 0.964 52 R HN 0.496 nan 8.270 nan 0.000 0.489 53 H N -0.380 118.768 119.070 0.129 0.000 3.086 53 H HA 0.134 4.690 4.556 0.000 0.000 0.353 53 H C -0.237 175.081 175.328 -0.016 0.000 1.134 53 H CA -0.212 55.861 56.048 0.042 0.000 1.248 53 H CB 1.660 31.427 29.762 0.009 0.000 1.878 53 H HN -0.221 nan 8.280 nan 0.000 0.527 54 E N 2.231 122.407 120.200 -0.041 0.000 2.204 54 E HA -0.153 4.197 4.350 0.000 0.000 0.195 54 E C 1.847 178.361 176.600 -0.144 0.000 0.990 54 E CA 1.126 57.477 56.400 -0.081 0.000 0.821 54 E CB 0.245 29.871 29.700 -0.123 0.000 0.750 54 E HN 0.586 nan 8.360 nan 0.000 0.477 55 Q N 0.075 119.898 119.800 0.039 0.000 2.061 55 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 55 Q C 1.921 177.524 176.000 -0.662 0.000 0.984 55 Q CA 1.846 57.427 55.803 -0.370 0.000 0.846 55 Q CB -0.032 28.540 28.738 -0.277 0.000 0.902 55 Q HN 0.182 nan 8.270 nan 0.000 0.421 56 S N -0.073 115.436 115.700 -0.318 0.000 2.402 56 S HA -0.092 4.379 4.470 0.000 0.000 0.229 56 S C 1.873 176.028 174.600 -0.741 0.000 1.021 56 S CA 0.743 58.786 58.200 -0.261 0.000 0.974 56 S CB -0.247 62.984 63.200 0.052 0.000 0.800 56 S HN 0.556 nan 8.310 nan 0.000 0.484 57 A N 1.502 123.669 122.820 -1.087 0.000 1.908 57 A HA 0.014 4.334 4.320 0.000 0.000 0.218 57 A C 2.295 179.494 177.584 -0.641 0.000 1.181 57 A CA 1.803 53.012 52.037 -1.380 0.000 0.627 57 A CB -1.343 17.234 19.000 -0.704 0.000 0.818 57 A HN 0.521 nan 8.150 nan 0.000 0.445 58 G N -1.864 106.660 108.800 -0.460 0.000 2.408 58 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 58 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 58 G C 1.429 176.238 174.900 -0.152 0.000 1.150 58 G CA 1.063 45.992 45.100 -0.285 0.000 0.776 58 G HN 0.483 nan 8.290 nan 0.000 0.542 59 Y N 1.408 121.627 120.300 -0.136 0.000 2.181 59 Y HA 0.046 4.597 4.550 0.000 0.000 0.288 59 Y C 3.129 179.056 175.900 0.046 0.000 1.146 59 Y CA 0.159 58.268 58.100 0.016 0.000 1.164 59 Y CB -1.060 37.314 38.460 -0.143 0.000 0.982 59 Y HN 0.258 nan 8.280 nan 0.000 0.515 60 A N 0.199 122.967 122.820 -0.086 0.000 1.908 60 A HA -0.165 4.155 4.320 0.000 0.000 0.218 60 A C 2.540 179.759 177.584 -0.607 0.000 1.181 60 A CA 2.212 54.018 52.037 -0.385 0.000 0.627 60 A CB -1.251 17.366 19.000 -0.638 0.000 0.818 60 A HN 0.396 nan 8.150 nan 0.000 0.445 61 A N -0.250 122.268 122.820 -0.503 0.000 1.902 61 A HA 0.143 4.463 4.320 0.000 0.000 0.217 61 A C 2.519 180.089 177.584 -0.024 0.000 1.181 61 A CA 2.213 54.143 52.037 -0.178 0.000 0.623 61 A CB -1.036 17.985 19.000 0.034 0.000 0.818 61 A HN 1.094 nan 8.150 nan 0.000 0.443 62 A N -0.160 122.690 122.820 0.049 0.000 1.902 62 A HA 0.173 4.493 4.320 0.000 0.000 0.217 62 A C 2.522 180.059 177.584 -0.078 0.000 1.181 62 A CA 2.086 54.209 52.037 0.144 0.000 0.623 62 A CB -1.070 18.154 19.000 0.373 0.000 0.818 62 A HN 1.076 nan 8.150 nan 0.000 0.443 63 A N -0.226 122.478 122.820 -0.193 0.000 1.883 63 A HA -0.129 4.191 4.320 0.000 0.000 0.217 63 A C 2.451 179.914 177.584 -0.202 0.000 1.186 63 A CA 2.281 54.067 52.037 -0.418 0.000 0.624 63 A CB -1.014 17.754 19.000 -0.387 0.000 0.822 63 A HN 0.487 nan 8.150 nan 0.000 0.444 64 S N -0.305 115.326 115.700 -0.115 0.000 2.370 64 S HA -0.084 4.387 4.470 0.000 0.000 0.226 64 S C 2.083 176.692 174.600 0.014 0.000 1.033 64 S CA 1.165 59.353 58.200 -0.020 0.000 1.011 64 S CB -0.825 62.431 63.200 0.093 0.000 0.852 64 S HN 0.800 nan 8.310 nan 0.000 0.457 65 G N 1.088 109.916 108.800 0.046 0.000 2.446 65 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 65 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 65 G C 1.234 176.244 174.900 0.183 0.000 1.168 65 G CA 0.857 46.029 45.100 0.120 0.000 0.771 65 G HN 0.486 nan 8.290 nan 0.000 0.551 66 F N 1.451 121.323 119.950 -0.130 0.000 2.095 66 F HA -0.032 4.495 4.527 0.000 0.000 0.298 66 F C 2.402 178.195 175.800 -0.011 0.000 1.104 66 F CA 1.317 59.239 58.000 -0.131 0.000 1.232 66 F CB -0.308 38.185 39.000 -0.845 0.000 0.987 66 F HN 0.057 nan 8.300 nan 0.000 0.475 67 L N -0.407 120.701 121.223 -0.191 0.000 2.201 67 L HA -0.126 4.214 4.340 0.000 0.000 0.212 67 L C 2.055 178.794 176.870 -0.219 0.000 1.105 67 L CA 1.705 56.396 54.840 -0.248 0.000 0.775 67 L CB -0.874 41.141 42.059 -0.074 0.000 0.913 67 L HN 0.421 nan 8.230 nan 0.000 0.440 68 T N -6.410 108.057 114.554 -0.145 0.000 2.969 68 T HA 0.116 4.466 4.350 0.000 0.000 0.258 68 T C 0.915 175.534 174.700 -0.135 0.000 0.962 68 T CA -0.110 61.918 62.100 -0.120 0.000 0.903 68 T CB 0.524 69.365 68.868 -0.045 0.000 1.177 68 T HN 0.272 nan 8.240 nan 0.000 0.511 69 Q N -0.034 119.703 119.800 -0.105 0.000 2.362 69 Q HA -0.180 4.160 4.340 0.000 0.000 0.220 69 Q C -0.068 175.972 176.000 0.067 0.000 0.713 69 Q CA 1.154 56.936 55.803 -0.035 0.000 1.345 69 Q CB -1.398 27.186 28.738 -0.256 0.000 1.570 69 Q HN 0.677 nan 8.270 nan 0.000 0.701 70 K N 1.783 122.218 120.400 0.057 0.000 2.206 70 K HA 0.379 4.699 4.320 0.000 0.000 0.264 70 K C -2.500 174.160 176.600 0.099 0.000 0.967 70 K CA -2.154 54.173 56.287 0.067 0.000 0.844 70 K CB 1.439 33.961 32.500 0.036 0.000 1.099 70 K HN -0.207 nan 8.250 nan 0.000 0.441 71 P HA 0.035 nan 4.420 nan 0.000 0.268 71 P C -0.115 177.259 177.300 0.124 0.000 1.204 71 P CA -0.132 63.042 63.100 0.124 0.000 0.768 71 P CB 0.791 32.561 31.700 0.116 0.000 0.842 72 G N 3.706 112.590 108.800 0.140 0.000 2.483 72 G HA2 0.372 4.333 3.960 0.000 0.000 0.248 72 G HA3 0.372 4.333 3.960 0.000 0.000 0.248 72 G C -0.258 174.749 174.900 0.178 0.000 1.248 72 G CA -0.426 44.781 45.100 0.178 0.000 0.838 72 G HN 0.407 nan 8.290 nan 0.000 0.566 73 I N 0.991 121.691 120.570 0.217 0.000 2.362 73 I HA 0.264 4.434 4.170 0.000 0.000 0.289 73 I C -0.123 176.124 176.117 0.215 0.000 0.994 73 I CA -0.898 60.507 61.300 0.175 0.000 1.158 73 I CB 0.958 39.029 38.000 0.118 0.000 1.315 73 I HN 0.395 nan 8.210 nan 0.000 0.451 74 C N 8.283 127.683 119.300 0.166 0.000 2.345 74 C HA 0.703 5.164 4.460 0.000 0.000 0.323 74 C C -0.509 174.571 174.990 0.150 0.000 1.276 74 C CA -0.521 58.581 59.018 0.141 0.000 1.543 74 C CB 0.679 28.457 27.740 0.063 0.000 2.211 74 C HN 0.690 nan 8.230 nan 0.000 0.493 75 L N 6.972 128.298 121.223 0.171 0.000 2.313 75 L HA 0.825 5.165 4.340 0.000 0.000 0.283 75 L C 0.328 177.309 176.870 0.183 0.000 1.013 75 L CA 0.598 55.553 54.840 0.191 0.000 0.816 75 L CB 1.877 44.076 42.059 0.233 0.000 1.236 75 L HN 0.947 nan 8.230 nan 0.000 0.419 76 T N 2.027 116.688 114.554 0.178 0.000 2.887 76 T HA 0.717 5.067 4.350 0.000 0.000 0.292 76 T C 0.190 174.992 174.700 0.171 0.000 1.087 76 T CA -0.159 62.037 62.100 0.160 0.000 1.009 76 T CB 1.136 70.088 68.868 0.140 0.000 1.203 76 T HN 0.699 nan 8.240 nan 0.000 0.518 77 V N 0.540 120.542 119.914 0.147 0.000 3.751 77 V HA 0.646 4.766 4.120 0.000 0.000 0.274 77 V C 1.038 177.236 176.094 0.174 0.000 0.960 77 V CA 0.012 62.400 62.300 0.147 0.000 0.960 77 V CB -0.239 31.658 31.823 0.124 0.000 1.244 77 V HN 1.298 nan 8.190 nan 0.000 0.417 78 S N 0.136 115.924 115.700 0.146 0.000 2.562 78 S HA 0.500 4.970 4.470 0.000 0.000 0.256 78 S C 1.679 176.340 174.600 0.103 0.000 1.248 78 S CA 0.046 58.314 58.200 0.113 0.000 0.988 78 S CB -0.242 63.016 63.200 0.097 0.000 1.035 78 S HN 1.847 nan 8.310 nan 0.000 0.548 79 A N 2.418 125.261 122.820 0.038 0.000 1.883 79 A HA -0.211 4.109 4.320 0.000 0.000 0.232 79 A C 0.270 177.923 177.584 0.116 0.000 1.671 79 A CA 2.594 54.677 52.037 0.076 0.000 0.748 79 A CB -2.702 16.292 19.000 -0.010 0.000 0.850 79 A HN 0.810 nan 8.150 nan 0.000 0.488 80 P HA -0.096 nan 4.420 nan 0.000 0.216 80 P C 1.700 178.989 177.300 -0.019 0.000 1.153 80 P CA 1.978 65.070 63.100 -0.013 0.000 0.848 80 P CB -0.583 31.084 31.700 -0.054 0.000 0.787 81 G N -0.584 108.223 108.800 0.010 0.000 2.396 81 G HA2 -0.239 3.722 3.960 0.000 0.000 0.214 81 G HA3 -0.239 3.722 3.960 0.000 0.000 0.214 81 G C 1.420 176.329 174.900 0.014 0.000 1.166 81 G CA 0.288 45.383 45.100 -0.009 0.000 0.793 81 G HN 0.193 nan 8.290 nan 0.000 0.533 82 F N 1.372 121.298 119.950 -0.040 0.000 2.091 82 F HA -0.112 4.415 4.527 0.000 0.000 0.299 82 F C 2.317 178.055 175.800 -0.104 0.000 1.103 82 F CA 1.496 59.464 58.000 -0.054 0.000 1.228 82 F CB -0.257 38.716 39.000 -0.045 0.000 0.984 82 F HN 0.052 nan 8.300 nan 0.000 0.477 83 L N 0.160 121.269 121.223 -0.191 0.000 2.083 83 L HA -0.247 4.093 4.340 0.000 0.000 0.209 83 L C 2.268 178.951 176.870 -0.312 0.000 1.083 83 L CA 1.290 55.939 54.840 -0.319 0.000 0.752 83 L CB -0.815 41.202 42.059 -0.070 0.000 0.899 83 L HN 0.211 nan 8.230 nan 0.000 0.433 84 N N 0.390 118.963 118.700 -0.211 0.000 2.084 84 N HA -0.144 4.596 4.740 0.000 0.000 0.190 84 N C 1.804 177.185 175.510 -0.214 0.000 1.030 84 N CA 1.585 54.540 53.050 -0.159 0.000 0.849 84 N CB -0.664 37.684 38.487 -0.232 0.000 1.012 84 N HN 0.329 nan 8.380 nan 0.000 0.423 85 G N 0.925 109.565 108.800 -0.267 0.000 2.422 85 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 85 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 85 G C 1.554 176.241 174.900 -0.355 0.000 1.146 85 G CA 0.451 45.385 45.100 -0.276 0.000 0.769 85 G HN 0.259 nan 8.290 nan 0.000 0.547 86 L N 1.925 122.821 121.223 -0.544 0.000 2.079 86 L HA -0.080 4.260 4.340 0.000 0.000 0.210 86 L C 3.161 179.803 176.870 -0.381 0.000 1.081 86 L CA 2.749 57.248 54.840 -0.568 0.000 0.752 86 L CB -1.082 40.467 42.059 -0.850 0.000 0.896 86 L HN 0.388 nan 8.230 nan 0.000 0.433 87 T N -2.982 111.372 114.554 -0.333 0.000 2.720 87 T HA -0.208 4.142 4.350 0.000 0.000 0.268 87 T C 1.872 176.506 174.700 -0.110 0.000 1.037 87 T CA 1.348 63.319 62.100 -0.215 0.000 1.144 87 T CB -0.934 67.838 68.868 -0.160 0.000 0.864 87 T HN 0.387 nan 8.240 nan 0.000 0.444 88 A N 1.196 123.873 122.820 -0.238 0.000 1.929 88 A HA 0.256 4.576 4.320 0.000 0.000 0.216 88 A C 2.318 179.884 177.584 -0.030 0.000 1.176 88 A CA 1.223 53.124 52.037 -0.228 0.000 0.628 88 A CB -0.872 17.766 19.000 -0.604 0.000 0.816 88 A HN 0.453 nan 8.150 nan 0.000 0.444 89 L N -0.029 121.143 121.223 -0.086 0.000 2.042 89 L HA -0.135 4.205 4.340 0.000 0.000 0.210 89 L C 2.712 179.588 176.870 0.011 0.000 1.076 89 L CA 2.113 56.943 54.840 -0.018 0.000 0.749 89 L CB -0.660 41.376 42.059 -0.038 0.000 0.893 89 L HN 0.364 nan 8.230 nan 0.000 0.432 90 A N -0.613 122.209 122.820 0.004 0.000 1.908 90 A HA -0.299 4.022 4.320 0.000 0.000 0.218 90 A C 2.198 179.732 177.584 -0.083 0.000 1.181 90 A CA 2.047 54.116 52.037 0.054 0.000 0.627 90 A CB -1.003 18.074 19.000 0.129 0.000 0.818 90 A HN 0.605 nan 8.150 nan 0.000 0.445 91 N N -0.028 118.710 118.700 0.065 0.000 2.166 91 N HA -0.064 4.676 4.740 0.000 0.000 0.186 91 N C 1.721 177.166 175.510 -0.109 0.000 1.019 91 N CA 1.721 54.784 53.050 0.022 0.000 0.856 91 N CB -0.335 38.327 38.487 0.292 0.000 0.993 91 N HN 0.379 nan 8.380 nan 0.000 0.426 92 A N -0.743 122.080 122.820 0.006 0.000 1.902 92 A HA -0.131 4.190 4.320 0.000 0.000 0.217 92 A C 2.286 179.768 177.584 -0.170 0.000 1.181 92 A CA 2.126 54.159 52.037 -0.007 0.000 0.623 92 A CB -1.222 17.857 19.000 0.131 0.000 0.818 92 A HN 0.401 nan 8.150 nan 0.000 0.443 93 T N -0.440 114.024 114.554 -0.149 0.000 2.746 93 T HA -0.104 4.246 4.350 0.000 0.000 0.267 93 T C 1.870 176.385 174.700 -0.308 0.000 1.039 93 T CA 1.501 63.493 62.100 -0.179 0.000 1.142 93 T CB -0.404 68.397 68.868 -0.110 0.000 0.866 93 T HN 0.142 nan 8.240 nan 0.000 0.444 94 V N 2.070 121.710 119.914 -0.458 0.000 2.343 94 V HA -0.178 3.942 4.120 0.000 0.000 0.247 94 V C 2.070 177.863 176.094 -0.503 0.000 1.051 94 V CA 1.798 63.741 62.300 -0.595 0.000 1.036 94 V CB -0.656 30.515 31.823 -1.086 0.000 0.654 94 V HN 0.489 nan 8.190 nan 0.000 0.451 95 N N -0.310 118.029 118.700 -0.601 0.000 2.416 95 N HA 0.160 4.900 4.740 0.000 0.000 0.177 95 N C 1.158 176.212 175.510 -0.761 0.000 1.036 95 N CA 0.855 53.417 53.050 -0.814 0.000 0.901 95 N CB 0.284 37.894 38.487 -1.462 0.000 0.976 95 N HN 0.549 nan 8.380 nan 0.000 0.444 96 G N -0.140 108.337 108.800 -0.538 0.000 2.204 96 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 96 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 96 G C -0.665 174.148 174.900 -0.145 0.000 1.062 96 G CA -0.503 44.414 45.100 -0.305 0.000 0.798 96 G HN 0.117 nan 8.290 nan 0.000 0.496 97 F N 1.145 121.019 119.950 -0.128 0.000 2.420 97 F HA 0.512 5.039 4.527 0.000 0.000 0.342 97 F C -1.517 174.266 175.800 -0.028 0.000 1.113 97 F CA -3.719 54.240 58.000 -0.068 0.000 1.059 97 F CB 1.625 40.623 39.000 -0.005 0.000 1.128 97 F HN -0.071 nan 8.300 nan 0.000 0.475 98 P HA 0.351 nan 4.420 nan 0.000 0.282 98 P C -0.893 176.504 177.300 0.161 0.000 1.262 98 P CA -0.180 63.011 63.100 0.152 0.000 0.773 98 P CB 1.255 33.057 31.700 0.170 0.000 0.879 99 M N 2.036 121.720 119.600 0.139 0.000 2.682 99 M HA 0.608 5.088 4.480 0.000 0.000 0.272 99 M C -1.804 174.574 176.300 0.130 0.000 1.232 99 M CA -1.024 54.357 55.300 0.135 0.000 0.849 99 M CB 2.014 34.695 32.600 0.135 0.000 1.695 99 M HN -0.033 nan 8.290 nan 0.000 0.481 100 I N 2.114 122.764 120.570 0.133 0.000 2.418 100 I HA 0.460 4.630 4.170 0.000 0.000 0.287 100 I C -0.971 175.237 176.117 0.152 0.000 1.008 100 I CA -0.586 60.798 61.300 0.141 0.000 1.104 100 I CB 2.163 40.239 38.000 0.126 0.000 1.264 100 I HN 0.807 nan 8.210 nan 0.000 0.438 101 M N 7.573 127.289 119.600 0.193 0.000 2.084 101 M HA 0.515 4.995 4.480 0.000 0.000 0.351 101 M C -1.208 175.251 176.300 0.265 0.000 1.240 101 M CA -0.216 55.222 55.300 0.230 0.000 1.083 101 M CB 0.571 33.323 32.600 0.254 0.000 1.593 101 M HN 0.472 nan 8.290 nan 0.000 0.463 102 I N 4.082 124.769 120.570 0.196 0.000 2.321 102 I HA 0.341 4.511 4.170 0.000 0.000 0.291 102 I C -0.496 175.748 176.117 0.212 0.000 0.998 102 I CA -0.368 61.013 61.300 0.135 0.000 1.227 102 I CB 1.663 39.721 38.000 0.097 0.000 1.368 102 I HN 0.634 nan 8.210 nan 0.000 0.466 103 S N 3.597 119.447 115.700 0.251 0.000 2.521 103 S HA 0.568 5.038 4.470 0.000 0.000 0.295 103 S C 0.174 174.889 174.600 0.192 0.000 1.098 103 S CA -0.760 57.633 58.200 0.321 0.000 0.999 103 S CB 1.973 65.537 63.200 0.607 0.000 1.034 103 S HN 0.798 nan 8.310 nan 0.000 0.483 104 G N 1.690 110.584 108.800 0.157 0.000 2.544 104 G HA2 0.468 4.429 3.960 0.000 0.000 0.242 104 G HA3 0.468 4.429 3.960 0.000 0.000 0.242 104 G C 0.001 174.966 174.900 0.108 0.000 1.247 104 G CA -0.174 44.992 45.100 0.111 0.000 0.840 104 G HN 0.838 nan 8.290 nan 0.000 0.578 105 S N 0.023 115.766 115.700 0.073 0.000 2.697 105 S HA 0.787 5.257 4.470 0.000 0.000 0.289 105 S C 0.228 174.865 174.600 0.062 0.000 1.149 105 S CA -0.567 57.663 58.200 0.050 0.000 0.850 105 S CB 1.756 64.964 63.200 0.014 0.000 1.151 105 S HN 0.601 nan 8.310 nan 0.000 0.491 106 S N 0.436 116.172 115.700 0.061 0.000 2.307 106 S HA 0.378 4.848 4.470 0.000 0.000 0.252 106 S C -0.427 174.201 174.600 0.046 0.000 1.204 106 S CA -0.448 57.801 58.200 0.082 0.000 1.018 106 S CB -0.245 63.028 63.200 0.121 0.000 1.077 106 S HN 0.864 nan 8.310 nan 0.000 0.454 107 D N 0.704 121.131 120.400 0.044 0.000 2.316 107 D HA 0.166 4.806 4.640 0.000 0.000 0.245 107 D C 0.961 177.274 176.300 0.021 0.000 1.171 107 D CA -0.236 53.780 54.000 0.027 0.000 0.856 107 D CB 0.568 41.383 40.800 0.025 0.000 1.090 107 D HN 0.213 nan 8.370 nan 0.000 0.476 108 R N 3.096 123.606 120.500 0.016 0.000 2.105 108 R HA -0.157 4.184 4.340 0.000 0.000 0.239 108 R C 1.679 177.986 176.300 0.012 0.000 1.135 108 R CA 1.323 57.430 56.100 0.013 0.000 0.967 108 R CB -0.591 29.716 30.300 0.012 0.000 0.861 108 R HN 0.538 nan 8.270 nan 0.000 0.442 109 A N 1.059 123.886 122.820 0.012 0.000 1.898 109 A HA -0.072 4.248 4.320 0.000 0.000 0.216 109 A C 2.274 179.865 177.584 0.012 0.000 1.181 109 A CA 0.990 53.033 52.037 0.010 0.000 0.620 109 A CB -0.350 18.655 19.000 0.009 0.000 0.819 109 A HN 0.175 nan 8.150 nan 0.000 0.442 110 I N -0.471 120.108 120.570 0.015 0.000 2.286 110 I HA -0.162 4.009 4.170 0.000 0.000 0.245 110 I C 2.283 178.409 176.117 0.016 0.000 1.104 110 I CA 0.916 62.227 61.300 0.017 0.000 1.397 110 I CB -0.411 37.604 38.000 0.025 0.000 1.072 110 I HN 0.122 nan 8.210 nan 0.000 0.417 111 V N 0.792 120.716 119.914 0.015 0.000 2.343 111 V HA -0.284 3.836 4.120 0.000 0.000 0.247 111 V C 2.016 178.113 176.094 0.006 0.000 1.051 111 V CA 1.956 64.261 62.300 0.009 0.000 1.036 111 V CB -0.674 31.152 31.823 0.004 0.000 0.654 111 V HN 0.366 nan 8.190 nan 0.000 0.451 112 D N -0.117 120.287 120.400 0.007 0.000 2.218 112 D HA -0.081 4.559 4.640 0.000 0.000 0.204 112 D C 1.748 178.052 176.300 0.007 0.000 0.976 112 D CA 1.088 55.092 54.000 0.007 0.000 0.853 112 D CB -0.049 40.755 40.800 0.008 0.000 0.939 112 D HN 0.361 nan 8.370 nan 0.000 0.481 113 L N -0.285 120.943 121.223 0.008 0.000 2.607 113 L HA 0.134 4.474 4.340 0.000 0.000 0.228 113 L C 0.111 176.985 176.870 0.007 0.000 1.123 113 L CA 0.047 54.892 54.840 0.007 0.000 0.890 113 L CB 0.042 42.106 42.059 0.008 0.000 1.103 113 L HN -0.087 nan 8.230 nan 0.000 0.468 114 Q N 0.512 120.317 119.800 0.007 0.000 2.451 114 Q HA -0.286 4.054 4.340 0.000 0.000 0.305 114 Q C 0.662 176.667 176.000 0.008 0.000 1.345 114 Q CA 0.380 56.186 55.803 0.006 0.000 0.854 114 Q CB -1.201 27.540 28.738 0.005 0.000 1.162 114 Q HN 0.588 nan 8.270 nan 0.000 0.440 115 Q N -0.713 119.093 119.800 0.011 0.000 2.360 115 Q HA 0.180 4.520 4.340 0.000 0.000 0.202 115 Q C 1.018 177.027 176.000 0.015 0.000 0.915 115 Q CA 0.494 56.304 55.803 0.013 0.000 0.943 115 Q CB 0.825 29.571 28.738 0.014 0.000 1.064 115 Q HN 0.650 nan 8.270 nan 0.000 0.511 116 G N 2.259 111.069 108.800 0.015 0.000 2.356 116 G HA2 -0.188 3.772 3.960 0.000 0.000 0.233 116 G HA3 -0.188 3.772 3.960 0.000 0.000 0.233 116 G C -0.509 174.410 174.900 0.032 0.000 1.105 116 G CA -0.091 45.019 45.100 0.017 0.000 0.861 116 G HN 0.268 nan 8.290 nan 0.000 0.493 117 D N -0.919 119.503 120.400 0.038 0.000 2.362 117 D HA 0.237 4.878 4.640 0.000 0.000 0.238 117 D C 0.884 177.242 176.300 0.098 0.000 1.212 117 D CA -0.220 53.823 54.000 0.071 0.000 0.902 117 D CB 0.244 41.084 40.800 0.067 0.000 1.180 117 D HN 0.337 nan 8.370 nan 0.000 0.445 118 Y N 1.661 121.964 120.300 0.003 0.000 2.721 118 Y HA -0.039 4.512 4.550 0.000 0.000 0.329 118 Y C 0.742 176.646 175.900 0.006 0.000 1.211 118 Y CA 0.564 58.668 58.100 0.006 0.000 1.512 118 Y CB -0.064 38.400 38.460 0.007 0.000 1.249 118 Y HN 0.549 nan 8.280 nan 0.000 0.549 119 E N 2.885 122.861 120.200 -0.373 0.000 2.228 119 E HA -0.368 3.982 4.350 0.000 0.000 0.213 119 E C -0.393 176.155 176.600 -0.087 0.000 1.282 119 E CA 0.886 57.117 56.400 -0.282 0.000 0.707 119 E CB -0.882 28.590 29.700 -0.380 0.000 1.150 119 E HN 0.750 nan 8.360 nan 0.000 0.362 120 E N 1.162 121.330 120.200 -0.054 0.000 2.299 120 E HA 0.314 4.664 4.350 0.000 0.000 0.272 120 E C -0.727 175.852 176.600 -0.035 0.000 1.043 120 E CA -0.204 56.183 56.400 -0.023 0.000 0.895 120 E CB 0.550 30.245 29.700 -0.007 0.000 1.011 120 E HN 0.211 nan 8.360 nan 0.000 0.432 121 L N 4.567 125.759 121.223 -0.051 0.000 2.643 121 L HA 0.198 4.538 4.340 0.000 0.000 0.257 121 L C -1.573 175.237 176.870 -0.100 0.000 0.922 121 L CA -0.617 54.181 54.840 -0.069 0.000 0.909 121 L CB 2.072 44.080 42.059 -0.085 0.000 1.424 121 L HN 0.495 nan 8.230 nan 0.000 0.422 122 D N 3.014 123.372 120.400 -0.070 0.000 2.441 122 D HA 0.118 4.758 4.640 0.000 0.000 0.243 122 D C 0.699 176.918 176.300 -0.135 0.000 1.257 122 D CA 0.341 54.301 54.000 -0.068 0.000 1.027 122 D CB 0.792 41.579 40.800 -0.023 0.000 1.084 122 D HN 0.669 nan 8.370 nan 0.000 0.514 123 Q N 2.501 122.133 119.800 -0.279 0.000 2.123 123 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 123 Q C 1.977 177.820 176.000 -0.261 0.000 0.966 123 Q CA 0.807 56.188 55.803 -0.702 0.000 0.845 123 Q CB 0.161 28.202 28.738 -1.162 0.000 0.907 123 Q HN 0.575 nan 8.270 nan 0.000 0.439 124 M N 0.776 120.426 119.600 0.083 0.000 2.065 124 M HA -0.232 4.248 4.480 0.000 0.000 0.259 124 M C 1.383 177.762 176.300 0.132 0.000 1.069 124 M CA 1.742 57.195 55.300 0.254 0.000 1.110 124 M CB -0.044 32.656 32.600 0.166 0.000 1.328 124 M HN 0.120 nan 8.290 nan 0.000 0.405 125 N N 0.337 119.072 118.700 0.059 0.000 2.244 125 N HA 0.006 4.746 4.740 0.000 0.000 0.183 125 N C 1.617 177.166 175.510 0.065 0.000 1.016 125 N CA 1.419 54.497 53.050 0.046 0.000 0.866 125 N CB -0.190 38.313 38.487 0.026 0.000 0.980 125 N HN 0.469 nan 8.380 nan 0.000 0.430 126 A N 0.233 123.101 122.820 0.081 0.000 1.940 126 A HA -0.031 4.289 4.320 0.000 0.000 0.219 126 A C 2.162 179.905 177.584 0.264 0.000 1.176 126 A CA 1.860 54.005 52.037 0.181 0.000 0.631 126 A CB -0.852 18.299 19.000 0.253 0.000 0.814 126 A HN 0.341 nan 8.150 nan 0.000 0.446 127 A N -0.872 122.087 122.820 0.231 0.000 2.072 127 A HA 0.044 4.364 4.320 0.000 0.000 0.216 127 A C 1.974 179.648 177.584 0.150 0.000 1.156 127 A CA 1.208 53.365 52.037 0.201 0.000 0.701 127 A CB -0.281 18.740 19.000 0.036 0.000 0.816 127 A HN 0.508 nan 8.150 nan 0.000 0.458 128 K N -0.151 120.293 120.400 0.074 0.000 2.044 128 K HA -0.155 4.165 4.320 0.000 0.000 0.210 128 K C -0.874 175.656 176.600 -0.117 0.000 1.049 128 K CA 1.907 58.184 56.287 -0.016 0.000 0.927 128 K CB -0.987 31.496 32.500 -0.028 0.000 0.713 128 K HN 0.351 nan 8.250 nan 0.000 0.443 129 P HA -0.126 nan 4.420 nan 0.000 0.225 129 P C 0.186 177.108 177.300 -0.630 0.000 1.148 129 P CA 1.200 63.978 63.100 -0.538 0.000 0.779 129 P CB 0.099 31.273 31.700 -0.876 0.000 0.780 130 Y N -1.871 118.424 120.300 -0.009 0.000 2.500 130 Y HA 0.572 5.122 4.550 0.001 0.000 0.246 130 Y C 0.916 176.789 175.900 -0.044 0.000 1.146 130 Y CA -0.641 57.444 58.100 -0.025 0.000 1.230 130 Y CB 0.123 38.575 38.460 -0.015 0.000 1.214 130 Y HN -0.173 nan 8.280 nan 0.000 0.526 131 A N -0.253 122.596 122.820 0.049 0.000 2.515 131 A HA 0.497 4.817 4.320 0.000 0.000 0.296 131 A C 0.627 178.197 177.584 -0.023 0.000 1.094 131 A CA -0.775 51.282 52.037 0.033 0.000 0.718 131 A CB 1.479 20.525 19.000 0.077 0.000 1.307 131 A HN 0.162 nan 8.150 nan 0.000 0.408 132 K N 0.004 120.390 120.400 -0.023 0.000 2.147 132 K HA 0.170 4.490 4.320 0.000 0.000 0.205 132 K C 0.603 177.155 176.600 -0.079 0.000 1.049 132 K CA 1.622 57.886 56.287 -0.039 0.000 0.936 132 K CB -0.034 32.460 32.500 -0.011 0.000 0.722 132 K HN 0.850 nan 8.250 nan 0.000 0.446 133 A N 0.042 122.784 122.820 -0.131 0.000 2.594 133 A HA 0.677 4.997 4.320 0.000 0.000 0.296 133 A C -1.843 175.506 177.584 -0.391 0.000 1.061 133 A CA -0.662 51.161 52.037 -0.357 0.000 0.689 133 A CB 1.721 20.385 19.000 -0.559 0.000 1.280 133 A HN 0.054 nan 8.150 nan 0.000 0.406 134 A N 1.156 123.690 122.820 -0.476 0.000 2.332 134 A HA 0.814 5.135 4.320 0.000 0.000 0.300 134 A C -1.343 176.017 177.584 -0.373 0.000 1.153 134 A CA -0.296 51.620 52.037 -0.202 0.000 0.764 134 A CB 0.253 19.321 19.000 0.113 0.000 1.174 134 A HN 0.846 nan 8.150 nan 0.000 0.467 135 F N 0.736 120.695 119.950 0.016 0.000 2.538 135 F HA 0.779 5.305 4.527 -0.000 0.000 0.325 135 F C 0.530 176.275 175.800 -0.091 0.000 1.066 135 F CA -0.606 57.379 58.000 -0.027 0.000 0.946 135 F CB 2.163 41.142 39.000 -0.035 0.000 1.199 135 F HN 0.636 nan 8.300 nan 0.000 0.473 136 R N 1.155 121.748 120.500 0.155 0.000 2.575 136 R HA 0.764 5.104 4.340 0.000 0.000 0.293 136 R C -2.246 174.079 176.300 0.042 0.000 0.983 136 R CA -0.596 55.531 56.100 0.046 0.000 0.887 136 R CB 1.832 32.158 30.300 0.042 0.000 1.184 136 R HN 0.541 nan 8.270 nan 0.000 0.445 137 V N 4.841 124.761 119.914 0.009 0.000 2.328 137 V HA 0.234 4.354 4.120 0.000 0.000 0.278 137 V C 0.065 176.161 176.094 0.003 0.000 1.021 137 V CA -0.599 61.703 62.300 0.002 0.000 0.838 137 V CB 1.384 33.201 31.823 -0.011 0.000 0.999 137 V HN 0.885 nan 8.190 nan 0.000 0.447 138 N N 2.404 121.107 118.700 0.005 0.000 2.356 138 N HA 0.100 4.840 4.740 0.000 0.000 0.178 138 N C 0.183 175.695 175.510 0.002 0.000 1.075 138 N CA 0.242 53.295 53.050 0.006 0.000 0.889 138 N CB 0.402 38.895 38.487 0.009 0.000 0.999 138 N HN 0.718 nan 8.380 nan 0.000 0.464 139 Q N 0.110 119.909 119.800 -0.001 0.000 2.340 139 Q HA 0.277 4.617 4.340 0.000 0.000 0.268 139 Q C -2.044 173.953 176.000 -0.004 0.000 1.031 139 Q CA -2.041 53.760 55.803 -0.003 0.000 0.804 139 Q CB 2.466 31.201 28.738 -0.005 0.000 1.286 139 Q HN 0.004 nan 8.270 nan 0.000 0.448 140 P HA -0.236 nan 4.420 nan 0.000 0.221 140 P C 1.017 178.315 177.300 -0.002 0.000 1.150 140 P CA 1.258 64.359 63.100 0.001 0.000 0.800 140 P CB 0.325 32.027 31.700 0.004 0.000 0.787 141 Q N -0.168 119.628 119.800 -0.006 0.000 2.437 141 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 141 Q C 0.433 176.424 176.000 -0.015 0.000 0.972 141 Q CA 1.305 57.103 55.803 -0.008 0.000 0.903 141 Q CB -0.813 27.920 28.738 -0.009 0.000 0.967 141 Q HN 0.231 nan 8.270 nan 0.000 0.486 142 D N 0.469 120.858 120.400 -0.018 0.000 2.349 142 D HA 0.178 4.819 4.640 0.000 0.000 0.214 142 D C 1.804 178.080 176.300 -0.038 0.000 1.063 142 D CA -0.069 53.913 54.000 -0.031 0.000 0.847 142 D CB 0.223 41.004 40.800 -0.032 0.000 0.933 142 D HN 0.203 nan 8.370 nan 0.000 0.513 143 L N 0.599 121.807 121.223 -0.024 0.000 2.046 143 L HA -0.078 4.262 4.340 0.000 0.000 0.208 143 L C 2.509 179.362 176.870 -0.028 0.000 1.077 143 L CA 1.537 56.364 54.840 -0.021 0.000 0.747 143 L CB -0.559 41.498 42.059 -0.003 0.000 0.896 143 L HN 0.099 nan 8.230 nan 0.000 0.432 144 G N 0.142 108.928 108.800 -0.023 0.000 2.433 144 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 144 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 144 G C 1.540 176.412 174.900 -0.045 0.000 1.186 144 G CA 0.870 45.956 45.100 -0.024 0.000 0.779 144 G HN 0.246 nan 8.290 nan 0.000 0.543 145 I N 1.567 122.101 120.570 -0.060 0.000 2.315 145 I HA 0.047 4.217 4.170 0.000 0.000 0.248 145 I C 3.006 179.034 176.117 -0.148 0.000 1.117 145 I CA 1.203 62.450 61.300 -0.089 0.000 1.404 145 I CB -0.296 37.654 38.000 -0.083 0.000 1.071 145 I HN 0.196 nan 8.210 nan 0.000 0.419 146 A N 0.087 122.814 122.820 -0.156 0.000 1.883 146 A HA -0.239 4.081 4.320 0.000 0.000 0.217 146 A C 2.260 179.738 177.584 -0.177 0.000 1.186 146 A CA 2.126 54.026 52.037 -0.229 0.000 0.624 146 A CB -1.179 17.737 19.000 -0.140 0.000 0.822 146 A HN 0.479 nan 8.150 nan 0.000 0.444 147 L N -0.407 120.766 121.223 -0.083 0.000 2.093 147 L HA -0.023 4.318 4.340 0.000 0.000 0.208 147 L C 2.686 179.535 176.870 -0.036 0.000 1.085 147 L CA 2.028 56.847 54.840 -0.034 0.000 0.755 147 L CB -0.752 41.302 42.059 -0.008 0.000 0.904 147 L HN 0.361 nan 8.230 nan 0.000 0.435 148 A N -0.213 122.573 122.820 -0.057 0.000 1.883 148 A HA -0.245 4.075 4.320 0.000 0.000 0.217 148 A C 2.399 179.950 177.584 -0.056 0.000 1.186 148 A CA 1.934 53.943 52.037 -0.046 0.000 0.624 148 A CB -0.590 18.380 19.000 -0.051 0.000 0.822 148 A HN 0.495 nan 8.150 nan 0.000 0.444 149 R N -0.639 119.776 120.500 -0.143 0.000 2.083 149 R HA -0.168 4.172 4.340 0.000 0.000 0.237 149 R C 2.529 178.833 176.300 0.006 0.000 1.137 149 R CA 1.425 57.418 56.100 -0.179 0.000 0.951 149 R CB -0.705 29.222 30.300 -0.622 0.000 0.851 149 R HN 0.537 nan 8.270 nan 0.000 0.434 150 A N 1.417 124.254 122.820 0.030 0.000 1.883 150 A HA -0.168 4.153 4.320 0.000 0.000 0.217 150 A C 2.243 179.913 177.584 0.144 0.000 1.186 150 A CA 1.379 53.539 52.037 0.206 0.000 0.624 150 A CB -0.555 18.548 19.000 0.171 0.000 0.822 150 A HN 0.198 nan 8.150 nan 0.000 0.444 151 I N -0.985 119.635 120.570 0.084 0.000 2.142 151 I HA -0.289 3.881 4.170 0.000 0.000 0.240 151 I C 2.828 178.993 176.117 0.080 0.000 1.078 151 I CA 1.576 62.921 61.300 0.075 0.000 1.343 151 I CB -0.370 37.660 38.000 0.049 0.000 1.046 151 I HN 0.282 nan 8.210 nan 0.000 0.405 152 R N 0.158 120.698 120.500 0.067 0.000 2.081 152 R HA -0.125 4.215 4.340 0.000 0.000 0.235 152 R C 2.312 178.665 176.300 0.088 0.000 1.131 152 R CA 1.365 57.505 56.100 0.066 0.000 0.960 152 R CB -0.489 29.839 30.300 0.047 0.000 0.856 152 R HN 0.243 nan 8.270 nan 0.000 0.436 153 V N 1.092 121.080 119.914 0.123 0.000 2.358 153 V HA -0.247 3.873 4.120 0.000 0.000 0.246 153 V C 2.521 178.677 176.094 0.103 0.000 1.047 153 V CA 2.126 64.505 62.300 0.132 0.000 1.035 153 V CB -0.453 31.495 31.823 0.208 0.000 0.658 153 V HN 0.479 nan 8.190 nan 0.000 0.452 154 S N 1.003 116.770 115.700 0.113 0.000 2.382 154 S HA -0.136 4.334 4.470 0.000 0.000 0.228 154 S C 1.838 176.493 174.600 0.092 0.000 1.027 154 S CA 1.687 59.947 58.200 0.100 0.000 0.991 154 S CB -0.391 62.877 63.200 0.114 0.000 0.823 154 S HN 0.641 nan 8.310 nan 0.000 0.469 155 V N -0.098 119.876 119.914 0.100 0.000 3.565 155 V HA 0.318 4.438 4.120 0.000 0.000 0.260 155 V C 1.009 177.167 176.094 0.107 0.000 1.231 155 V CA 0.127 62.500 62.300 0.122 0.000 1.100 155 V CB -0.688 31.214 31.823 0.132 0.000 0.807 155 V HN 0.613 nan 8.190 nan 0.000 0.454 156 S N 0.463 116.211 115.700 0.080 0.000 2.655 156 S HA 0.671 5.142 4.470 0.000 0.000 0.265 156 S C 1.090 175.720 174.600 0.049 0.000 1.240 156 S CA 0.377 58.616 58.200 0.065 0.000 0.986 156 S CB 0.681 63.914 63.200 0.055 0.000 0.985 156 S HN 1.847 nan 8.310 nan 0.000 0.562 157 G N 1.356 110.179 108.800 0.040 0.000 2.602 157 G HA2 -0.351 3.609 3.960 0.000 0.000 0.306 157 G HA3 -0.351 3.609 3.960 0.000 0.000 0.306 157 G C -0.037 174.871 174.900 0.013 0.000 1.301 157 G CA 0.517 45.630 45.100 0.023 0.000 0.974 157 G HN 1.122 nan 8.290 nan 0.000 0.547 158 R N 1.634 122.127 120.500 -0.012 0.000 2.351 158 R HA 0.382 4.722 4.340 0.000 0.000 0.318 158 R C -2.145 174.123 176.300 -0.054 0.000 1.055 158 R CA -0.968 55.106 56.100 -0.044 0.000 0.968 158 R CB 0.293 30.556 30.300 -0.062 0.000 0.974 158 R HN 0.272 nan 8.270 nan 0.000 0.439 159 P HA 0.215 nan 4.420 nan 0.000 0.270 159 P C -0.522 176.737 177.300 -0.068 0.000 1.223 159 P CA -0.127 62.931 63.100 -0.071 0.000 0.785 159 P CB 1.157 32.754 31.700 -0.172 0.000 0.923 160 G N -0.602 108.191 108.800 -0.012 0.000 2.490 160 G HA2 0.530 4.490 3.960 0.000 0.000 0.308 160 G HA3 0.530 4.490 3.960 0.000 0.000 0.308 160 G C -1.047 173.875 174.900 0.037 0.000 1.286 160 G CA -0.307 44.784 45.100 -0.014 0.000 0.825 160 G HN 0.591 nan 8.290 nan 0.000 0.479 161 G N -1.224 107.595 108.800 0.032 0.000 2.415 161 G HA2 0.580 4.540 3.960 0.000 0.000 0.269 161 G HA3 0.580 4.540 3.960 0.000 0.000 0.269 161 G C -0.761 174.187 174.900 0.080 0.000 1.209 161 G CA -0.168 44.974 45.100 0.070 0.000 0.835 161 G HN 0.962 nan 8.290 nan 0.000 0.534 162 V N 2.023 122.007 119.914 0.117 0.000 2.735 162 V HA 0.361 4.482 4.120 0.000 0.000 0.310 162 V C -1.144 175.075 176.094 0.208 0.000 1.061 162 V CA -0.908 61.469 62.300 0.129 0.000 0.913 162 V CB 1.801 33.713 31.823 0.149 0.000 1.005 162 V HN 0.713 nan 8.190 nan 0.000 0.428 163 Y N 5.133 125.468 120.300 0.059 0.000 2.341 163 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 163 Y C -0.917 175.068 175.900 0.142 0.000 1.014 163 Y CA -1.321 56.848 58.100 0.115 0.000 1.111 163 Y CB 1.625 40.175 38.460 0.149 0.000 1.194 163 Y HN 0.548 nan 8.280 nan 0.000 0.462 164 L N 7.403 128.341 121.223 -0.474 0.000 2.342 164 L HA 0.408 4.748 4.340 0.000 0.000 0.276 164 L C -1.163 175.316 176.870 -0.651 0.000 0.997 164 L CA -0.329 54.287 54.840 -0.373 0.000 0.838 164 L CB 1.021 43.039 42.059 -0.067 0.000 1.224 164 L HN 0.720 nan 8.230 nan 0.000 0.416 165 D N 5.711 125.747 120.400 -0.607 0.000 2.274 165 D HA 0.291 4.931 4.640 0.000 0.000 0.239 165 D C -1.098 175.127 176.300 -0.125 0.000 1.104 165 D CA -0.247 53.513 54.000 -0.400 0.000 0.840 165 D CB 1.167 41.831 40.800 -0.226 0.000 1.100 165 D HN 0.554 nan 8.370 nan 0.000 0.477 166 L N 5.796 126.989 121.223 -0.049 0.000 2.337 166 L HA 0.327 4.667 4.340 0.000 0.000 0.269 166 L C -2.271 174.608 176.870 0.015 0.000 1.018 166 L CA -1.880 52.956 54.840 -0.008 0.000 0.876 166 L CB 1.591 43.654 42.059 0.007 0.000 1.236 166 L HN 0.119 nan 8.230 nan 0.000 0.436 167 P HA -0.007 nan 4.420 nan 0.000 0.266 167 P C 0.714 178.027 177.300 0.021 0.000 1.195 167 P CA 0.120 63.232 63.100 0.020 0.000 0.768 167 P CB 1.104 32.812 31.700 0.015 0.000 0.838 168 A N 3.585 126.421 122.820 0.026 0.000 1.958 168 A HA -0.311 4.009 4.320 0.000 0.000 0.221 168 A C 2.109 179.698 177.584 0.008 0.000 1.178 168 A CA 2.546 54.594 52.037 0.018 0.000 0.642 168 A CB -1.663 17.344 19.000 0.012 0.000 0.816 168 A HN 0.655 nan 8.150 nan 0.000 0.453 169 N N -0.763 117.942 118.700 0.007 0.000 2.223 169 N HA -0.109 4.631 4.740 0.000 0.000 0.185 169 N C 1.444 176.957 175.510 0.005 0.000 1.016 169 N CA 1.391 54.443 53.050 0.003 0.000 0.863 169 N CB -0.238 38.251 38.487 0.004 0.000 0.983 169 N HN 0.179 nan 8.380 nan 0.000 0.429 170 V N 0.168 120.086 119.914 0.007 0.000 2.548 170 V HA -0.043 4.077 4.120 0.000 0.000 0.249 170 V C 1.930 178.031 176.094 0.011 0.000 1.055 170 V CA 1.089 63.394 62.300 0.007 0.000 1.065 170 V CB -0.291 31.535 31.823 0.006 0.000 0.681 170 V HN 0.355 nan 8.190 nan 0.000 0.462 171 L N 0.007 121.238 121.223 0.013 0.000 2.093 171 L HA -0.076 4.265 4.340 0.000 0.000 0.208 171 L C 2.615 179.496 176.870 0.018 0.000 1.085 171 L CA 1.625 56.475 54.840 0.017 0.000 0.755 171 L CB -0.658 41.411 42.059 0.016 0.000 0.904 171 L HN 0.401 nan 8.230 nan 0.000 0.435 172 A N -0.089 122.737 122.820 0.010 0.000 2.072 172 A HA 0.255 4.576 4.320 0.000 0.000 0.216 172 A C 1.397 178.982 177.584 0.002 0.000 1.156 172 A CA 0.534 52.574 52.037 0.005 0.000 0.701 172 A CB -0.418 18.580 19.000 -0.003 0.000 0.816 172 A HN 0.279 nan 8.150 nan 0.000 0.458 173 A N 0.908 123.730 122.820 0.003 0.000 2.511 173 A HA 0.462 4.782 4.320 0.000 0.000 0.242 173 A C 0.772 178.353 177.584 -0.004 0.000 1.069 173 A CA 0.662 52.698 52.037 -0.002 0.000 0.763 173 A CB -0.390 18.610 19.000 -0.000 0.000 1.001 173 A HN 0.750 nan 8.150 nan 0.000 0.498 174 T N 0.445 114.992 114.554 -0.012 0.000 2.945 174 T HA 0.765 5.115 4.350 0.000 0.000 0.286 174 T C -0.204 174.486 174.700 -0.018 0.000 1.025 174 T CA -0.391 61.698 62.100 -0.020 0.000 1.039 174 T CB 1.229 70.079 68.868 -0.029 0.000 1.068 174 T HN 1.168 nan 8.240 nan 0.000 0.497 175 M N -0.656 118.931 119.600 -0.022 0.000 2.813 175 M HA 0.615 5.095 4.480 0.000 0.000 0.270 175 M C -1.413 174.872 176.300 -0.025 0.000 1.267 175 M CA -1.098 54.190 55.300 -0.019 0.000 0.822 175 M CB 1.553 34.146 32.600 -0.012 0.000 1.671 175 M HN 0.506 nan 8.290 nan 0.000 0.468 176 E N 1.533 121.721 120.200 -0.021 0.000 2.384 176 E HA 0.064 4.414 4.350 0.000 0.000 0.266 176 E C 0.166 176.753 176.600 -0.022 0.000 1.012 176 E CA -0.072 56.315 56.400 -0.023 0.000 0.901 176 E CB 1.628 31.317 29.700 -0.017 0.000 0.967 176 E HN 0.607 nan 8.360 nan 0.000 0.435 177 K N 2.913 123.297 120.400 -0.027 0.000 2.026 177 K HA -0.215 4.105 4.320 0.000 0.000 0.208 177 K C 0.945 177.538 176.600 -0.011 0.000 1.048 177 K CA 1.751 58.023 56.287 -0.023 0.000 0.929 177 K CB 0.152 32.633 32.500 -0.032 0.000 0.713 177 K HN 0.423 nan 8.250 nan 0.000 0.439 178 D N 0.555 120.949 120.400 -0.010 0.000 2.097 178 D HA -0.188 4.452 4.640 0.000 0.000 0.195 178 D C 1.786 178.084 176.300 -0.004 0.000 0.989 178 D CA 1.117 55.114 54.000 -0.006 0.000 0.827 178 D CB -0.172 40.624 40.800 -0.006 0.000 0.966 178 D HN 0.405 nan 8.370 nan 0.000 0.456 179 E N 0.392 