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 2q27_1_A 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 AAGTESG 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 0.000 176.855 176.870 -0.025 0.000 1.165 5 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 5 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 6 Q N 4.459 124.243 119.800 -0.027 0.000 2.294 6 Q HA 0.589 4.863 4.340 -0.110 0.000 0.257 6 Q C -0.647 175.326 176.000 -0.045 0.000 0.955 6 Q CA -0.441 55.340 55.803 -0.036 0.000 0.936 6 Q CB 1.297 30.015 28.738 -0.033 0.000 1.188 6 Q HN 0.454 nan 8.270 nan 0.000 0.420 7 M N 1.397 120.962 119.600 -0.059 0.000 2.423 7 M HA 0.394 4.808 4.480 -0.110 0.000 0.335 7 M C 0.135 176.370 176.300 -0.108 0.000 1.177 7 M CA -0.204 55.055 55.300 -0.068 0.000 1.038 7 M CB 1.478 34.042 32.600 -0.061 0.000 1.641 7 M HN 0.494 nan 8.290 nan 0.000 0.455 8 T N 0.610 115.104 114.554 -0.100 0.000 2.888 8 T HA 0.654 4.938 4.350 -0.110 0.000 0.288 8 T C -1.553 173.093 174.700 -0.089 0.000 1.063 8 T CA -0.503 61.509 62.100 -0.146 0.000 1.010 8 T CB 1.594 70.402 68.868 -0.100 0.000 1.214 8 T HN 0.776 nan 8.240 nan 0.000 0.533 9 D N -0.737 119.628 120.400 -0.058 0.000 2.477 9 D HA 0.459 5.032 4.640 -0.110 0.000 0.234 9 D C 1.388 177.728 176.300 0.066 0.000 1.048 9 D CA -0.282 53.728 54.000 0.017 0.000 0.959 9 D CB 0.634 41.450 40.800 0.027 0.000 1.408 9 D HN 0.641 nan 8.370 nan 0.000 0.496 10 G N 0.216 109.043 108.800 0.045 0.000 2.513 10 G HA2 -0.352 3.542 3.960 -0.110 0.000 0.219 10 G HA3 -0.352 3.542 3.960 -0.110 0.000 0.219 10 G C 1.237 176.173 174.900 0.060 0.000 1.160 10 G CA 1.390 46.516 45.100 0.044 0.000 0.767 10 G HN 0.499 nan 8.290 nan 0.000 0.571 11 M N 0.246 119.884 119.600 0.062 0.000 2.080 11 M HA -0.142 4.271 4.480 -0.110 0.000 0.260 11 M C 2.338 178.653 176.300 0.026 0.000 1.068 11 M CA 2.042 57.360 55.300 0.031 0.000 1.109 11 M CB -0.838 31.757 32.600 -0.008 0.000 1.342 11 M HN 0.407 nan 8.290 nan 0.000 0.405 12 H N -0.118 118.943 119.070 -0.015 0.000 2.387 12 H HA 0.003 4.493 4.556 -0.110 0.000 0.299 12 H C 2.033 177.408 175.328 0.078 0.000 1.090 12 H CA 2.124 58.187 56.048 0.024 0.000 1.332 12 H CB -0.293 29.429 29.762 -0.067 0.000 1.386 12 H HN 0.413 nan 8.280 nan 0.000 0.516 13 I N -0.530 120.131 120.570 0.152 0.000 2.202 13 I HA -0.210 3.894 4.170 -0.110 0.000 0.242 13 I C 2.157 178.315 176.117 0.069 0.000 1.091 13 I CA 0.985 62.340 61.300 0.092 0.000 1.368 13 I CB -0.111 37.923 38.000 0.057 0.000 1.058 13 I HN 0.207 nan 8.210 nan 0.000 0.410 14 I N 0.230 120.836 120.570 0.059 0.000 2.315 14 I HA -0.183 3.920 4.170 -0.110 0.000 0.248 14 I C 2.287 178.429 176.117 0.042 0.000 1.117 14 I CA 1.423 62.748 61.300 0.041 0.000 1.404 14 I CB -0.109 37.910 38.000 0.032 0.000 1.071 14 I HN -0.087 nan 8.210 nan 0.000 0.419 15 V N 0.613 120.563 119.914 0.059 0.000 2.295 15 V HA -0.285 3.769 4.120 -0.110 0.000 0.246 15 V C 2.537 178.645 176.094 0.023 0.000 1.049 15 V CA 2.116 64.436 62.300 0.034 0.000 1.024 15 V CB -0.848 30.999 31.823 0.039 0.000 0.648 15 V HN 0.485 nan 8.190 nan 0.000 0.447 16 E N 0.874 121.110 120.200 0.059 0.000 2.085 16 E HA -0.198 4.086 4.350 -0.110 0.000 0.194 16 E C 2.117 178.733 176.600 0.027 0.000 0.994 16 E CA 1.767 58.196 56.400 0.047 0.000 0.801 16 E CB -0.540 29.203 29.700 0.073 0.000 0.743 16 E HN 0.505 nan 8.360 nan 0.000 0.453 17 A N 0.467 123.304 122.820 0.028 0.000 1.908 17 A HA -0.159 4.095 4.320 -0.110 0.000 0.218 17 A C 2.339 179.931 177.584 0.013 0.000 1.181 17 A CA 1.603 53.650 52.037 0.017 0.000 0.627 17 A CB -0.825 18.183 19.000 0.013 0.000 0.818 17 A HN 0.351 nan 8.150 nan 0.000 0.445 18 L N -0.885 120.346 121.223 0.014 0.000 2.012 18 L HA -0.225 4.049 4.340 -0.110 0.000 0.210 18 L C 2.656 179.528 176.870 0.002 0.000 1.073 18 L CA 1.938 56.784 54.840 0.010 0.000 0.748 18 L CB -0.449 41.616 42.059 0.010 0.000 0.891 18 L HN 0.357 nan 8.230 nan 0.000 0.431 19 K N -0.286 120.112 120.400 -0.004 0.000 2.009 19 K HA -0.226 4.028 4.320 -0.110 0.000 0.210 19 K C 2.202 178.800 176.600 -0.003 0.000 1.049 19 K CA 1.604 57.885 56.287 -0.010 0.000 0.929 19 K CB -0.112 32.379 32.500 -0.015 0.000 0.714 19 K HN 0.339 nan 8.250 nan 0.000 0.440 20 Q N 0.112 119.913 119.800 0.002 0.000 2.234 20 Q HA -0.148 4.126 4.340 -0.110 0.000 0.206 20 Q C 0.764 176.765 176.000 0.003 0.000 0.980 20 Q CA 1.327 57.132 55.803 0.003 0.000 0.869 20 Q CB -0.101 28.640 28.738 0.006 0.000 0.912 20 Q HN 0.323 nan 8.270 nan 0.000 0.436 21 N N 0.378 119.081 118.700 0.005 0.000 2.313 21 N HA 0.069 4.742 4.740 -0.110 0.000 0.207 21 N C -0.914 174.600 175.510 0.007 0.000 1.141 21 N CA -0.045 53.009 53.050 0.007 0.000 0.830 21 N CB 0.298 38.791 38.487 0.012 0.000 1.008 21 N HN 0.207 nan 8.380 nan 0.000 0.481 22 N N -0.177 118.524 118.700 0.002 0.000 2.776 22 N HA -0.140 4.534 4.740 -0.110 0.000 0.249 22 N C -1.156 174.354 175.510 -0.000 0.000 1.111 22 N CA 0.109 53.158 53.050 -0.001 0.000 0.711 22 N CB -0.599 37.887 38.487 -0.001 0.000 1.065 22 N HN 0.173 nan 8.380 nan 0.000 0.556 23 I N 1.495 122.065 120.570 0.001 0.000 2.396 23 I HA 0.059 4.163 4.170 -0.110 0.000 0.289 23 I C 1.152 177.257 176.117 -0.019 0.000 1.056 23 I CA 0.261 61.560 61.300 -0.001 0.000 1.365 23 I CB 0.748 38.753 38.000 0.008 0.000 1.407 23 I HN 0.211 nan 8.210 nan 0.000 0.509 24 D N 2.110 122.492 120.400 -0.030 0.000 2.469 24 D HA 0.065 4.639 4.640 -0.110 0.000 0.213 24 D C 0.043 176.290 176.300 -0.088 0.000 1.135 24 D CA 0.004 53.974 54.000 -0.049 0.000 0.834 24 D CB 0.500 41.276 40.800 -0.040 0.000 1.009 24 D HN 0.340 nan 8.370 nan 0.000 0.507 25 T N 0.401 114.882 114.554 -0.121 0.000 2.893 25 T HA 0.606 4.890 4.350 -0.110 0.000 0.293 25 T C -0.541 173.983 174.700 -0.292 0.000 1.027 25 T CA -0.540 61.401 62.100 -0.265 0.000 0.988 25 T CB 2.022 70.659 68.868 -0.385 0.000 1.043 25 T HN -0.007 nan 8.240 nan 0.000 0.461 26 I N 2.484 122.846 120.570 -0.346 0.000 2.498 26 I HA 0.408 4.512 4.170 -0.110 0.000 0.290 26 I C -1.255 174.568 176.117 -0.490 0.000 1.032 26 I CA -1.029 60.120 61.300 -0.251 0.000 1.073 26 I CB 1.670 39.697 38.000 0.045 0.000 1.251 26 I HN 0.600 nan 8.210 nan 0.000 0.426 27 Y N 4.318 124.594 120.300 -0.040 0.000 2.341 27 Y HA 0.747 5.230 4.550 -0.111 0.000 0.340 27 Y C 0.736 176.629 175.900 -0.012 0.000 0.997 27 Y CA -0.436 57.673 58.100 0.015 0.000 1.149 27 Y CB 1.577 40.029 38.460 -0.013 0.000 1.171 27 Y HN 0.649 nan 8.280 nan 0.000 0.494 28 G N 0.792 109.694 108.800 0.170 0.000 2.634 28 G HA2 0.632 4.526 3.960 -0.110 0.000 0.309 28 G HA3 0.632 4.526 3.960 -0.110 0.000 0.309 28 G C -2.108 173.015 174.900 0.372 0.000 1.299 28 G CA -0.820 44.435 45.100 0.259 0.000 0.798 28 G HN 0.346 nan 8.290 nan 0.000 0.490 29 V N 0.703 120.803 119.914 0.311 0.000 2.668 29 V HA 0.595 4.649 4.120 -0.110 0.000 0.304 29 V C 0.548 176.777 176.094 0.225 0.000 1.071 29 V CA -0.564 61.903 62.300 0.279 0.000 0.894 29 V CB 1.065 32.991 31.823 0.172 0.000 1.008 29 V HN 1.155 nan 8.190 nan 0.000 0.425 30 V N 2.028 122.061 119.914 0.198 0.000 3.513 30 V HA 1.132 5.186 4.120 -0.110 0.000 0.297 30 V C 0.529 176.676 176.094 0.088 0.000 1.058 30 V CA 0.310 62.675 62.300 0.108 0.000 1.003 30 V CB 1.211 33.042 31.823 0.012 0.000 1.236 30 V HN 1.786 nan 8.190 nan 0.000 0.436 31 G N -0.898 107.942 108.800 0.067 0.000 2.369 31 G HA2 0.160 4.054 3.960 -0.110 0.000 0.307 31 G HA3 0.160 4.054 3.960 -0.110 0.000 0.307 31 G C -0.952 173.994 174.900 0.078 0.000 1.327 31 G CA -0.628 44.517 45.100 0.075 0.000 0.963 31 G HN 0.996 nan 8.290 nan 0.000 0.590 32 I N 1.895 122.522 120.570 0.094 0.000 2.845 32 I HA 0.135 4.239 4.170 -0.110 0.000 0.296 32 I C -1.023 175.169 176.117 0.125 0.000 1.216 32 I CA -0.647 60.702 61.300 0.081 0.000 1.438 32 I CB 1.096 39.125 38.000 0.049 0.000 1.342 32 I HN 0.347 nan 8.210 nan 0.000 0.577 33 P HA 0.054 nan 4.420 nan 0.000 0.269 33 P C 0.663 177.984 177.300 0.035 0.000 1.478 33 P CA 0.161 63.286 63.100 0.041 0.000 1.045 33 P CB 0.192 31.914 31.700 0.037 0.000 1.512 34 V N -4.651 115.291 119.914 0.047 0.000 3.621 34 V HA 0.128 4.182 4.120 -0.110 0.000 0.285 34 V C 1.696 177.792 176.094 0.004 0.000 1.346 34 V CA 0.635 62.957 62.300 0.036 0.000 1.104 34 V CB -1.320 30.542 31.823 0.065 0.000 0.913 34 V HN -0.131 nan 8.190 nan 0.000 0.432 35 T N 1.166 115.717 114.554 -0.005 0.000 2.720 35 T HA -0.170 4.114 4.350 -0.110 0.000 0.268 35 T C 1.537 176.200 174.700 -0.062 0.000 1.037 35 T CA 2.347 64.421 62.100 -0.042 0.000 1.144 35 T CB -0.370 68.483 68.868 -0.025 0.000 0.864 35 T HN 0.554 nan 8.240 nan 0.000 0.444 36 D N 0.631 121.010 120.400 -0.035 0.000 2.144 36 D HA -0.021 4.553 4.640 -0.110 0.000 0.200 36 D C 1.965 178.247 176.300 -0.030 0.000 0.978 36 D CA 0.637 54.618 54.000 -0.032 0.000 0.833 36 D CB -0.393 40.393 40.800 -0.024 0.000 0.961 36 D HN 0.331 nan 8.370 nan 0.000 0.470 37 M N 0.628 120.214 119.600 -0.024 0.000 2.082 37 M HA -0.245 4.168 4.480 -0.110 0.000 0.258 37 M C 1.989 178.273 176.300 -0.028 0.000 1.069 37 M CA 2.000 57.295 55.300 -0.009 0.000 1.102 37 M CB 0.074 32.680 32.600 0.009 0.000 1.336 37 M HN 0.013 nan 8.290 nan 0.000 0.404 38 A N 0.348 123.112 122.820 -0.094 0.000 1.898 38 A HA -0.156 4.098 4.320 -0.110 0.000 0.216 38 A C 2.103 179.560 177.584 -0.210 0.000 1.181 38 A CA 1.623 53.527 52.037 -0.221 0.000 0.620 38 A CB -0.695 17.991 19.000 -0.523 0.000 0.819 38 A HN 0.577 nan 8.150 nan 0.000 0.442 39 R N -1.536 118.868 120.500 -0.159 0.000 2.096 39 R HA -0.219 4.055 4.340 -0.110 0.000 0.240 39 R C 2.282 178.566 176.300 -0.028 0.000 1.139 39 R CA 1.976 58.025 56.100 -0.086 0.000 0.952 39 R CB -0.562 29.708 30.300 -0.050 0.000 0.854 39 R HN 0.798 nan 8.270 nan 0.000 0.436 40 H N 0.338 119.340 119.070 -0.114 0.000 2.363 40 H HA 0.068 4.558 4.556 -0.110 0.000 0.301 40 H C 1.815 177.085 175.328 -0.095 0.000 1.074 40 H CA 1.572 57.544 56.048 -0.126 0.000 1.354 40 H CB -0.179 29.441 29.762 -0.237 0.000 1.397 40 H HN 0.231 nan 8.280 nan 0.000 0.516 41 A N 0.524 123.228 122.820 -0.194 0.000 1.908 41 A HA -0.275 3.979 4.320 -0.110 0.000 0.218 41 A C 2.378 179.877 177.584 -0.142 0.000 1.181 41 A CA 1.991 53.918 52.037 -0.185 0.000 0.627 41 A CB -0.871 18.097 19.000 -0.052 0.000 0.818 41 A HN 0.681 nan 8.150 nan 0.000 0.445 42 Q N -0.694 119.056 119.800 -0.084 0.000 2.124 42 Q HA -0.115 4.159 4.340 -0.110 0.000 0.202 42 Q C 2.167 178.129 176.000 -0.064 0.000 0.977 42 Q CA 1.464 57.244 55.803 -0.038 0.000 0.850 42 Q CB -0.343 28.395 28.738 0.001 0.000 0.901 42 Q HN 0.618 nan 8.270 nan 0.000 0.429 43 A N 0.920 123.684 122.820 -0.093 0.000 1.933 43 A HA -0.159 4.095 4.320 -0.110 0.000 0.218 43 A C 1.625 179.142 177.584 -0.111 0.000 1.175 43 A CA 1.427 53.421 52.037 -0.073 0.000 0.628 43 A CB -0.303 18.681 19.000 -0.027 0.000 0.814 43 A HN 0.382 nan 8.150 nan 0.000 0.444 44 E N -1.212 118.859 120.200 -0.215 0.000 2.476 44 E HA 0.203 4.487 4.350 -0.110 0.000 0.191 44 E C 1.164 177.702 176.600 -0.102 0.000 1.064 44 E CA 0.639 56.931 56.400 -0.181 0.000 0.866 44 E CB -0.107 29.416 29.700 -0.296 0.000 0.952 44 E HN 0.797 nan 8.360 nan 0.000 0.492 45 G N 1.372 110.126 108.800 -0.077 0.000 2.176 45 G HA2 -0.256 3.638 3.960 -0.110 0.000 0.232 45 G HA3 -0.256 3.638 3.960 -0.110 0.000 0.232 45 G C 0.427 175.299 174.900 -0.047 0.000 0.986 45 G CA -0.136 44.935 45.100 -0.048 0.000 0.643 45 G HN 0.273 nan 8.290 nan 0.000 0.522 46 I N 1.435 121.970 120.570 -0.057 0.000 2.556 46 I HA 0.187 4.290 4.170 -0.110 0.000 0.284 46 I C 1.227 177.321 176.117 -0.038 0.000 1.114 46 I CA -0.438 60.833 61.300 -0.049 0.000 1.418 46 I CB 0.822 38.795 38.000 -0.045 0.000 1.394 46 I HN 0.166 nan 8.210 nan 0.000 0.552 47 R N 6.020 126.478 120.500 -0.071 0.000 2.316 47 R HA 0.095 4.369 4.340 -0.110 0.000 0.314 47 R C -1.236 174.993 176.300 -0.119 0.000 1.069 47 R CA -0.274 55.769 56.100 -0.095 0.000 0.959 47 R CB 0.421 30.630 30.300 -0.151 0.000 0.987 47 R HN 0.503 nan 8.270 nan 0.000 0.446 48 Y N 6.816 127.026 120.300 -0.149 0.000 2.353 48 Y HA 0.313 4.797 4.550 -0.109 0.000 0.340 48 Y C -0.694 175.095 175.900 -0.186 0.000 0.972 48 Y CA -0.981 57.045 58.100 -0.125 0.000 1.157 48 Y CB 0.827 39.271 38.460 -0.027 0.000 1.157 48 Y HN 0.420 nan 8.280 nan 0.000 0.495 49 I N 6.716 126.723 120.570 -0.939 0.000 2.328 49 I HA 0.349 4.453 4.170 -0.110 0.000 0.287 49 I C 0.606 176.343 176.117 -0.634 0.000 1.012 49 I CA -0.367 60.456 61.300 -0.795 0.000 1.195 49 I CB 0.727 38.386 38.000 -0.568 0.000 1.350 49 I HN 0.826 nan 8.210 nan 0.000 0.464 50 G N 5.803 114.479 108.800 -0.206 0.000 2.356 50 G HA2 0.620 4.514 3.960 -0.110 0.000 0.322 50 G HA3 0.620 4.514 3.960 -0.110 0.000 0.322 50 G C -1.020 173.933 174.900 0.087 0.000 1.125 50 G CA -0.197 44.990 45.100 0.146 0.000 0.885 50 G HN 0.281 nan 8.290 nan 0.000 0.467 51 F N 0.393 120.417 119.950 0.124 0.000 2.509 51 F HA 0.504 4.964 4.527 -0.111 0.000 0.334 51 F C 1.550 177.402 175.800 0.087 0.000 1.060 51 F CA -1.186 56.877 58.000 0.104 0.000 0.997 51 F CB 1.715 40.770 39.000 0.092 0.000 1.271 51 F HN 0.217 nan 8.300 nan 0.000 0.488 52 R N -0.186 120.468 120.500 0.256 0.000 2.236 52 R HA 0.030 4.304 4.340 -0.110 0.000 0.208 52 R C -0.094 176.345 176.300 0.232 0.000 1.036 52 R CA 0.673 56.879 56.100 0.176 0.000 1.001 52 R CB -0.773 29.586 30.300 0.100 0.000 0.896 52 R HN 0.518 nan 8.270 nan 0.000 0.464 53 H N -0.656 118.497 119.070 0.138 0.000 3.079 53 H HA 0.134 4.624 4.556 -0.110 0.000 0.356 53 H C -0.260 175.065 175.328 -0.005 0.000 1.221 53 H CA -0.283 55.795 56.048 0.049 0.000 1.185 53 H CB 1.673 31.447 29.762 0.019 0.000 1.882 53 H HN -0.229 nan 8.280 nan 0.000 0.543 54 E N 1.629 121.838 120.200 0.016 0.000 2.204 54 E HA -0.170 4.113 4.350 -0.110 0.000 0.194 54 E C 2.066 178.586 176.600 -0.135 0.000 0.989 54 E CA 1.378 57.745 56.400 -0.054 0.000 0.824 54 E CB 0.150 29.793 29.700 -0.096 0.000 0.756 54 E HN 0.656 nan 8.360 nan 0.000 0.477 55 Q N 0.051 119.859 119.800 0.012 0.000 2.119 55 Q HA -0.090 4.184 4.340 -0.110 0.000 0.201 55 Q C 1.825 177.433 176.000 -0.654 0.000 0.972 55 Q CA 1.677 57.243 55.803 -0.395 0.000 0.847 55 Q CB -0.252 28.272 28.738 -0.356 0.000 0.903 55 Q HN 0.051 nan 8.270 nan 0.000 0.433 56 S N 1.060 116.583 115.700 -0.296 0.000 2.383 56 S HA -0.044 4.360 4.470 -0.110 0.000 0.227 56 S C 2.096 176.298 174.600 -0.664 0.000 1.026 56 S CA 0.912 58.990 58.200 -0.204 0.000 0.981 56 S CB -0.335 62.929 63.200 0.107 0.000 0.818 56 S HN 0.608 nan 8.310 nan 0.000 0.472 57 A N 1.392 123.568 122.820 -1.073 0.000 1.908 57 A HA 0.016 4.270 4.320 -0.110 0.000 0.218 57 A C 2.286 179.479 177.584 -0.651 0.000 1.181 57 A CA 1.795 52.979 52.037 -1.422 0.000 0.627 57 A CB -1.299 17.213 19.000 -0.814 0.000 0.818 57 A HN 0.525 nan 8.150 nan 0.000 0.445 58 G N -1.964 106.566 108.800 -0.450 0.000 2.403 58 G HA2 -0.104 3.790 3.960 -0.110 0.000 0.216 58 G HA3 -0.104 3.790 3.960 -0.110 0.000 0.216 58 G C 1.408 176.212 174.900 -0.160 0.000 1.154 58 G CA 1.011 45.943 45.100 -0.280 0.000 0.784 58 G HN 0.493 nan 8.290 nan 0.000 0.538 59 Y N 1.365 121.587 120.300 -0.130 0.000 2.242 59 Y HA 0.087 4.571 4.550 -0.110 0.000 0.291 59 Y C 3.075 179.020 175.900 0.076 0.000 1.137 59 Y CA 0.144 58.261 58.100 0.029 0.000 1.181 59 Y CB -0.896 37.491 38.460 -0.121 0.000 0.989 59 Y HN 0.257 nan 8.280 nan 0.000 0.527 60 A N 0.109 122.890 122.820 -0.065 0.000 1.902 60 A HA -0.097 4.157 4.320 -0.110 0.000 0.217 60 A C 2.527 179.762 177.584 -0.581 0.000 1.181 60 A CA 1.854 53.686 52.037 -0.340 0.000 0.623 60 A CB -1.200 17.468 19.000 -0.554 0.000 0.818 60 A HN 0.377 nan 8.150 nan 0.000 0.443 61 A N -0.023 122.510 122.820 -0.478 0.000 1.883 61 A HA 0.091 4.345 4.320 -0.110 0.000 0.217 61 A C 2.525 180.101 177.584 -0.013 0.000 1.186 61 A CA 2.386 54.325 52.037 -0.163 0.000 0.624 61 A CB -1.103 17.918 19.000 0.033 0.000 0.822 61 A HN 1.112 nan 8.150 nan 0.000 0.444 62 A N -0.439 122.422 122.820 0.067 0.000 1.930 62 A HA 0.225 4.479 4.320 -0.110 0.000 0.217 62 A C 2.485 180.067 177.584 -0.004 0.000 1.175 62 A CA 1.918 54.059 52.037 0.173 0.000 0.627 62 A CB -0.956 18.264 19.000 0.366 0.000 0.815 62 A HN 1.059 nan 8.150 nan 0.000 0.443 63 A N -0.466 122.267 122.820 -0.144 0.000 1.883 63 A HA -0.153 4.101 4.320 -0.110 0.000 0.217 63 A C 2.512 180.000 177.584 -0.159 0.000 1.186 63 A CA 2.304 54.121 52.037 -0.368 0.000 0.624 63 A CB -1.076 17.692 19.000 -0.386 0.000 0.822 63 A HN 0.637 nan 8.150 nan 0.000 0.444 64 S N -0.574 115.068 115.700 -0.096 0.000 2.368 64 S HA -0.048 4.356 4.470 -0.110 0.000 0.225 64 S C 2.073 176.688 174.600 0.024 0.000 1.030 64 S CA 1.864 60.056 58.200 -0.012 0.000 0.999 64 S CB -0.828 62.416 63.200 0.074 0.000 0.844 64 S HN 0.724 nan 8.310 nan 0.000 0.459 65 G N 0.445 109.280 108.800 0.058 0.000 2.446 65 G HA2 -0.217 3.677 3.960 -0.110 0.000 0.217 65 G HA3 -0.217 3.677 3.960 -0.110 0.000 0.217 65 G C 1.287 176.289 174.900 0.169 0.000 1.168 65 G CA 0.996 46.169 45.100 0.123 0.000 0.771 65 G HN 0.604 nan 8.290 nan 0.000 0.551 66 F N 1.197 121.066 119.950 -0.135 0.000 2.171 66 F HA 0.050 4.509 4.527 -0.113 0.000 0.300 66 F C 2.293 178.053 175.800 -0.067 0.000 1.090 66 F CA 1.092 58.995 58.000 -0.160 0.000 1.293 66 F CB -0.098 38.321 39.000 -0.968 0.000 1.013 66 F HN 0.056 nan 8.300 nan 0.000 0.486 67 L N -0.379 120.715 121.223 -0.215 0.000 2.179 67 L HA -0.091 4.183 4.340 -0.110 0.000 0.208 67 L C 2.220 178.945 176.870 -0.241 0.000 1.096 67 L CA 1.680 56.360 54.840 -0.267 0.000 0.779 67 L CB -0.792 41.228 42.059 -0.065 0.000 0.922 67 L HN 0.371 nan 8.230 nan 0.000 0.443 68 T N -5.861 108.601 114.554 -0.154 0.000 2.959 68 T HA 0.093 4.377 4.350 -0.110 0.000 0.254 68 T C 0.941 175.558 174.700 -0.137 0.000 1.003 68 T CA -0.122 61.905 62.100 -0.121 0.000 0.950 68 T CB 0.495 69.336 68.868 -0.045 0.000 1.090 68 T HN 0.292 nan 8.240 nan 0.000 0.503 69 Q N -0.093 119.642 119.800 -0.108 0.000 2.416 69 Q HA -0.207 4.067 4.340 -0.110 0.000 0.235 69 Q C -0.073 175.972 176.000 0.075 0.000 0.773 69 Q CA 1.275 57.065 55.803 -0.023 0.000 1.286 69 Q CB -1.615 26.974 28.738 -0.249 0.000 1.556 69 Q HN 0.743 nan 8.270 nan 0.000 0.650 70 K N 1.841 122.278 120.400 0.062 0.000 2.274 70 K HA 0.385 4.639 4.320 -0.110 0.000 0.262 70 K C -2.502 174.158 176.600 0.100 0.000 0.961 70 K CA -2.187 54.141 56.287 0.069 0.000 0.833 70 K CB 1.395 33.917 32.500 0.036 0.000 1.102 70 K HN -0.228 nan 8.250 nan 0.000 0.436 71 P HA 0.010 nan 4.420 nan 0.000 0.262 71 P C -0.039 177.335 177.300 0.123 0.000 1.199 71 P CA 0.021 63.194 63.100 0.121 0.000 0.763 71 P CB 0.715 32.482 31.700 0.111 0.000 0.790 72 G N 4.367 113.251 108.800 0.140 0.000 2.441 72 G HA2 0.306 4.200 3.960 -0.110 0.000 0.243 72 G HA3 0.306 4.200 3.960 -0.110 0.000 0.243 72 G C -0.122 174.886 174.900 0.179 0.000 1.281 72 G CA -0.438 44.772 45.100 0.182 0.000 0.854 72 G HN 0.426 nan 8.290 nan 0.000 0.560 73 I N 1.265 121.965 120.570 0.215 0.000 2.330 73 I HA 0.228 4.332 4.170 -0.110 0.000 0.289 73 I C 0.051 176.295 176.117 0.212 0.000 1.001 73 I CA -1.010 60.392 61.300 0.170 0.000 1.193 73 I CB 0.781 38.847 38.000 0.109 0.000 1.345 73 I HN 0.359 nan 8.210 nan 0.000 0.461 74 C N 8.296 127.692 119.300 0.160 0.000 2.303 74 C HA 0.660 5.053 4.460 -0.110 0.000 0.326 74 C C -0.328 174.746 174.990 0.139 0.000 1.285 74 C CA -0.511 58.586 59.018 0.131 0.000 1.675 74 C CB 0.581 28.353 27.740 0.052 0.000 2.289 74 C HN 0.657 nan 8.230 nan 0.000 0.512 75 L N 6.949 128.268 121.223 0.160 0.000 2.296 75 L HA 0.791 5.064 4.340 -0.110 0.000 0.286 75 L C 0.394 177.369 176.870 0.174 0.000 1.023 75 L CA 0.659 55.608 54.840 0.180 0.000 0.812 75 L CB 1.744 43.941 42.059 0.229 0.000 1.223 75 L HN 0.943 nan 8.230 nan 0.000 0.421 76 T N 2.013 116.670 114.554 0.172 0.000 2.901 76 T HA 0.709 4.993 4.350 -0.110 0.000 0.293 76 T C 0.287 175.087 174.700 0.167 0.000 1.084 76 T CA -0.187 62.008 62.100 0.157 0.000 1.008 76 T CB 1.128 70.082 68.868 0.143 0.000 1.170 76 T HN 0.645 nan 8.240 nan 0.000 0.509 77 V N 0.758 120.758 119.914 0.144 0.000 3.851 77 V HA 0.577 4.630 4.120 -0.110 0.000 0.268 77 V C 1.051 177.243 176.094 0.163 0.000 0.933 77 V CA 0.160 62.544 62.300 0.141 0.000 0.934 77 V CB -0.551 31.345 31.823 0.121 0.000 1.231 77 V HN 1.232 nan 8.190 nan 0.000 0.412 78 S N 0.098 115.878 115.700 0.134 0.000 2.397 78 S HA 0.572 4.976 4.470 -0.110 0.000 0.261 78 S C 1.712 176.371 174.600 0.097 0.000 1.187 78 S CA 0.006 58.267 58.200 0.102 0.000 1.023 78 S CB -0.296 62.950 63.200 0.076 0.000 1.103 78 S HN 1.591 nan 8.310 nan 0.000 0.474 79 A N 2.759 125.598 122.820 0.031 0.000 1.893 79 A HA -0.159 4.095 4.320 -0.110 0.000 0.222 79 A C 0.219 177.871 177.584 0.113 0.000 1.309 79 A CA 2.463 54.542 52.037 0.069 0.000 0.681 79 A CB -2.467 16.523 19.000 -0.016 0.000 0.842 79 A HN 0.761 nan 8.150 nan 0.000 0.468 80 P HA -0.052 nan 4.420 nan 0.000 0.217 80 P C 1.720 179.010 177.300 -0.017 0.000 1.151 80 P CA 1.737 64.832 63.100 -0.008 0.000 0.828 80 P CB -0.529 31.141 31.700 -0.049 0.000 0.788 81 G N -0.072 108.735 108.800 0.012 0.000 2.402 81 G HA2 -0.277 