120.588 120.200 -0.007 0.000 2.077 179 E HA -0.182 4.168 4.350 0.000 0.000 0.193 179 E C 1.995 178.593 176.600 -0.004 0.000 0.989 179 E CA 1.042 57.438 56.400 -0.006 0.000 0.800 179 E CB -0.014 29.681 29.700 -0.008 0.000 0.746 179 E HN 0.172 nan 8.360 nan 0.000 0.452 180 A N 1.027 123.845 122.820 -0.003 0.000 1.940 180 A HA -0.177 4.143 4.320 0.000 0.000 0.219 180 A C 2.190 179.777 177.584 0.006 0.000 1.176 180 A CA 1.164 53.202 52.037 0.001 0.000 0.631 180 A CB -0.660 18.342 19.000 0.003 0.000 0.814 180 A HN 0.316 nan 8.150 nan 0.000 0.446 181 L N -0.079 121.147 121.223 0.006 0.000 2.131 181 L HA -0.147 4.194 4.340 0.000 0.000 0.210 181 L C 2.886 179.759 176.870 0.005 0.000 1.092 181 L CA 1.680 56.526 54.840 0.009 0.000 0.759 181 L CB -0.640 41.424 42.059 0.009 0.000 0.903 181 L HN 0.679 nan 8.230 nan 0.000 0.435 182 T N -4.703 109.851 114.554 0.001 0.000 3.072 182 T HA -0.114 4.236 4.350 0.000 0.000 0.266 182 T C 1.586 176.284 174.700 -0.003 0.000 1.127 182 T CA 1.206 63.305 62.100 -0.001 0.000 1.107 182 T CB -0.486 68.380 68.868 -0.003 0.000 0.910 182 T HN 0.435 nan 8.240 nan 0.000 0.513 183 T N -0.868 113.685 114.554 -0.003 0.000 3.086 183 T HA 0.416 4.766 4.350 0.000 0.000 0.250 183 T C 0.523 175.219 174.700 -0.007 0.000 1.074 183 T CA -0.563 61.533 62.100 -0.007 0.000 0.988 183 T CB -0.570 68.293 68.868 -0.007 0.000 0.988 183 T HN 0.444 nan 8.240 nan 0.000 0.530 184 I N 2.174 122.743 120.570 -0.001 0.000 2.395 184 I HA 0.373 4.543 4.170 0.000 0.000 0.289 184 I C -0.577 175.538 176.117 -0.004 0.000 1.023 184 I CA -0.988 60.312 61.300 0.000 0.000 1.350 184 I CB 1.677 39.683 38.000 0.009 0.000 1.409 184 I HN -0.043 nan 8.210 nan 0.000 0.507 185 V N 6.743 126.652 119.914 -0.008 0.000 2.378 185 V HA 0.267 4.388 4.120 0.000 0.000 0.288 185 V C 0.019 176.109 176.094 -0.006 0.000 1.016 185 V CA -0.853 61.441 62.300 -0.010 0.000 0.840 185 V CB 1.447 33.259 31.823 -0.019 0.000 0.994 185 V HN 0.612 nan 8.190 nan 0.000 0.431 186 K N 4.391 124.790 120.400 -0.003 0.000 2.264 186 K HA 0.513 4.833 4.320 0.000 0.000 0.277 186 K C -0.828 175.772 176.600 -0.000 0.000 1.067 186 K CA -0.443 55.844 56.287 0.000 0.000 0.900 186 K CB 1.275 33.775 32.500 0.001 0.000 1.124 186 K HN 0.522 nan 8.250 nan 0.000 0.469 187 V N 5.289 125.204 119.914 0.002 0.000 2.455 187 V HA 0.081 4.202 4.120 0.000 0.000 0.273 187 V C 0.099 176.196 176.094 0.006 0.000 1.045 187 V CA -0.315 61.987 62.300 0.003 0.000 0.976 187 V CB 0.897 32.724 31.823 0.007 0.000 0.993 187 V HN 0.734 nan 8.190 nan 0.000 0.475 188 E N 4.460 124.663 120.200 0.004 0.000 2.227 188 E HA 0.213 4.563 4.350 0.000 0.000 0.282 188 E C 0.300 176.904 176.600 0.006 0.000 1.015 188 E CA -0.562 55.841 56.400 0.004 0.000 0.823 188 E CB 0.730 30.430 29.700 0.002 0.000 1.081 188 E HN 0.633 nan 8.360 nan 0.000 0.396 189 N N 2.861 121.565 118.700 0.007 0.000 2.671 189 N HA -0.143 4.597 4.740 0.000 0.000 0.261 189 N C -1.741 173.779 175.510 0.016 0.000 1.053 189 N CA 0.218 53.274 53.050 0.009 0.000 0.732 189 N CB -0.393 38.097 38.487 0.006 0.000 0.887 189 N HN 0.346 nan 8.380 nan 0.000 0.546 190 P HA -0.029 nan 4.420 nan 0.000 0.223 190 P C 0.156 177.480 177.300 0.039 0.000 1.151 190 P CA 0.791 63.909 63.100 0.031 0.000 0.787 190 P CB 0.372 32.094 31.700 0.038 0.000 0.788 191 S N 1.184 116.907 115.700 0.040 0.000 2.269 191 S HA 0.389 4.860 4.470 0.000 0.000 0.194 191 S C -2.397 172.222 174.600 0.031 0.000 1.547 191 S CA -1.576 56.652 58.200 0.046 0.000 1.186 191 S CB -0.007 63.235 63.200 0.070 0.000 1.069 191 S HN -0.042 nan 8.310 nan 0.000 0.473 192 P HA 0.325 nan 4.420 nan 0.000 0.274 192 P C -0.321 176.988 177.300 0.016 0.000 1.246 192 P CA -0.460 62.650 63.100 0.016 0.000 0.795 192 P CB 0.524 32.232 31.700 0.013 0.000 1.006 193 A N 1.953 124.779 122.820 0.009 0.000 2.565 193 A HA 0.228 4.549 4.320 0.000 0.000 0.237 193 A C 0.024 177.613 177.584 0.009 0.000 1.053 193 A CA 0.246 52.287 52.037 0.007 0.000 0.755 193 A CB -0.787 18.214 19.000 0.001 0.000 0.980 193 A HN 0.537 nan 8.150 nan 0.000 0.506 194 L N 3.115 124.344 121.223 0.010 0.000 2.415 194 L HA 0.336 4.677 4.340 0.000 0.000 0.268 194 L C -1.104 175.769 176.870 0.005 0.000 0.984 194 L CA -0.456 54.390 54.840 0.009 0.000 0.853 194 L CB 1.426 43.492 42.059 0.013 0.000 1.215 194 L HN 0.596 nan 8.230 nan 0.000 0.419 195 L N 5.735 126.960 121.223 0.003 0.000 2.312 195 L HA 0.549 4.890 4.340 0.000 0.000 0.281 195 L C -1.780 175.091 176.870 0.001 0.000 1.070 195 L CA -1.252 53.589 54.840 0.001 0.000 0.805 195 L CB 0.552 42.612 42.059 0.001 0.000 1.174 195 L HN 0.360 nan 8.230 nan 0.000 0.434 196 P HA 0.036 nan 4.420 nan 0.000 0.274 196 P C -0.508 176.793 177.300 0.002 0.000 1.237 196 P CA -0.709 62.391 63.100 -0.000 0.000 0.793 196 P CB 0.805 32.503 31.700 -0.004 0.000 0.977 197 C N 3.510 122.812 119.300 0.003 0.000 2.517 197 C HA 0.031 4.491 4.460 0.000 0.000 0.403 197 C C -0.850 174.145 174.990 0.007 0.000 1.467 197 C CA -0.896 58.125 59.018 0.005 0.000 1.542 197 C CB -1.319 26.424 27.740 0.005 0.000 2.482 197 C HN 0.446 nan 8.230 nan 0.000 0.610 198 P HA -0.112 nan 4.420 nan 0.000 0.218 198 P C 1.260 178.569 177.300 0.015 0.000 1.148 198 P CA 1.704 64.811 63.100 0.013 0.000 0.822 198 P CB -0.011 31.697 31.700 0.013 0.000 0.784 199 K N -0.179 120.228 120.400 0.012 0.000 2.097 199 K HA -0.093 4.227 4.320 0.000 0.000 0.206 199 K C 2.281 178.888 176.600 0.013 0.000 1.049 199 K CA 1.844 58.138 56.287 0.012 0.000 0.933 199 K CB -0.505 32.001 32.500 0.009 0.000 0.717 199 K HN 0.249 nan 8.250 nan 0.000 0.442 200 S N 0.530 116.237 115.700 0.012 0.000 2.383 200 S HA -0.084 4.386 4.470 0.000 0.000 0.227 200 S C 2.143 176.754 174.600 0.018 0.000 1.026 200 S CA 0.888 59.095 58.200 0.013 0.000 0.981 200 S CB -0.493 62.713 63.200 0.009 0.000 0.818 200 S HN 0.004 nan 8.310 nan 0.000 0.472 201 V N 2.258 122.184 119.914 0.019 0.000 2.307 201 V HA -0.156 3.964 4.120 0.000 0.000 0.245 201 V C 2.908 179.029 176.094 0.044 0.000 1.045 201 V CA 2.297 64.613 62.300 0.027 0.000 1.024 201 V CB -1.502 30.335 31.823 0.023 0.000 0.651 201 V HN 0.585 nan 8.190 nan 0.000 0.449 202 T N -0.074 114.502 114.554 0.037 0.000 2.684 202 T HA -0.192 4.159 4.350 0.000 0.000 0.267 202 T C 2.116 176.834 174.700 0.031 0.000 1.036 202 T CA 1.978 64.100 62.100 0.038 0.000 1.148 202 T CB -0.287 68.598 68.868 0.027 0.000 0.863 202 T HN 0.512 nan 8.240 nan 0.000 0.436 203 S N 1.316 117.029 115.700 0.021 0.000 2.382 203 S HA -0.004 4.466 4.470 0.000 0.000 0.228 203 S C 2.560 177.169 174.600 0.015 0.000 1.027 203 S CA 0.856 59.063 58.200 0.012 0.000 0.991 203 S CB -0.535 62.670 63.200 0.009 0.000 0.823 203 S HN 0.590 nan 8.310 nan 0.000 0.469 204 A N 2.222 125.061 122.820 0.033 0.000 1.858 204 A HA -0.081 4.239 4.320 0.000 0.000 0.216 204 A C 2.022 179.647 177.584 0.069 0.000 1.190 204 A CA 1.293 53.360 52.037 0.050 0.000 0.617 204 A CB -0.676 18.357 19.000 0.055 0.000 0.827 204 A HN 0.395 nan 8.150 nan 0.000 0.443 205 I N -0.124 120.506 120.570 0.101 0.000 2.226 205 I HA -0.170 4.000 4.170 0.000 0.000 0.245 205 I C 2.750 178.851 176.117 -0.026 0.000 1.100 205 I CA 1.897 63.276 61.300 0.132 0.000 1.374 205 I CB -1.512 36.603 38.000 0.192 0.000 1.057 205 I HN 0.407 nan 8.210 nan 0.000 0.413 206 S N 0.872 116.557 115.700 -0.025 0.000 2.370 206 S HA -0.195 4.275 4.470 0.000 0.000 0.226 206 S C 2.035 176.558 174.600 -0.129 0.000 1.033 206 S CA 1.397 59.553 58.200 -0.073 0.000 1.011 206 S CB -0.346 62.834 63.200 -0.035 0.000 0.852 206 S HN 0.340 nan 8.310 nan 0.000 0.457 207 L N 1.435 122.601 121.223 -0.095 0.000 2.056 207 L HA 0.131 4.471 4.340 0.000 0.000 0.207 207 L C 2.134 178.898 176.870 -0.178 0.000 1.078 207 L CA 1.571 56.347 54.840 -0.108 0.000 0.749 207 L CB -0.669 41.356 42.059 -0.056 0.000 0.901 207 L HN 0.375 nan 8.230 nan 0.000 0.433 208 L N -0.648 120.456 121.223 -0.199 0.000 2.046 208 L HA -0.197 4.143 4.340 0.000 0.000 0.208 208 L C 2.615 179.011 176.870 -0.790 0.000 1.077 208 L CA 1.270 55.924 54.840 -0.311 0.000 0.747 208 L CB -0.834 41.171 42.059 -0.090 0.000 0.896 208 L HN 0.377 nan 8.230 nan 0.000 0.432 209 A N -0.410 121.792 122.820 -1.031 0.000 1.969 209 A HA -0.180 4.140 4.320 0.000 0.000 0.218 209 A C 2.261 179.579 177.584 -0.443 0.000 1.169 209 A CA 1.346 52.733 52.037 -1.083 0.000 0.635 209 A CB -0.268 18.341 19.000 -0.652 0.000 0.810 209 A HN 0.302 nan 8.150 nan 0.000 0.445 210 K N -0.151 120.069 120.400 -0.301 0.000 2.366 210 K HA 0.177 4.497 4.320 0.000 0.000 0.198 210 K C 0.787 177.288 176.600 -0.165 0.000 1.044 210 K CA 0.345 56.525 56.287 -0.178 0.000 0.973 210 K CB -0.199 32.220 32.500 -0.135 0.000 0.767 210 K HN 0.455 nan 8.250 nan 0.000 0.475 211 A N 1.694 124.394 122.820 -0.201 0.000 2.477 211 A HA -0.008 4.312 4.320 0.000 0.000 0.246 211 A C 0.569 178.051 177.584 -0.169 0.000 1.078 211 A CA -0.024 51.903 52.037 -0.183 0.000 0.770 211 A CB 0.252 19.146 19.000 -0.177 0.000 1.011 211 A HN 0.248 nan 8.150 nan 0.000 0.494 212 E N 1.232 121.308 120.200 -0.206 0.000 2.230 212 E HA -0.034 4.316 4.350 0.000 0.000 0.192 212 E C 0.087 176.456 176.600 -0.386 0.000 0.987 212 E CA 0.717 56.996 56.400 -0.203 0.000 0.841 212 E CB 0.136 29.730 29.700 -0.177 0.000 0.783 212 E HN 0.672 nan 8.360 nan 0.000 0.481 213 R N 1.010 121.112 120.500 -0.662 0.000 2.638 213 R HA 0.201 4.541 4.340 0.000 0.000 0.261 213 R C -2.693 173.009 176.300 -0.997 0.000 1.515 213 R CA -1.262 53.882 56.100 -1.594 0.000 1.623 213 R CB 1.242 30.346 30.300 -1.992 0.000 1.347 213 R HN 0.035 nan 8.270 nan 0.000 0.705 214 P HA 0.155 nan 4.420 nan 0.000 0.274 214 P C -0.858 176.616 177.300 0.290 0.000 1.231 214 P CA -0.442 62.660 63.100 0.003 0.000 0.790 214 P CB 1.404 33.179 31.700 0.125 0.000 0.951 215 L N 3.000 124.365 121.223 0.238 0.000 2.464 215 L HA 0.500 4.840 4.340 0.000 0.000 0.266 215 L C -1.039 175.981 176.870 0.250 0.000 0.965 215 L CA -0.764 54.252 54.840 0.294 0.000 0.833 215 L CB 1.622 43.839 42.059 0.262 0.000 1.296 215 L HN 0.233 nan 8.230 nan 0.000 0.405 216 I N 5.392 126.129 120.570 0.278 0.000 2.385 216 I HA 0.410 4.580 4.170 0.000 0.000 0.294 216 I C -0.464 175.804 176.117 0.252 0.000 0.988 216 I CA -0.359 61.100 61.300 0.266 0.000 1.265 216 I CB 1.416 39.587 38.000 0.284 0.000 1.388 216 I HN 0.485 nan 8.210 nan 0.000 0.480 217 I N 7.167 127.870 120.570 0.221 0.000 2.355 217 I HA 0.309 4.479 4.170 0.000 0.000 0.288 217 I C -0.560 175.656 176.117 0.165 0.000 0.999 217 I CA -0.525 60.892 61.300 0.196 0.000 1.163 217 I CB 1.206 39.329 38.000 0.205 0.000 1.316 217 I HN 0.293 nan 8.210 nan 0.000 0.454 218 L N 6.423 127.747 121.223 0.168 0.000 2.257 218 L HA 0.515 4.855 4.340 0.000 0.000 0.290 218 L C 0.806 177.739 176.870 0.105 0.000 1.044 218 L CA -0.324 54.590 54.840 0.123 0.000 0.810 218 L CB 1.010 43.141 42.059 0.119 0.000 1.193 218 L HN 0.652 nan 8.230 nan 0.000 0.425 219 G N 1.879 110.731 108.800 0.086 0.000 2.535 219 G HA2 0.249 4.209 3.960 0.000 0.000 0.303 219 G HA3 0.249 4.209 3.960 0.000 0.000 0.303 219 G C 0.705 175.672 174.900 0.112 0.000 1.237 219 G CA -0.547 44.597 45.100 0.074 0.000 0.986 219 G HN 0.809 nan 8.290 nan 0.000 0.494 220 K N -1.119 119.354 120.400 0.123 0.000 2.362 220 K HA 0.043 4.363 4.320 0.000 0.000 0.200 220 K C 1.999 178.799 176.600 0.334 0.000 1.046 220 K CA 1.168 57.603 56.287 0.247 0.000 0.952 220 K CB -0.174 32.443 32.500 0.196 0.000 0.753 220 K HN 0.434 nan 8.250 nan 0.000 0.466 221 G N 1.576 110.498 108.800 0.203 0.000 2.418 221 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 221 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 221 G C 1.705 176.723 174.900 0.198 0.000 1.158 221 G CA 0.844 46.063 45.100 0.199 0.000 0.771 221 G HN 0.444 nan 8.290 nan 0.000 0.545 222 A N 1.269 124.169 122.820 0.134 0.000 1.877 222 A HA 0.228 4.548 4.320 0.000 0.000 0.216 222 A C 2.847 180.479 177.584 0.079 0.000 1.186 222 A CA 2.385 54.471 52.037 0.082 0.000 0.620 222 A CB -0.911 18.121 19.000 0.053 0.000 0.822 222 A HN 0.810 nan 8.150 nan 0.000 0.443 223 A N -1.350 121.548 122.820 0.130 0.000 1.865 223 A HA -0.182 4.139 4.320 0.000 0.000 0.217 223 A C 2.167 179.746 177.584 -0.009 0.000 1.191 223 A CA 1.815 53.908 52.037 0.093 0.000 0.623 223 A CB -1.028 18.113 19.000 0.235 0.000 0.826 223 A HN 0.776 nan 8.150 nan 0.000 0.444 224 Y N 2.004 122.289 120.300 -0.026 0.000 2.193 224 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 224 Y C 2.845 178.681 175.900 -0.107 0.000 1.166 224 Y CA 2.078 60.092 58.100 -0.142 0.000 1.181 224 Y CB -0.387 38.133 38.460 0.100 0.000 0.976 224 Y HN 0.445 nan 8.280 nan 0.000 0.520 225 S N -0.415 115.271 115.700 -0.025 0.000 2.442 225 S HA -0.256 4.214 4.470 0.000 0.000 0.236 225 S C 1.122 175.620 174.600 -0.170 0.000 1.007 225 S CA 1.137 59.283 58.200 -0.090 0.000 0.965 225 S CB -0.496 62.708 63.200 0.006 0.000 0.773 225 S HN 0.721 nan 8.310 nan 0.000 0.504 226 Q N -0.931 118.763 119.800 -0.178 0.000 2.452 226 Q HA -0.213 4.128 4.340 0.000 0.000 0.248 226 Q C 0.550 176.486 176.000 -0.106 0.000 0.874 226 Q CA 0.612 56.318 55.803 -0.161 0.000 1.208 226 Q CB -2.324 26.293 28.738 -0.201 0.000 1.569 226 Q HN 0.849 nan 8.270 nan 0.000 0.579 227 A N 0.588 123.358 122.820 -0.083 0.000 2.916 227 A HA 0.074 4.394 4.320 0.000 0.000 0.254 227 A C 0.981 178.527 177.584 -0.063 0.000 1.544 227 A CA 0.078 52.076 52.037 -0.065 0.000 1.224 227 A CB 0.048 19.014 19.000 -0.056 0.000 1.012 227 A HN 0.259 nan 8.150 nan 0.000 0.636 228 D N 0.570 120.929 120.400 -0.068 0.000 2.097 228 D HA -0.161 4.479 4.640 0.000 0.000 0.195 228 D C 1.446 177.709 176.300 -0.062 0.000 0.989 228 D CA 1.287 55.245 54.000 -0.069 0.000 0.827 228 D CB 0.061 40.822 40.800 -0.064 0.000 0.966 228 D HN 0.471 nan 8.370 nan 0.000 0.456 229 E N 0.835 121.007 120.200 -0.046 0.000 2.107 229 E HA -0.102 4.248 4.350 0.000 0.000 0.191 229 E C 2.195 178.781 176.600 -0.023 0.000 0.982 229 E CA 0.517 56.898 56.400 -0.032 0.000 0.809 229 E CB -0.211 29.475 29.700 -0.023 0.000 0.756 229 E HN 0.481 nan 8.360 nan 0.000 0.459 230 Q N 0.227 120.013 119.800 -0.023 0.000 2.079 230 Q HA -0.057 4.284 4.340 0.000 0.000 0.200 230 Q C 2.477 178.481 176.000 0.007 0.000 0.974 230 Q CA 0.819 56.619 55.803 -0.004 0.000 0.840 230 Q CB -0.083 28.643 28.738 -0.020 0.000 0.898 230 Q HN 0.247 nan 8.270 nan 0.000 0.430 231 L N 0.218 121.420 121.223 -0.035 0.000 2.046 231 L HA -0.204 4.136 4.340 0.000 0.000 0.208 231 L C 2.694 179.532 176.870 -0.053 0.000 1.077 231 L CA 1.233 56.045 54.840 -0.046 0.000 0.747 231 L CB -0.420 41.580 42.059 -0.098 0.000 0.896 231 L HN 0.187 nan 8.230 nan 0.000 0.432 232 R N 0.412 120.856 120.500 -0.093 0.000 2.073 232 R HA -0.228 4.112 4.340 0.000 0.000 0.234 232 R C 2.236 178.511 176.300 -0.042 0.000 1.134 232 R CA 1.876 57.902 56.100 -0.123 0.000 0.952 232 R CB -0.206 30.037 30.300 -0.094 0.000 0.850 232 R HN 0.369 nan 8.270 nan 0.000 0.433 233 E N -0.546 119.656 120.200 0.004 0.000 2.085 233 E HA -0.241 4.109 4.350 0.000 0.000 0.194 233 E C 1.736 178.361 176.600 0.041 0.000 0.994 233 E CA 1.448 57.861 56.400 0.023 0.000 0.801 233 E CB -0.206 29.515 29.700 0.035 0.000 0.743 233 E HN 0.386 nan 8.360 nan 0.000 0.453 234 F N 0.957 120.870 119.950 -0.062 0.000 2.113 234 F HA -0.126 4.401 4.527 0.000 0.000 0.297 234 F C 2.048 177.809 175.800 -0.065 0.000 1.103 234 F CA 1.406 59.373 58.000 -0.054 0.000 1.248 234 F CB -0.143 38.838 39.000 -0.032 0.000 0.999 234 F HN -0.008 nan 8.300 nan 0.000 0.475 235 I N 0.253 120.869 120.570 0.076 0.000 2.208 235 I HA -0.301 3.869 4.170 0.000 0.000 0.245 235 I C 2.210 178.287 176.117 -0.067 0.000 1.097 235 I CA 1.797 63.089 61.300 -0.014 0.000 1.363 235 I CB -0.462 37.472 38.000 -0.111 0.000 1.051 235 I HN 0.233 nan 8.210 nan 0.000 0.413 236 E N -0.335 119.834 120.200 -0.052 0.000 2.158 236 E HA -0.162 4.188 4.350 0.000 0.000 0.191 236 E C 2.241 178.790 176.600 -0.085 0.000 0.982 236 E CA 1.113 57.508 56.400 -0.008 0.000 0.823 236 E CB -0.021 29.704 29.700 0.042 0.000 0.766 236 E HN 0.328 nan 8.360 nan 0.000 0.468 237 S N 0.631 116.236 115.700 -0.159 0.000 2.355 237 S HA -0.103 4.367 4.470 0.000 0.000 0.222 237 S C 1.933 176.339 174.600 -0.324 0.000 1.031 237 S CA 1.268 59.338 58.200 -0.216 0.000 0.993 237 S CB 0.001 63.061 63.200 -0.233 0.000 0.859 237 S HN 0.282 nan 8.310 nan 0.000 0.453 238 A N -0.406 122.117 122.820 -0.495 0.000 2.275 238 A HA 0.393 4.713 4.320 0.000 0.000 0.212 238 A C 0.635 178.012 177.584 -0.345 0.000 1.201 238 A CA 0.259 51.887 52.037 -0.683 0.000 0.843 238 A CB -0.372 17.866 19.000 -1.269 0.000 0.873 238 A HN 0.640 nan 8.150 nan 0.000 0.492 239 Q N -0.798 118.898 119.800 -0.173 0.000 2.451 239 Q HA -0.167 4.173 4.340 0.000 0.000 0.305 239 Q C -0.843 175.194 176.000 0.061 0.000 1.345 239 Q CA 0.641 56.431 55.803 -0.021 0.000 0.854 239 Q CB -1.546 27.187 28.738 -0.008 0.000 1.162 239 Q HN 0.738 nan 8.270 nan 0.000 0.440 240 I N 0.944 121.560 120.570 0.076 0.000 2.325 240 I HA 0.261 4.431 4.170 0.000 0.000 0.291 240 I C -1.907 174.365 176.117 0.257 0.000 1.019 240 I CA -2.301 59.115 61.300 0.195 0.000 1.302 240 I CB 0.861 38.989 38.000 0.214 0.000 1.401 240 I HN -0.101 nan 8.210 nan 0.000 0.485 241 P HA -0.002 nan 4.420 nan 0.000 0.265 241 P C -0.952 176.508 177.300 0.266 0.000 1.187 241 P CA 0.273 63.480 63.100 0.178 0.000 0.766 241 P CB 0.240 31.970 31.700 0.050 0.000 0.820 242 F N 2.254 122.238 119.950 0.057 0.000 2.588 242 F HA 0.748 5.275 4.527 0.000 0.000 0.314 242 F C -1.759 174.060 175.800 0.032 0.000 1.069 242 F CA -1.728 56.306 58.000 0.056 0.000 0.931 242 F CB 1.062 40.080 39.000 0.030 0.000 1.260 242 F HN 0.043 nan 8.300 nan 0.000 0.465 243 L N 5.149 126.403 121.223 0.053 0.000 2.319 243 L HA 0.681 5.021 4.340 0.000 0.000 0.281 243 L C -2.768 174.171 176.870 0.115 0.000 1.005 243 L CA -2.440 52.375 54.840 -0.042 0.000 0.828 243 L CB 1.804 43.853 42.059 -0.018 0.000 1.227 243 L HN 0.467 nan 8.230 nan 0.000 0.415 244 P HA 0.238 nan 4.420 nan 0.000 0.293 244 P C -0.621 176.715 177.300 0.060 0.000 1.300 244 P CA -0.550 62.640 63.100 0.150 0.000 0.792 244 P CB 1.099 32.907 31.700 0.179 0.000 0.925 245 M N 1.707 121.341 119.600 0.057 0.000 2.167 245 M HA 0.010 4.491 4.480 0.000 0.000 0.300 245 M C 2.121 178.426 176.300 0.009 0.000 1.171 245 M CA 0.223 55.530 55.300 0.011 0.000 1.171 245 M CB -0.642 31.958 32.600 0.000 0.000 1.396 245 M HN 0.433 nan 8.290 nan 0.000 0.466 246 S N 0.961 116.647 115.700 -0.023 0.000 2.380 246 S HA -0.189 4.281 4.470 0.000 0.000 0.229 246 S C 1.492 176.096 174.600 0.007 0.000 1.050 246 S CA 1.896 60.083 58.200 -0.021 0.000 1.100 246 S CB -0.058 63.117 63.200 -0.041 0.000 0.984 246 S HN 0.643 nan 8.310 nan 0.000 0.434 247 M N 0.255 119.867 119.600 0.018 0.000 2.495 247 M HA 0.245 4.726 4.480 0.000 0.000 0.237 247 M C 1.551 177.941 176.300 0.150 0.000 1.131 247 M CA 0.379 55.714 55.300 0.058 0.000 1.032 247 M CB 0.161 32.735 32.600 -0.045 0.000 1.513 247 M HN 0.463 nan 8.290 nan 0.000 0.488 248 A N 0.112 122.998 122.820 0.111 0.000 2.267 248 A HA 0.141 4.462 4.320 0.000 0.000 0.213 248 A C 0.608 178.247 177.584 0.091 0.000 1.192 248 A CA -0.090 52.018 52.037 0.118 0.000 0.851 248 A CB 0.007 19.074 19.000 0.111 0.000 0.881 248 A HN 0.273 nan 8.150 nan 0.000 0.494 249 K N -0.336 120.104 120.400 0.066 0.000 2.489 249 K HA 0.313 4.633 4.320 0.000 0.000 0.278 249 K C 1.209 177.823 176.600 0.024 0.000 1.000 249 K CA 0.932 57.245 56.287 0.042 0.000 1.012 249 K CB 0.125 32.624 32.500 -0.003 0.000 0.903 249 K HN 0.575 nan 8.250 nan 0.000 0.485 250 G N 2.238 111.051 108.800 0.021 0.000 2.234 250 G HA2 -0.288 3.672 3.960 0.000 0.000 0.235 250 G HA3 -0.288 3.672 3.960 0.000 0.000 0.235 250 G C 0.930 175.831 174.900 0.002 0.000 0.997 250 G CA 0.216 45.314 45.100 -0.004 0.000 0.623 250 G HN 0.594 nan 8.290 nan 0.000 0.514 251 I N 0.089 120.659 120.570 0.000 0.000 2.127 251 I HA -0.038 4.133 4.170 0.000 0.000 0.241 251 I C 1.254 177.323 176.117 -0.079 0.000 1.075 251 I CA 1.149 62.423 61.300 -0.043 0.000 1.334 251 I CB -0.223 37.742 38.000 -0.059 0.000 1.040 251 I HN 0.146 nan 8.210 nan 0.000 0.405 252 L N 0.877 122.030 121.223 -0.116 0.000 2.334 252 L HA 0.186 4.526 4.340 0.000 0.000 0.275 252 L C 0.414 177.332 176.870 0.079 0.000 1.036 252 L CA -0.528 54.251 54.840 -0.101 0.000 0.807 252 L CB 0.711 42.509 42.059 -0.436 0.000 1.231 252 L HN 0.131 nan 8.230 nan 0.000 0.438 253 E N 1.331 121.617 120.200 0.143 0.000 2.437 253 E HA -0.090 4.261 4.350 0.000 0.000 0.263 253 E C -0.360 176.343 176.600 0.172 0.000 1.030 253 E CA -0.119 56.367 56.400 0.143 0.000 0.934 253 E CB 0.596 30.410 29.700 0.189 0.000 0.943 253 E HN 0.520 nan 8.360 nan 0.000 0.444 254 D N 2.015 122.441 120.400 0.043 0.000 2.263 254 D HA -0.114 4.526 4.640 0.000 0.000 0.208 254 D C 1.415 177.750 176.300 0.057 0.000 0.971 254 D CA 1.977 55.995 54.000 0.030 0.000 0.867 254 D CB -0.014 40.735 40.800 -0.085 0.000 0.929 254 D HN 0.710 nan 8.370 nan 0.000 0.492 255 T N -2.326 112.281 114.554 0.088 0.000 3.107 255 T HA -0.064 4.287 4.350 0.000 0.000 0.249 255 T C 0.934 175.707 174.700 0.121 0.000 1.096 255 T CA -0.423 61.729 62.100 0.087 0.000 1.012 255 T CB -0.172 68.752 68.868 0.095 0.000 0.977 255 T HN 0.125 nan 8.240 nan 0.000 0.527 256 H N 3.463 122.599 119.070 0.109 0.000 3.064 256 H HA 0.041 4.597 4.556 0.000 0.000 0.329 256 H C -1.397 173.990 175.328 0.099 0.000 1.020 256 H CA -1.042 55.095 56.048 0.147 0.000 1.402 256 H CB 1.304 31.243 29.762 0.295 0.000 1.379 256 H HN 0.048 nan 8.280 nan 0.000 0.594 257 P HA -0.139 nan 4.420 nan 0.000 0.219 257 P C 1.504 178.874 177.300 0.116 0.000 1.146 257 P CA 1.057 64.140 63.100 -0.029 0.000 0.808 257 P CB 0.247 31.870 31.700 -0.128 0.000 0.779 258 L N -1.149 120.340 121.223 0.444 0.000 2.592 258 L HA 0.111 4.452 4.340 0.000 0.000 0.227 258 L C 1.258 178.107 176.870 -0.034 0.000 1.127 258 L CA -0.067 54.963 54.840 0.316 0.000 0.884 258 L CB -0.298 42.054 42.059 0.487 0.000 1.065 258 L HN -0.086 nan 8.230 nan 0.000 0.457 259 S N 0.664 116.217 115.700 -0.246 0.000 2.515 259 S HA 0.208 4.679 4.470 0.000 0.000 0.285 259 S C 1.106 175.429 174.600 -0.461 0.000 1.265 259 S CA 0.004 57.677 58.200 -0.878 0.000 1.079 259 S CB 1.149 63.993 63.200 -0.592 0.000 0.877 259 S HN 0.310 nan 8.310 nan 0.000 0.493 260 A N 4.871 127.410 122.820 -0.469 0.000 2.278 260 A HA 0.489 4.809 4.320 0.000 0.000 0.212 260 A C 2.050 179.512 177.584 -0.203 0.000 1.213 260 A CA 0.614 52.492 52.037 -0.265 0.000 0.840 260 A CB -0.752 18.126 19.000 -0.203 0.000 0.866 260 A HN 1.147 nan 8.150 nan 0.000 0.489 261 A N 0.325 123.007 122.820 -0.229 0.000 1.917 261 A HA 0.021 4.341 4.320 0.000 0.000 0.219 261 A C 2.295 179.824 177.584 -0.092 0.000 1.182 261 A CA 1.951 53.901 52.037 -0.145 0.000 0.633 261 A CB -0.738 18.182 19.000 -0.134 0.000 0.819 261 A HN 1.142 nan 8.150 nan 0.000 0.448 262 A N -1.521 121.247 122.820 -0.087 0.000 2.206 262 A HA 0.476 4.796 4.320 0.000 0.000 0.211 262 A C 1.484 179.046 177.584 -0.037 0.000 1.158 262 A CA 1.256 53.264 52.037 -0.049 0.000 0.761 262 A CB -0.413 18.559 19.000 -0.045 0.000 0.801 262 A HN 1.247 nan 8.150 nan 0.000 0.473 263 A N -0.761 122.028 122.820 -0.052 0.000 2.705 263 A HA 0.419 4.740 4.320 0.000 0.000 0.294 263 A C 1.331 178.905 177.584 -0.016 0.000 1.039 263 A CA 0.104 52.130 52.037 -0.017 0.000 1.005 263 A CB -0.343 18.639 19.000 -0.031 0.000 1.192 263 A HN 0.413 nan 8.150 nan 0.000 0.513 264 R N 0.118 120.590 120.500 -0.045 0.000 2.096 264 R HA -0.152 4.189 4.340 0.000 0.000 0.240 264 R C 1.729 177.973 176.300 -0.093 0.000 1.139 264 R CA 2.437 58.491 56.100 -0.078 0.000 0.952 264 R CB -0.160 30.095 30.300 -0.076 0.000 0.854 264 R HN 0.448 nan 8.270 nan 0.000 0.436 265 S N 0.190 115.860 115.700 -0.050 0.000 2.356 265 S HA -0.154 4.316 4.470 0.000 0.000 0.223 265 S C 1.470 176.026 174.600 -0.073 0.000 1.032 265 S CA 1.377 59.539 58.200 -0.064 0.000 1.005 265 S CB -0.449 62.748 63.200 -0.006 0.000 0.867 265 S HN 0.412 nan 8.310 nan 0.000 0.449 266 F N 2.549 122.396 119.950 -0.172 0.000 2.095 266 F HA -0.158 4.369 4.527 0.000 0.000 0.298 266 F C 2.316 178.026 175.800 -0.149 0.000 1.104 266 F CA 1.131 58.992 58.000 -0.232 0.000 1.232 266 F CB -0.710 38.003 39.000 -0.478 0.000 0.987 266 F HN 0.176 nan 8.300 nan 0.000 0.475 267 A N 0.638 123.419 122.820 -0.065 0.000 1.883 267 A HA -0.157 4.163 4.320 0.000 0.000 0.217 267 A C 2.299 179.786 177.584 -0.162 0.000 1.186 267 A CA 1.931 53.948 52.037 -0.034 0.000 0.624 267 A CB -1.212 17.770 19.000 -0.030 0.000 0.822 267 A HN 0.492 nan 8.150 nan 0.000 0.444 268 L N -0.976 120.036 121.223 -0.351 0.000 2.093 268 L HA -0.141 4.199 4.340 0.000 0.000 0.208 268 L C 3.021 179.577 176.870 -0.523 0.000 1.085 268 L CA 0.920 55.345 54.840 -0.690 0.000 0.755 268 L CB -0.565 40.869 42.059 -1.042 0.000 0.904 268 L HN 0.445 nan 8.230 nan 0.000 0.435 269 A N 0.268 122.862 122.820 -0.377 0.000 2.015 269 A HA -0.175 4.145 4.320 0.000 0.000 0.219 269 A C 1.782 179.202 177.584 -0.273 0.000 1.163 269 A CA 2.078 53.954 52.037 -0.268 0.000 0.646 269 A CB -0.426 18.432 19.000 -0.237 0.000 0.806 269 A HN 0.512 nan 8.150 nan 0.000 0.448 270 N N -1.219 117.265 118.700 -0.361 0.000 2.317 270 N HA 0.338 5.078 4.740 0.000 0.000 0.199 270 N C 0.499 175.795 175.510 -0.356 0.000 1.145 270 N CA 0.489 53.327 53.050 -0.354 0.000 0.882 270 N CB 0.129 38.288 38.487 -0.547 0.000 1.113 270 N HN 0.365 nan 8.380 nan 0.000 0.486 271 A N 1.314 123.970 122.820 -0.274 0.000 2.540 271 A HA 0.028 4.348 4.320 0.000 0.000 0.239 271 A C 0.724 178.113 177.584 -0.324 0.000 1.061 271 A CA 0.370 52.184 52.037 -0.371 0.000 0.758 271 A CB 0.137 19.077 19.000 -0.100 0.000 0.991 271 A HN 0.404 nan 8.150 nan 0.000 0.502 272 D N 0.815 120.983 120.400 -0.388 0.000 2.380 272 D HA 0.083 4.723 4.640 0.000 0.000 0.212 272 D C 0.023 176.175 176.300 -0.247 0.000 1.021 272 D CA 0.451 54.283 54.000 -0.281 0.000 0.884 272 D CB -0.047 40.587 40.800 -0.275 0.000 1.001 272 D HN 0.186 nan 8.370 nan 0.000 0.506 273 V N 1.207 120.981 119.914 -0.233 0.000 2.531 273 V HA 0.418 4.538 4.120 0.000 0.000 0.301 273 V C -0.675 175.354 176.094 -0.109 0.000 1.034 273 V CA -0.919 61.273 62.300 -0.179 0.000 0.865 273 V CB 2.476 34.223 31.823 -0.127 0.000 0.995 273 V HN -0.062 nan 8.190 nan 0.000 0.424 274 V N 5.834 125.674 119.914 -0.124 0.000 2.487 274 V HA 0.484 4.605 4.120 0.000 0.000 0.298 274 V C -0.163 176.035 176.094 0.174 0.000 1.028 274 V CA -0.442 61.894 62.300 0.060 0.000 0.860 274 V CB 1.808 33.724 31.823 0.155 0.000 0.991 274 V HN 0.920 nan 8.190 nan 0.000 0.427 275 M N 6.526 126.247 119.600 0.202 0.000 2.055 275 M HA 0.525 5.005 4.480 0.000 0.000 0.347 275 M C -1.308 175.113 176.300 0.202 0.000 1.123 275 M CA -0.438 54.979 55.300 0.194 0.000 1.035 275 M CB 0.487 33.195 32.600 0.181 0.000 1.484 275 M HN 0.533 nan 8.290 nan 0.000 0.428 276 L N 5.853 127.199 121.223 0.205 0.000 2.313 276 L HA 0.351 4.692 4.340 0.000 0.000 0.282 276 L C -0.683 176.242 176.870 0.092 0.000 1.092 276 L CA -0.674 54.260 54.840 0.157 0.000 0.831 276 L CB 0.913 43.047 42.059 0.125 0.000 1.159 276 L HN 0.429 nan 8.230 nan 0.000 0.442 277 V N 2.859 122.822 119.914 0.081 0.000 2.275 277 V HA 0.364 4.484 4.120 0.000 0.000 0.272 277 V C 0.853 176.976 176.094 0.048 0.000 1.028 277 V CA -0.369 61.958 62.300 0.045 0.000 0.810 277 V CB 0.861 32.700 31.823 0.027 0.000 1.043 277 V HN 1.028 nan 8.190 nan 0.000 0.453 278 G N 4.060 112.882 108.800 0.037 0.000 2.350 278 G HA2 0.078 4.038 3.960 0.000 0.000 0.298 278 G HA3 0.078 4.038 3.960 0.000 0.000 0.298 278 G C 0.100 175.021 174.900 0.036 0.000 1.037 278 G CA 0.413 45.537 45.100 0.041 0.000 1.074 278 G HN 1.622 nan 8.290 nan 0.000 0.511 279 A N 0.176 123.007 122.820 0.019 0.000 2.427 279 A HA 0.834 5.154 4.320 0.000 0.000 0.298 279 A C 0.135 177.699 177.584 -0.034 0.000 1.036 279 A CA -0.713 51.325 52.037 0.002 0.000 0.701 279 A CB 1.205 20.227 19.000 0.037 0.000 1.250 279 A HN 0.514 nan 8.150 nan 0.000 0.412 280 R N 1.467 121.925 120.500 -0.070 0.000 2.410 280 R HA 0.371 4.711 4.340 0.000 0.000 0.288 280 R C -0.296 175.922 176.300 -0.137 0.000 1.051 280 R CA -0.527 55.512 56.100 -0.102 0.000 1.021 280 R CB 0.984 31.224 30.300 -0.101 0.000 1.032 280 R HN 0.677 nan 8.270 nan 0.000 0.481 281 L N 4.537 125.648 121.223 -0.186 0.000 2.803 281 L HA -0.006 4.334 4.340 0.000 0.000 0.241 281 L C 0.263 176.995 176.870 -0.230 0.000 1.404 281 L CA -0.316 54.371 54.840 -0.255 0.000 1.211 281 L CB -1.292 40.517 42.059 -0.417 0.000 1.585 281 L HN 0.660 nan 8.230 nan 0.000 0.430 282 N N -1.086 117.462 118.700 -0.252 0.000 2.593 282 N HA 0.032 4.772 4.740 0.000 0.000 0.304 282 N C 1.116 176.244 175.510 -0.638 0.000 1.296 282 N CA -0.676 52.179 53.050 -0.325 0.000 0.950 282 N CB -0.128 38.305 38.487 -0.090 0.000 1.127 282 N HN 0.252 nan 8.380 nan 0.000 0.587 283 W N -0.645 120.287 121.300 -0.615 0.000 2.341 283 W HA -0.080 4.580 4.660 0.000 0.000 0.283 283 W C 0.859 177.272 176.519 -0.176 0.000 1.215 283 W CA 0.422 57.516 57.345 -0.418 0.000 1.211 283 W CB -1.193 28.226 29.460 -0.068 0.000 1.131 283 W HN 0.307 nan 8.180 nan 0.000 0.552 284 L N 0.741 121.351 121.223 -1.022 0.000 2.362 284 L HA -0.071 4.269 4.340 0.000 0.000 0.219 284 L C 1.972 178.641 176.870 -0.335 0.000 1.134 284 L CA 0.884 55.186 54.840 -0.896 0.000 0.807 284 L CB -0.416 41.114 42.059 -0.882 0.000 0.927 284 L HN -0.018 nan 8.230 nan 0.000 0.447 285 L N -0.669 120.433 121.223 -0.200 0.000 3.168 285 L HA 0.330 4.670 4.340 0.000 0.000 0.277 285 L C 1.111 178.114 176.870 0.221 0.000 1.245 285 L CA -0.148 54.754 54.840 0.103 0.000 1.035 285 L CB 0.324 42.492 42.059 0.181 0.000 1.399 285 L HN 0.170 nan 8.230 nan 0.000 0.580 286 A N 0.041 122.902 122.820 0.068 0.000 2.798 286 A HA -0.291 4.029 4.320 0.000 0.000 0.282 286 A C 0.813 178.491 177.584 0.157 0.000 1.464 286 A CA 1.189 53.334 52.037 0.179 0.000 0.844 286 A CB -2.212 16.972 19.000 0.308 0.000 1.006 286 A HN 0.775 nan 8.150 nan 0.000 0.577 287 H N -3.353 115.708 119.070 -0.015 0.000 2.921 287 H HA -0.226 4.330 4.556 0.000 0.000 0.281 287 H C 1.741 176.850 175.328 -0.366 0.000 1.165 287 H CA 1.770 57.730 56.048 -0.147 0.000 1.151 287 H CB -1.771 27.954 29.762 -0.062 0.000 1.311 287 H HN 2.423 nan 8.280 nan 0.000 0.361 288 G N -0.262 108.176 108.800 -0.603 0.000 2.179 288 G HA2 -0.372 3.589 3.960 0.000 0.000 0.257 288 G HA3 -0.372 3.589 3.960 0.000 0.000 0.257 288 G C 0.848 175.353 174.900 -0.658 0.000 1.010 288 G CA 1.383 45.636 45.100 -1.412 0.000 0.736 288 G HN 0.572 nan 8.290 nan 0.000 0.513 289 K N -0.490 119.810 120.400 -0.167 0.000 3.233 289 K HA 0.284 4.604 4.320 0.000 0.000 0.241 289 K C 1.147 177.902 176.600 0.258 0.000 1.172 289 K CA -0.347 55.984 56.287 0.073 0.000 1.272 289 K CB 0.269 32.809 32.500 0.066 0.000 1.914 289 K HN 0.112 nan 8.250 nan 0.000 0.454 290 K N 0.837 121.383 120.400 0.243 0.000 2.491 290 K HA -0.081 4.240 4.320 0.000 0.000 0.279 290 K C 0.303 177.091 176.600 0.314 0.000 1.026 290 K CA 1.200 57.627 56.287 0.234 0.000 1.070 290 K CB 0.106 32.719 32.500 0.189 0.000 0.887 290 K HN 0.666 nan 8.250 nan 0.000 0.481 291 G N 3.365 112.292 108.800 0.212 0.000 2.176 291 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 291 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 291 G C -0.701 174.221 174.900 0.037 0.000 0.979 291 G CA 0.067 45.227 45.100 0.100 0.000 0.641 291 G HN 0.613 nan 8.290 nan 0.000 0.530 292 W N 0.741 122.058 121.300 0.029 0.000 2.578 292 W HA 0.810 5.470 4.660 0.001 0.000 0.346 292 W C 0.611 177.124 176.519 -0.010 0.000 1.075 292 W CA -0.372 56.985 57.345 0.019 0.000 1.233 292 W CB 1.187 30.691 29.460 0.074 0.000 1.358 292 W HN 0.510 nan 8.180 nan 0.000 0.574 293 A N 1.308 124.241 122.820 0.188 0.000 2.507 293 A HA 0.405 4.725 4.320 0.000 0.000 0.235 293 A C 1.314 178.963 177.584 0.109 0.000 1.070 293 A CA 0.564 52.648 52.037 0.078 0.000 0.768 293 A CB 0.113 19.108 19.000 -0.008 0.000 1.011 293 A HN 1.038 nan 8.150 nan 0.000 0.502 294 A N 0.358 123.211 122.820 0.055 0.000 1.972 294 A HA -0.009 4.311 4.320 0.000 0.000 0.219 294 A C 1.151 178.758 177.584 0.039 0.000 1.169 294 A CA 2.085 54.153 52.037 0.051 0.000 0.635 294 A CB -0.124 18.892 19.000 0.028 0.000 0.810 294 A HN 0.729 nan 8.150 nan 0.000 0.446 295 D N -0.595 119.812 120.400 0.011 0.000 2.895 295 D HA 0.190 4.830 4.640 0.000 0.000 0.350 295 D C -0.572 175.693 176.300 -0.058 0.000 1.389 295 D CA -0.127 53.866 54.000 -0.011 0.000 0.812 295 D CB -0.186 40.601 40.800 -0.022 0.000 1.164 295 D HN 0.131 nan 8.370 nan 0.000 0.455 296 T N 0.960 115.471 114.554 -0.072 0.000 2.933 296 T HA 0.003 4.353 4.350 0.000 0.000 0.306 296 T C 0.455 174.941 174.700 -0.357 0.000 1.045 296 T CA 0.349 62.299 62.100 -0.250 0.000 1.143 296 T CB 0.802 69.470 68.868 -0.334 0.000 1.003 296 T HN 0.129 nan 8.240 nan 0.000 0.540 297 Q N 1.480 121.058 119.800 -0.370 0.000 2.256 297 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 297 Q C -1.015 174.764 176.000 -0.368 0.000 0.936 297 Q CA -0.448 55.205 55.803 -0.250 0.000 0.903 297 Q CB 1.224 29.884 28.738 -0.131 0.000 1.263 297 Q HN 0.544 nan 8.270 nan 0.000 0.440 298 F N 1.881 121.830 119.950 -0.002 0.000 2.480 298 F HA 0.512 5.039 4.527 0.000 0.000 0.329 298 F C 0.026 175.831 175.800 0.008 0.000 1.091 298 F CA -0.696 57.309 58.000 0.009 0.000 0.972 298 F CB 1.145 40.132 39.000 -0.021 0.000 1.150 298 F HN 0.310 nan 8.300 nan 0.000 0.467 299 I N 2.211 122.908 120.570 0.212 0.000 2.441 299 I HA 0.402 4.572 4.170 0.000 0.000 0.295 299 I C -0.783 175.421 176.117 0.146 0.000 0.994 299 I CA -0.635 60.747 61.300 0.137 0.000 1.144 299 I CB 1.970 40.031 38.000 0.100 0.000 1.314 299 I HN 0.536 nan 8.210 nan 0.000 0.445 300 Q N 5.908 125.759 119.800 0.086 0.000 2.275 300 Q HA 0.455 4.795 4.340 0.000 0.000 0.266 300 Q C -1.917 174.097 176.000 0.023 0.000 1.002 300 Q CA -0.777 55.059 55.803 0.054 0.000 0.761 300 Q CB 1.699 30.448 28.738 0.017 0.000 1.255 300 Q HN 0.512 nan 8.270 nan 0.000 0.446 301 L N 4.178 125.411 121.223 0.017 0.000 2.261 301 L HA 0.491 4.832 4.340 0.000 0.000 0.289 301 L C -0.440 176.432 176.870 0.002 0.000 1.059 301 L CA 0.447 55.287 54.840 -0.001 0.000 0.816 301 L CB 1.088 43.134 42.059 -0.021 0.000 1.191 301 L HN 0.574 nan 8.230 nan 0.000 0.431 302 D N 1.914 122.313 120.400 -0.001 0.000 2.753 302 D HA 0.164 4.804 4.640 0.000 0.000 0.224 302 D C 0.420 176.720 176.300 0.000 0.000 1.213 302 D CA -0.507 53.492 54.000 -0.001 0.000 0.833 302 D CB 2.582 43.374 40.800 -0.013 0.000 1.607 302 D HN 0.300 nan 8.370 nan 0.000 0.463 303 I N 1.792 122.366 120.570 0.006 0.000 2.928 303 I HA -0.005 4.165 4.170 0.000 0.000 0.266 303 I C 0.375 176.491 176.117 -0.001 0.000 1.234 303 I CA 0.882 62.187 61.300 0.009 0.000 1.483 303 I CB 0.043 38.056 38.000 0.023 0.000 1.097 303 I HN 0.224 nan 8.210 nan 0.000 0.455 304 E N 1.775 121.968 120.200 -0.011 0.000 2.028 304 E HA 0.260 4.610 4.350 0.000 0.000 0.266 304 E C -1.783 174.805 176.600 -0.021 0.000 0.962 304 E CA -2.893 53.495 56.400 -0.019 0.000 0.784 304 E CB 0.746 30.427 29.700 -0.031 0.000 1.114 304 E HN 0.124 nan 8.360 nan 