3.617 3.960 -0.110 0.000 0.216 81 G HA3 -0.277 3.617 3.960 -0.110 0.000 0.216 81 G C 1.420 176.332 174.900 0.020 0.000 1.162 81 G CA 0.454 45.555 45.100 0.002 0.000 0.777 81 G HN 0.209 nan 8.290 nan 0.000 0.539 82 F N 1.271 121.197 119.950 -0.040 0.000 2.069 82 F HA -0.051 4.410 4.527 -0.110 0.000 0.298 82 F C 2.360 178.102 175.800 -0.097 0.000 1.113 82 F CA 1.419 59.389 58.000 -0.050 0.000 1.214 82 F CB -0.329 38.645 39.000 -0.044 0.000 0.978 82 F HN 0.053 nan 8.300 nan 0.000 0.474 83 L N 0.243 121.310 121.223 -0.260 0.000 2.046 83 L HA -0.254 4.020 4.340 -0.110 0.000 0.208 83 L C 2.327 178.992 176.870 -0.340 0.000 1.077 83 L CA 1.276 55.882 54.840 -0.389 0.000 0.747 83 L CB -0.860 41.142 42.059 -0.095 0.000 0.896 83 L HN 0.217 nan 8.230 nan 0.000 0.432 84 N N 0.494 119.062 118.700 -0.219 0.000 2.036 84 N HA -0.167 4.507 4.740 -0.110 0.000 0.195 84 N C 1.793 177.173 175.510 -0.218 0.000 1.037 84 N CA 1.744 54.699 53.050 -0.159 0.000 0.855 84 N CB -0.785 37.574 38.487 -0.214 0.000 1.033 84 N HN 0.346 nan 8.380 nan 0.000 0.423 85 G N 0.851 109.495 108.800 -0.259 0.000 2.432 85 G HA2 -0.182 3.712 3.960 -0.110 0.000 0.219 85 G HA3 -0.182 3.712 3.960 -0.110 0.000 0.219 85 G C 1.557 176.249 174.900 -0.346 0.000 1.135 85 G CA 0.431 45.372 45.100 -0.265 0.000 0.767 85 G HN 0.270 nan 8.290 nan 0.000 0.550 86 L N 1.919 122.823 121.223 -0.531 0.000 2.131 86 L HA -0.029 4.245 4.340 -0.110 0.000 0.210 86 L C 3.068 179.700 176.870 -0.397 0.000 1.092 86 L CA 2.555 57.051 54.840 -0.574 0.000 0.759 86 L CB -0.898 40.616 42.059 -0.908 0.000 0.903 86 L HN 0.350 nan 8.230 nan 0.000 0.435 87 T N -3.318 111.031 114.554 -0.342 0.000 2.833 87 T HA -0.112 4.172 4.350 -0.110 0.000 0.269 87 T C 1.842 176.470 174.700 -0.121 0.000 1.054 87 T CA 1.041 63.006 62.100 -0.226 0.000 1.135 87 T CB -0.752 68.020 68.868 -0.159 0.000 0.869 87 T HN 0.353 nan 8.240 nan 0.000 0.466 88 A N 0.943 123.612 122.820 -0.251 0.000 1.970 88 A HA 0.332 4.586 4.320 -0.110 0.000 0.216 88 A C 2.243 179.795 177.584 -0.053 0.000 1.170 88 A CA 0.875 52.761 52.037 -0.252 0.000 0.645 88 A CB -0.734 17.863 19.000 -0.672 0.000 0.816 88 A HN 0.434 nan 8.150 nan 0.000 0.447 89 L N 0.073 121.239 121.223 -0.095 0.000 2.017 89 L HA -0.108 4.166 4.340 -0.110 0.000 0.208 89 L C 2.721 179.592 176.870 0.002 0.000 1.073 89 L CA 2.114 56.939 54.840 -0.025 0.000 0.745 89 L CB -0.777 41.263 42.059 -0.032 0.000 0.894 89 L HN 0.364 nan 8.230 nan 0.000 0.432 90 A N -0.457 122.358 122.820 -0.009 0.000 1.884 90 A HA -0.360 3.894 4.320 -0.110 0.000 0.219 90 A C 2.317 179.838 177.584 -0.105 0.000 1.197 90 A CA 2.410 54.467 52.037 0.032 0.000 0.637 90 A CB -1.225 17.833 19.000 0.097 0.000 0.827 90 A HN 0.703 nan 8.150 nan 0.000 0.450 91 N N -0.138 118.579 118.700 0.028 0.000 2.166 91 N HA -0.131 4.542 4.740 -0.110 0.000 0.186 91 N C 1.941 177.376 175.510 -0.125 0.000 1.019 91 N CA 1.305 54.346 53.050 -0.014 0.000 0.856 91 N CB -0.200 38.442 38.487 0.258 0.000 0.993 91 N HN 0.436 nan 8.380 nan 0.000 0.426 92 A N 0.227 123.035 122.820 -0.018 0.000 1.902 92 A HA -0.097 4.157 4.320 -0.110 0.000 0.217 92 A C 2.301 179.775 177.584 -0.183 0.000 1.181 92 A CA 1.851 53.861 52.037 -0.045 0.000 0.623 92 A CB -0.979 18.091 19.000 0.117 0.000 0.818 92 A HN 0.359 nan 8.150 nan 0.000 0.443 93 T N -0.438 114.023 114.554 -0.155 0.000 2.821 93 T HA -0.095 4.189 4.350 -0.110 0.000 0.267 93 T C 1.859 176.387 174.700 -0.286 0.000 1.046 93 T CA 1.473 63.471 62.100 -0.170 0.000 1.139 93 T CB -0.342 68.460 68.868 -0.110 0.000 0.871 93 T HN 0.147 nan 8.240 nan 0.000 0.454 94 V N 2.058 121.714 119.914 -0.430 0.000 2.343 94 V HA -0.153 3.901 4.120 -0.110 0.000 0.247 94 V C 2.008 177.812 176.094 -0.483 0.000 1.051 94 V CA 1.726 63.692 62.300 -0.556 0.000 1.036 94 V CB -0.615 30.585 31.823 -1.038 0.000 0.654 94 V HN 0.473 nan 8.190 nan 0.000 0.451 95 N N -0.212 118.133 118.700 -0.591 0.000 2.463 95 N HA 0.178 4.852 4.740 -0.110 0.000 0.181 95 N C 1.151 176.198 175.510 -0.772 0.000 1.078 95 N CA 0.812 53.378 53.050 -0.807 0.000 0.902 95 N CB 0.367 37.999 38.487 -1.425 0.000 0.970 95 N HN 0.541 nan 8.380 nan 0.000 0.451 96 G N -0.037 108.458 108.800 -0.509 0.000 2.182 96 G HA2 -0.233 3.661 3.960 -0.110 0.000 0.248 96 G HA3 -0.233 3.661 3.960 -0.110 0.000 0.248 96 G C -0.651 174.181 174.900 -0.115 0.000 1.042 96 G CA -0.410 44.520 45.100 -0.283 0.000 0.775 96 G HN 0.140 nan 8.290 nan 0.000 0.501 97 F N 1.038 120.917 119.950 -0.119 0.000 2.420 97 F HA 0.528 4.990 4.527 -0.109 0.000 0.342 97 F C -1.511 174.274 175.800 -0.026 0.000 1.113 97 F CA -3.852 54.115 58.000 -0.055 0.000 1.059 97 F CB 1.579 40.591 39.000 0.019 0.000 1.128 97 F HN -0.083 nan 8.300 nan 0.000 0.475 98 P HA 0.402 nan 4.420 nan 0.000 0.281 98 P C -0.876 176.518 177.300 0.157 0.000 1.252 98 P CA -0.241 62.944 63.100 0.142 0.000 0.778 98 P CB 1.484 33.278 31.700 0.156 0.000 0.895 99 M N 1.726 121.406 119.600 0.133 0.000 2.643 99 M HA 0.594 5.008 4.480 -0.110 0.000 0.276 99 M C -1.945 174.430 176.300 0.126 0.000 1.200 99 M CA -0.923 54.456 55.300 0.131 0.000 0.863 99 M CB 1.863 34.541 32.600 0.130 0.000 1.711 99 M HN -0.019 nan 8.290 nan 0.000 0.492 100 I N 2.319 122.966 120.570 0.129 0.000 2.447 100 I HA 0.485 4.588 4.170 -0.110 0.000 0.287 100 I C -0.942 175.261 176.117 0.145 0.000 1.023 100 I CA -0.589 60.793 61.300 0.136 0.000 1.083 100 I CB 2.174 40.248 38.000 0.122 0.000 1.245 100 I HN 0.836 nan 8.210 nan 0.000 0.434 101 M N 7.584 127.294 119.600 0.183 0.000 2.113 101 M HA 0.551 4.965 4.480 -0.110 0.000 0.352 101 M C -1.372 175.071 176.300 0.238 0.000 1.170 101 M CA -0.211 55.220 55.300 0.218 0.000 1.053 101 M CB 0.768 33.515 32.600 0.245 0.000 1.601 101 M HN 0.483 nan 8.290 nan 0.000 0.459 102 I N 4.098 124.777 120.570 0.183 0.000 2.330 102 I HA 0.324 4.428 4.170 -0.110 0.000 0.289 102 I C -0.572 175.664 176.117 0.198 0.000 1.001 102 I CA -0.336 61.038 61.300 0.123 0.000 1.193 102 I CB 1.761 39.815 38.000 0.090 0.000 1.345 102 I HN 0.625 nan 8.210 nan 0.000 0.461 103 S N 3.751 119.602 115.700 0.252 0.000 2.500 103 S HA 0.569 4.973 4.470 -0.110 0.000 0.301 103 S C 0.273 174.983 174.600 0.183 0.000 1.092 103 S CA -0.731 57.655 58.200 0.309 0.000 1.030 103 S CB 1.895 65.447 63.200 0.586 0.000 1.031 103 S HN 0.784 nan 8.310 nan 0.000 0.483 104 G N 1.893 110.781 108.800 0.148 0.000 2.491 104 G HA2 0.452 4.346 3.960 -0.110 0.000 0.242 104 G HA3 0.452 4.346 3.960 -0.110 0.000 0.242 104 G C 0.034 174.995 174.900 0.102 0.000 1.266 104 G CA -0.195 44.968 45.100 0.105 0.000 0.844 104 G HN 0.795 nan 8.290 nan 0.000 0.571 105 S N 0.134 115.875 115.700 0.068 0.000 2.732 105 S HA 0.790 5.193 4.470 -0.110 0.000 0.293 105 S C 0.245 174.880 174.600 0.059 0.000 1.159 105 S CA -0.570 57.657 58.200 0.045 0.000 0.847 105 S CB 1.745 64.950 63.200 0.008 0.000 1.169 105 S HN 0.589 nan 8.310 nan 0.000 0.501 106 S N 0.400 116.135 115.700 0.059 0.000 2.307 106 S HA 0.382 4.786 4.470 -0.110 0.000 0.252 106 S C -0.442 174.187 174.600 0.047 0.000 1.204 106 S CA -0.411 57.838 58.200 0.081 0.000 1.018 106 S CB -0.246 63.022 63.200 0.114 0.000 1.077 106 S HN 0.862 nan 8.310 nan 0.000 0.454 107 D N 0.712 121.139 120.400 0.045 0.000 2.325 107 D HA 0.163 4.737 4.640 -0.110 0.000 0.251 107 D C 0.979 177.291 176.300 0.021 0.000 1.196 107 D CA -0.219 53.798 54.000 0.028 0.000 0.866 107 D CB 0.569 41.385 40.800 0.026 0.000 1.101 107 D HN 0.196 nan 8.370 nan 0.000 0.476 108 R N 3.104 123.614 120.500 0.016 0.000 2.117 108 R HA -0.157 4.116 4.340 -0.110 0.000 0.243 108 R C 1.619 177.926 176.300 0.011 0.000 1.143 108 R CA 1.357 57.465 56.100 0.012 0.000 0.968 108 R CB -0.567 29.740 30.300 0.012 0.000 0.863 108 R HN 0.551 nan 8.270 nan 0.000 0.444 109 A N 0.626 123.453 122.820 0.012 0.000 1.929 109 A HA -0.035 4.219 4.320 -0.110 0.000 0.216 109 A C 2.235 179.826 177.584 0.011 0.000 1.176 109 A CA 0.822 52.865 52.037 0.010 0.000 0.628 109 A CB -0.246 18.759 19.000 0.009 0.000 0.816 109 A HN 0.174 nan 8.150 nan 0.000 0.444 110 I N -0.603 119.976 120.570 0.015 0.000 2.333 110 I HA -0.135 3.969 4.170 -0.110 0.000 0.246 110 I C 2.217 178.343 176.117 0.015 0.000 1.106 110 I CA 0.717 62.028 61.300 0.017 0.000 1.411 110 I CB -0.196 37.818 38.000 0.024 0.000 1.082 110 I HN 0.115 nan 8.210 nan 0.000 0.420 111 V N 0.612 120.535 119.914 0.014 0.000 2.358 111 V HA -0.262 3.792 4.120 -0.110 0.000 0.246 111 V C 1.996 178.093 176.094 0.005 0.000 1.047 111 V CA 1.804 64.109 62.300 0.008 0.000 1.035 111 V CB -0.650 31.175 31.823 0.003 0.000 0.658 111 V HN 0.364 nan 8.190 nan 0.000 0.452 112 D N 0.108 120.511 120.400 0.006 0.000 2.221 112 D HA -0.103 4.471 4.640 -0.110 0.000 0.204 112 D C 1.729 178.032 176.300 0.006 0.000 0.982 112 D CA 1.248 55.252 54.000 0.006 0.000 0.857 112 D CB -0.031 40.773 40.800 0.007 0.000 0.934 112 D HN 0.371 nan 8.370 nan 0.000 0.475 113 L N -0.361 120.866 121.223 0.007 0.000 2.640 113 L HA 0.155 4.429 4.340 -0.110 0.000 0.230 113 L C 0.194 177.068 176.870 0.007 0.000 1.123 113 L CA 0.026 54.870 54.840 0.007 0.000 0.900 113 L CB 0.134 42.197 42.059 0.007 0.000 1.146 113 L HN -0.103 nan 8.230 nan 0.000 0.484 114 Q N 0.344 120.148 119.800 0.007 0.000 2.478 114 Q HA -0.273 4.001 4.340 -0.110 0.000 0.286 114 Q C 0.600 176.604 176.000 0.008 0.000 1.299 114 Q CA 0.419 56.226 55.803 0.006 0.000 0.826 114 Q CB -1.357 27.384 28.738 0.005 0.000 1.199 114 Q HN 0.603 nan 8.270 nan 0.000 0.451 115 Q N -0.610 119.196 119.800 0.011 0.000 2.403 115 Q HA 0.160 4.434 4.340 -0.110 0.000 0.203 115 Q C 1.071 177.080 176.000 0.015 0.000 0.932 115 Q CA 0.526 56.336 55.803 0.013 0.000 0.945 115 Q CB 0.614 29.361 28.738 0.014 0.000 1.045 115 Q HN 0.623 nan 8.270 nan 0.000 0.511 116 G N 2.376 111.184 108.800 0.014 0.000 2.291 116 G HA2 -0.219 3.675 3.960 -0.110 0.000 0.271 116 G HA3 -0.219 3.675 3.960 -0.110 0.000 0.271 116 G C -0.353 174.565 174.900 0.029 0.000 1.099 116 G CA 0.094 45.203 45.100 0.015 0.000 0.919 116 G HN 0.338 nan 8.290 nan 0.000 0.496 117 D N -0.991 119.431 120.400 0.037 0.000 2.364 117 D HA 0.161 4.735 4.640 -0.110 0.000 0.236 117 D C 0.918 177.276 176.300 0.097 0.000 1.221 117 D CA -0.192 53.850 54.000 0.070 0.000 0.891 117 D CB 0.227 41.066 40.800 0.065 0.000 1.190 117 D HN 0.350 nan 8.370 nan 0.000 0.449 118 Y N 1.730 122.032 120.300 0.004 0.000 2.805 118 Y HA -0.059 4.425 4.550 -0.110 0.000 0.331 118 Y C 0.750 176.654 175.900 0.006 0.000 1.241 118 Y CA 0.694 58.797 58.100 0.006 0.000 1.546 118 Y CB -0.022 38.443 38.460 0.007 0.000 1.248 