0.000 0.414 305 P HA -0.191 nan 4.420 nan 0.000 0.219 305 P C 0.619 177.904 177.300 -0.023 0.000 1.146 305 P CA 1.076 64.165 63.100 -0.017 0.000 0.808 305 P CB 0.404 32.096 31.700 -0.012 0.000 0.779 306 Q N -0.340 119.445 119.800 -0.026 0.000 2.364 306 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 306 Q C 1.999 177.977 176.000 -0.037 0.000 0.970 306 Q CA 0.892 56.677 55.803 -0.030 0.000 0.888 306 Q CB -0.240 28.480 28.738 -0.030 0.000 0.951 306 Q HN 0.226 nan 8.270 nan 0.000 0.469 307 E N 0.418 120.593 120.200 -0.041 0.000 2.285 307 E HA -0.054 4.296 4.350 0.000 0.000 0.194 307 E C 0.162 176.725 176.600 -0.061 0.000 0.997 307 E CA 0.162 56.531 56.400 -0.052 0.000 0.845 307 E CB 0.273 29.941 29.700 -0.055 0.000 0.782 307 E HN 0.091 nan 8.360 nan 0.000 0.491 308 I N 2.383 122.923 120.570 -0.051 0.000 2.618 308 I HA -0.043 4.128 4.170 0.000 0.000 0.284 308 I C 0.110 176.190 176.117 -0.061 0.000 1.146 308 I CA 0.650 61.916 61.300 -0.056 0.000 1.425 308 I CB 0.045 38.023 38.000 -0.036 0.000 1.383 308 I HN 0.159 nan 8.210 nan 0.000 0.562 309 D N 2.990 123.342 120.400 -0.081 0.000 2.981 309 D HA -0.170 4.471 4.640 0.000 0.000 0.223 309 D C 1.509 177.762 176.300 -0.077 0.000 1.151 309 D CA 1.236 55.189 54.000 -0.078 0.000 0.827 309 D CB -0.911 39.859 40.800 -0.049 0.000 1.101 309 D HN 0.751 nan 8.370 nan 0.000 0.426 310 S N -1.270 114.378 115.700 -0.087 0.000 2.383 310 S HA -0.094 4.376 4.470 0.000 0.000 0.227 310 S C 1.497 176.056 174.600 -0.069 0.000 1.026 310 S CA 1.438 59.597 58.200 -0.067 0.000 0.981 310 S CB 0.267 63.431 63.200 -0.059 0.000 0.818 310 S HN 0.390 nan 8.310 nan 0.000 0.472 311 N N -0.190 118.444 118.700 -0.110 0.000 3.419 311 N HA 0.330 5.070 4.740 0.000 0.000 0.224 311 N C -0.483 174.937 175.510 -0.152 0.000 1.114 311 N CA -0.183 52.800 53.050 -0.111 0.000 1.144 311 N CB 0.406 38.830 38.487 -0.105 0.000 1.459 311 N HN -0.019 nan 8.380 nan 0.000 0.632 312 R N 1.274 121.620 120.500 -0.256 0.000 2.486 312 R HA 0.483 4.824 4.340 0.000 0.000 0.286 312 R C -2.521 173.684 176.300 -0.159 0.000 0.999 312 R CA -2.348 53.625 56.100 -0.213 0.000 0.993 312 R CB -0.262 29.853 30.300 -0.309 0.000 1.084 312 R HN 0.161 nan 8.270 nan 0.000 0.487 313 P HA 0.073 nan 4.420 nan 0.000 0.265 313 P C -0.320 177.000 177.300 0.035 0.000 1.193 313 P CA 0.187 63.278 63.100 -0.015 0.000 0.765 313 P CB 0.452 32.159 31.700 0.013 0.000 0.823 314 I N 2.651 123.230 120.570 0.015 0.000 2.328 314 I HA 0.192 4.362 4.170 0.000 0.000 0.287 314 I C 1.354 177.513 176.117 0.071 0.000 1.012 314 I CA -0.604 60.734 61.300 0.064 0.000 1.195 314 I CB 0.493 38.494 38.000 0.001 0.000 1.350 314 I HN 0.403 nan 8.210 nan 0.000 0.464 315 A N 6.535 129.417 122.820 0.103 0.000 1.898 315 A HA 0.026 4.347 4.320 0.000 0.000 0.216 315 A C 0.938 178.547 177.584 0.042 0.000 1.181 315 A CA 1.161 53.232 52.037 0.057 0.000 0.620 315 A CB 0.106 19.132 19.000 0.043 0.000 0.819 315 A HN 0.465 nan 8.150 nan 0.000 0.442 316 V N 1.232 121.179 119.914 0.055 0.000 2.380 316 V HA 0.274 4.394 4.120 0.000 0.000 0.268 316 V C -2.939 173.178 176.094 0.039 0.000 1.008 316 V CA -1.688 60.635 62.300 0.039 0.000 0.823 316 V CB 1.079 32.922 31.823 0.034 0.000 1.053 316 V HN 0.145 nan 8.190 nan 0.000 0.446 317 P HA 0.220 nan 4.420 nan 0.000 0.271 317 P C -0.466 176.841 177.300 0.012 0.000 1.216 317 P CA 0.049 63.158 63.100 0.015 0.000 0.771 317 P CB 1.084 32.786 31.700 0.004 0.000 0.864 318 V N 4.783 124.702 119.914 0.008 0.000 2.289 318 V HA 0.143 4.263 4.120 0.000 0.000 0.272 318 V C 0.050 176.142 176.094 -0.003 0.000 1.026 318 V CA -0.645 61.656 62.300 0.001 0.000 0.807 318 V CB 1.394 33.215 31.823 -0.004 0.000 1.044 318 V HN 0.232 nan 8.190 nan 0.000 0.443 319 V N 4.122 124.035 119.914 -0.002 0.000 2.432 319 V HA 0.927 5.048 4.120 0.000 0.000 0.271 319 V C 0.850 176.944 176.094 -0.001 0.000 1.046 319 V CA 0.701 63.000 62.300 -0.002 0.000 0.945 319 V CB 0.736 32.558 31.823 -0.003 0.000 0.992 319 V HN 1.036 nan 8.190 nan 0.000 0.471 320 G N 4.190 112.990 108.800 0.001 0.000 2.341 320 G HA2 0.328 4.288 3.960 0.000 0.000 0.293 320 G HA3 0.328 4.288 3.960 0.000 0.000 0.293 320 G C -1.456 173.448 174.900 0.007 0.000 1.298 320 G CA -0.445 44.657 45.100 0.003 0.000 0.868 320 G HN 0.883 nan 8.290 nan 0.000 0.540 321 D N -0.960 119.447 120.400 0.011 0.000 2.304 321 D HA 0.459 5.099 4.640 0.000 0.000 0.247 321 D C 1.423 177.727 176.300 0.006 0.000 1.089 321 D CA -0.725 53.287 54.000 0.021 0.000 0.910 321 D CB 1.450 42.267 40.800 0.028 0.000 1.199 321 D HN 0.326 nan 8.370 nan 0.000 0.426 322 I N 1.811 122.389 120.570 0.012 0.000 2.226 322 I HA -0.266 3.904 4.170 0.000 0.000 0.245 322 I C 2.491 178.590 176.117 -0.030 0.000 1.100 322 I CA 1.482 62.776 61.300 -0.011 0.000 1.374 322 I CB -0.344 37.658 38.000 0.003 0.000 1.057 322 I HN 0.715 nan 8.210 nan 0.000 0.413 323 A N 0.030 122.835 122.820 -0.024 0.000 1.892 323 A HA -0.247 4.073 4.320 0.000 0.000 0.218 323 A C 2.478 180.044 177.584 -0.030 0.000 1.188 323 A CA 2.483 54.500 52.037 -0.033 0.000 0.631 323 A CB -0.876 18.104 19.000 -0.034 0.000 0.822 323 A HN 0.413 nan 8.150 nan 0.000 0.447 324 S N 0.007 115.695 115.700 -0.021 0.000 2.368 324 S HA -0.114 4.356 4.470 0.000 0.000 0.225 324 S C 2.288 176.873 174.600 -0.025 0.000 1.030 324 S CA 1.430 59.620 58.200 -0.017 0.000 0.999 324 S CB -0.344 62.851 63.200 -0.008 0.000 0.844 324 S HN 0.635 nan 8.310 nan 0.000 0.459 325 S N 1.497 117.177 115.700 -0.033 0.000 2.368 325 S HA 0.004 4.474 4.470 0.000 0.000 0.225 325 S C 1.891 176.443 174.600 -0.080 0.000 1.030 325 S CA 1.026 59.197 58.200 -0.048 0.000 0.999 325 S CB -0.284 62.885 63.200 -0.052 0.000 0.844 325 S HN 0.338 nan 8.310 nan 0.000 0.459 326 M N 1.310 120.852 119.600 -0.097 0.000 2.296 326 M HA -0.043 4.437 4.480 0.000 0.000 0.265 326 M C 2.083 178.345 176.300 -0.064 0.000 1.064 326 M CA 1.175 56.395 55.300 -0.133 0.000 1.109 326 M CB -1.374 31.150 32.600 -0.127 0.000 1.396 326 M HN 0.344 nan 8.290 nan 0.000 0.430 327 Q N -0.347 119.433 119.800 -0.034 0.000 2.061 327 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 327 Q C 2.187 178.191 176.000 0.006 0.000 0.984 327 Q CA 1.850 57.649 55.803 -0.007 0.000 0.846 327 Q CB -0.507 28.227 28.738 -0.007 0.000 0.902 327 Q HN 0.663 nan 8.270 nan 0.000 0.421 328 G N 0.057 108.856 108.800 -0.003 0.000 2.402 328 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 328 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 328 G C 1.339 176.258 174.900 0.031 0.000 1.162 328 G CA 0.647 45.755 45.100 0.012 0.000 0.777 328 G HN 0.134 nan 8.290 nan 0.000 0.539 329 M N 0.199 119.797 119.600 -0.004 0.000 2.108 329 M HA 0.040 4.520 4.480 0.000 0.000 0.261 329 M C 2.656 179.077 176.300 0.201 0.000 1.066 329 M CA 1.041 56.354 55.300 0.022 0.000 1.107 329 M CB -1.081 31.351 32.600 -0.280 0.000 1.356 329 M HN 0.192 nan 8.290 nan 0.000 0.406 330 L N -0.412 120.908 121.223 0.161 0.000 2.056 330 L HA -0.151 4.189 4.340 0.000 0.000 0.207 330 L C 2.728 179.680 176.870 0.137 0.000 1.078 330 L CA 1.108 56.078 54.840 0.216 0.000 0.749 330 L CB -0.747 41.398 42.059 0.143 0.000 0.901 330 L HN 0.267 nan 8.230 nan 0.000 0.433 331 A N -0.270 122.605 122.820 0.091 0.000 1.898 331 A HA -0.246 4.074 4.320 0.000 0.000 0.216 331 A C 2.171 179.803 177.584 0.079 0.000 1.181 331 A CA 1.849 53.927 52.037 0.068 0.000 0.620 331 A CB -0.414 18.614 19.000 0.046 0.000 0.819 331 A HN 0.389 nan 8.150 nan 0.000 0.442 332 E N -0.316 119.943 120.200 0.100 0.000 2.072 332 E HA -0.148 4.202 4.350 0.000 0.000 0.191 332 E C 1.780 178.461 176.600 0.135 0.000 0.985 332 E CA 1.185 57.650 56.400 0.108 0.000 0.801 332 E CB -0.360 29.408 29.700 0.113 0.000 0.750 332 E HN 0.405 nan 8.360 nan 0.000 0.452 333 L N 1.132 122.464 121.223 0.182 0.000 2.046 333 L HA -0.116 4.224 4.340 0.000 0.000 0.208 333 L C 2.249 179.164 176.870 0.074 0.000 1.077 333 L CA 2.041 56.973 54.840 0.154 0.000 0.747 333 L CB -0.552 41.585 42.059 0.129 0.000 0.896 333 L HN 0.081 nan 8.230 nan 0.000 0.432 334 K N -1.260 119.177 120.400 0.063 0.000 2.103 334 K HA -0.214 4.106 4.320 0.000 0.000 0.207 334 K C 1.968 178.590 176.600 0.037 0.000 1.048 334 K CA 1.566 57.874 56.287 0.034 0.000 0.930 334 K CB 0.004 32.525 32.500 0.034 0.000 0.716 334 K HN 0.405 nan 8.250 nan 0.000 0.444 335 Q N -0.021 119.809 119.800 0.051 0.000 2.389 335 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 335 Q C -0.039 175.993 176.000 0.053 0.000 0.944 335 Q CA 0.742 56.573 55.803 0.046 0.000 0.908 335 Q CB 0.457 29.222 28.738 0.045 0.000 1.002 335 Q HN 0.311 nan 8.270 nan 0.000 0.493 336 N N 1.149 119.894 118.700 0.074 0.000 2.711 336 N HA 0.056 4.796 4.740 0.000 0.000 0.263 336 N C -0.836 174.757 175.510 0.137 0.000 1.667 336 N CA 0.034 53.139 53.050 0.093 0.000 0.785 336 N CB 1.375 39.920 38.487 0.097 0.000 1.231 336 N HN 0.073 nan 8.380 nan 0.000 0.503 337 T N -0.491 114.117 114.554 0.090 0.000 2.926 337 T HA 0.467 4.818 4.350 0.000 0.000 0.307 337 T C 0.153 174.950 174.700 0.161 0.000 1.059 337 T CA -0.099 62.035 62.100 0.056 0.000 1.122 337 T CB 0.262 69.125 68.868 -0.010 0.000 0.972 337 T HN 0.292 nan 8.240 nan 0.000 0.545 338 F N -1.501 118.425 119.950 -0.039 0.000 2.685 338 F HA 0.773 5.301 4.527 0.000 0.000 0.315 338 F C -0.993 174.783 175.800 -0.039 0.000 1.126 338 F CA -1.180 56.802 58.000 -0.030 0.000 0.950 338 F CB 1.362 40.349 39.000 -0.021 0.000 1.360 338 F HN 0.556 nan 8.300 nan 0.000 0.469 339 T N 0.927 115.519 114.554 0.062 0.000 2.841 339 T HA 0.377 4.728 4.350 0.000 0.000 0.285 339 T C -0.637 174.185 174.700 0.204 0.000 0.991 339 T CA -0.555 61.528 62.100 -0.029 0.000 0.966 339 T CB 1.427 70.296 68.868 0.002 0.000 0.962 339 T HN 0.793 nan 8.240 nan 0.000 0.438 340 T N 5.995 120.650 114.554 0.169 0.000 2.934 340 T HA 0.122 4.473 4.350 0.000 0.000 0.306 340 T C -2.212 172.621 174.700 0.220 0.000 1.042 340 T CA -0.478 61.792 62.100 0.284 0.000 1.145 340 T CB 0.057 69.094 68.868 0.281 0.000 0.982 340 T HN 0.290 nan 8.240 nan 0.000 0.544 341 P HA -0.013 nan 4.420 nan 0.000 0.258 341 P C 0.874 178.297 177.300 0.204 0.000 1.172 341 P CA -0.177 63.035 63.100 0.186 0.000 0.762 341 P CB 0.301 32.104 31.700 0.172 0.000 0.764 342 L N 6.786 128.090 121.223 0.135 0.000 2.051 342 L HA -0.218 4.123 4.340 0.000 0.000 0.214 342 L C 1.976 178.918 176.870 0.120 0.000 1.076 342 L CA 2.073 56.976 54.840 0.104 0.000 0.758 342 L CB -1.125 40.975 42.059 0.067 0.000 0.890 342 L HN 0.307 nan 8.230 nan 0.000 0.433 343 V N -3.161 116.838 119.914 0.142 0.000 2.594 343 V HA -0.281 3.839 4.120 0.000 0.000 0.253 343 V C 2.225 178.457 176.094 0.231 0.000 1.069 343 V CA 1.830 64.219 62.300 0.149 0.000 1.082 343 V CB -1.622 30.282 31.823 0.135 0.000 0.680 343 V HN 0.737 nan 8.190 nan 0.000 0.469 344 W N 1.605 122.945 121.300 0.066 0.000 2.407 344 W HA -0.103 4.558 4.660 0.000 0.000 0.305 344 W C 2.664 179.236 176.519 0.089 0.000 1.196 344 W CA 1.449 58.846 57.345 0.087 0.000 1.311 344 W CB -0.037 29.467 29.460 0.074 0.000 1.135 344 W HN 0.165 nan 8.180 nan 0.000 0.514 345 R N 0.365 120.847 120.500 -0.030 0.000 2.091 345 R HA -0.186 4.154 4.340 0.000 0.000 0.238 345 R C 1.760 177.977 176.300 -0.138 0.000 1.136 345 R CA 2.029 58.029 56.100 -0.166 0.000 0.959 345 R CB -0.553 29.729 30.300 -0.030 0.000 0.856 345 R HN 0.114 nan 8.270 nan 0.000 0.437 346 D N 0.623 120.996 120.400 -0.045 0.000 2.097 346 D HA -0.149 4.491 4.640 0.000 0.000 0.195 346 D C 1.767 178.025 176.300 -0.069 0.000 0.989 346 D CA 0.930 54.905 54.000 -0.042 0.000 0.827 346 D CB -0.194 40.606 40.800 -0.000 0.000 0.966 346 D HN 0.071 nan 8.370 nan 0.000 0.456 347 I N 0.809 121.357 120.570 -0.035 0.000 2.315 347 I HA -0.168 4.002 4.170 0.000 0.000 0.248 347 I C 2.162 178.177 176.117 -0.170 0.000 1.117 347 I CA 0.864 62.140 61.300 -0.040 0.000 1.404 347 I CB -0.270 37.806 38.000 0.126 0.000 1.071 347 I HN -0.047 nan 8.210 nan 0.000 0.419 348 L N 0.103 121.157 121.223 -0.282 0.000 2.012 348 L HA -0.283 4.057 4.340 0.000 0.000 0.210 348 L C 2.160 178.902 176.870 -0.214 0.000 1.073 348 L CA 2.181 56.819 54.840 -0.337 0.000 0.748 348 L CB -0.859 40.892 42.059 -0.514 0.000 0.891 348 L HN 0.347 nan 8.230 nan 0.000 0.431 349 N N -0.231 118.363 118.700 -0.178 0.000 2.223 349 N HA -0.147 4.593 4.740 0.000 0.000 0.185 349 N C 1.912 177.343 175.510 -0.131 0.000 1.016 349 N CA 0.824 53.795 53.050 -0.132 0.000 0.863 349 N CB -0.027 38.397 38.487 -0.105 0.000 0.983 349 N HN 0.273 nan 8.380 nan 0.000 0.429 350 I N 0.371 120.850 120.570 -0.151 0.000 2.179 350 I HA -0.286 3.884 4.170 0.000 0.000 0.242 350 I C 1.807 177.759 176.117 -0.275 0.000 1.088 350 I CA 1.414 62.593 61.300 -0.203 0.000 1.357 350 I CB -0.260 37.602 38.000 -0.228 0.000 1.051 350 I HN 0.222 nan 8.210 nan 0.000 0.409 351 H N 0.616 119.496 119.070 -0.316 0.000 2.357 351 H HA -0.118 4.438 4.556 0.000 0.000 0.301 351 H C 2.223 177.437 175.328 -0.190 0.000 1.082 351 H CA 1.377 57.242 56.048 -0.305 0.000 1.342 351 H CB -0.035 29.433 29.762 -0.490 0.000 1.389 351 H HN 0.158 nan 8.280 nan 0.000 0.511 352 K N 0.231 120.591 120.400 -0.066 0.000 2.063 352 K HA -0.239 4.081 4.320 0.000 0.000 0.208 352 K C 2.269 178.829 176.600 -0.067 0.000 1.048 352 K CA 1.616 57.863 56.287 -0.067 0.000 0.928 352 K CB -0.046 32.402 32.500 -0.087 0.000 0.713 352 K HN 0.338 nan 8.250 nan 0.000 0.442 353 Q N 0.967 120.714 119.800 -0.088 0.000 2.050 353 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 353 Q C 2.069 178.022 176.000 -0.078 0.000 0.980 353 Q CA 1.561 57.315 55.803 -0.082 0.000 0.840 353 Q CB 0.122 28.805 28.738 -0.092 0.000 0.898 353 Q HN 0.358 nan 8.270 nan 0.000 0.424 354 Q N -0.056 119.681 119.800 -0.105 0.000 2.061 354 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 354 Q C 1.878 177.846 176.000 -0.054 0.000 0.984 354 Q CA 1.503 57.249 55.803 -0.095 0.000 0.846 354 Q CB -0.101 28.550 28.738 -0.144 0.000 0.902 354 Q HN 0.422 nan 8.270 nan 0.000 0.421 355 N N 0.492 119.168 118.700 -0.040 0.000 2.188 355 N HA -0.093 4.648 4.740 0.000 0.000 0.184 355 N C 1.658 177.170 175.510 0.003 0.000 1.018 355 N CA 1.247 54.291 53.050 -0.010 0.000 0.858 355 N CB -0.342 38.147 38.487 0.003 0.000 0.989 355 N HN 0.245 nan 8.380 nan 0.000 0.426 356 A N 1.379 124.197 122.820 -0.004 0.000 1.902 356 A HA -0.189 4.131 4.320 0.000 0.000 0.217 356 A C 2.170 179.778 177.584 0.039 0.000 1.181 356 A CA 1.331 53.378 52.037 0.016 0.000 0.623 356 A CB -0.572 18.425 19.000 -0.005 0.000 0.818 356 A HN 0.345 nan 8.150 nan 0.000 0.443 357 Q N -0.381 119.425 119.800 0.010 0.000 2.084 357 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 357 Q C 2.078 178.104 176.000 0.045 0.000 0.978 357 Q CA 1.624 57.442 55.803 0.025 0.000 0.844 357 Q CB -0.199 28.530 28.738 -0.014 0.000 0.898 357 Q HN 0.640 nan 8.270 nan 0.000 0.426 358 K N 0.161 120.567 120.400 0.009 0.000 2.057 358 K HA -0.162 4.159 4.320 0.000 0.000 0.207 358 K C 2.063 178.648 176.600 -0.025 0.000 1.049 358 K CA 1.359 57.637 56.287 -0.016 0.000 0.931 358 K CB -0.151 32.332 32.500 -0.028 0.000 0.714 358 K HN 0.123 nan 8.250 nan 0.000 0.440 359 M N 0.556 120.168 119.600 0.020 0.000 2.067 359 M HA -0.192 4.288 4.480 0.000 0.000 0.260 359 M C 2.027 178.364 176.300 0.062 0.000 1.069 359 M CA 1.905 57.236 55.300 0.051 0.000 1.117 359 M CB -0.581 32.084 32.600 0.108 0.000 1.334 359 M HN 0.214 nan 8.290 nan 0.000 0.407 360 H N -0.269 118.808 119.070 0.012 0.000 2.353 360 H HA -0.191 4.365 4.556 0.000 0.000 0.298 360 H C 1.975 177.303 175.328 0.001 0.000 1.103 360 H CA 2.571 58.630 56.048 0.017 0.000 1.293 360 H CB -0.267 29.499 29.762 0.007 0.000 1.372 360 H HN 0.676 nan 8.280 nan 0.000 0.501 361 E N 0.243 120.434 120.200 -0.014 0.000 2.070 361 E HA -0.237 4.114 4.350 0.000 0.000 0.197 361 E C 2.027 178.543 176.600 -0.140 0.000 1.004 361 E CA 1.622 57.979 56.400 -0.071 0.000 0.805 361 E CB 0.023 29.705 29.700 -0.030 0.000 0.744 361 E HN 0.533 nan 8.360 nan 0.000 0.451 362 K N 0.042 120.338 120.400 -0.173 0.000 2.057 362 K HA -0.093 4.228 4.320 0.000 0.000 0.206 362 K C 2.282 178.846 176.600 -0.060 0.000 1.050 362 K CA 1.131 57.276 56.287 -0.236 0.000 0.935 362 K CB -0.094 32.005 32.500 -0.668 0.000 0.715 362 K HN 0.202 nan 8.250 nan 0.000 0.439 363 L N 0.918 122.134 121.223 -0.013 0.000 2.083 363 L HA -0.159 4.181 4.340 0.000 0.000 0.209 363 L C 2.363 179.202 176.870 -0.052 0.000 1.083 363 L CA 1.410 56.278 54.840 0.047 0.000 0.752 363 L CB -0.480 41.600 42.059 0.035 0.000 0.899 363 L HN 0.252 nan 8.230 nan 0.000 0.433 364 S N -2.994 112.590 115.700 -0.194 0.000 2.548 364 S HA 0.032 4.502 4.470 0.000 0.000 0.215 364 S C 0.894 175.436 174.600 -0.096 0.000 0.976 364 S CA -0.292 57.791 58.200 -0.194 0.000 0.908 364 S CB -0.194 62.768 63.200 -0.396 0.000 0.781 364 S HN 0.180 nan 8.310 nan 0.000 0.519 365 T N 3.698 118.209 114.554 -0.072 0.000 2.739 365 T HA 0.276 4.626 4.350 0.000 0.000 0.298 365 T C -0.604 174.089 174.700 -0.012 0.000 0.929 365 T CA -0.314 61.763 62.100 -0.038 0.000 1.014 365 T CB 0.657 69.500 68.868 -0.041 0.000 0.914 365 T HN 0.251 nan 8.240 nan 0.000 0.509 366 D N 3.062 123.456 120.400 -0.009 0.000 2.382 366 D HA 0.298 4.938 4.640 0.000 0.000 0.245 366 D C 0.390 176.691 176.300 0.002 0.000 1.120 366 D CA 0.179 54.178 54.000 -0.001 0.000 0.890 366 D CB 0.789 41.586 40.800 -0.004 0.000 1.201 366 D HN 0.577 nan 8.370 nan 0.000 0.433 367 T N 0.557 115.114 114.554 0.005 0.000 2.883 367 T HA 0.582 4.932 4.350 0.000 0.000 0.296 367 T C -0.901 173.799 174.700 -0.001 0.000 1.117 367 T CA -1.052 61.052 62.100 0.006 