118 Y HN 0.576 nan 8.280 nan 0.000 0.559 119 E N 2.749 122.707 120.200 -0.403 0.000 2.228 119 E HA -0.354 3.930 4.350 -0.110 0.000 0.213 119 E C -0.481 176.061 176.600 -0.096 0.000 1.282 119 E CA 0.916 57.138 56.400 -0.297 0.000 0.707 119 E CB -0.822 28.636 29.700 -0.404 0.000 1.150 119 E HN 0.714 nan 8.360 nan 0.000 0.362 120 E N 1.298 121.460 120.200 -0.063 0.000 2.259 120 E HA 0.424 4.708 4.350 -0.110 0.000 0.281 120 E C -0.789 175.790 176.600 -0.036 0.000 1.037 120 E CA -0.521 55.862 56.400 -0.028 0.000 0.854 120 E CB 0.696 30.390 29.700 -0.010 0.000 1.051 120 E HN 0.198 nan 8.360 nan 0.000 0.409 121 L N 4.386 125.580 121.223 -0.049 0.000 2.781 121 L HA 0.165 4.439 4.340 -0.110 0.000 0.256 121 L C -1.679 175.133 176.870 -0.096 0.000 0.930 121 L CA -0.575 54.229 54.840 -0.061 0.000 0.967 121 L CB 1.950 43.967 42.059 -0.070 0.000 1.551 121 L HN 0.548 nan 8.230 nan 0.000 0.445 122 D N 3.344 123.703 120.400 -0.068 0.000 2.441 122 D HA 0.093 4.667 4.640 -0.110 0.000 0.243 122 D C 0.773 176.986 176.300 -0.146 0.000 1.257 122 D CA 0.333 54.290 54.000 -0.072 0.000 1.027 122 D CB 0.739 41.524 40.800 -0.027 0.000 1.084 122 D HN 0.690 nan 8.370 nan 0.000 0.514 123 Q N 2.335 121.950 119.800 -0.309 0.000 2.170 123 Q HA -0.175 4.099 4.340 -0.110 0.000 0.203 123 Q C 1.932 177.716 176.000 -0.359 0.000 0.976 123 Q CA 0.972 56.297 55.803 -0.796 0.000 0.858 123 Q CB 0.148 28.171 28.738 -1.192 0.000 0.907 123 Q HN 0.589 nan 8.270 nan 0.000 0.433 124 M N 0.743 120.363 119.600 0.033 0.000 2.099 124 M HA -0.168 4.246 4.480 -0.110 0.000 0.262 124 M C 1.348 177.716 176.300 0.112 0.000 1.067 124 M CA 1.445 56.883 55.300 0.231 0.000 1.124 124 M CB 0.004 32.710 32.600 0.177 0.000 1.353 124 M HN 0.172 nan 8.290 nan 0.000 0.410 125 N N 0.859 119.587 118.700 0.047 0.000 2.244 125 N HA -0.086 4.588 4.740 -0.110 0.000 0.183 125 N C 1.721 177.266 175.510 0.058 0.000 1.016 125 N CA 1.445 54.517 53.050 0.038 0.000 0.866 125 N CB -0.338 38.161 38.487 0.019 0.000 0.980 125 N HN 0.456 nan 8.380 nan 0.000 0.430 126 A N 1.225 124.092 122.820 0.079 0.000 1.940 126 A HA -0.024 4.230 4.320 -0.110 0.000 0.219 126 A C 2.330 180.080 177.584 0.277 0.000 1.176 126 A CA 1.890 54.042 52.037 0.191 0.000 0.631 126 A CB -0.538 18.637 19.000 0.291 0.000 0.814 126 A HN 0.335 nan 8.150 nan 0.000 0.446 127 A N -0.953 122.011 122.820 0.239 0.000 2.072 127 A HA 0.045 4.299 4.320 -0.110 0.000 0.216 127 A C 1.972 179.640 177.584 0.140 0.000 1.156 127 A CA 1.364 53.525 52.037 0.207 0.000 0.701 127 A CB -0.302 18.719 19.000 0.034 0.000 0.816 127 A HN 0.505 nan 8.150 nan 0.000 0.458 128 K N -0.064 120.374 120.400 0.062 0.000 2.059 128 K HA -0.168 4.086 4.320 -0.110 0.000 0.212 128 K C -0.948 175.582 176.600 -0.116 0.000 1.050 128 K CA 2.104 58.378 56.287 -0.021 0.000 0.927 128 K CB -0.858 31.622 32.500 -0.034 0.000 0.714 128 K HN 0.373 nan 8.250 nan 0.000 0.447 129 P HA -0.116 nan 4.420 nan 0.000 0.226 129 P C 0.133 177.095 177.300 -0.563 0.000 1.153 129 P CA 1.171 63.974 63.100 -0.495 0.000 0.777 129 P CB 0.108 31.329 31.700 -0.799 0.000 0.794 130 Y N -1.229 119.070 120.300 -0.002 0.000 2.467 130 Y HA 0.553 5.036 4.550 -0.110 0.000 0.250 130 Y C 1.020 176.898 175.900 -0.036 0.000 1.155 130 Y CA -0.604 57.487 58.100 -0.015 0.000 1.249 130 Y CB -0.004 38.450 38.460 -0.010 0.000 1.146 130 Y HN -0.147 nan 8.280 nan 0.000 0.524 131 A N -0.353 122.498 122.820 0.052 0.000 2.498 131 A HA 0.478 4.731 4.320 -0.110 0.000 0.298 131 A C 0.676 178.251 177.584 -0.015 0.000 1.075 131 A CA -0.784 51.277 52.037 0.041 0.000 0.714 131 A CB 1.485 20.537 19.000 0.087 0.000 1.299 131 A HN 0.146 nan 8.150 nan 0.000 0.407 132 K N 0.067 120.458 120.400 -0.015 0.000 2.097 132 K HA 0.129 4.383 4.320 -0.110 0.000 0.206 132 K C 0.688 177.248 176.600 -0.067 0.000 1.049 132 K CA 1.714 57.983 56.287 -0.029 0.000 0.933 132 K CB -0.033 32.466 32.500 -0.002 0.000 0.717 132 K HN 0.832 nan 8.250 nan 0.000 0.442 133 A N 0.018 122.768 122.820 -0.118 0.000 2.594 133 A HA 0.693 4.947 4.320 -0.110 0.000 0.295 133 A C -1.799 175.555 177.584 -0.384 0.000 1.071 133 A CA -0.665 51.170 52.037 -0.337 0.000 0.685 133 A CB 1.850 20.527 19.000 -0.538 0.000 1.285 133 A HN 0.081 nan 8.150 nan 0.000 0.405 134 A N 0.938 123.477 122.820 -0.468 0.000 2.335 134 A HA 0.820 5.074 4.320 -0.110 0.000 0.304 134 A C -1.365 175.974 177.584 -0.409 0.000 1.118 134 A CA -0.298 51.617 52.037 -0.204 0.000 0.757 134 A CB 0.293 19.356 19.000 0.104 0.000 1.188 134 A HN 0.789 nan 8.150 nan 0.000 0.460 135 F N 0.706 120.667 119.950 0.017 0.000 2.522 135 F HA 0.783 5.243 4.527 -0.111 0.000 0.324 135 F C 0.495 176.238 175.800 -0.095 0.000 1.077 135 F CA -0.600 57.381 58.000 -0.033 0.000 0.944 135 F CB 2.223 41.197 39.000 -0.043 0.000 1.175 135 F HN 0.651 nan 8.300 nan 0.000 0.468 136 R N 1.025 121.613 120.500 0.147 0.000 2.628 136 R HA 0.796 5.070 4.340 -0.110 0.000 0.288 136 R C -2.248 174.077 176.300 0.042 0.000 0.980 136 R CA -0.619 55.507 56.100 0.043 0.000 0.891 136 R CB 1.934 32.260 30.300 0.042 0.000 1.188 136 R HN 0.532 nan 8.270 nan 0.000 0.450 137 V N 4.682 124.601 119.914 0.009 0.000 2.357 137 V HA 0.248 4.302 4.120 -0.110 0.000 0.284 137 V C -0.015 176.082 176.094 0.004 0.000 1.018 137 V CA -0.601 61.701 62.300 0.003 0.000 0.841 137 V CB 1.467 33.284 31.823 -0.010 0.000 0.991 137 V HN 0.897 nan 8.190 nan 0.000 0.437 138 N N 2.355 121.059 118.700 0.007 0.000 2.388 138 N HA 0.101 4.775 4.740 -0.110 0.000 0.176 138 N C 0.261 175.773 175.510 0.003 0.000 1.062 138 N CA 0.256 53.310 53.050 0.007 0.000 0.895 138 N CB 0.408 38.901 38.487 0.009 0.000 1.018 138 N HN 0.702 nan 8.380 nan 0.000 0.456 139 Q N 0.210 120.010 119.800 0.000 0.000 2.337 139 Q HA 0.279 4.553 4.340 -0.110 0.000 0.266 139 Q C -1.928 174.070 176.000 -0.003 0.000 1.023 139 Q CA -2.138 53.665 55.803 -0.001 0.000 0.829 139 Q CB 2.254 30.990 28.738 -0.003 0.000 1.306 139 Q HN 0.010 nan 8.270 nan 0.000 0.449 140 P HA -0.260 nan 4.420 nan 0.000 0.219 140 P C 0.915 178.215 177.300 -0.001 0.000 1.146 140 P CA 1.380 64.482 63.100 0.003 0.000 0.808 140 P CB 0.275 31.978 31.700 0.005 0.000 0.779 141 Q N -0.643 119.155 119.800 -0.005 0.000 2.488 141 Q HA -0.083 4.190 4.340 -0.110 0.000 0.211 141 Q C 0.396 176.387 176.000 -0.014 0.000 0.967 141 Q CA 1.132 56.931 55.803 -0.008 0.000 0.926 141 Q CB -0.613 28.120 28.738 -0.008 0.000 0.992 141 Q HN 0.225 nan 8.270 nan 0.000 0.506 142 D N 0.443 120.833 120.400 -0.017 0.000 2.369 142 D HA 0.179 4.753 4.640 -0.110 0.000 0.211 142 D C 1.776 178.053 176.300 -0.038 0.000 1.077 142 D CA -0.071 53.911 54.000 -0.030 0.000 0.842 142 D CB 0.284 41.066 40.800 -0.029 0.000 0.947 142 D HN 0.187 nan 8.370 nan 0.000 0.509 143 L N 0.587 121.796 121.223 -0.023 0.000 2.046 143 L HA -0.065 4.209 4.340 -0.110 0.000 0.208 143 L C 2.488 179.340 176.870 -0.030 0.000 1.077 143 L CA 1.610 56.437 54.840 -0.022 0.000 0.747 143 L CB -0.469 41.588 42.059 -0.003 0.000 0.896 143 L HN 0.094 nan 8.230 nan 0.000 0.432 144 G N -0.221 108.564 108.800 -0.025 0.000 2.408 144 G HA2 -0.250 3.644 3.960 -0.110 0.000 0.217 144 G HA3 -0.250 3.644 3.960 -0.110 0.000 0.217 144 G C 1.551 176.423 174.900 -0.048 0.000 1.150 144 G CA 0.615 45.700 45.100 -0.026 0.000 0.776 144 G HN 0.270 nan 8.290 nan 0.000 0.542 145 I N 1.274 121.807 120.570 -0.062 0.000 2.439 145 I HA 0.157 4.261 4.170 -0.110 0.000 0.251 145 I C 2.896 178.923 176.117 -0.150 0.000 1.139 145 I CA 1.129 62.375 61.300 -0.089 0.000 1.438 145 I CB -0.126 37.825 38.000 -0.082 0.000 1.085 145 I HN 0.161 nan 8.210 nan 0.000 0.427 146 A N 0.265 122.990 122.820 -0.158 0.000 1.883 146 A HA -0.219 4.035 4.320 -0.110 0.000 0.217 146 A C 2.245 179.717 177.584 -0.185 0.000 1.186 146 A CA 2.036 53.930 52.037 -0.238 0.000 0.624 146 A CB -1.144 17.768 19.000 -0.146 0.000 0.822 146 A HN 0.492 nan 8.150 nan 0.000 0.444 147 L N -0.344 120.826 121.223 -0.089 0.000 2.083 147 L HA -0.043 4.231 4.340 -0.110 0.000 0.209 147 L C 2.652 179.498 176.870 -0.040 0.000 1.083 147 L CA 2.094 56.910 54.840 -0.039 0.000 0.752 147 L CB -0.687 41.364 42.059 -0.012 0.000 0.899 147 L HN 0.348 nan 8.230 nan 0.000 0.433 148 A N -0.207 122.577 122.820 -0.061 0.000 1.883 148 A HA -0.228 4.026 4.320 -0.110 0.000 0.217 148 A C 2.401 179.951 177.584 -0.056 0.000 1.186 148 A CA 1.871 53.879 52.037 -0.048 0.000 0.624 148 A CB -0.579 18.390 19.000 -0.051 0.000 0.822 148 A HN 0.503 nan 8.150 nan 0.000 0.444 149 R N -0.576 119.843 120.500 -0.135 0.000 2.080 149 R HA -0.157 4.117 4.340 -0.110 0.000 0.236 149 R C 2.543 178.844 176.300 0.002 0.000 1.137 149 R CA 1.383 57.388 56.100 -0.158 0.000 0.943 149 R CB -0.680 29.293 30.300 -0.545 0.000 0.846 149 R HN 0.528 nan 8.270 nan 0.000 0.431 150 A N 1.595 124.424 122.820 0.015 0.000 1.865 150 A HA -0.187 4.067 4.320 -0.110 0.000 0.217 150 A C 2.244 179.914 177.584 0.142 0.000 1.191 150 A CA 1.464 53.622 52.037 0.202 0.000 0.623 150 A CB -0.644 18.457 19.000 0.168 0.000 0.826 150 A HN 0.202 nan 8.150 nan 0.000 0.444 151 I N -0.889 119.729 120.570 0.081 0.000 2.091 151 I HA -0.341 3.762 4.170 -0.110 0.000 0.239 151 I C 2.871 179.033 176.117 0.076 0.000 1.061 151 I CA 1.910 63.253 61.300 0.072 0.000 1.317 151 I CB -0.433 37.595 38.000 0.046 0.000 1.031 151 I HN 0.321 nan 8.210 nan 0.000 0.401 152 R N 0.186 120.723 120.500 0.062 0.000 2.073 152 R HA -0.123 4.151 4.340 -0.110 0.000 0.234 152 R C 2.298 178.648 176.300 0.083 0.000 1.134 152 R CA 1.441 57.578 56.100 0.062 0.000 0.952 152 R CB -0.604 29.721 30.300 0.043 0.000 0.850 152 R HN 0.242 nan 8.270 nan 0.000 0.433 153 V N 1.333 121.316 119.914 0.116 0.000 2.332 153 V HA -0.272 3.782 4.120 -0.110 0.000 0.248 153 V C 2.552 178.707 176.094 0.101 0.000 1.055 153 V CA 2.200 64.577 62.300 0.129 0.000 1.038 153 V CB -0.659 31.288 31.823 0.207 0.000 0.651 153 V HN 0.490 nan 8.190 nan 0.000 0.450 154 S N 0.874 116.640 115.700 0.110 0.000 2.419 154 S HA -0.122 4.282 4.470 -0.110 0.000 0.233 154 S C 1.726 176.376 174.600 0.083 0.000 1.016 154 S CA 1.616 59.873 58.200 0.096 0.000 0.974 154 S CB -0.323 62.944 63.200 0.110 0.000 0.786 154 S HN 0.701 nan 8.310 nan 0.000 0.492 155 V N -0.501 119.467 119.914 0.091 0.000 3.605 155 V HA 0.372 4.426 4.120 -0.110 0.000 0.284 155 V C 0.768 176.919 176.094 0.095 0.000 1.386 155 V CA 0.026 62.392 62.300 0.109 0.000 1.053 155 V CB -0.574 31.328 31.823 0.131 0.000 0.857 155 V HN 0.574 nan 8.190 nan 0.000 0.436 156 S N 0.362 116.104 115.700 0.070 0.000 2.669 156 S HA 0.744 5.148 4.470 -0.110 0.000 0.270 156 S C 0.966 175.590 174.600 0.039 0.000 1.225 156 S CA 0.341 58.576 58.200 0.057 0.000 0.991 156 S CB 0.861 64.091 63.200 0.051 0.000 0.987 156 S HN 1.883 nan 8.310 nan 0.000 0.552 157 G N 1.349 110.168 108.800 0.032 0.000 2.582 157 G HA2 -0.334 3.559 3.960 -0.110 0.000 0.288 157 G HA3 -0.334 3.559 3.960 -0.110 0.000 0.288 157 G C -0.133 174.767 174.900 0.001 0.000 1.247 157 G CA 0.391 45.500 45.100 0.014 0.000 0.972 157 G HN 1.135 nan 8.290 nan 0.000 0.557 158 R N 1.562 122.047 120.500 -0.025 0.000 2.316 158 R HA 0.465 4.739 4.340 -0.110 0.000 0.314 158 R C -2.117 174.136 176.300 -0.078 0.000 1.069 158 R CA -0.953 55.111 56.100 -0.060 0.000 0.959 158 R CB 0.430 30.688 30.300 -0.070 0.000 0.987 158 R HN 0.324 nan 8.270 nan 0.000 0.446 159 P HA 0.175 nan 4.420 nan 0.000 0.270 159 P C -0.508 176.746 177.300 -0.077 0.000 1.227 159 P CA -0.052 62.988 63.100 -0.101 0.000 0.788 159 P CB 1.017 32.581 31.700 -0.227 0.000 0.926 160 G N -0.812 107.976 108.800 -0.020 0.000 2.489 160 G HA2 0.523 4.417 3.960 -0.110 0.000 0.305 160 G HA3 0.523 4.417 3.960 -0.110 0.000 0.305 160 G C -0.893 174.027 174.900 0.033 0.000 1.311 160 G CA -0.297 44.791 45.100 -0.020 0.000 0.813 160 G HN 0.590 nan 8.290 nan 0.000 0.480 161 G N -1.194 107.626 108.800 0.034 0.000 2.442 161 G HA2 0.539 4.432 3.960 -0.110 0.000 0.249 161 G HA3 0.539 4.432 3.960 -0.110 0.000 0.249 161 G C -0.592 174.359 174.900 0.085 0.000 1.263 161 G CA -0.013 45.130 45.100 0.072 0.000 0.846 161 G HN 0.917 nan 8.290 nan 0.000 0.555 162 V N 2.377 122.363 119.914 0.120 0.000 2.680 162 V HA 0.363 4.417 4.120 -0.110 0.000 0.309 162 V C -1.006 175.210 176.094 0.204 0.000 1.052 162 V CA -0.884 61.496 62.300 0.132 0.000 0.908 162 V CB 1.786 33.701 31.823 0.154 0.000 1.001 162 V HN 0.713 nan 8.190 nan 0.000 0.431 163 Y N 5.275 125.610 120.300 0.059 0.000 2.330 163 Y HA 0.735 5.219 4.550 -0.111 0.000 0.336 163 Y C -0.920 175.066 175.900 0.144 0.000 1.036 163 Y CA -1.202 56.967 58.100 0.116 0.000 1.125 163 Y CB 1.594 40.146 38.460 0.152 0.000 1.194 163 Y HN 0.541 nan 8.280 nan 0.000 0.469 164 L N 7.344 128.299 121.223 -0.448 0.000 2.342 164 L HA 0.402 4.676 4.340 -0.110 0.000 0.276 164 L C -1.157 175.341 176.870 -0.621 0.000 0.997 164 L CA -0.307 54.301 54.840 -0.387 0.000 0.838 164 L CB 1.028 43.053 42.059 -0.057 0.000 1.224 164 L HN 0.719 nan 8.230 nan 0.000 0.416 165 D N 5.657 125.684 120.400 -0.622 0.000 2.274 165 D HA 0.285 4.859 4.640 -0.110 0.000 0.239 165 D C -1.047 175.182 176.300 -0.118 0.000 1.104 165 D CA -0.202 53.572 54.000 -0.377 0.000 0.840 165 D CB 1.060 41.734 40.800 -0.209 0.000 1.100 165 D HN 0.540 nan 8.370 nan 0.000 0.477 166 L N 6.024 127.221 121.223 -0.043 0.000 2.337 166 L HA 0.328 4.602 4.340 -0.110 0.000 0.269 166 L C -2.280 174.599 176.870 0.017 0.000 1.018 166 L CA -1.858 52.979 54.840 -0.006 0.000 0.876 166 L CB 1.705 43.769 42.059 0.008 0.000 1.236 166 L HN 0.114 nan 8.230 nan 0.000 0.436 167 P HA 0.008 nan 4.420 nan 0.000 0.266 167 P C 0.633 177.947 177.300 0.023 0.000 1.195 167 P CA 0.112 63.224 63.100 0.021 0.000 0.768 167 P CB 1.151 32.860 31.700 0.015 0.000 0.838 168 A N 3.673 126.511 122.820 0.029 0.000 1.917 168 A HA -0.288 3.966 4.320 -0.110 0.000 0.219 168 A C 1.925 179.516 177.584 0.013 0.000 1.182 168 A CA 2.016 54.067 52.037 0.023 0.000 0.633 168 A CB -1.326 17.685 19.000 0.018 0.000 0.819 168 A HN 0.522 nan 8.150 nan 0.000 0.448 169 N N -0.219 118.488 118.700 0.011 0.000 2.137 169 N HA -0.136 4.538 4.740 -0.110 0.000 0.190 169 N C 1.640 177.154 175.510 0.007 0.000 1.017 169 N CA 1.446 54.500 53.050 0.006 0.000 0.859 169 N CB -0.725 37.765 38.487 0.005 0.000 1.002 169 N HN 0.305 nan 8.380 nan 0.000 0.428 170 V N 0.976 120.896 119.914 0.010 0.000 2.515 170 V HA -0.083 3.971 4.120 -0.110 0.000 0.250 170 V C 2.014 178.117 176.094 0.014 0.000 1.058 170 V CA 1.015 63.320 62.300 0.010 0.000 1.064 170 V CB -0.209 31.619 31.823 0.008 0.000 0.675 170 V HN 0.201 nan 8.190 nan 0.000 0.461 171 L N 0.135 121.368 121.223 0.016 0.000 2.093 171 L HA -0.054 4.220 4.340 -0.110 0.000 0.208 171 L C 2.581 179.465 176.870 0.023 0.000 1.085 171 L CA 1.617 56.470 54.840 0.021 0.000 0.755 171 L CB -0.663 41.408 42.059 0.020 0.000 0.904 171 L HN 0.395 nan 8.230 nan 0.000 0.435 172 A N -0.150 122.678 122.820 0.014 0.000 2.132 172 A HA 0.334 4.588 4.320 -0.110 0.000 0.213 172 A C 1.365 178.952 177.584 0.005 0.000 1.154 172 A CA 0.425 52.468 52.037 0.009 0.000 0.753 172 A CB -0.363 18.637 19.000 0.001 0.000 0.826 172 A HN 0.256 nan 8.150 nan 0.000 0.469 173 A N 1.053 123.876 122.820 0.006 0.000 2.511 173 A HA 0.463 4.717 4.320 -0.110 0.000 0.242 173 A C 0.796 178.379 177.584 -0.001 0.000 1.069 173 A CA 0.631 52.669 52.037 0.001 0.000 0.763 173 A CB -0.405 18.596 19.000 0.002 0.000 1.001 173 A HN 0.722 nan 8.150 nan 0.000 0.498 174 T N 0.742 115.290 114.554 -0.009 0.000 2.929 174 T HA 0.727 5.011 4.350 -0.110 0.000 0.284 174 T C -0.132 174.558 174.700 -0.016 0.000 1.014 174 T CA -0.410 61.679 62.100 -0.018 0.000 1.051 174 T CB 1.098 69.949 68.868 -0.028 0.000 1.028 174 T HN 1.068 nan 8.240 nan 0.000 0.485 175 M N -0.501 119.087 119.600 -0.020 0.000 2.755 175 M HA 0.633 5.047 4.480 -0.110 0.000 0.273 175 M C -0.841 175.445 176.300 -0.024 0.000 1.278 175 M CA -1.169 54.121 55.300 -0.018 0.000 0.819 175 M CB 1.730 34.324 32.600 -0.011 0.000 1.694 175 M HN 0.496 nan 8.290 nan 0.000 0.460 176 E N 2.017 122.205 120.200 -0.020 0.000 2.384 176 E HA 0.034 4.318 4.350 -0.110 0.000 0.266 176 E C 0.103 176.690 176.600 -0.021 0.000 1.012 176 E CA 0.342 56.729 56.400 -0.022 0.000 0.901 176 E CB 1.431 31.120 29.700 -0.017 0.000 0.967 176 E HN 0.798 nan 8.360 nan 0.000 0.435 177 K N 3.885 124.269 120.400 -0.027 0.000 2.020 177 K HA -0.217 4.037 4.320 -0.110 0.000 0.212 177 K C 1.035 177.629 176.600 -0.010 0.000 1.050 177 K CA 2.071 58.344 56.287 -0.023 0.000 0.929 177 K CB 0.102 32.583 32.500 -0.032 0.000 0.714 177 K HN 0.417 nan 8.250 nan 0.000 0.443 178 D N 0.306 120.700 120.400 -0.010 0.000 2.117 178 D HA -0.181 4.392 4.640 -0.110 0.000 0.197 178 D C 1.808 178.106 176.300 -0.004 0.000 0.987 178 D CA 1.132 55.129 54.000 -0.005 0.000 0.829 178 D CB -0.131 40.665 40.800 -0.006 0.000 0.961 178 D HN 0.450 nan 8.370 nan 0.000 0.460 179 E N 0.509 120.706 120.200 -0.006 0.000 2.106 179 E HA -0.138 4.145 4.350 -0.110 0.000 0.192 179 E C 1.988 178.586 176.600 -0.003 0.000 0.984 179 E CA 0.853 57.250 56.400 -0.005 0.000 0.806 179 E CB 0.040 29.736 29.700 -0.007 0.000 0.750 179 E HN 0.142 nan 8.360 nan 0.000 0.458 180 A N 1.270 124.088 122.820 -0.003 0.000 1.892 180 A HA -0.196 4.058 4.320 -0.110 0.000 0.218 180 A C 2.195 179.783 177.584 0.007 0.000 1.188 180 A CA 1.332 53.370 52.037 0.003 0.000 0.631 180 A CB -0.777 18.226 19.000 0.005 0.000 0.822 180 A HN 0.341 nan 8.150 nan 0.000 0.447 181 L N -0.029 121.198 121.223 0.007 0.000 2.191 181 L HA -0.148 4.125 4.340 -0.110 0.000 0.212 181 L C 2.846 179.719 176.870 0.005 0.000 1.103 181 L CA 1.654 56.500 54.840 0.010 0.000 0.769 181 L CB -0.530 41.535 42.059 0.010 0.000 0.908 181 L HN 0.700 nan 8.230 nan 0.000 0.438 182 T N -5.190 109.365 114.554 0.002 0.000 3.055 182 T HA -0.100 4.184 4.350 -0.110 0.000 0.265 182 T C 1.654 176.352 174.700 -0.003 0.000 1.111 182 T CA 1.098 63.197 62.100 -0.001 0.000 1.118 182 T CB -0.458 68.408 68.868 -0.003 0.000 0.909 182 T HN 0.417 nan 8.240 nan 0.000 0.501 183 T N -0.030 114.523 114.554 -0.003 0.000 3.081 183 T HA 0.346 4.630 4.350 -0.110 0.000 0.250 183 T C 0.761 175.456 174.700 -0.007 0.000 1.100 183 T CA -0.562 61.534 62.100 -0.007 0.000 1.038 183 T CB -0.443 68.421 68.868 -0.007 0.000 0.962 183 T HN 0.288 nan 8.240 nan 0.000 0.516 184 I N 2.802 123.371 120.570 -0.001 0.000 2.556 184 I HA 0.263 4.367 4.170 -0.110 0.000 0.284 184 I C -0.118 175.996 176.117 -0.005 0.000 1.114 184 I CA -0.690 60.610 61.300 -0.000 0.000 1.418 184 I CB 0.661 38.666 38.000 0.008 0.000 1.394 184 I HN 0.018 nan 8.210 nan 0.000 0.552 185 V N 6.774 126.683 119.914 -0.009 0.000 2.444 185 V HA 0.299 4.353 4.120 -0.110 0.000 0.294 185 V C 0.192 176.281 176.094 -0.007 0.000 1.022 185 V CA -0.959 61.334 62.300 -0.012 0.000 0.850 185 V CB 1.816 33.626 31.823 -0.021 0.000 0.992 185 V HN 0.664 nan 8.190 nan 0.000 0.426 186 K N 4.268 124.666 120.400 -0.004 0.000 2.253 186 K HA 0.546 4.800 4.320 -0.110 0.000 0.277 186 K C -0.858 175.741 176.600 -0.002 0.000 1.053 186 K CA -0.445 55.841 56.287 -0.001 0.000 0.892 186 K CB 1.313 33.813 32.500 -0.000 0.000 1.102 186 K HN 0.522 nan 8.250 nan 0.000 0.469 187 V N 4.174 124.088 119.914 0.000 0.000 2.455 187 V HA 0.117 4.171 4.120 -0.110 0.000 0.273 187 V C -0.011 176.086 176.094 0.004 0.000 1.045 187 V CA -0.419 61.882 62.300 0.002 0.000 0.976 187 V CB 0.878 32.705 31.823 0.006 0.000 0.993 187 V HN 0.768 nan 8.190 nan 0.000 0.475 188 E N 4.005 124.206 120.200 0.003 0.000 2.216 188 E HA 0.342 4.626 4.350 -0.110 0.000 0.279 188 E C 0.348 176.951 176.600 0.006 0.000 0.997 188 E CA -0.287 56.115 56.400 0.003 0.000 0.817 188 E CB 0.489 30.190 29.700 0.001 0.000 1.096 188 E HN 0.622 nan 8.360 nan 0.000 0.393 189 N N 3.907 122.610 118.700 0.006 0.000 2.614 189 N HA -0.145 4.528 4.740 -0.110 0.000 0.276 189 N C -1.949 173.571 175.510 0.015 0.000 1.119 189 N CA 0.368 53.423 53.050 0.008 0.000 0.742 189 N CB -0.067 38.423 38.487 0.005 0.000 0.900 189 N HN 0.373 nan 8.380 nan 0.000 0.549 190 P HA -0.067 nan 4.420 nan 0.000 0.220 190 P C -0.210 177.113 177.300 0.039 0.000 1.148 190 P CA 1.031 64.149 63.100 0.030 0.000 0.803 190 P CB 0.026 31.748 31.700 0.038 0.000 0.782 191 S N 0.629 116.354 115.700 0.041 0.000 2.601 191 S HA 0.512 4.916 4.470 -0.110 0.000 0.312 191 S C -2.567 172.053 174.600 0.033 0.000 1.107 191 S CA -1.588 56.640 58.200 0.047 0.000 1.129 191 S CB 0.931 64.174 63.200 0.073 0.000 0.982 191 S HN -0.012 nan 8.310 nan 0.000 0.469 192 P HA 0.362 nan 4.420 nan 0.000 0.274 192 P C -0.151 177.160 177.300 0.018 0.000 1.231 192 P CA -0.357 62.754 63.100 0.018 0.000 0.790 192 P CB 0.535 32.245 31.700 0.015 0.000 0.951 193 A N 2.947 125.774 122.820 0.011 0.000 2.511 193 A HA 0.278 4.532 4.320 -0.110 0.000 0.242 193 A C -0.041 177.548 177.584 0.010 0.000 1.069 193 A CA -0.004 52.038 52.037 0.009 0.000 0.763 193 A CB -0.673 18.329 19.000 0.002 0.000 1.001 193 A HN 0.570 nan 8.150 nan 0.000 0.498 194 L N 3.001 124.230 121.223 0.011 0.000 2.319 194 L HA 0.360 4.634 4.340 -0.110 0.000 0.281 194 L C -1.081 175.792 176.870 0.005 0.000 1.005 194 L CA -0.682 54.163 54.840 