0.000 1.006 367 T CB 1.812 70.690 68.868 0.018 0.000 1.191 367 T HN 0.223 nan 8.240 nan 0.000 0.508 368 Q N 1.513 121.314 119.800 0.001 0.000 2.275 368 Q HA 0.457 4.797 4.340 0.000 0.000 0.266 368 Q C -2.576 173.429 176.000 0.008 0.000 1.002 368 Q CA -1.322 54.480 55.803 -0.001 0.000 0.761 368 Q CB 1.906 30.643 28.738 -0.002 0.000 1.255 368 Q HN 0.665 nan 8.270 nan 0.000 0.446 369 P HA 0.227 nan 4.420 nan 0.000 0.273 369 P C -0.034 177.247 177.300 -0.031 0.000 1.250 369 P CA -0.588 62.504 63.100 -0.013 0.000 0.793 369 P CB 0.691 32.385 31.700 -0.011 0.000 1.011 370 L N 1.341 122.524 121.223 -0.067 0.000 2.506 370 L HA 0.027 4.367 4.340 0.000 0.000 0.281 370 L C 1.146 177.954 176.870 -0.103 0.000 1.228 370 L CA 0.125 54.912 54.840 -0.089 0.000 0.850 370 L CB -0.271 41.694 42.059 -0.156 0.000 1.110 370 L HN 0.607 nan 8.230 nan 0.000 0.496 371 N N 0.157 118.831 118.700 -0.044 0.000 2.741 371 N HA 0.156 4.897 4.740 0.000 0.000 0.310 371 N C 0.338 175.832 175.510 -0.028 0.000 1.295 371 N CA -0.520 52.522 53.050 -0.013 0.000 0.893 371 N CB 0.154 38.740 38.487 0.164 0.000 1.247 371 N HN 0.338 nan 8.380 nan 0.000 0.596 372 Y N -1.241 119.156 120.300 0.161 0.000 2.293 372 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 372 Y C 1.527 177.420 175.900 -0.012 0.000 1.137 372 Y CA 1.201 59.362 58.100 0.103 0.000 1.202 372 Y CB -0.388 38.012 38.460 -0.101 0.000 0.990 372 Y HN 0.395 nan 8.280 nan 0.000 0.537 373 F N 0.541 120.631 119.950 0.233 0.000 2.074 373 F HA -0.178 4.349 4.527 0.000 0.000 0.293 373 F C 2.171 178.028 175.800 0.095 0.000 1.116 373 F CA 1.422 59.507 58.000 0.142 0.000 1.212 373 F CB -0.825 38.231 39.000 0.093 0.000 0.998 373 F HN 0.141 nan 8.300 nan 0.000 0.471 374 N N 0.909 119.753 118.700 0.240 0.000 2.244 374 N HA -0.114 4.626 4.740 0.000 0.000 0.183 374 N C 1.579 177.138 175.510 0.081 0.000 1.016 374 N CA 1.293 54.414 53.050 0.119 0.000 0.866 374 N CB -1.070 37.457 38.487 0.066 0.000 0.980 374 N HN 0.221 nan 8.380 nan 0.000 0.430 375 A N 1.070 123.930 122.820 0.065 0.000 1.877 375 A HA 0.042 4.362 4.320 0.000 0.000 0.216 375 A C 2.276 179.966 177.584 0.177 0.000 1.186 375 A CA 1.062 53.113 52.037 0.024 0.000 0.620 375 A CB -0.916 17.965 19.000 -0.198 0.000 0.822 375 A HN 0.297 nan 8.150 nan 0.000 0.443 376 L N -0.717 120.660 121.223 0.257 0.000 2.291 376 L HA -0.094 4.246 4.340 0.000 0.000 0.214 376 L C 2.804 179.752 176.870 0.130 0.000 1.120 376 L CA 1.085 56.049 54.840 0.207 0.000 0.799 376 L CB -0.269 41.857 42.059 0.111 0.000 0.925 376 L HN 0.467 nan 8.230 nan 0.000 0.446 377 S N -0.156 115.616 115.700 0.121 0.000 2.368 377 S HA -0.187 4.283 4.470 0.000 0.000 0.225 377 S C 2.189 176.836 174.600 0.079 0.000 1.030 377 S CA 1.284 59.541 58.200 0.096 0.000 0.999 377 S CB -0.044 63.205 63.200 0.082 0.000 0.844 377 S HN 0.462 nan 8.310 nan 0.000 0.459 378 A N 0.831 123.693 122.820 0.071 0.000 1.877 378 A HA -0.040 4.280 4.320 0.000 0.000 0.216 378 A C 2.316 179.938 177.584 0.063 0.000 1.186 378 A CA 1.864 53.933 52.037 0.052 0.000 0.620 378 A CB -1.110 17.908 19.000 0.030 0.000 0.822 378 A HN 0.440 nan 8.150 nan 0.000 0.443 379 V N 0.063 120.032 119.914 0.091 0.000 2.287 379 V HA -0.287 3.833 4.120 0.000 0.000 0.248 379 V C 2.664 178.809 176.094 0.086 0.000 1.053 379 V CA 2.395 64.753 62.300 0.097 0.000 1.027 379 V CB -0.831 31.075 31.823 0.139 0.000 0.646 379 V HN 0.668 nan 8.190 nan 0.000 0.447 380 R N -0.068 120.486 120.500 0.090 0.000 2.081 380 R HA -0.190 4.150 4.340 0.000 0.000 0.235 380 R C 2.097 178.454 176.300 0.094 0.000 1.131 380 R CA 1.947 58.106 56.100 0.099 0.000 0.960 380 R CB -0.414 29.945 30.300 0.097 0.000 0.856 380 R HN 0.526 nan 8.270 nan 0.000 0.436 381 D N -0.064 120.381 120.400 0.074 0.000 2.133 381 D HA -0.176 4.464 4.640 0.000 0.000 0.192 381 D C 1.899 178.225 176.300 0.044 0.000 1.001 381 D CA 1.600 55.633 54.000 0.056 0.000 0.844 381 D CB -0.217 40.609 40.800 0.044 0.000 0.944 381 D HN 0.135 nan 8.370 nan 0.000 0.447 382 V N 0.966 120.906 119.914 0.042 0.000 2.379 382 V HA -0.163 3.957 4.120 0.000 0.000 0.245 382 V C 2.643 178.759 176.094 0.036 0.000 1.044 382 V CA 0.954 63.270 62.300 0.028 0.000 1.036 382 V CB -0.391 31.443 31.823 0.019 0.000 0.664 382 V HN 0.194 nan 8.190 nan 0.000 0.453 383 L N -0.562 120.702 121.223 0.069 0.000 2.141 383 L HA -0.130 4.210 4.340 0.000 0.000 0.209 383 L C 2.732 179.655 176.870 0.089 0.000 1.094 383 L CA 1.357 56.256 54.840 0.098 0.000 0.763 383 L CB -0.655 41.489 42.059 0.142 0.000 0.908 383 L HN 0.242 nan 8.230 nan 0.000 0.437 384 R N -0.012 120.538 120.500 0.082 0.000 2.139 384 R HA -0.163 4.177 4.340 0.000 0.000 0.243 384 R C 1.775 177.996 176.300 -0.131 0.000 1.145 384 R CA 1.089 57.166 56.100 -0.038 0.000 0.976 384 R CB -0.047 30.271 30.300 0.030 0.000 0.866 384 R HN 0.325 nan 8.270 nan 0.000 0.449 385 E N -0.424 119.741 120.200 -0.058 0.000 2.472 385 E HA 0.076 4.426 4.350 0.000 0.000 0.196 385 E C -0.204 176.365 176.600 -0.052 0.000 1.033 385 E CA 0.286 56.651 56.400 -0.059 0.000 0.886 385 E CB 0.446 30.129 29.700 -0.028 0.000 0.944 385 E HN 0.292 nan 8.360 nan 0.000 0.492 386 N N 1.421 120.098 118.700 -0.039 0.000 2.765 386 N HA 0.126 4.867 4.740 0.000 0.000 0.277 386 N C 0.244 175.750 175.510 -0.007 0.000 1.750 386 N CA 0.028 53.069 53.050 -0.016 0.000 0.827 386 N CB 1.049 39.542 38.487 0.010 0.000 1.200 386 N HN 0.063 nan 8.380 nan 0.000 0.494 387 Q N -0.278 119.487 119.800 -0.058 0.000 2.451 387 Q HA -0.023 4.317 4.340 0.000 0.000 0.206 387 Q C -0.203 175.803 176.000 0.009 0.000 0.947 387 Q CA 0.698 56.473 55.803 -0.047 0.000 0.937 387 Q CB 0.229 28.827 28.738 -0.234 0.000 1.025 387 Q HN 0.247 nan 8.270 nan 0.000 0.511 388 D N 0.873 121.275 120.400 0.004 0.000 3.179 388 D HA 0.177 4.817 4.640 0.000 0.000 0.267 388 D C -0.874 175.453 176.300 0.045 0.000 1.348 388 D CA -0.336 53.670 54.000 0.011 0.000 0.897 388 D CB -0.065 40.746 40.800 0.019 0.000 1.062 388 D HN 0.125 nan 8.370 nan 0.000 0.494 389 I N -2.834 117.756 120.570 0.034 0.000 2.957 389 I HA 0.573 4.743 4.170 0.000 0.000 0.310 389 I C -1.076 175.053 176.117 0.020 0.000 1.063 389 I CA -1.148 60.212 61.300 0.100 0.000 1.033 389 I CB 1.116 39.177 38.000 0.101 0.000 1.230 389 I HN -0.247 nan 8.210 nan 0.000 0.447 390 Y N 2.533 122.866 120.300 0.055 0.000 2.361 390 Y HA 0.707 5.257 4.550 0.000 0.000 0.332 390 Y C -0.561 175.373 175.900 0.057 0.000 1.101 390 Y CA -0.618 57.514 58.100 0.053 0.000 1.137 390 Y CB 1.845 40.333 38.460 0.046 0.000 1.207 390 Y HN 0.552 nan 8.280 nan 0.000 0.463 391 L N 3.725 125.042 121.223 0.156 0.000 2.319 391 L HA 0.670 5.010 4.340 0.000 0.000 0.281 391 L C -1.330 175.611 176.870 0.117 0.000 1.005 391 L CA -0.510 54.396 54.840 0.109 0.000 0.828 391 L CB 0.978 43.068 42.059 0.051 0.000 1.227 391 L HN 0.413 nan 8.230 nan 0.000 0.415 392 V N 4.700 124.687 119.914 0.120 0.000 2.532 392 V HA 0.634 4.754 4.120 0.000 0.000 0.295 392 V C -0.428 175.708 176.094 0.069 0.000 1.041 392 V CA -0.623 61.751 62.300 0.124 0.000 0.926 392 V CB 1.780 33.697 31.823 0.157 0.000 0.992 392 V HN 0.847 nan 8.190 nan 0.000 0.457 393 N N 2.925 121.654 118.700 0.048 0.000 2.406 393 N HA 0.503 5.243 4.740 0.000 0.000 0.283 393 N C -1.405 174.088 175.510 -0.029 0.000 1.074 393 N CA -0.588 52.456 53.050 -0.010 0.000 0.916 393 N CB 2.154 40.621 38.487 -0.032 0.000 1.639 393 N HN 0.944 nan 8.380 nan 0.000 0.485 394 E N 1.765 121.932 120.200 -0.055 0.000 2.390 394 E HA 0.739 5.090 4.350 0.000 0.000 0.280 394 E C -0.408 176.146 176.600 -0.076 0.000 0.992 394 E CA -1.096 55.258 56.400 -0.076 0.000 0.790 394 E CB 1.493 31.130 29.700 -0.107 0.000 1.248 394 E HN 0.723 nan 8.360 nan 0.000 0.447 395 G N -0.029 108.718 108.800 -0.089 0.000 2.340 395 G HA2 0.398 4.359 3.960 0.000 0.000 0.282 395 G HA3 0.398 4.359 3.960 0.000 0.000 0.282 395 G C -0.324 174.528 174.900 -0.080 0.000 1.312 395 G CA 0.014 45.067 45.100 -0.079 0.000 0.942 395 G HN 0.932 nan 8.290 nan 0.000 0.495 396 A N -0.624 122.156 122.820 -0.068 0.000 2.283 396 A HA 0.459 4.779 4.320 0.000 0.000 0.225 396 A C 1.824 179.360 177.584 -0.081 0.000 2.109 396 A CA 1.378 53.411 52.037 -0.008 0.000 0.889 396 A CB -0.712 18.366 19.000 0.129 0.000 1.437 396 A HN 0.755 nan 8.150 nan 0.000 0.595 397 N N 0.276 118.887 118.700 -0.148 0.000 2.149 397 N HA -0.118 4.622 4.740 0.000 0.000 0.188 397 N C 1.533 176.729 175.510 -0.524 0.000 1.019 397 N CA 2.121 54.883 53.050 -0.480 0.000 0.857 397 N CB -0.401 37.522 38.487 -0.940 0.000 0.997 397 N HN 0.498 nan 8.380 nan 0.000 0.426 398 T N 0.706 115.099 114.554 -0.269 0.000 2.788 398 T HA -0.096 4.254 4.350 0.000 0.000 0.268 398 T C 1.787 176.334 174.700 -0.254 0.000 1.044 398 T CA 0.705 62.674 62.100 -0.218 0.000 1.139 398 T CB -0.254 68.535 68.868 -0.131 0.000 0.867 398 T HN 0.135 nan 8.240 nan 0.000 0.454 399 L N 1.259 122.375 121.223 -0.178 0.000 2.007 399 L HA 0.018 4.358 4.340 0.000 0.000 0.205 399 L C 1.957 178.745 176.870 -0.137 0.000 1.073 399 L CA 1.830 56.589 54.840 -0.135 0.000 0.744 399 L CB -0.575 41.434 42.059 -0.084 0.000 0.898 399 L HN 0.012 nan 8.230 nan 0.000 0.435 400 D N -0.261 120.055 120.400 -0.139 0.000 2.097 400 D HA -0.177 4.463 4.640 0.000 0.000 0.195 400 D C 1.894 178.101 176.300 -0.155 0.000 0.989 400 D CA 1.795 55.722 54.000 -0.120 0.000 0.827 400 D CB -0.350 40.391 40.800 -0.098 0.000 0.966 400 D HN 0.497 nan 8.370 nan 0.000 0.456 401 N N 0.785 119.341 118.700 -0.240 0.000 2.120 401 N HA -0.097 4.644 4.740 0.000 0.000 0.188 401 N C 1.831 177.217 175.510 -0.207 0.000 1.024 401 N CA 1.283 54.162 53.050 -0.285 0.000 0.852 401 N CB -0.064 38.157 38.487 -0.444 0.000 1.003 401 N HN 0.083 nan 8.380 nan 0.000 0.424 402 A N 1.289 123.988 122.820 -0.202 0.000 1.933 402 A HA -0.138 4.182 4.320 0.000 0.000 0.218 402 A C 2.102 179.623 177.584 -0.105 0.000 1.175 402 A CA 1.158 53.101 52.037 -0.157 0.000 0.628 402 A CB -0.525 18.359 19.000 -0.194 0.000 0.814 402 A HN 0.211 nan 8.150 nan 0.000 0.444 403 R N -0.170 120.270 120.500 -0.101 0.000 2.083 403 R HA -0.182 4.158 4.340 0.000 0.000 0.237 403 R C 1.699 177.962 176.300 -0.062 0.000 1.137 403 R CA 1.916 57.972 56.100 -0.073 0.000 0.951 403 R CB -0.300 29.959 30.300 -0.067 0.000 0.851 403 R HN 0.536 nan 8.270 nan 0.000 0.434 404 N N 0.239 118.901 118.700 -0.063 0.000 2.142 404 N HA -0.104 4.636 4.740 0.000 0.000 0.186 404 N C 1.800 177.299 175.510 -0.019 0.000 1.023 404 N CA 1.398 54.428 53.050 -0.034 0.000 0.852 404 N CB -0.035 38.443 38.487 -0.015 0.000 0.998 404 N HN 0.336 nan 8.380 nan 0.000 0.424 405 I N 0.357 120.910 120.570 -0.029 0.000 2.731 405 I HA 0.027 4.197 4.170 0.000 0.000 0.260 405 I C 0.117 176.233 176.117 -0.001 0.000 1.138 405 I CA 0.217 61.520 61.300 0.005 0.000 1.461 405 I CB 0.263 38.268 38.000 0.008 0.000 1.128 405 I HN -0.099 nan 8.210 nan 0.000 0.438 406 I N 2.840 123.394 120.570 -0.027 0.000 2.347 406 I HA 0.076 4.246 4.170 0.000 0.000 0.294 406 I C -0.283 175.779 176.117 -0.092 0.000 1.090 406 I CA -0.050 61.231 61.300 -0.031 0.000 1.314 406 I CB -0.569 37.416 38.000 -0.024 0.000 1.423 406 I HN 0.059 nan 8.210 nan 0.000 0.503 407 D N 7.228 127.543 120.400 -0.142 0.000 2.389 407 D HA 0.226 4.866 4.640 0.000 0.000 0.247 407 D C 0.294 176.225 176.300 -0.614 0.000 1.128 407 D CA -0.028 53.776 54.000 -0.326 0.000 0.884 407 D CB 1.285 41.878 40.800 -0.345 0.000 1.194 407 D HN 0.212 nan 8.370 nan 0.000 0.441 408 M N 1.974 121.268 119.600 -0.510 0.000 2.363 408 M HA 0.186 4.666 4.480 0.000 0.000 0.343 408 M C 0.088 176.041 176.300 -0.579 0.000 1.165 408 M CA -0.531 54.484 55.300 -0.475 0.000 1.046 408 M CB 0.831 33.322 32.600 -0.182 0.000 1.648 408 M HN 0.404 nan 8.290 nan 0.000 0.452 409 Y N -0.463 119.837 120.300 -0.000 0.000 2.467 409 Y HA 0.345 4.896 4.550 0.000 0.000 0.259 409 Y C 0.365 176.259 175.900 -0.009 0.000 1.084 409 Y CA -0.176 57.927 58.100 0.006 0.000 1.275 409 Y CB 0.613 39.073 38.460 -0.000 0.000 1.208 409 Y HN 0.464 nan 8.280 nan 0.000 0.511 410 K N 0.425 120.874 120.400 0.081 0.000 2.395 410 K HA 0.440 4.760 4.320 0.000 0.000 0.247 410 K C -2.988 173.591 176.600 -0.035 0.000 0.973 410 K CA -2.158 54.136 56.287 0.012 0.000 0.828 410 K CB 1.935 34.424 32.500 -0.018 0.000 1.272 410 K HN -0.291 nan 8.250 nan 0.000 0.439 411 P HA 0.207 nan 4.420 nan 0.000 0.276 411 P C -1.110 176.150 177.300 -0.066 0.000 1.244 411 P CA -0.422 62.651 63.100 -0.044 0.000 0.801 411 P CB 0.496 32.163 31.700 -0.054 0.000 1.006 412 R N 0.110 120.600 120.500 -0.016 0.000 3.416 412 R HA -0.185 4.155 4.340 0.000 0.000 0.263 412 R C 0.381 176.685 176.300 0.006 0.000 1.053 412 R CA 0.234 56.340 56.100 0.011 0.000 0.705 412 R CB -1.208 28.985 30.300 -0.180 0.000 1.124 412 R HN 0.425 nan 8.270 nan 0.000 0.444 413 R N 0.031 120.499 120.500 -0.054 0.000 2.476 413 R HA 0.163 4.504 4.340 0.000 0.000 0.276 413 R C 0.525 176.818 176.300 -0.012 0.000 0.941 413 R CA -0.031 55.936 56.100 -0.222 0.000 1.088 413 R CB 0.534 30.632 30.300 -0.336 0.000 1.216 413 R HN 0.219 nan 8.270 nan 0.000 0.533 414 R N 0.890 121.431 120.500 0.067 0.000 2.437 414 R HA 0.502 4.842 4.340 0.000 0.000 0.310 414 R C -1.229 175.107 176.300 0.060 0.000 0.955 414 R CA -0.392 55.744 56.100 0.061 0.000 0.851 414 R CB 0.806 31.121 30.300 0.025 0.000 1.161 414 R HN -0.099 nan 8.270 nan 0.000 0.446 415 L N 4.850 126.103 121.223 0.051 0.000 2.406 415 L HA 0.486 4.826 4.340 0.000 0.000 0.272 415 L C -0.807 176.141 176.870 0.132 0.000 0.980 415 L CA -0.725 54.110 54.840 -0.008 0.000 0.831 415 L CB 1.822 43.818 42.059 -0.105 0.000 1.253 415 L HN 0.789 nan 8.230 nan 0.000 0.406 416 D N 0.040 120.523 120.400 0.139 0.000 2.867 416 D HA 0.218 4.858 4.640 0.000 0.000 0.308 416 D C 0.673 177.042 176.300 0.115 0.000 1.202 416 D CA -0.581 53.486 54.000 0.112 0.000 1.035 416 D CB 0.798 41.616 40.800 0.029 0.000 1.427 416 D HN 0.326 nan 8.370 nan 0.000 0.570 417 C N -0.072 119.234 119.300 0.011 0.000 2.410 417 C HA 0.396 4.856 4.460 0.000 0.000 0.281 417 C C 1.736 176.749 174.990 0.037 0.000 1.318 417 C CA 0.969 59.968 59.018 -0.032 0.000 1.776 417 C CB -1.905 25.813 27.740 -0.037 0.000 1.942 417 C HN 0.939 nan 8.230 nan 0.000 0.508 418 G N 0.233 109.070 108.800 0.062 0.000 2.601 418 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 418 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 418 G C 0.603 175.566 174.900 0.106 0.000 1.294 418 G CA 0.361 45.488 45.100 0.044 0.000 0.912 418 G HN 0.267 nan 8.290 nan 0.000 0.574 419 T N -0.617 113.966 114.554 0.048 0.000 2.788 419 T HA -0.096 4.254 4.350 0.000 0.000 0.268 419 T C 1.559 176.528 174.700 0.447 0.000 1.044 419 T CA 2.291 64.492 62.100 0.168 0.000 1.139 419 T CB -0.102 68.740 68.868 -0.042 0.000 0.867 419 T HN 0.432 nan 8.240 nan 0.000 0.454 420 W N 1.097 122.450 121.300 0.089 0.000 3.290 420 W HA 0.464 5.124 4.660 0.001 0.000 0.287 420 W C 1.479 177.980 176.519 -0.029 0.000 1.288 420 W CA -0.738 56.616 57.345 0.014 0.000 1.725 420 W CB -0.799 28.635 29.460 -0.044 0.000 1.103 420 W HN 0.393 nan 8.180 nan 0.000 0.670 421 G N 1.575 110.519 108.800 0.240 0.000 2.323 421 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 421 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 421 G C -0.040 174.824 174.900 -0.061 0.000 1.040 421 G CA 0.221 45.378 45.100 0.095 0.000 0.942 421 G HN -0.010 nan 8.290 nan 0.000 0.506 422 V N 2.060 121.928 119.914 -0.077 0.000 2.470 422 V HA 0.297 4.417 4.120 0.000 0.000 0.276 422 V C 1.004 176.889 176.094 -0.349 0.000 1.040 422 V CA -0.164 62.008 62.300 -0.214 0.000 1.008 422 V CB 1.062 32.771 31.823 -0.191 0.000 0.990 422 V HN 0.404 nan 8.190 nan 0.000 0.477 423 M N 4.049 123.344 119.600 -0.509 0.000 2.185 423 M HA 0.466 4.946 4.480 0.000 0.000 0.357 423 M C 1.082 176.954 176.300 -0.714 0.000 1.260 423 M CA 0.276 55.168 55.300 -0.680 0.000 1.124 423 M CB 0.164 32.120 32.600 -1.072 0.000 1.600 423 M HN 0.957 nan 8.290 nan 0.000 0.467 424 G N 2.980 111.526 108.800 -0.423 0.000 2.227 424 G HA2 -0.172 3.788 3.960 0.000 0.000 0.168 424 G HA3 -0.172 3.788 3.960 0.000 0.000 0.168 424 G C 0.271 174.991 174.900 -0.300 0.000 1.006 424 G CA 0.123 45.109 45.100 -0.190 0.000 0.684 424 G HN 0.684 nan 8.290 nan 0.000 0.489 425 I N 0.030 120.219 120.570 -0.634 0.000 3.578 425 I HA 0.446 4.616 4.170 0.000 0.000 0.295 425 I C 2.153 177.905 176.117 -0.609 0.000 1.280 425 I CA 0.960 61.618 61.300 -1.071 0.000 1.347 425 I CB -0.925 36.095 38.000 -1.634 0.000 1.051 425 I HN 0.092 nan 8.210 nan 0.000 0.460 426 G N 1.488 110.127 108.800 -0.269 0.000 2.480 426 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 426 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 426 G C 1.455 176.379 174.900 0.041 0.000 1.200 426 G CA 1.258 46.321 45.100 -0.062 0.000 0.782 426 G HN 0.292 nan 8.290 nan 0.000 0.554 427 M N 1.054 120.688 119.600 0.057 0.000 2.200 427 M HA 0.073 4.554 4.480 0.000 0.000 0.265 427 M C 2.849 179.262 176.300 0.188 0.000 1.066 427 M CA 1.190 56.569 55.300 0.131 0.000 1.127 427 M CB -1.697 30.972 32.600 0.115 0.000 1.379 427 M HN 0.276 nan 8.290 nan 0.000 0.420 428 G N -0.505 108.402 108.800 0.179 0.000 2.421 428 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 428 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 428 G C 1.377 176.434 174.900 0.261 0.000 1.171 428 G CA 0.555 45.791 45.100 0.226 0.000 0.775 428 G HN 0.278 nan 8.290 nan 0.000 0.543 429 Y N 1.376 121.699 120.300 0.039 0.000 2.181 429 Y HA 0.009 4.560 4.550 0.000 0.000 0.288 429 Y C 3.159 179.067 175.900 0.013 0.000 1.146 429 Y CA 0.207 58.303 58.100 -0.006 