0.009 0.000 0.828 194 L CB 1.539 43.605 42.059 0.012 0.000 1.227 194 L HN 0.570 nan 8.230 nan 0.000 0.415 195 L N 6.352 127.577 121.223 0.004 0.000 2.292 195 L HA 0.508 4.782 4.340 -0.110 0.000 0.284 195 L C -1.766 175.105 176.870 0.001 0.000 1.065 195 L CA -1.346 53.495 54.840 0.001 0.000 0.806 195 L CB 0.544 42.604 42.059 0.002 0.000 1.175 195 L HN 0.372 nan 8.230 nan 0.000 0.431 196 P HA -0.004 nan 4.420 nan 0.000 0.272 196 P C -0.349 176.953 177.300 0.003 0.000 1.230 196 P CA -0.600 62.499 63.100 -0.000 0.000 0.788 196 P CB 0.638 32.336 31.700 -0.004 0.000 0.949 197 C N 4.290 123.592 119.300 0.003 0.000 2.517 197 C HA 0.032 4.426 4.460 -0.110 0.000 0.403 197 C C -0.758 174.237 174.990 0.008 0.000 1.467 197 C CA -1.001 58.021 59.018 0.005 0.000 1.542 197 C CB -1.263 26.480 27.740 0.005 0.000 2.482 197 C HN 0.455 nan 8.230 nan 0.000 0.610 198 P HA -0.108 nan 4.420 nan 0.000 0.218 198 P C 1.333 178.643 177.300 0.016 0.000 1.149 198 P CA 1.594 64.702 63.100 0.014 0.000 0.817 198 P CB -0.035 31.674 31.700 0.014 0.000 0.785 199 K N -0.285 120.123 120.400 0.013 0.000 2.074 199 K HA -0.120 4.134 4.320 -0.110 0.000 0.209 199 K C 2.269 178.878 176.600 0.015 0.000 1.048 199 K CA 1.800 58.094 56.287 0.013 0.000 0.926 199 K CB -0.636 31.869 32.500 0.009 0.000 0.713 199 K HN 0.082 nan 8.250 nan 0.000 0.444 200 S N 0.600 116.307 115.700 0.013 0.000 2.370 200 S HA -0.127 4.277 4.470 -0.110 0.000 0.226 200 S C 2.112 176.724 174.600 0.020 0.000 1.033 200 S CA 1.325 59.533 58.200 0.014 0.000 1.011 200 S CB -0.228 62.977 63.200 0.009 0.000 0.852 200 S HN 0.063 nan 8.310 nan 0.000 0.457 201 V N 2.072 121.999 119.914 0.021 0.000 2.295 201 V HA -0.187 3.867 4.120 -0.110 0.000 0.246 201 V C 2.977 179.101 176.094 0.049 0.000 1.049 201 V CA 2.111 64.430 62.300 0.031 0.000 1.024 201 V CB -1.568 30.271 31.823 0.028 0.000 0.648 201 V HN 0.782 nan 8.190 nan 0.000 0.447 202 T N -2.045 112.534 114.554 0.041 0.000 2.788 202 T HA -0.186 4.097 4.350 -0.110 0.000 0.268 202 T C 1.937 176.658 174.700 0.036 0.000 1.044 202 T CA 1.938 64.064 62.100 0.044 0.000 1.139 202 T CB -0.486 68.402 68.868 0.034 0.000 0.867 202 T HN 0.407 nan 8.240 nan 0.000 0.454 203 S N 1.675 117.390 115.700 0.026 0.000 2.399 203 S HA 0.149 4.553 4.470 -0.110 0.000 0.231 203 S C 2.581 177.194 174.600 0.021 0.000 1.022 203 S CA 0.911 59.121 58.200 0.017 0.000 0.983 203 S CB -0.780 62.428 63.200 0.013 0.000 0.803 203 S HN 0.805 nan 8.310 nan 0.000 0.480 204 A N 1.974 124.817 122.820 0.039 0.000 1.873 204 A HA -0.023 4.230 4.320 -0.110 0.000 0.215 204 A C 2.007 179.638 177.584 0.079 0.000 1.186 204 A CA 1.069 53.140 52.037 0.056 0.000 0.616 204 A CB -0.572 18.466 19.000 0.062 0.000 0.823 204 A HN 0.395 nan 8.150 nan 0.000 0.442 205 I N 0.075 120.713 120.570 0.113 0.000 2.226 205 I HA -0.161 3.943 4.170 -0.110 0.000 0.245 205 I C 2.763 178.889 176.117 0.016 0.000 1.100 205 I CA 1.917 63.316 61.300 0.165 0.000 1.374 205 I CB -1.307 36.820 38.000 0.211 0.000 1.057 205 I HN 0.448 nan 8.210 nan 0.000 0.413 206 S N 0.951 116.649 115.700 -0.003 0.000 2.382 206 S HA -0.170 4.234 4.470 -0.110 0.000 0.228 206 S C 2.051 176.582 174.600 -0.115 0.000 1.027 206 S CA 1.045 59.209 58.200 -0.060 0.000 0.991 206 S CB -0.282 62.904 63.200 -0.024 0.000 0.823 206 S HN 0.311 nan 8.310 nan 0.000 0.469 207 L N 1.538 122.713 121.223 -0.080 0.000 2.056 207 L HA 0.138 4.412 4.340 -0.110 0.000 0.207 207 L C 2.202 178.973 176.870 -0.165 0.000 1.078 207 L CA 1.609 56.391 54.840 -0.097 0.000 0.749 207 L CB -0.706 41.325 42.059 -0.048 0.000 0.901 207 L HN 0.385 nan 8.230 nan 0.000 0.433 208 L N -0.717 120.404 121.223 -0.169 0.000 2.042 208 L HA -0.203 4.071 4.340 -0.110 0.000 0.210 208 L C 2.605 179.008 176.870 -0.779 0.000 1.076 208 L CA 1.269 55.940 54.840 -0.281 0.000 0.749 208 L CB -0.906 41.138 42.059 -0.025 0.000 0.893 208 L HN 0.360 nan 8.230 nan 0.000 0.432 209 A N -0.352 121.906 122.820 -0.938 0.000 2.015 209 A HA -0.180 4.074 4.320 -0.110 0.000 0.219 209 A C 2.255 179.562 177.584 -0.462 0.000 1.163 209 A CA 1.404 52.821 52.037 -1.033 0.000 0.646 209 A CB -0.269 18.383 19.000 -0.581 0.000 0.806 209 A HN 0.328 nan 8.150 nan 0.000 0.448 210 K N -0.275 119.943 120.400 -0.305 0.000 2.365 210 K HA 0.255 4.509 4.320 -0.110 0.000 0.197 210 K C 0.786 177.277 176.600 -0.181 0.000 1.042 210 K CA 0.292 56.465 56.287 -0.190 0.000 0.987 210 K CB -0.088 32.330 32.500 -0.137 0.000 0.779 210 K HN 0.446 nan 8.250 nan 0.000 0.484 211 A N 1.833 124.523 122.820 -0.217 0.000 2.498 211 A HA -0.032 4.221 4.320 -0.110 0.000 0.239 211 A C 0.791 178.263 177.584 -0.186 0.000 1.068 211 A CA 0.073 51.992 52.037 -0.197 0.000 0.766 211 A CB 0.303 19.190 19.000 -0.190 0.000 1.003 211 A HN 0.164 nan 8.150 nan 0.000 0.497 212 E N 1.446 121.513 120.200 -0.222 0.000 2.250 212 E HA -0.018 4.266 4.350 -0.110 0.000 0.192 212 E C 0.134 176.494 176.600 -0.401 0.000 0.986 212 E CA 0.721 56.989 56.400 -0.220 0.000 0.849 212 E CB 0.228 29.810 29.700 -0.196 0.000 0.797 212 E HN 0.695 nan 8.360 nan 0.000 0.482 213 R N 1.099 121.187 120.500 -0.686 0.000 2.655 213 R HA 0.228 4.502 4.340 -0.110 0.000 0.261 213 R C -2.599 173.119 176.300 -0.970 0.000 1.624 213 R CA -1.232 53.890 56.100 -1.630 0.000 1.655 213 R CB 1.522 30.598 30.300 -2.041 0.000 1.356 213 R HN 0.030 nan 8.270 nan 0.000 0.684 214 P HA 0.181 nan 4.420 nan 0.000 0.277 214 P C -0.892 176.570 177.300 0.269 0.000 1.240 214 P CA -0.497 62.598 63.100 -0.007 0.000 0.798 214 P CB 1.471 33.239 31.700 0.113 0.000 0.979 215 L N 2.938 124.300 121.223 0.233 0.000 2.470 215 L HA 0.483 4.757 4.340 -0.110 0.000 0.268 215 L C -0.915 176.105 176.870 0.251 0.000 0.964 215 L CA -0.740 54.273 54.840 0.288 0.000 0.839 215 L CB 1.477 43.687 42.059 0.252 0.000 1.276 215 L HN 0.241 nan 8.230 nan 0.000 0.403 216 I N 5.441 126.178 120.570 0.278 0.000 2.385 216 I HA 0.417 4.521 4.170 -0.110 0.000 0.294 216 I C -0.444 175.820 176.117 0.246 0.000 0.988 216 I CA -0.308 61.151 61.300 0.265 0.000 1.265 216 I CB 1.379 39.551 38.000 0.287 0.000 1.388 216 I HN 0.475 nan 8.210 nan 0.000 0.480 217 I N 7.000 127.697 120.570 0.212 0.000 2.389 217 I HA 0.318 4.422 4.170 -0.110 0.000 0.288 217 I C -0.624 175.583 176.117 0.151 0.000 0.999 217 I CA -0.506 60.907 61.300 0.187 0.000 1.129 217 I CB 1.244 39.361 38.000 0.195 0.000 1.288 217 I HN 0.281 nan 8.210 nan 0.000 0.444 218 L N 6.315 127.630 121.223 0.154 0.000 2.257 218 L HA 0.555 4.829 4.340 -0.110 0.000 0.290 218 L C 0.798 177.724 176.870 0.093 0.000 1.044 218 L CA -0.308 54.598 54.840 0.110 0.000 0.810 218 L CB 0.985 43.106 42.059 0.103 0.000 1.193 218 L HN 0.677 nan 8.230 nan 0.000 0.425 219 G N 1.971 110.818 108.800 0.078 0.000 2.557 219 G HA2 0.288 4.182 3.960 -0.110 0.000 0.302 219 G HA3 0.288 4.182 3.960 -0.110 0.000 0.302 219 G C 0.631 175.598 174.900 0.111 0.000 1.311 219 G CA -0.514 44.628 45.100 0.070 0.000 1.030 219 G HN 0.797 nan 8.290 nan 0.000 0.509 220 K N -1.346 119.127 120.400 0.122 0.000 2.366 220 K HA 0.121 4.375 4.320 -0.110 0.000 0.198 220 K C 2.066 178.856 176.600 0.317 0.000 1.044 220 K CA 1.010 57.443 56.287 0.243 0.000 0.973 220 K CB -0.105 32.520 32.500 0.209 0.000 0.767 220 K HN 0.429 nan 8.250 nan 0.000 0.475 221 G N 1.698 110.613 108.800 0.192 0.000 2.440 221 G HA2 -0.295 3.598 3.960 -0.110 0.000 0.218 221 G HA3 -0.295 3.598 3.960 -0.110 0.000 0.218 221 G C 1.718 176.727 174.900 0.182 0.000 1.154 221 G CA 0.915 46.125 45.100 0.184 0.000 0.767 221 G HN 0.442 nan 8.290 nan 0.000 0.552 222 A N 1.052 123.946 122.820 0.123 0.000 1.902 222 A HA 0.280 4.534 4.320 -0.110 0.000 0.217 222 A C 2.801 180.428 177.584 0.072 0.000 1.181 222 A CA 2.261 54.342 52.037 0.074 0.000 0.623 222 A CB -0.708 18.319 19.000 0.044 0.000 0.818 222 A HN 0.777 nan 8.150 nan 0.000 0.443 223 A N -1.654 121.246 122.820 0.134 0.000 1.898 223 A HA -0.055 4.199 4.320 -0.110 0.000 0.216 223 A C 2.137 179.707 177.584 -0.024 0.000 1.181 223 A CA 1.538 53.629 52.037 0.090 0.000 0.620 223 A CB -0.779 18.364 19.000 0.237 0.000 0.819 223 A HN 0.716 nan 8.150 nan 0.000 0.442 224 Y N 1.956 122.248 120.300 -0.014 0.000 2.224 224 Y HA -0.221 4.263 4.550 -0.110 0.000 0.289 224 Y C 2.774 178.603 175.900 -0.118 0.000 1.146 224 Y CA 1.859 59.871 58.100 -0.145 0.000 1.182 224 Y CB -0.364 38.155 38.460 0.097 0.000 0.983 224 Y HN 0.421 nan 8.280 nan 0.000 0.524 225 S N -0.192 115.487 115.700 -0.034 0.000 2.440 225 S HA -0.269 4.134 4.470 -0.110 0.000 0.238 225 S C 1.064 175.543 174.600 -0.201 0.000 1.010 225 S CA 1.201 59.336 58.200 -0.109 0.000 0.972 225 S CB -0.531 62.670 63.200 0.002 0.000 0.774 225 S HN 0.716 nan 8.310 nan 0.000 0.501 226 Q N -1.008 118.664 119.800 -0.213 0.000 2.481 226 Q HA -0.203 4.071 4.340 -0.110 0.000 0.258 226 Q C 0.481 176.407 176.000 -0.125 0.000 0.961 226 Q CA 0.623 56.311 55.803 -0.191 0.000 1.121 226 Q CB -2.286 26.312 28.738 -0.234 0.000 1.503 226 Q HN 0.853 nan 8.270 nan 0.000 0.544 227 A N 0.324 123.086 122.820 -0.098 0.000 2.929 227 A HA 0.116 4.370 4.320 -0.110 0.000 0.279 227 A C 0.961 178.501 177.584 -0.074 0.000 1.418 227 A CA -0.042 51.949 52.037 -0.076 0.000 1.035 227 A CB 0.127 19.088 19.000 -0.065 0.000 1.047 227 A HN 0.239 nan 8.150 nan 0.000 0.609 228 D N 0.584 120.936 120.400 -0.081 0.000 2.123 228 D HA -0.165 4.409 4.640 -0.110 0.000 0.196 228 D C 1.451 177.706 176.300 -0.075 0.000 0.992 228 D CA 1.288 55.238 54.000 -0.083 0.000 0.833 228 D CB 0.124 40.876 40.800 -0.080 0.000 0.954 228 D HN 0.460 nan 8.370 nan 0.000 0.455 229 E N 0.614 120.780 120.200 -0.057 0.000 2.107 229 E HA -0.107 4.177 4.350 -0.110 0.000 0.191 229 E C 2.211 178.794 176.600 -0.028 0.000 0.982 229 E CA 0.659 57.035 56.400 -0.041 0.000 0.809 229 E CB -0.192 29.490 29.700 -0.031 0.000 0.756 229 E HN 0.382 nan 8.360 nan 0.000 0.459 230 Q N 0.395 120.179 119.800 -0.027 0.000 2.123 230 Q HA 0.005 4.279 4.340 -0.110 0.000 0.199 230 Q C 2.363 178.369 176.000 0.010 0.000 0.966 230 Q CA 0.747 56.547 55.803 -0.004 0.000 0.845 230 Q CB -0.152 28.574 28.738 -0.019 0.000 0.907 230 Q HN 0.203 nan 8.270 nan 0.000 0.439 231 L N 0.051 121.252 121.223 -0.037 0.000 2.056 231 L HA -0.137 4.137 4.340 -0.110 0.000 0.207 231 L C 2.604 179.444 176.870 -0.049 0.000 1.078 231 L CA 1.227 56.038 54.840 -0.048 0.000 0.749 231 L CB -0.335 41.662 42.059 -0.104 0.000 0.901 231 L HN 0.178 nan 8.230 nan 0.000 0.433 232 R N 0.316 120.761 120.500 -0.092 0.000 2.066 232 R HA -0.202 4.072 4.340 -0.110 0.000 0.232 232 R C 2.227 178.500 176.300 -0.046 0.000 1.131 232 R CA 1.662 57.685 56.100 -0.128 0.000 0.955 232 R CB -0.157 30.071 30.300 -0.118 0.000 0.851 232 R HN 0.341 nan 8.270 nan 0.000 0.432 233 E N -0.510 119.690 120.200 -0.000 0.000 2.110 233 E HA -0.217 4.067 4.350 -0.110 0.000 0.193 233 E C 1.717 178.337 176.600 0.033 0.000 0.988 233 E CA 1.150 57.559 56.400 0.014 0.000 0.804 233 E CB -0.144 29.572 29.700 0.025 0.000 0.745 233 E HN 0.337 nan 8.360 nan 0.000 0.458 234 F N 1.138 121.050 119.950 -0.063 0.000 2.075 234 F HA -0.164 4.295 4.527 -0.113 0.000 0.297 234 F C 2.065 177.829 175.800 -0.060 0.000 1.113 234 F CA 1.433 59.400 58.000 -0.054 0.000 1.218 234 F CB -0.166 38.814 39.000 -0.034 0.000 0.984 234 F HN -0.027 nan 8.300 nan 0.000 0.472 235 I N 0.138 120.779 120.570 0.118 0.000 2.163 235 I HA -0.302 3.802 4.170 -0.110 0.000 0.243 235 I C 2.265 178.352 176.117 -0.050 0.000 1.085 235 I CA 1.825 63.138 61.300 0.022 0.000 1.347 235 I CB -0.469 37.489 38.000 -0.068 0.000 1.044 235 I HN 0.212 nan 8.210 nan 0.000 0.408 236 E N -0.314 119.860 120.200 -0.043 0.000 2.216 236 E HA -0.169 4.114 4.350 -0.110 0.000 0.192 236 E C 2.248 178.804 176.600 -0.074 0.000 0.988 236 E CA 1.036 57.434 56.400 -0.004 0.000 0.834 236 E CB 0.047 29.768 29.700 0.036 0.000 0.772 236 E HN 0.304 nan 8.360 nan 0.000 0.479 237 S N 0.207 115.818 115.700 -0.148 0.000 2.355 237 S HA -0.096 4.308 4.470 -0.110 0.000 0.222 237 S C 1.862 176.279 174.600 -0.305 0.000 1.031 237 S CA 1.258 59.335 58.200 -0.206 0.000 0.993 237 S CB 0.025 63.082 63.200 -0.238 0.000 0.859 237 S HN 0.285 nan 8.310 nan 0.000 0.453 238 A N -0.209 122.341 122.820 -0.450 0.000 2.308 238 A HA 0.361 4.615 4.320 -0.110 0.000 0.217 238 A C 0.454 177.868 177.584 -0.284 0.000 1.216 238 A CA 0.101 51.780 52.037 -0.597 0.000 0.864 238 A CB -0.071 18.259 19.000 -1.117 0.000 0.902 238 A HN 0.478 nan 8.150 nan 0.000 0.499 239 Q N -0.670 119.047 119.800 -0.138 0.000 2.451 239 Q HA -0.186 4.088 4.340 -0.110 0.000 0.305 239 Q C -0.678 175.373 176.000 0.085 0.000 1.345 239 Q CA 0.904 56.709 55.803 0.003 0.000 0.854 239 Q CB -1.970 26.775 28.738 0.012 0.000 1.162 239 Q HN 0.764 nan 8.270 nan 0.000 0.440 240 I N 1.279 121.911 120.570 0.104 0.000 2.337 240 I HA 0.184 4.288 4.170 -0.110 0.000 0.291 240 I C -1.784 174.501 176.117 0.279 0.000 1.046 240 I CA -1.988 59.446 61.300 0.223 0.000 1.324 240 I CB 0.723 38.872 38.000 0.250 0.000 1.409 240 I HN -0.128 nan 8.210 nan 0.000 0.494 241 P HA 0.030 nan 4.420 nan 0.000 0.266 241 P C -0.935 176.517 177.300 0.252 0.000 1.195 241 P CA 0.216 63.420 63.100 0.172 0.000 0.768 241 P CB 0.230 31.938 31.700 0.013 0.000 0.838 242 F N 0.929 120.918 119.950 0.065 0.000 2.576 242 F HA 0.685 5.141 4.527 -0.119 0.000 0.313 242 F C -1.666 174.154 175.800 0.034 0.000 1.078 242 F CA -1.510 56.527 58.000 0.062 0.000 0.921 242 F CB 1.130 40.153 39.000 0.038 0.000 1.232 242 F HN 0.004 nan 8.300 nan 0.000 0.459 243 L N 4.905 126.186 121.223 0.096 0.000 2.298 243 L HA 0.545 4.819 4.340 -0.110 0.000 0.284 243 L C -2.424 174.535 176.870 0.148 0.000 1.013 243 L CA -2.079 52.764 54.840 0.005 0.000 0.824 243 L CB 2.247 44.302 42.059 -0.006 0.000 1.221 243 L HN 0.472 nan 8.230 nan 0.000 0.418 244 P HA 0.196 nan 4.420 nan 0.000 0.292 244 P C -0.662 176.678 177.300 0.067 0.000 1.287 244 P CA -0.596 62.600 63.100 0.160 0.000 0.800 244 P CB 1.144 32.962 31.700 0.196 0.000 0.945 245 M N 1.627 121.261 119.600 0.057 0.000 2.167 245 M HA 0.027 4.441 4.480 -0.110 0.000 0.300 245 M C 2.106 178.414 176.300 0.015 0.000 1.171 245 M CA 0.141 55.447 55.300 0.011 0.000 1.171 245 M CB -0.640 31.957 32.600 -0.004 0.000 1.396 245 M HN 0.440 nan 8.290 nan 0.000 0.466 246 S N 0.992 116.683 115.700 -0.015 0.000 2.380 246 S HA -0.187 4.217 4.470 -0.110 0.000 0.229 246 S C 1.476 176.087 174.600 0.019 0.000 1.050 246 S CA 1.879 60.074 58.200 -0.009 0.000 1.100 246 S CB -0.066 63.116 63.200 -0.029 0.000 0.984 246 S HN 0.646 nan 8.310 nan 0.000 0.434 247 M N 0.351 119.968 119.600 0.029 0.000 2.563 247 M HA 0.240 4.654 4.480 -0.110 0.000 0.231 247 M C 1.537 177.931 176.300 0.157 0.000 1.136 247 M CA 0.369 55.708 55.300 0.065 0.000 1.026 247 M CB 0.127 32.706 32.600 -0.035 0.000 1.597 247 M HN 0.463 nan 8.290 nan 0.000 0.495 248 A N 0.196 123.085 122.820 0.115 0.000 2.267 248 A HA 0.140 4.394 4.320 -0.110 0.000 0.213 248 A C 0.589 178.225 177.584 0.088 0.000 1.192 248 A CA -0.073 52.032 52.037 0.114 0.000 0.851 248 A CB 0.013 19.076 19.000 0.105 0.000 0.881 248 A HN 0.282 nan 8.150 nan 0.000 0.494 249 K N -0.305 120.138 120.400 0.071 0.000 2.451 249 K HA 0.355 4.609 4.320 -0.110 0.000 0.280 249 K C 1.179 177.798 176.600 0.031 0.000 1.020 249 K CA 0.866 57.185 56.287 0.053 0.000 1.008 249 K CB 0.217 32.730 32.500 0.021 0.000 0.917 249 K HN 0.534 nan 8.250 nan 0.000 0.478 250 G N 2.311 111.122 108.800 0.019 0.000 2.234 250 G HA2 -0.291 3.603 3.960 -0.110 0.000 0.235 250 G HA3 -0.291 3.603 3.960 -0.110 0.000 0.235 250 G C 0.960 175.849 174.900 -0.019 0.000 0.997 250 G CA 0.199 45.293 45.100 -0.010 0.000 0.623 250 G HN 0.593 nan 8.290 nan 0.000 0.514 251 I N 0.175 120.728 120.570 -0.028 0.000 2.113 251 I HA -0.094 4.010 4.170 -0.110 0.000 0.242 251 I C 1.227 177.268 176.117 -0.125 0.000 1.064 251 I CA 1.256 62.510 61.300 -0.076 0.000 1.320 251 I CB -0.272 37.675 38.000 -0.089 0.000 1.028 251 I HN 0.160 nan 8.210 nan 0.000 0.406 252 L N 0.692 121.800 121.223 -0.191 0.000 2.334 252 L HA 0.210 4.483 4.340 -0.110 0.000 0.272 252 L C 0.378 177.247 176.870 -0.002 0.000 1.020 252 L CA -0.646 54.080 54.840 -0.190 0.000 0.812 252 L CB 0.620 42.337 42.059 -0.569 0.000 1.264 252 L HN 0.132 nan 8.230 nan 0.000 0.439 253 E N 0.961 121.198 120.200 0.061 0.000 2.437 253 E HA -0.076 4.208 4.350 -0.110 0.000 0.263 253 E C -0.508 176.122 176.600 0.050 0.000 1.030 253 E CA -0.111 56.298 56.400 0.014 0.000 0.934 253 E CB 0.675 30.403 29.700 0.047 0.000 0.943 253 E HN 0.508 nan 8.360 nan 0.000 0.444 254 D N 2.073 122.398 120.400 -0.124 0.000 2.264 254 D HA -0.108 4.466 4.640 -0.110 0.000 0.208 254 D C 1.485 177.762 176.300 -0.040 0.000 0.966 254 D CA 1.931 55.895 54.000 -0.060 0.000 0.864 254 D CB -0.133 40.587 40.800 -0.133 0.000 0.933 254 D HN 0.713 nan 8.370 nan 0.000 0.499 255 T N -2.052 112.459 114.554 -0.071 0.000 3.148 255 T HA -0.088 4.195 4.350 -0.110 0.000 0.253 255 T C 0.937 175.680 174.700 0.071 0.000 1.134 255 T CA -0.275 61.823 62.100 -0.003 0.000 1.051 255 T CB -0.313 68.566 68.868 0.017 0.000 0.959 255 T HN 0.166 nan 8.240 nan 0.000 0.525 256 H N 3.217 122.322 119.070 0.058 0.000 3.001 256 H HA 0.061 4.546 4.556 -0.118 0.000 0.334 256 H C -1.383 173.987 175.328 0.070 0.000 1.034 256 H CA -1.245 54.875 56.048 0.120 0.000 1.420 256 H CB 1.431 31.371 29.762 0.297 0.000 1.405 256 H HN 0.045 nan 8.280 nan 0.000 0.593 257 P HA -0.136 nan 4.420 nan 0.000 0.219 257 P C 1.447 178.777 177.300 0.049 0.000 1.146 257 P CA 0.989 64.040 63.100 -0.081 0.000 0.808 257 P CB 0.269 31.875 31.700 -0.157 0.000 0.779 258 L N -1.216 120.208 121.223 0.336 0.000 2.591 258 L HA 0.108 4.382 4.340 -0.110 0.000 0.228 258 L C 1.264 178.075 176.870 -0.098 0.000 1.133 258 L CA -0.055 54.948 54.840 0.272 0.000 0.880 258 L CB -0.320 42.041 42.059 0.504 0.000 1.033 258 L HN -0.084 nan 8.230 nan 0.000 0.450 259 S N 0.577 116.082 115.700 -0.324 0.000 2.515 259 S HA 0.201 4.605 4.470 -0.110 0.000 0.285 259 S C 1.091 175.392 174.600 -0.498 0.000 1.265 259 S CA 0.049 57.683 58.200 -0.944 0.000 1.079 259 S CB 1.149 63.993 63.200 -0.593 0.000 0.877 259 S HN 0.320 nan 8.310 nan 0.000 0.493 260 A N 4.892 127.420 122.820 -0.488 0.000 2.307 260 A HA 0.482 4.735 4.320 -0.110 0.000 0.218 260 A C 2.049 179.510 177.584 -0.204 0.000 1.228 260 A CA 0.649 52.521 52.037 -0.274 0.000 0.857 260 A CB -0.733 18.136 19.000 -0.218 0.000 0.897 260 A HN 1.112 nan 8.150 nan 0.000 0.495 261 A N 0.530 123.212 122.820 -0.230 0.000 1.903 261 A HA -0.038 4.216 4.320 -0.110 0.000 0.219 261 A C 2.376 179.906 177.584 -0.090 0.000 1.191 261 A CA 2.112 54.064 52.037 -0.141 0.000 0.638 261 A CB -0.949 17.976 19.000 -0.126 0.000 0.823 261 A HN 1.212 nan 8.150 nan 0.000 0.451 262 A N -1.430 121.339 122.820 -0.085 0.000 2.178 262 A HA 0.358 4.612 4.320 -0.110 0.000 0.218 262 A C 1.527 179.091 177.584 -0.034 0.000 1.157 262 A CA 1.602 53.609 52.037 -0.049 0.000 0.689 262 A CB -0.507 18.463 19.000 -0.050 0.000 0.787 262 A HN 1.388 nan 8.150 nan 0.000 0.465 263 A N -0.975 121.820 122.820 -0.042 0.000 2.795 263 A HA 0.439 4.693 4.320 -0.110 0.000 0.282 263 A C 1.289 178.875 177.584 0.004 0.000 0.964 263 A CA 0.105 52.148 52.037 0.009 0.000 1.045 263 A CB -0.266 18.752 19.000 0.030 0.000 1.174 263 A HN 0.394 nan 8.150 nan 0.000 0.493 264 R N 0.770 121.248 120.500 -0.036 0.000 2.094 264 R HA -0.201 4.073 4.340 -0.110 0.000 0.239 264 R C 2.020 178.264 176.300 -0.094 0.000 1.137 264 R CA 2.667 58.723 56.100 -0.074 0.000 0.943 264 R CB -0.169 30.086 30.300 -0.075 0.000 0.850 264 R HN 0.595 nan 8.270 nan 0.000 0.433 265 S N -0.111 115.557 115.700 -0.053 0.000 2.406 265 S HA -0.137 4.267 4.470 -0.110 0.000 0.228 265 S C 1.784 176.340 174.600 -0.074 0.000 1.020 265 S CA 0.907 59.057 58.200 -0.083 0.000 0.965 265 S CB -0.627 62.554 63.200 -0.031 0.000 0.798 265 S HN 0.449 nan 8.310 nan 0.000 0.488 266 F N 3.353 123.225 119.950 -0.130 0.000 2.075 266 F HA 0.010 4.470 4.527 -0.111 0.000 0.297 266 F C 2.553 178.275 175.800 -0.129 0.000 1.113 266 F CA 0.955 58.854 58.000 -0.169 0.000 1.218 266 F CB -1.015 37.803 39.000 -0.304 0.000 0.984 266 F HN 0.240 nan 8.300 nan 0.000 0.472 267 A N 0.943 123.676 122.820 -0.145 0.000 1.903 267 A HA -0.221 4.033 4.320 -0.110 0.000 0.219 267 A C 2.312 179.779 177.584 -0.194 0.000 1.191 267 A CA 2.317 54.276 52.037 -0.128 0.000 0.638 267 A CB -1.376 17.581 19.000 -0.072 0.000 0.823 267 A HN 0.540 nan 8.150 nan 0.000 0.451 268 L N -1.201 119.816 121.223 -0.344 0.000 2.109 268 L HA -0.104 4.170 4.340 -0.110 0.000 0.207 268 L C 3.026 179.599 176.870 -0.495 0.000 1.086 268 L CA 0.884 55.355 54.840 -0.614 0.000 0.760 268 L CB -0.557 40.872 42.059 -1.050 0.000 0.910 268 L HN 0.427 nan 8.230 nan 0.000 0.437 269 A N 0.389 122.982 122.820 -0.379 0.000 2.015 269 A HA -0.175 4.079 4.320 -0.110 0.000 0.219 269 A C 1.740 179.168 177.584 -0.261 0.000 1.163 269 A CA 2.017 53.900 52.037 -0.258 0.000 0.646 269 A CB -0.521 18.361 19.000 -0.196 0.000 0.806 269 A HN 0.542 nan 8.150 nan 0.000 0.448 270 N N -1.212 117.263 118.700 -0.375 0.000 2.197 270 N HA 0.372 5.046 4.740 -0.110 0.000 0.201 