0.000 1.164 429 Y CB -1.102 37.341 38.460 -0.028 0.000 0.982 429 Y HN 0.278 nan 8.280 nan 0.000 0.515 430 A N 0.204 123.152 122.820 0.214 0.000 1.877 430 A HA -0.180 4.140 4.320 0.000 0.000 0.216 430 A C 2.400 180.050 177.584 0.109 0.000 1.186 430 A CA 1.848 53.971 52.037 0.144 0.000 0.620 430 A CB -1.102 17.985 19.000 0.146 0.000 0.822 430 A HN 0.409 nan 8.150 nan 0.000 0.443 431 I N -0.372 120.288 120.570 0.149 0.000 2.179 431 I HA -0.199 3.971 4.170 0.000 0.000 0.242 431 I C 2.738 178.926 176.117 0.119 0.000 1.088 431 I CA 1.198 62.587 61.300 0.148 0.000 1.357 431 I CB -0.655 37.488 38.000 0.239 0.000 1.051 431 I HN 0.396 nan 8.210 nan 0.000 0.409 432 G N 0.387 109.217 108.800 0.051 0.000 2.440 432 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 432 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 432 G C 1.854 176.720 174.900 -0.057 0.000 1.154 432 G CA 0.883 45.940 45.100 -0.071 0.000 0.767 432 G HN 0.497 nan 8.290 nan 0.000 0.552 433 A N 0.567 123.325 122.820 -0.104 0.000 1.877 433 A HA -0.040 4.280 4.320 0.000 0.000 0.216 433 A C 2.670 180.050 177.584 -0.341 0.000 1.186 433 A CA 2.456 54.316 52.037 -0.295 0.000 0.620 433 A CB -0.922 17.927 19.000 -0.252 0.000 0.822 433 A HN 0.474 nan 8.150 nan 0.000 0.443 434 S N -0.724 114.886 115.700 -0.149 0.000 2.356 434 S HA -0.124 4.346 4.470 0.000 0.000 0.223 434 S C 1.929 176.489 174.600 -0.066 0.000 1.032 434 S CA 1.676 59.821 58.200 -0.093 0.000 1.005 434 S CB -0.534 62.664 63.200 -0.003 0.000 0.867 434 S HN 0.284 nan 8.310 nan 0.000 0.449 435 V N 1.478 121.383 119.914 -0.014 0.000 2.343 435 V HA -0.137 3.984 4.120 0.000 0.000 0.247 435 V C 2.710 178.794 176.094 -0.016 0.000 1.051 435 V CA 2.329 64.630 62.300 0.002 0.000 1.036 435 V CB -1.376 30.491 31.823 0.073 0.000 0.654 435 V HN 0.567 nan 8.190 nan 0.000 0.451 436 T N 0.269 114.810 114.554 -0.021 0.000 2.777 436 T HA -0.151 4.200 4.350 0.000 0.000 0.266 436 T C 2.011 176.663 174.700 -0.080 0.000 1.040 436 T CA 1.941 64.016 62.100 -0.040 0.000 1.141 436 T CB -0.244 68.592 68.868 -0.053 0.000 0.868 436 T HN 0.711 nan 8.240 nan 0.000 0.444 437 S N 0.019 115.623 115.700 -0.159 0.000 2.470 437 S HA 0.352 4.822 4.470 0.000 0.000 0.222 437 S C 1.986 176.566 174.600 -0.033 0.000 1.024 437 S CA 0.740 58.872 58.200 -0.114 0.000 0.931 437 S CB -0.194 62.837 63.200 -0.282 0.000 0.791 437 S HN 0.692 nan 8.310 nan 0.000 0.513 438 G N 0.790 109.564 108.800 -0.044 0.000 2.155 438 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 438 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 438 G C 0.128 175.044 174.900 0.025 0.000 0.983 438 G CA 0.455 45.553 45.100 -0.004 0.000 0.676 438 G HN 0.709 nan 8.290 nan 0.000 0.528 439 S N 0.888 116.608 115.700 0.034 0.000 2.651 439 S HA 0.707 5.177 4.470 0.000 0.000 0.291 439 S C -2.280 172.384 174.600 0.107 0.000 1.141 439 S CA -1.168 57.098 58.200 0.110 0.000 1.027 439 S CB 2.186 65.543 63.200 0.261 0.000 1.043 439 S HN 0.159 nan 8.310 nan 0.000 0.530 440 P HA 0.329 nan 4.420 nan 0.000 0.272 440 P C -1.272 176.124 177.300 0.160 0.000 1.223 440 P CA -0.365 62.804 63.100 0.115 0.000 0.784 440 P CB 0.439 32.197 31.700 0.096 0.000 0.923 441 V N 2.565 122.559 119.914 0.133 0.000 2.604 441 V HA 0.346 4.466 4.120 0.000 0.000 0.305 441 V C -0.176 175.996 176.094 0.129 0.000 1.043 441 V CA -0.704 61.689 62.300 0.156 0.000 0.888 441 V CB 2.384 34.285 31.823 0.129 0.000 0.995 441 V HN 0.188 nan 8.190 nan 0.000 0.429 442 V N 3.461 123.453 119.914 0.130 0.000 2.384 442 V HA 0.729 4.849 4.120 0.000 0.000 0.287 442 V C 0.325 176.482 176.094 0.104 0.000 1.020 442 V CA -0.480 61.883 62.300 0.106 0.000 0.850 442 V CB 1.605 33.483 31.823 0.091 0.000 0.987 442 V HN 0.993 nan 8.190 nan 0.000 0.436 443 A N 6.732 129.613 122.820 0.102 0.000 2.256 443 A HA 0.753 5.073 4.320 0.000 0.000 0.317 443 A C -0.380 177.247 177.584 0.072 0.000 1.318 443 A CA -0.400 51.695 52.037 0.096 0.000 0.894 443 A CB 0.093 19.166 19.000 0.122 0.000 1.165 443 A HN 0.810 nan 8.150 nan 0.000 0.525 444 I N 3.264 123.854 120.570 0.032 0.000 2.291 444 I HA 0.205 4.375 4.170 0.000 0.000 0.292 444 I C -0.197 175.889 176.117 -0.052 0.000 1.064 444 I CA 0.065 61.350 61.300 -0.025 0.000 1.269 444 I CB 0.645 38.573 38.000 -0.120 0.000 1.418 444 I HN 0.541 nan 8.210 nan 0.000 0.485 445 E N 5.285 125.486 120.200 0.003 0.000 2.187 445 E HA 0.375 4.726 4.350 0.000 0.000 0.268 445 E C 0.103 176.728 176.600 0.041 0.000 0.896 445 E CA -0.552 55.866 56.400 0.030 0.000 0.766 445 E CB 2.280 32.040 29.700 0.100 0.000 1.142 445 E HN 0.673 nan 8.360 nan 0.000 0.408 446 G N 1.853 110.672 108.800 0.032 0.000 2.614 446 G HA2 -0.023 3.938 3.960 0.000 0.000 0.239 446 G HA3 -0.023 3.938 3.960 0.000 0.000 0.239 446 G C 0.745 175.681 174.900 0.060 0.000 1.240 446 G CA -0.223 44.921 45.100 0.073 0.000 0.842 446 G HN 0.520 nan 8.290 nan 0.000 0.584 447 D N 0.124 120.550 120.400 0.042 0.000 2.123 447 D HA -0.155 4.485 4.640 0.000 0.000 0.200 447 D C 2.202 178.530 176.300 0.046 0.000 0.976 447 D CA 1.344 55.308 54.000 -0.059 0.000 0.831 447 D CB -0.641 40.139 40.800 -0.035 0.000 0.974 447 D HN 0.341 nan 8.370 nan 0.000 0.469 448 S N 0.527 116.280 115.700 0.088 0.000 2.343 448 S HA -0.116 4.354 4.470 0.000 0.000 0.219 448 S C 2.238 176.996 174.600 0.263 0.000 1.033 448 S CA 2.000 60.281 58.200 0.136 0.000 1.014 448 S CB -0.728 62.531 63.200 0.098 0.000 0.915 448 S HN 0.419 nan 8.310 nan 0.000 0.435 449 A N 1.006 123.942 122.820 0.193 0.000 1.903 449 A HA -0.162 4.158 4.320 0.000 0.000 0.219 449 A C 2.044 179.774 177.584 0.244 0.000 1.191 449 A CA 2.158 54.299 52.037 0.173 0.000 0.638 449 A CB -1.408 17.598 19.000 0.010 0.000 0.823 449 A HN 0.725 nan 8.150 nan 0.000 0.451 450 F N 1.269 121.235 119.950 0.027 0.000 2.154 450 F HA -0.102 4.425 4.527 0.000 0.000 0.301 450 F C 2.244 178.063 175.800 0.032 0.000 1.087 450 F CA 1.595 59.585 58.000 -0.017 0.000 1.274 450 F CB -0.749 38.151 39.000 -0.165 0.000 1.009 450 F HN 0.187 nan 8.300 nan 0.000 0.485 451 G N -0.959 107.822 108.800 -0.032 0.000 2.498 451 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 451 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 451 G C 1.427 176.161 174.900 -0.276 0.000 1.119 451 G CA 0.664 45.660 45.100 -0.174 0.000 0.766 451 G HN 0.422 nan 8.290 nan 0.000 0.552 452 F N 1.224 121.055 119.950 -0.197 0.000 2.407 452 F HA 0.085 4.612 4.527 0.000 0.000 0.299 452 F C 2.369 178.036 175.800 -0.221 0.000 1.097 452 F CA 1.246 59.138 58.000 -0.181 0.000 1.422 452 F CB 0.408 39.319 39.000 -0.147 0.000 1.067 452 F HN 0.237 nan 8.300 nan 0.000 0.539 453 S N -1.959 113.664 115.700 -0.129 0.000 3.009 453 S HA 0.273 4.743 4.470 0.000 0.000 0.254 453 S C 1.682 176.114 174.600 -0.279 0.000 1.004 453 S CA 0.106 58.216 58.200 -0.149 0.000 1.119 453 S CB -0.330 62.840 63.200 -0.049 0.000 1.075 453 S HN 0.190 nan 8.310 nan 0.000 0.618 454 G N 2.377 110.852 108.800 -0.541 0.000 2.448 454 G HA2 -0.099 3.862 3.960 0.000 0.000 0.219 454 G HA3 -0.099 3.862 3.960 0.000 0.000 0.219 454 G C 1.334 176.103 174.900 -0.218 0.000 1.127 454 G CA 0.858 45.458 45.100 -0.834 0.000 0.766 454 G HN 0.440 nan 8.290 nan 0.000 0.552 455 M N 0.844 120.384 119.600 -0.099 0.000 2.446 455 M HA 0.017 4.498 4.480 0.000 0.000 0.263 455 M C 1.890 178.163 176.300 -0.044 0.000 1.066 455 M CA 0.611 55.909 55.300 -0.004 0.000 1.087 455 M CB -0.613 32.002 32.600 0.024 0.000 1.406 455 M HN 0.181 nan 8.290 nan 0.000 0.459 456 E N 0.583 120.772 120.200 -0.018 0.000 2.478 456 E HA -0.077 4.273 4.350 0.000 0.000 0.198 456 E C 1.895 178.484 176.600 -0.018 0.000 1.046 456 E CA 0.460 56.867 56.400 0.010 0.000 0.870 456 E CB -0.609 29.162 29.700 0.118 0.000 0.818 456 E HN 0.726 nan 8.360 nan 0.000 0.527 457 I N -0.888 119.691 120.570 0.016 0.000 2.335 457 I HA -0.203 3.967 4.170 0.000 0.000 0.251 457 I C 2.267 178.284 176.117 -0.167 0.000 1.129 457 I CA 1.486 62.819 61.300 0.055 0.000 1.402 457 I CB -0.248 37.903 38.000 0.252 0.000 1.069 457 I HN -0.111 nan 8.210 nan 0.000 0.424 458 E N 1.815 121.697 120.200 -0.530 0.000 2.106 458 E HA -0.174 4.176 4.350 0.000 0.000 0.192 458 E C 2.065 178.417 176.600 -0.415 0.000 0.984 458 E CA 2.127 57.993 56.400 -0.890 0.000 0.806 458 E CB -0.221 28.676 29.700 -1.339 0.000 0.750 458 E HN 0.609 nan 8.360 nan 0.000 0.458 459 T N 1.694 116.087 114.554 -0.269 0.000 2.708 459 T HA -0.116 4.234 4.350 0.000 0.000 0.266 459 T C 2.122 176.778 174.700 -0.074 0.000 1.037 459 T CA 1.500 63.488 62.100 -0.186 0.000 1.146 459 T CB -0.258 68.490 68.868 -0.200 0.000 0.865 459 T HN 0.172 nan 8.240 nan 0.000 0.435 460 I N 0.884 121.435 120.570 -0.032 0.000 2.151 460 I HA -0.244 3.926 4.170 0.000 0.000 0.243 460 I C 2.687 178.816 176.117 0.020 0.000 1.080 460 I CA 1.056 62.379 61.300 0.038 0.000 1.339 460 I CB -0.498 37.543 38.000 0.068 0.000 1.039 460 I HN 0.344 nan 8.210 nan 0.000 0.409 461 C N -0.029 119.253 119.300 -0.029 0.000 2.446 461 C HA -0.136 4.325 4.460 0.000 0.000 0.277 461 C C 2.933 177.872 174.990 -0.086 0.000 1.275 461 C CA 0.733 59.740 59.018 -0.017 0.000 1.727 461 C CB -1.186 26.575 27.740 0.035 0.000 2.010 461 C HN 0.468 nan 8.230 nan 0.000 0.486 462 R N -0.241 120.127 120.500 -0.221 0.000 2.127 462 R HA -0.156 4.184 4.340 0.000 0.000 0.238 462 R C 1.219 177.230 176.300 -0.482 0.000 1.134 462 R CA 1.839 57.698 56.100 -0.401 0.000 0.975 462 R CB -0.242 29.691 30.300 -0.612 0.000 0.865 462 R HN 0.618 nan 8.270 nan 0.000 0.447 463 Y N -0.117 120.149 120.300 -0.057 0.000 2.485 463 Y HA 0.222 4.772 4.550 0.000 0.000 0.260 463 Y C 0.282 176.170 175.900 -0.020 0.000 1.173 463 Y CA -0.307 57.766 58.100 -0.045 0.000 1.252 463 Y CB 0.055 38.471 38.460 -0.074 0.000 1.123 463 Y HN 0.130 nan 8.280 nan 0.000 0.524 464 N N 0.973 119.717 118.700 0.073 0.000 2.725 464 N HA -0.212 4.528 4.740 0.000 0.000 0.251 464 N C -1.134 174.423 175.510 0.078 0.000 1.031 464 N CA 0.362 53.451 53.050 0.064 0.000 0.720 464 N CB -1.301 37.218 38.487 0.053 0.000 0.930 464 N HN 0.364 nan 8.380 nan 0.000 0.543 465 L N 0.512 121.789 121.223 0.089 0.000 2.326 465 L HA 0.378 4.718 4.340 0.000 0.000 0.278 465 L C -1.340 175.574 176.870 0.074 0.000 1.092 465 L CA -1.691 53.198 54.840 0.081 0.000 0.810 465 L CB 0.873 42.983 42.059 0.086 0.000 1.153 465 L HN 0.069 nan 8.230 nan 0.000 0.439 466 P HA 0.077 nan 4.420 nan 0.000 0.230 466 P C -0.674 176.675 177.300 0.080 0.000 1.791 466 P CA 0.054 63.196 63.100 0.070 0.000 1.020 466 P CB -0.002 31.736 31.700 0.064 0.000 1.977 467 V N 1.913 121.881 119.914 0.088 0.000 2.417 467 V HA 0.302 4.422 4.120 0.000 0.000 0.291 467 V C 0.549 176.705 176.094 0.104 0.000 1.024 467 V CA -0.123 62.237 62.300 0.100 0.000 0.861 467 V CB 1.878 33.766 31.823 0.109 0.000 0.985 467 V HN 0.171 nan 8.190 nan 0.000 0.436 468 T N 6.469 121.084 114.554 0.102 0.000 2.756 468 T HA 0.600 4.950 4.350 0.000 0.000 0.290 468 T C -0.176 174.583 174.700 0.098 0.000 0.985 468 T CA -0.053 62.106 62.100 0.099 0.000 0.955 468 T CB 0.511 69.430 68.868 0.085 0.000 0.930 468 T HN 0.393 nan 8.240 nan 0.000 0.451 469 I N 3.527 124.153 120.570 0.093 0.000 2.297 469 I HA 0.301 4.471 4.170 0.000 0.000 0.291 469 I C -0.192 175.946 176.117 0.035 0.000 1.033 469 I CA -0.762 60.581 61.300 0.071 0.000 1.253 469 I CB 1.137 39.180 38.000 0.071 0.000 1.396 469 I HN 0.272 nan 8.210 nan 0.000 0.476 470 V N 7.966 127.918 119.914 0.064 0.000 2.318 470 V HA 0.363 4.483 4.120 0.000 0.000 0.271 470 V C 0.220 176.394 176.094 0.133 0.000 1.030 470 V CA -0.362 62.001 62.300 0.104 0.000 0.844 470 V CB 0.705 32.636 31.823 0.179 0.000 1.015 470 V HN 0.492 nan 8.190 nan 0.000 0.460 471 I N 5.076 125.666 120.570 0.034 0.000 2.304 471 I HA 0.339 4.509 4.170 0.000 0.000 0.291 471 I C -0.359 175.834 176.117 0.127 0.000 1.018 471 I CA -0.330 60.964 61.300 -0.010 0.000 1.260 471 I CB 0.992 38.788 38.000 -0.340 0.000 1.390 471 I HN 0.382 nan 8.210 nan 0.000 0.475 472 F N 5.302 125.208 119.950 -0.074 0.000 2.541 472 F HA 0.112 4.639 4.527 0.000 0.000 0.347 472 F C 0.984 176.751 175.800 -0.055 0.000 1.242 472 F CA -0.342 57.623 58.000 -0.059 0.000 1.123 472 F CB -0.504 38.500 39.000 0.006 0.000 1.354 472 F HN 0.417 nan 8.300 nan 0.000 0.621 473 N N 3.598 122.292 118.700 -0.010 0.000 2.555 473 N HA -0.029 4.711 4.740 0.000 0.000 0.244 473 N C 0.617 176.108 175.510 -0.032 0.000 1.114 473 N CA -0.019 53.044 53.050 0.021 0.000 0.963 473 N CB -0.035 38.493 38.487 0.070 0.000 1.276 473 N HN 0.432 nan 8.380 nan 0.000 0.510 474 N N 2.281 120.992 118.700 0.018 0.000 2.270 474 N HA 0.090 4.830 4.740 0.000 0.000 0.198 474 N C 0.878 176.395 175.510 0.010 0.000 1.117 474 N CA 0.378 53.430 53.050 0.004 0.000 0.845 474 N CB -0.101 38.440 38.487 0.090 0.000 0.980 474 N HN 0.441 nan 8.380 nan 0.000 0.486 475 G N -1.503 107.308 108.800 0.017 0.000 2.137 475 G HA2 0.086 4.046 3.960 0.000 0.000 0.237 475 G HA3 0.086 4.046 3.960 0.000 0.000 0.237 475 G C 0.321 175.262 174.900 0.070 0.000 1.002 475 G CA 0.333 45.444 45.100 0.018 0.000 0.702 475 G HN 1.034 nan 8.290 nan 0.000 0.515 476 G N -1.404 107.449 108.800 0.088 0.000 2.333 476 G HA2 0.456 4.416 3.960 0.000 0.000 0.288 476 G HA3 0.456 4.416 3.960 0.000 0.000 0.288 476 G C -0.810 174.127 174.900 0.062 0.000 1.286 476 G CA -0.420 44.729 45.100 0.082 0.000 0.865 476 G HN 0.832 nan 8.290 nan 0.000 0.506 477 I N 1.696 122.279 120.570 0.022 0.000 2.347 477 I HA 0.327 4.497 4.170 0.000 0.000 0.294 477 I C 0.921 177.002 176.117 -0.060 0.000 1.090 477 I CA 0.174 61.401 61.300 -0.121 0.000 1.314 477 I CB -0.232 37.669 38.000 -0.164 0.000 1.423 477 I HN 0.715 nan 8.210 nan 0.000 0.503 478 Y N 3.128 123.472 120.300 0.074 0.000 2.749 478 Y HA -0.357 4.193 4.550 0.000 0.000 0.482 478 Y C 0.882 176.844 175.900 0.103 0.000 1.210 478 Y CA 0.934 59.071 58.100 0.061 0.000 2.729 478 Y CB -1.179 37.300 38.460 0.033 0.000 0.974 478 Y HN 0.539 nan 8.280 nan 0.000 0.548 479 R N -0.873 119.788 120.500 0.267 0.000 2.817 479 R HA 0.660 5.000 4.340 0.000 0.000 0.268 479 R C 0.680 177.066 176.300 0.143 0.000 1.027 479 R CA -0.151 56.066 56.100 0.195 0.000 0.928 479 R CB 1.622 32.023 30.300 0.168 0.000 1.228 479 R HN 0.213 nan 8.270 nan 0.000 0.469 480 G N -0.045 108.824 108.800 0.115 0.000 3.519 480 G HA2 -0.013 3.947 3.960 0.000 0.000 0.269 480 G HA3 -0.013 3.947 3.960 0.000 0.000 0.269 480 G C -0.147 174.806 174.900 0.089 0.000 1.028 480 G CA -0.208 44.946 45.100 0.090 0.000 0.809 480 G HN 0.654 nan 8.290 nan 0.000 0.521 481 D N 0.394 120.847 120.400 0.088 0.000 2.643 481 D HA 0.229 4.869 4.640 0.000 0.000 0.244 481 D C 1.083 177.422 176.300 0.065 0.000 1.257 481 D CA -0.653 53.393 54.000 0.075 0.000 0.831 481 D CB 0.105 40.949 40.800 0.072 0.000 1.043 481 D HN 0.092 nan 8.370 nan 0.000 0.488 482 G N 0.088 108.929 108.800 0.068 0.000 2.594 482 G HA2 0.457 4.417 3.960 0.000 0.000 0.243 482 G HA3 0.457 4.417 3.960 0.000 0.000 0.243 482 G C 0.075 175.001 174.900 0.044 0.000 1.229 482 G CA -0.206 44.929 45.100 0.059 0.000 0.843 482 G HN 0.420 nan 8.290 nan 0.000 0.578 483 V N -0.703 119.232 119.914 0.037 0.000 2.656 483 V HA 0.517 4.637 4.120 0.000 0.000 0.307 483 V C -0.603 175.506 176.094 0.024 0.000 1.051 483 V CA -1.415 60.901 62.300 0.026 0.000 0.893 483 V CB 1.942 33.779 31.823 0.022 0.000 0.999 483 V HN 0.630 nan 8.190 nan 0.000 0.426 484 D N 3.363 123.774 120.400 0.019 0.000 2.363 484 D HA 0.153 4.794 4.640 0.000 0.000 0.263 484 D C 0.960 177.269 176.300 0.015 0.000 1.258 484 D CA 0.158 54.169 54.000 0.017 0.000 0.907 484 D CB 0.990 41.798 40.800 0.013 0.000 1.107 484 D HN 0.660 nan 8.370 nan 0.000 0.495 485 L N 3.006 124.238 121.223 0.016 0.000 2.549 485 L HA -0.120 4.220 4.340 0.000 0.000 0.229 485 L C 2.270 179.146 176.870 0.011 0.000 1.158 485 L CA 0.755 55.604 54.840 0.014 0.000 0.842 485 L CB -0.393 41.675 42.059 0.015 0.000 0.952 485 L HN 0.417 nan 8.230 nan 0.000 0.452 486 S N -0.858 114.848 115.700 0.010 0.000 2.461 486 S HA 0.040 4.510 4.470 0.000 0.000 0.228 486 S C 1.699 176.303 174.600 0.007 0.000 1.005 486 S CA 0.631 58.836 58.200 0.008 0.000 0.942 486 S CB 0.237 63.441 63.200 0.007 0.000 0.776 486 S HN 0.516 nan 8.310 nan 0.000 0.514 487 G N 0.591 109.395 108.800 0.007 0.000 2.175 487 G HA2 -0.201 3.760 3.960 0.000 0.000 0.244 487 G HA3 -0.201 3.760 3.960 0.000 0.000 0.244 487 G C 0.921 175.824 174.900 0.004 0.000 0.982 487 G CA 0.108 45.212 45.100 0.005 0.000 0.641 487 G HN 1.277 nan 8.290 nan 0.000 0.527 488 A N 0.210 123.033 122.820 0.005 0.000 2.168 488 A HA 0.501 4.821 4.320 0.000 0.000 0.215 488 A C 2.727 180.313 177.584 0.003 0.000 1.152 488 A CA 2.075 54.114 52.037 0.003 0.000 0.716 488 A CB -0.613 18.390 19.000 0.004 0.000 0.794 488 A HN 2.495 nan 8.150 nan 0.000 0.465 489 G N -2.016 106.786 108.800 0.003 0.000 2.143 489 G HA2 0.066 4.026 3.960 0.000 0.000 0.248 489 G HA3 0.066 4.026 3.960 0.000 0.000 0.248 489 G C 0.451 175.352 174.900 0.002 0.000 0.991 489 G CA 0.492 45.592 45.100 0.001 0.000 0.689 489 G HN 1.548 nan 8.290 nan 0.000 0.522 490 A N 0.126 122.950 122.820 0.006 0.000 2.346 490 A HA 0.726 5.047 4.320 0.000 0.000 0.252 490 A C -1.300 176.291 177.584 0.012 0.000 1.089 490 A CA -0.713 51.329 52.037 0.008 0.000 0.797 490 A CB 0.162 19.167 19.000 0.009 0.000 1.047 490 A HN 0.214 nan 8.150 nan 0.000 0.494 491 P HA 0.141 nan 4.420 nan 0.000 0.268 491 P C 0.149 177.465 177.300 0.025 0.000 1.205 491 P CA 0.052 63.166 63.100 0.023 0.000 0.771 491 P CB 0.625 32.341 31.700 0.026 0.000 0.858 492 S N 3.542 119.261 115.700 0.032 0.000 2.608 492 S HA 0.218 4.688 4.470 0.000 0.000 0.261 492 S C -1.539 173.084 174.600 0.038 0.000 1.314 492 S CA -0.774 57.447 58.200 0.035 0.000 0.992 492 S CB -0.139 63.086 63.200 0.043 0.000 0.935 492 S HN 0.235 nan 8.310 nan 0.000 0.564 493 P HA 0.001 nan 4.420 nan 0.000 0.225 493 P C 1.088 178.417 177.300 0.048 0.000 1.148 493 P CA 1.231 64.355 63.100 0.039 0.000 0.779 493 P CB -0.217 31.508 31.700 0.041 0.000 0.780 494 T N -6.309 108.284 114.554 0.064 0.000 3.040 494 T HA 0.112 4.462 4.350 0.000 0.000 0.250 494 T C 0.459 175.199 174.700 0.067 0.000 1.058 494 T CA -0.284 61.860 62.100 0.073 0.000 0.988 494 T CB -0.278 68.664 68.868 0.123 0.000 0.993 494 T HN -0.089 nan 8.240 nan 0.000 0.519 495 D N 1.750 122.187 120.400 0.061 0.000 2.304 495 D HA 0.452 5.092 4.640 0.000 0.000 0.250 495 D C 0.063 176.399 176.300 0.060 0.000 1.107 495 D CA -0.176 53.863 54.000 0.064 0.000 0.885 495 D CB 1.650 42.487 40.800 0.061 0.000 1.192 495 D HN 0.304 nan 8.370 nan 0.000 0.436 496 L N 1.048 122.314 121.223 0.072 0.000 2.347 496 L HA 0.346 4.686 4.340 0.000 0.000 0.268 496 L C 0.197 177.112 176.870 0.074 0.000 1.019 496 L CA -1.290 53.597 54.840 0.077 0.000 0.806 496 L CB 0.708 42.836 42.059 0.115 0.000 1.339 496 L HN 0.174 nan 8.230 nan 0.000 0.463 497 L N 0.838 122.097 121.223 0.062 0.000 2.559 497 L HA -0.020 4.320 4.340 0.000 0.000 0.274 497 L C 0.159 177.068 176.870 0.066 0.000 1.205 497 L CA 0.393 55.265 54.840 0.054 0.000 0.907 497 L CB -0.216 41.849 42.059 0.011 0.000 1.153 497 L HN 0.371 nan 8.230 nan 0.000 0.490 498 H N 5.719 124.793 119.070 0.006 0.000 3.107 498 H HA 0.029 4.585 4.556 0.000 0.000 0.301 498 H C 0.184 175.545 175.328 0.055 0.000 0.981 498 H CA 0.942 56.993 56.048 0.006 0.000 1.443 498 H CB -0.139 29.657 29.762 0.057 0.000 1.479 498 H HN 0.687 nan 8.280 nan 0.000 0.564 499 H N 1.354 120.209 119.070 -0.357 0.000 2.770 499 H HA -0.195 4.361 4.556 0.000 0.000 0.309 499 H C 0.233 175.462 175.328 -0.164 0.000 1.206 499 H CA 0.522 56.396 56.048 -0.291 0.000 1.147 499 H CB -1.588 27.952 29.762 -0.370 0.000 1.422 499 H HN 0.789 nan 8.280 nan 0.000 0.420 500 A N 1.219 123.976 122.820 -0.106 0.000 2.520 500 A HA 0.233 4.553 4.320 0.000 0.000 0.235 500 A C 1.031 178.475 177.584 -0.234 0.000 1.065 500 A CA 0.194 52.085 52.037 -0.243 0.000 0.764 500 A CB 0.432 19.136 19.000 -0.492 0.000 1.002 500 A HN 0.335 nan 8.150 nan 0.000 0.502 501 R N 2.491 122.844 120.500 -0.245 0.000 2.790 501 R HA 0.173 4.514 4.340 0.000 0.000 0.274 501 R C -0.484 175.737 176.300 -0.131 0.000 1.334 501 R CA -0.104 55.921 56.100 -0.125 0.000 1.543 501 R CB -0.077 30.183 30.300 -0.065 0.000 1.154 501 R HN 0.865 nan 8.270 nan 0.000 0.601 502 Y N 1.071 121.357 120.300 -0.023 0.000 2.315 502 Y HA -0.280 4.270 4.550 0.000 0.000 0.288 502 Y C 2.152 178.027 175.900 -0.042 0.000 1.154 502 Y CA 1.742 59.818 58.100 -0.041 0.000 1.229 502 Y CB 0.033 38.398 38.460 -0.157 0.000 0.980 502 Y HN 0.461 nan 8.280 nan 0.000 0.540 503 D N 0.537 120.994 120.400 0.095 0.000 2.182 503 D HA -0.209 4.431 4.640 0.000 0.000 0.201 503 D C 1.347 177.662 176.300 0.026 0.000 0.986 503 D CA 1.275 55.306 54.000 0.052 0.000 0.847 503 D CB -0.420 40.404 40.800 0.041 0.000 0.942 503 D HN 0.338 nan 8.370 nan 0.000 0.467 504 K N 0.186 120.589 120.400 0.006 0.000 2.283 504 K HA 0.039 4.359 4.320 0.000 0.000 0.202 504 K C 2.406 178.998 176.600 -0.014 0.000 1.048 504 K CA 0.175 56.449 56.287 -0.021 0.000 0.948 504 K CB -0.047 32.428 32.500 -0.041 0.000 0.742 504 K HN 0.218 nan 8.250 nan 0.000 0.458 505 L N 0.408 121.657 121.223 0.043 0.000 2.127 505 L HA -0.197 4.143 4.340 0.000 0.000 0.211 505 L C 2.356 179.255 176.870 0.048 0.000 1.089 505 L CA 0.842 55.728 54.840 0.077 0.000 0.757 505 L CB -0.406 41.798 42.059 0.241 0.000 0.899 505 L HN 0.257 nan 8.230 nan 0.000 0.434 506 M N -0.707 118.944 119.600 0.084 0.000 2.374 506 M HA -0.159 4.321 4.480 0.000 0.000 0.264 506 M C 1.586 177.883 176.300 -0.005 0.000 1.067 506 M CA 1.218 56.583 55.300 0.108 0.000 1.103 506 M CB -0.980 31.679 32.600 0.098 0.000 1.402 506 M HN 0.211 nan 8.290 nan 0.000 0.444 507 D N 0.859 121.215 120.400 -0.073 0.000 2.149 507 D HA -0.114 4.526 4.640 0.000 0.000 0.198 507 D C 1.939 178.120 176.300 -0.198 0.000 0.990 507 D CA 1.598 55.534 54.000 -0.108 0.000 0.839 507 D CB -0.153 40.587 40.800 -0.100 0.000 0.948 507 D HN 0.341 nan 8.370 nan 0.000 0.460 508 A N -0.149 122.432 122.820 -0.398 0.000 2.019 508 A HA -0.133 4.187 4.320 0.000 0.000 0.219 508 A C 1.217 178.378 177.584 -0.704 0.000 1.164 508 A CA 1.015 52.635 52.037 -0.696 0.000 0.644 508 A CB -0.480 17.831 19.000 -1.148 0.000 0.805 508 A HN 0.221 nan 8.150 nan 0.000 0.449 509 F N -1.895 118.064 119.950 0.014 0.000 2.683 509 F HA 0.373 4.900 4.527 0.000 0.000 0.306 509 F C 0.794 176.595 175.800 0.001 0.000 1.102 509 F CA -0.494 57.511 58.000 0.007 0.000 1.244 509 F CB 0.009 39.018 39.000 0.015 0.000 1.029 509 F HN 0.098 nan 8.300 nan 0.000 0.545 510 R N -0.122 120.426 120.500 0.080 0.000 3.656 510 R HA -0.145 4.196 4.340 0.000 0.000 0.297 510 R C 0.779 177.117 176.300 0.063 0.000 1.166 510 R CA 0.421 56.551 56.100 0.049 0.000 0.799 510 R CB -2.081 28.245 30.300 0.044 0.000 1.285 510 R HN 0.485 nan 8.270 nan 0.000 0.477 511 G N -0.181 108.672 108.800 0.087 0.000 2.537 511 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 511 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 511 G C -0.100 174.816 174.900 0.027 0.000 1.310 511 G CA -0.491 44.657 45.100 0.079 0.000 1.027 511 G HN 0.019 nan 8.290 nan 0.000 0.505 512 V N -0.389 119.536 119.914 0.018 0.000 2.547 512 V HA 0.744 4.864 4.120 0.000 0.000 0.299 512 V C 0.714 176.762 176.094 -0.077 0.000 1.040 512 V CA -0.170 62.093 62.300 -0.062 0.000 0.913 512 V CB 1.311 33.106 31.823 -0.048 0.000 0.992 512 V HN 1.004 nan 8.190 nan 0.000 0.449 513 G N 2.512 111.193 108.800 -0.198 0.000 2.542 513 G HA2 0.697 4.657 3.960 0.000 0.000 0.311 513 G HA3 0.697 4.657 3.960 0.000 0.000 0.311 513 G C -1.927 172.773 174.900 -0.334 0.000 1.298 513 G CA -0.393 44.618 45.100 -0.147 0.000 0.973 513 G HN 0.480 nan 8.290 nan 0.000 0.487 514 Y N 0.398 120.712 120.300 0.025 0.000 2.442 514 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 514 Y C 0.026 175.935 175.900 0.014 0.000 0.976 514 Y CA -0.992 57.123 58.100 0.025 0.000 1.040 514 Y CB 2.768 41.248 38.460 0.034 0.000 1.228 514 Y HN 0.560 nan 8.280 nan 0.000 0.451 515 N N 2.239 121.037 118.700 0.164 0.000 2.408 515 N HA 0.583 5.324 4.740 0.000 0.000 0.280 515 N C -1.655 173.904 175.510 0.081 0.000 1.002 515 N CA -0.565 52.540 53.050 0.092 0.000 0.907 515 N CB 1.381 39.897 38.487 0.048 0.000 1.161 515 N HN 0.474 nan 8.380 nan 0.000 0.488 516 V N 1.174 121.109 119.914 0.035 0.000 2.656 516 V HA 0.699 4.819 4.120 0.000 0.000 0.307 516 V C 0.501 176.573 176.094 -0.037 0.000 1.051 516 V CA -0.317 61.984 62.300 0.001 0.000 0.893 516 V CB 1.236 33.048 31.823 -0.018 0.000 0.999 516 V HN 0.807 nan 8.190 nan 0.000 0.426 517 T N -0.557 113.976 114.554 -0.034 0.000 2.975 517 T HA 0.317 4.667 4.350 0.000 0.000 0.261 517 T C 0.657 175.327 174.700 -0.050 0.000 0.984 517 T CA 0.654 62.727 62.100 -0.043 0.000 0.911 517 T CB 0.017 68.871 68.868 -0.024 0.000 1.127 517 T HN 1.334 nan 8.240 nan 0.000 0.514 518 T N -0.693 113.835 114.554 -0.044 0.000 2.916 518 T HA 0.493 4.844 4.350 0.000 0.000 0.292 518 T C 1.384 176.061 174.700 -0.039 0.000 1.064 518 T CA 0.129 62.207 62.100 -0.038 0.000 1.011 518 T CB 1.646 70.499 68.868 -0.025 0.000 1.152 518 T HN 0.080 nan 8.240 nan 0.000 0.510 519 T N -0.884 113.652 114.554 -0.030 0.000 2.788 519 T HA -0.134 4.216 4.350 0.000 0.000 0.268 519 T C 1.215 175.909 174.700 -0.010 0.000 1.044 519 T CA 1.646 63.734 62.100 -0.020 0.000 1.139 519 T CB -0.815 68.049 68.868 -0.006 0.000 0.867 519 T HN 0.612 nan 8.240 nan 0.000 0.454 520 D N 1.458 121.853 120.400 -0.008 0.000 2.097 520 D HA -0.054 4.586 4.640 0.000 0.000 0.195 520 D C 2.309 178.614 176.300 0.007 0.000 0.989 520 D CA 1.247 55.247 54.000 -0.001 0.000 0.827 520 D CB -0.319 40.475 40.800 -0.009 0.000 0.966 520 D HN 0.622 nan 8.370 nan 0.000 0.456 521 E N -0.282 119.915 120.200 -0.006 0.000 2.077 521 E HA -0.150 4.200 4.350 0.000 0.000 0.193 521 E C 1.984 178.581 176.600 -0.005 0.000 0.989 521 E CA 0.304 56.705 56.400 0.002 0.000 0.800 521 E CB -0.073 29.624 29.700 -0.004 0.000 0.746 521 E HN 0.095 nan 8.360 nan 0.000 0.452 522 L N 1.534 122.741 121.223 -0.027 0.000 2.012 522 L HA -0.191 4.150 4.340 0.000 0.000 0.210 522 L C 2.093 178.939 176.870 -0.040 0.000 1.073 522 L CA 1.767 56.580 54.840 -0.045 0.000 0.748 522 L CB -0.339 41.688 42.059 -0.053 0.000 0.891 522 L HN -0.047 nan 8.230 nan 0.000 0.431 523 R N -1.562 118.931 120.500 -0.012 0.000 2.083 523 R HA -0.248 4.092 4.340 0.000 0.000 0.237 523 R C 2.332 178.616 176.300 -0.027 0.000 1.137 523 R CA 1.742 57.838 56.100 -0.007 0.000 0.951 523 R CB -0.795 29.514 30.300 0.014 0.000 0.851 523 R HN 0.584 nan 8.270 nan 0.000 0.434 524 H N 0.489 119.499 119.070 -0.100 0.000 2.321 524 H HA -0.024 4.532 4.556 0.000 0.000 0.300 524 H C 1.906 177.086 175.328 -0.248 0.000 1.087 524 H CA 1.878 57.847 56.048 -0.132 0.000 1.319 524 H CB -0.113 29.583 29.762 -0.111 0.000 1.379 524 H HN 0.242 nan 8.280 nan 0.000 0.501 525 A N 0.578 123.171 122.820 -0.378 0.000 1.877 525 A HA -0.123 4.197 4.320 0.000 0.000 0.216 525 A C 2.388 179.681 177.584 -0.485 0.000 1.186 525 A CA 1.671 53.247 52.037 -0.769 0.000 0.620 525 A CB -0.937 17.695 19.000 -0.613 0.000 0.822 525 A HN 0.486 nan 8.150 nan 0.000 0.443 526 L N -0.419 120.659 121.223 -0.241 0.000 2.056 526 L HA -0.064 4.276 4.340 0.000 0.000 0.207 526 L C 2.450 179.252 176.870 -0.113 0.000 1.078 526 L CA 2.708 57.478 54.840 -0.116 0.000 0.749 526 L CB -1.102 40.933 42.059 -0.041 0.000 0.901 526 L HN 0.363 nan 8.230 nan 0.000 0.433 527 T N -0.895 113.571 114.554 -0.146 0.000 2.684 527 T HA -0.180 4.170 4.350 0.000 0.000 0.267 527 T C 1.705 176.314 174.700 -0.150 0.000 1.036 527 T CA 2.058 64.084 62.100 -0.124 0.000 1.148 527 T CB -0.453 68.344 68.868 -0.119 0.000 0.863 527 T HN 0.449 nan 8.240 nan 0.000 0.436 528 T N 1.072 115.459 114.554 -0.277 0.000 2.708 528 T HA -0.020 4.330 4.350 0.000 0.000 0.266 528 T C 2.237 176.898 174.700 -0.064 0.000 1.037 528 T CA 1.245 63.219 62.100 -0.210 0.000 1.146 528 T CB -0.995 67.666 68.868 -0.345 0.000 0.865 528 T HN 0.501 nan 8.240 nan 0.000 0.435 529 G N 1.825 110.591 108.800 -0.057 0.000 2.553 529 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 529 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 529 G C 1.508 176.430 174.900 0.036 0.000 1.195 529 G CA 1.132 46.257 45.100 0.042 0.000 0.779 529 G HN 0.513 nan 8.290 nan 0.000 0.577 530 I N 0.252 120.831 120.570 0.014 0.000 2.179 530 I HA -0.227 3.943 4.170 0.000 0.000 0.242 530 I C 3.080 179.212 176.117 0.026 0.000 1.088 530 I CA 1.509 62.826 61.300 0.029 0.000 1.357 530 I CB -0.392 37.622 38.000 0.024 0.000 1.051 530 I HN 0.250 nan 8.210 nan 0.000 0.409 531 Q N 0.351 120.156 119.800 0.007 0.000 2.119 531 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 531 Q C 2.413 178.426 176.000 0.022 0.000 0.972 531 Q CA 1.895 57.704 55.803 0.010 0.000 0.847 531 Q CB -0.201 28.534 28.738 -0.006 0.000 0.903 531 Q HN 0.626 nan 8.270 nan 0.000 0.433 532 S N 0.226 115.943 115.700 0.028 0.000 2.423 532 S HA -0.115 4.355 4.470 0.000 0.000 0.231 532 S C 0.872 175.500 174.600 0.046 0.000 1.014 532 S CA 0.395 58.620 58.200 0.042 0.000 0.965 532 S CB -0.005 63.231 63.200 0.060 0.000 0.785 532 S HN 0.288 nan 8.310 nan 0.000 0.495 533 R N 0.103 120.633 120.500 0.049 0.000 4.000 533 R HA -0.116 4.224 4.340 0.000 0.000 0.362 533 R C -0.811 175.525 176.300 0.059 0.000 1.183 533 R CA 1.224 57.356 56.100 0.053 0.000 1.011 533 R CB -2.437 27.891 30.300 0.046 0.000 1.501 533 R HN 0.600 nan 8.270 nan 0.000 0.553 534 K N 1.494 121.933 120.400 0.065 0.000 2.143 534 K HA 0.312 4.632 4.320 0.000 0.000 0.272 534 K C -2.332 174.316 176.600 0.080 0.000 1.001 534 K CA -1.926 54.402 56.287 0.068 0.000 0.915 534 K CB 0.761 33.301 32.500 0.067 0.000 1.047 534 K HN -0.235 nan 8.250 nan 0.000 0.458 535 P HA -0.034 nan 4.420 nan 0.000 0.260 535 P C -1.120 176.240 177.300 0.100 0.000 1.185 535 P CA 0.412 63.568 63.100 0.093 0.000 0.763 535 P CB 0.490 32.245 31.700 0.090 0.000 0.776 536 T N 4.390 119.011 114.554 0.113 0.000 2.916 536 T HA 0.530 4.880 4.350 0.000 0.000 0.298 536 T C -0.138 174.635 174.700 0.121 0.000 1.031 536 T CA -0.405 61.770 62.100 0.126 0.000 0.993 536 T CB 0.947 69.917 68.868 0.169 0.000 1.045 536 T HN 0.133 nan 8.240 nan 0.000 0.454 537 I N 3.176 123.811 120.570 0.108 0.000 2.354 537 I HA 0.471 4.641 4.170 0.000 0.000 0.292 537 I C -0.521 175.663 176.117 0.111 0.000 0.989 537 I CA -0.850 60.494 61.300 0.073 0.000 1.188 537 I CB 1.409 39.429 38.000 0.034 0.000 1.342 537 I HN 0.475 nan 8.210 nan 0.000 0.457 538 I N 6.297 126.921 120.570 0.090 0.000 2.328 538 I HA 0.205 4.375 4.170 0.000 0.000 0.287 538 I C 0.154 176.295 176.117 0.041 0.000 1.012 538 I CA -0.360 61.005 61.300 0.108 0.000 1.195 538 I CB 0.947 38.999 38.000 0.087 0.000 1.350 538 I HN 0.569 nan 8.210 nan 0.000 0.464 539 N N 7.081 125.814 118.700 0.054 0.000 2.406 539 N HA 0.198 4.939 4.740 0.000 0.000 0.251 539 N C -1.077 174.426 175.510 -0.013 0.000 1.069 539 N CA -0.259 52.812 53.050 0.034 0.000 0.947 539 N CB 1.192 39.727 38.487 0.079 0.000 1.111 539 N HN 0.266 nan 8.380 nan 0.000 0.497 540 V N 4.213 124.074 119.914 -0.088 0.000 2.364 540 V HA 0.183 4.303 4.120 0.000 0.000 0.272 540 V C 0.472 176.443 176.094 -0.205 0.000 1.036 540 V CA -0.864 61.310 62.300 -0.209 0.000 0.880 540 V CB 1.364 32.900 31.823 -0.479 0.000 0.991 540 V HN 0.318 nan 8.190 nan 0.000 0.460 541 V N 6.773 126.599 119.914 -0.147 0.000 2.415 541 V HA 0.264 4.384 4.120 0.000 0.000 0.267 541 V C 0.203 176.188 176.094 -0.180 0.000 1.042 541 V CA 0.091 62.325 62.300 -0.111 0.000 1.000 541 V CB 0.415 32.228 31.823 -0.017 0.000 1.015 541 V HN 0.550 nan 8.190 nan 0.000 0.478 542 I N 3.377 123.824 120.570 -0.205 0.000 2.441 542 I HA 0.319 4.489 4.170 0.000 0.000 0.295 542 I C 0.288 176.315 176.117 -0.149 0.000 0.994 542 I CA -0.621 60.525 61.300 -0.256 0.000 1.144 542 I CB 1.767 39.526 38.000 -0.401 0.000 1.314 542 I HN 0.547 nan 8.210 nan 0.000 0.445 543 D N 8.694 129.028 120.400 -0.109 0.000 2.570 543 D HA -0.023 4.617 4.640 0.000 0.000 0.243 543 D C -1.422 174.880 176.300 0.003 0.000 1.171 543 D CA -0.947 53.037 54.000 -0.027 0.000 0.879 543 D CB 1.262 42.066 40.800 0.007 0.000 1.143 543 D HN 0.261 nan 8.370 nan 0.000 0.511 544 P HA -0.103 nan 4.420 nan 0.000 0.223 544 P C 0.479 177.836 177.300 0.095 0.000 1.144 544 P CA 0.766 63.896 63.100 0.050 0.000 0.783 544 P CB 0.240 31.968 31.700 0.047 0.000 0.771 545 A N -0.908 121.967 122.820 0.093 0.000 2.387 545 A HA 0.519 4.839 4.320 0.000 0.000 0.234 545 A C 2.115 179.783 177.584 0.140 0.000 1.253 545 A CA 0.546 52.647 52.037 0.107 0.000 0.894 545 A CB -0.537 18.513 19.000 0.083 0.000 0.963 545 A HN 0.151 nan 8.150 nan 0.000 0.508 546 A N 0.250 123.176 122.820 0.176 0.000 1.929 546 A HA 0.362 4.682 4.320 0.000 0.000 0.216 546 A C 1.616 179.410 177.584 0.351 0.000 1.176 546 A CA 1.129 53.321 52.037 0.258 0.000 0.628 546 A CB -0.863 18.284 19.000 0.245 0.000 0.816 546 A HN 0.683 nan 8.150 nan 0.000 0.444 547 G N -1.341 107.697 108.800 0.397 0.000 2.599 547 G HA2 0.455 4.416 3.960 0.000 0.000 0.264 547 G HA3 0.455 4.416 3.960 0.000 0.000 0.264 547 G C -0.375 174.605 174.900 0.134 0.000 1.200 547 G CA 0.158 45.414 45.100 0.259 0.000 0.896 547 G HN 0.174 nan 8.290 nan 0.000 0.536 548 T N -0.018 114.566 114.554 0.049 0.000 2.855 548 T HA 0.347 4.697 4.350 0.000 0.000 0.281 548 T C -0.193 174.454 174.700 -0.087 0.000 1.007 548 T CA -0.408 61.689 62.100 -0.005 0.000 1.009 548 T CB 1.835 70.686 68.868 -0.028 0.000 0.983 548 T HN 0.575 nan 8.240 nan 0.000 0.455 549 E N 2.147 122.224 120.200 -0.206 0.000 2.194 549 E HA 0.293 4.643 4.350 0.000 0.000 0.284 549 E C -0.315 175.886 176.600 -0.665 0.000 1.035 549 E CA -0.469 55.548 56.400 -0.640 0.000 0.836 549 E CB 0.508 29.966 29.700 -0.403 0.000 1.070 549 E HN 0.517 nan 8.360 nan 0.000 0.401 550 S N 2.355 117.471 115.700 -0.974 0.000 2.576 550 S HA 0.549 5.019 4.470 0.000 0.000 0.272 550 S C 0.295 174.667 174.600 -0.379 0.000 1.352 550 S CA 0.201 58.119 58.200 -0.470 0.000 1.021 550 S CB 1.132 64.195 63.200 -0.227 0.000 0.887 550 S HN 0.934 nan 8.310 nan 0.000 0.542 551 G N 1.227 109.860 108.800 -0.278 0.000 2.462 551 G HA2 -0.032 3.928 3.960 0.000 0.000 0.685 551 G HA3 -0.032 3.928 3.960 0.000 0.000 0.685 551 G C -1.365 173.363 174.900 -0.286 0.000 1.295 551 G CA -1.011 43.924 45.100 -0.275 0.000 0.941 551 G HN 0.731 nan 8.290 nan 0.000 0.554 552 H N -0.361 118.687 119.070 -0.038 0.000 2.610 552 H HA 0.446 5.002 4.556 0.000 0.000 0.336 552 H C 0.698 176.010 175.328 -0.026 0.000 1.087 552 H CA 0.197 56.231 56.048 -0.023 0.000 1.405 552 H CB 0.930 30.685 29.762 -0.011 0.000 1.460 552 H HN 0.455 nan 8.280 nan 0.000 0.538 553 I N 2.395 123.028 120.570 0.104 0.000 2.325 553 I HA 0.043 4.214 4.170 0.000 0.000 0.291 553 I C 1.216 177.365 176.117 0.053 0.000 1.019 553 I CA -0.113 61.218 61.300 0.051 0.000 1.302 553 I CB 1.135 39.153 38.000 0.029 0.000 1.401 553 I HN 0.432 nan 8.210 nan 0.000 0.485 554 T N 0.000 114.575 114.554 0.036 0.000 3.816 554 T HA 0.000 4.350 4.350 0.000 0.000 0.228 554 T CA 0.000 62.114 62.100 0.023 0.000 1.349 554 T CB 0.000 68.879 68.868 0.019 0.000 0.612 554 T HN 0.000 nan 8.240 nan 0.000 0.658