270 N C 0.271 175.561 175.510 -0.367 0.000 1.148 270 N CA 0.407 53.236 53.050 -0.367 0.000 0.883 270 N CB 0.449 38.573 38.487 -0.606 0.000 1.012 270 N HN 0.394 nan 8.380 nan 0.000 0.507 271 A N 1.102 123.761 122.820 -0.269 0.000 2.425 271 A HA 0.118 4.372 4.320 -0.110 0.000 0.249 271 A C 0.671 178.060 177.584 -0.325 0.000 1.084 271 A CA -0.133 51.691 52.037 -0.355 0.000 0.781 271 A CB 0.288 19.237 19.000 -0.084 0.000 1.019 271 A HN 0.335 nan 8.150 nan 0.000 0.490 272 D N 0.767 120.934 120.400 -0.388 0.000 2.338 272 D HA 0.068 4.642 4.640 -0.110 0.000 0.208 272 D C 0.008 176.162 176.300 -0.244 0.000 0.997 272 D CA 0.477 54.307 54.000 -0.285 0.000 0.880 272 D CB -0.023 40.607 40.800 -0.283 0.000 0.980 272 D HN 0.171 nan 8.370 nan 0.000 0.509 273 V N 1.246 121.025 119.914 -0.226 0.000 2.525 273 V HA 0.411 4.465 4.120 -0.110 0.000 0.299 273 V C -0.724 175.319 176.094 -0.085 0.000 1.034 273 V CA -0.895 61.307 62.300 -0.164 0.000 0.863 273 V CB 2.449 34.198 31.823 -0.122 0.000 0.999 273 V HN -0.056 nan 8.190 nan 0.000 0.423 274 V N 5.946 125.812 119.914 -0.080 0.000 2.487 274 V HA 0.499 4.553 4.120 -0.110 0.000 0.298 274 V C -0.199 176.019 176.094 0.207 0.000 1.028 274 V CA -0.455 61.904 62.300 0.097 0.000 0.860 274 V CB 1.860 33.799 31.823 0.194 0.000 0.991 274 V HN 0.913 nan 8.190 nan 0.000 0.427 275 M N 6.481 126.210 119.600 0.215 0.000 2.047 275 M HA 0.546 4.960 4.480 -0.110 0.000 0.342 275 M C -1.408 175.008 176.300 0.194 0.000 1.058 275 M CA -0.449 54.967 55.300 0.194 0.000 0.991 275 M CB 0.602 33.307 32.600 0.176 0.000 1.474 275 M HN 0.532 nan 8.290 nan 0.000 0.419 276 L N 5.764 127.099 121.223 0.187 0.000 2.319 276 L HA 0.429 4.703 4.340 -0.110 0.000 0.280 276 L C -0.765 176.150 176.870 0.076 0.000 1.099 276 L CA -0.688 54.235 54.840 0.138 0.000 0.828 276 L CB 1.094 43.211 42.059 0.097 0.000 1.150 276 L HN 0.423 nan 8.230 nan 0.000 0.442 277 V N 2.512 122.466 119.914 0.066 0.000 2.349 277 V HA 0.373 4.427 4.120 -0.110 0.000 0.284 277 V C 0.804 176.920 176.094 0.037 0.000 1.014 277 V CA -0.516 61.803 62.300 0.031 0.000 0.826 277 V CB 1.125 32.953 31.823 0.008 0.000 1.009 277 V HN 0.997 nan 8.190 nan 0.000 0.431 278 G N 4.214 113.030 108.800 0.027 0.000 2.412 278 G HA2 0.057 3.951 3.960 -0.110 0.000 0.297 278 G HA3 0.057 3.951 3.960 -0.110 0.000 0.297 278 G C 0.162 175.079 174.900 0.029 0.000 0.965 278 G CA 0.542 45.662 45.100 0.034 0.000 1.134 278 G HN 1.647 nan 8.290 nan 0.000 0.511 279 A N 0.401 123.228 122.820 0.011 0.000 2.402 279 A HA 0.819 5.072 4.320 -0.110 0.000 0.291 279 A C 0.149 177.709 177.584 -0.041 0.000 1.051 279 A CA -0.685 51.351 52.037 -0.002 0.000 0.716 279 A CB 1.200 20.219 19.000 0.032 0.000 1.223 279 A HN 0.495 nan 8.150 nan 0.000 0.425 280 R N 1.426 121.883 120.500 -0.072 0.000 2.457 280 R HA 0.429 4.703 4.340 -0.110 0.000 0.284 280 R C -0.376 175.838 176.300 -0.143 0.000 1.024 280 R CA -0.548 55.490 56.100 -0.104 0.000 1.025 280 R CB 1.097 31.339 30.300 -0.096 0.000 1.063 280 R HN 0.684 nan 8.270 nan 0.000 0.493 281 L N 4.716 125.823 121.223 -0.193 0.000 2.583 281 L HA 0.057 4.331 4.340 -0.110 0.000 0.239 281 L C 0.067 176.787 176.870 -0.251 0.000 1.347 281 L CA -0.389 54.294 54.840 -0.262 0.000 1.246 281 L CB -1.193 40.617 42.059 -0.416 0.000 1.496 281 L HN 0.665 nan 8.230 nan 0.000 0.413 282 N N -0.706 117.828 118.700 -0.277 0.000 2.681 282 N HA 0.085 4.759 4.740 -0.110 0.000 0.311 282 N C 1.019 176.163 175.510 -0.611 0.000 1.303 282 N CA -0.786 52.058 53.050 -0.344 0.000 0.926 282 N CB 0.002 38.437 38.487 -0.087 0.000 1.136 282 N HN 0.268 nan 8.380 nan 0.000 0.592 283 W N -0.555 120.404 121.300 -0.568 0.000 2.364 283 W HA -0.023 4.572 4.660 -0.108 0.000 0.281 283 W C 0.777 177.212 176.519 -0.140 0.000 1.219 283 W CA 0.339 57.470 57.345 -0.357 0.000 1.220 283 W CB -1.203 28.247 29.460 -0.018 0.000 1.127 283 W HN 0.316 nan 8.180 nan 0.000 0.556 284 L N 0.878 121.448 121.223 -1.089 0.000 2.362 284 L HA -0.081 4.193 4.340 -0.110 0.000 0.219 284 L C 2.130 178.783 176.870 -0.363 0.000 1.134 284 L CA 0.893 55.157 54.840 -0.960 0.000 0.807 284 L CB -0.495 41.007 42.059 -0.928 0.000 0.927 284 L HN -0.047 nan 8.230 nan 0.000 0.447 285 L N -0.472 120.622 121.223 -0.215 0.000 2.910 285 L HA 0.322 4.596 4.340 -0.110 0.000 0.252 285 L C 1.216 178.211 176.870 0.208 0.000 1.195 285 L CA -0.119 54.771 54.840 0.083 0.000 1.003 285 L CB 0.142 42.294 42.059 0.154 0.000 1.328 285 L HN 0.211 nan 8.230 nan 0.000 0.540 286 A N 0.021 122.887 122.820 0.077 0.000 2.798 286 A HA -0.299 3.954 4.320 -0.110 0.000 0.282 286 A C 0.842 178.534 177.584 0.180 0.000 1.464 286 A CA 1.249 53.410 52.037 0.207 0.000 0.844 286 A CB -2.141 17.053 19.000 0.323 0.000 1.006 286 A HN 0.785 nan 8.150 nan 0.000 0.577 287 H N -3.715 115.364 119.070 0.015 0.000 3.211 287 H HA -0.233 4.257 4.556 -0.109 0.000 0.240 287 H C 1.840 176.971 175.328 -0.328 0.000 1.148 287 H CA 1.883 57.863 56.048 -0.113 0.000 1.160 287 H CB -1.677 28.061 29.762 -0.041 0.000 1.232 287 H HN 2.446 nan 8.280 nan 0.000 0.321 288 G N -0.288 108.197 108.800 -0.525 0.000 2.148 288 G HA2 -0.373 3.521 3.960 -0.110 0.000 0.254 288 G HA3 -0.373 3.521 3.960 -0.110 0.000 0.254 288 G C 0.887 175.323 174.900 -0.772 0.000 0.981 288 G CA 1.386 45.705 45.100 -1.302 0.000 0.670 288 G HN 0.544 nan 8.290 nan 0.000 0.528 289 K N -0.141 120.126 120.400 -0.221 0.000 3.216 289 K HA 0.352 4.606 4.320 -0.110 0.000 0.207 289 K C 1.198 177.948 176.600 0.249 0.000 1.115 289 K CA 0.100 56.413 56.287 0.044 0.000 1.370 289 K CB 0.087 32.626 32.500 0.066 0.000 1.892 289 K HN 0.153 nan 8.250 nan 0.000 0.473 290 K N 0.421 120.971 120.400 0.251 0.000 2.466 290 K HA -0.021 4.233 4.320 -0.110 0.000 0.278 290 K C 0.250 177.052 176.600 0.337 0.000 1.048 290 K CA 1.149 57.587 56.287 0.250 0.000 1.088 290 K CB 0.008 32.618 32.500 0.183 0.000 0.884 290 K HN 0.589 nan 8.250 nan 0.000 0.478 291 G N 2.967 111.904 108.800 0.229 0.000 2.157 291 G HA2 -0.226 3.668 3.960 -0.110 0.000 0.239 291 G HA3 -0.226 3.668 3.960 -0.110 0.000 0.239 291 G C -0.805 174.095 174.900 -0.001 0.000 0.982 291 G CA 0.051 45.209 45.100 0.097 0.000 0.650 291 G HN 0.567 nan 8.290 nan 0.000 0.527 292 W N 0.442 121.760 121.300 0.030 0.000 2.706 292 W HA 0.818 5.412 4.660 -0.110 0.000 0.346 292 W C 0.544 177.058 176.519 -0.009 0.000 1.071 292 W CA -0.474 56.883 57.345 0.019 0.000 1.206 292 W CB 1.230 30.735 29.460 0.074 0.000 1.413 292 W HN 0.513 nan 8.180 nan 0.000 0.542 293 A N 1.146 124.080 122.820 0.190 0.000 2.466 293 A HA 0.441 4.695 4.320 -0.110 0.000 0.238 293 A C 1.203 178.850 177.584 0.104 0.000 1.074 293 A CA 0.543 52.627 52.037 0.077 0.000 0.774 293 A CB 0.171 19.160 19.000 -0.018 0.000 1.015 293 A HN 1.039 nan 8.150 nan 0.000 0.498 294 A N 0.600 123.450 122.820 0.051 0.000 2.067 294 A HA 0.063 4.317 4.320 -0.110 0.000 0.217 294 A C 0.936 178.537 177.584 0.027 0.000 1.156 294 A CA 1.578 53.644 52.037 0.048 0.000 0.683 294 A CB -0.182 18.836 19.000 0.029 0.000 0.808 294 A HN 0.864 nan 8.150 nan 0.000 0.455 295 D N -1.542 118.856 120.400 -0.002 0.000 2.673 295 D HA 0.083 4.656 4.640 -0.110 0.000 0.278 295 D C -0.398 175.850 176.300 -0.086 0.000 1.393 295 D CA -0.141 53.840 54.000 -0.032 0.000 0.805 295 D CB -1.388 39.390 40.800 -0.036 0.000 1.110 295 D HN -0.006 nan 8.370 nan 0.000 0.476 296 T N 1.349 115.837 114.554 -0.111 0.000 2.867 296 T HA -0.045 4.238 4.350 -0.110 0.000 0.290 296 T C 0.300 174.763 174.700 -0.395 0.000 1.025 296 T CA 0.562 62.493 62.100 -0.281 0.000 1.146 296 T CB 0.598 69.233 68.868 -0.388 0.000 1.024 296 T HN 0.183 nan 8.240 nan 0.000 0.519 297 Q N 1.598 121.173 119.800 -0.375 0.000 2.256 297 Q HA 0.514 4.788 4.340 -0.110 0.000 0.257 297 Q C -0.933 174.851 176.000 -0.359 0.000 0.936 297 Q CA -0.479 55.161 55.803 -0.271 0.000 0.903 297 Q CB 1.258 29.916 28.738 -0.134 0.000 1.263 297 Q HN 0.544 nan 8.270 nan 0.000 0.440 298 F N 1.739 121.686 119.950 -0.006 0.000 2.480 298 F HA 0.518 4.979 4.527 -0.111 0.000 0.329 298 F C -0.032 175.770 175.800 0.003 0.000 1.091 298 F CA -0.755 57.248 58.000 0.004 0.000 0.972 298 F CB 1.139 40.121 39.000 -0.029 0.000 1.150 298 F HN 0.313 nan 8.300 nan 0.000 0.467 299 I N 2.213 122.915 120.570 0.221 0.000 2.404 299 I HA 0.366 4.470 4.170 -0.110 0.000 0.293 299 I C -0.742 175.457 176.117 0.136 0.000 0.992 299 I CA -0.600 60.782 61.300 0.137 0.000 1.149 299 I CB 1.891 39.950 38.000 0.098 0.000 1.315 299 I HN 0.531 nan 8.210 nan 0.000 0.446 300 Q N 6.106 125.951 119.800 0.076 0.000 2.320 300 Q HA 0.464 4.738 4.340 -0.110 0.000 0.268 300 Q C -1.805 174.203 176.000 0.013 0.000 1.023 300 Q CA -0.843 54.984 55.803 0.039 0.000 0.744 300 Q CB 1.516 30.251 28.738 -0.005 0.000 1.246 300 Q HN 0.505 nan 8.270 nan 0.000 0.462 301 L N 4.140 125.368 121.223 0.008 0.000 2.260 301 L HA 0.484 4.757 4.340 -0.110 0.000 0.289 301 L C -0.308 176.559 176.870 -0.006 0.000 1.057 301 L CA 0.491 55.325 54.840 -0.009 0.000 0.811 301 L CB 1.117 43.158 42.059 -0.029 0.000 1.184 301 L HN 0.594 nan 8.230 nan 0.000 0.429 302 D N 2.044 122.439 120.400 -0.008 0.000 2.655 302 D HA 0.197 4.771 4.640 -0.110 0.000 0.229 302 D C 0.468 176.766 176.300 -0.004 0.000 1.229 302 D CA -0.504 53.492 54.000 -0.006 0.000 0.807 302 D CB 2.373 43.163 40.800 -0.018 0.000 1.514 302 D HN 0.398 nan 8.370 nan 0.000 0.444 303 I N 1.103 121.674 120.570 0.002 0.000 3.059 303 I HA -0.047 4.057 4.170 -0.110 0.000 0.270 303 I C 0.179 176.295 176.117 -0.002 0.000 1.238 303 I CA 0.714 62.018 61.300 0.006 0.000 1.478 303 I CB 0.384 38.396 38.000 0.020 0.000 1.097 303 I HN 0.148 nan 8.210 nan 0.000 0.455 304 E N 1.615 121.808 120.200 -0.011 0.000 2.073 304 E HA 0.232 4.516 4.350 -0.110 0.000 0.269 304 E C -1.769 174.820 176.600 -0.019 0.000 0.917 304 E CA -3.117 53.273 56.400 -0.017 0.000 0.757 304 E CB 0.925 30.609 29.700 -0.027 0.000 1.111 304 E HN 0.053 nan 8.360 nan 0.000 0.410 305 P HA -0.188 nan 4.420 nan 0.000 0.219 305 P C 0.756 178.043 177.300 -0.022 0.000 1.146 305 P CA 1.049 64.139 63.100 -0.016 0.000 0.808 305 P CB 0.437 32.130 31.700 -0.011 0.000 0.779 306 Q N -0.225 119.561 119.800 -0.023 0.000 2.226 306 Q HA -0.194 4.080 4.340 -0.110 0.000 0.204 306 Q C 2.063 178.044 176.000 -0.032 0.000 0.975 306 Q CA 1.239 57.026 55.803 -0.026 0.000 0.866 306 Q CB -0.295 28.428 28.738 -0.026 0.000 0.915 306 Q HN 0.240 nan 8.270 nan 0.000 0.440 307 E N 0.157 120.335 120.200 -0.037 0.000 2.358 307 E HA -0.060 4.223 4.350 -0.110 0.000 0.195 307 E C 0.006 176.572 176.600 -0.057 0.000 1.010 307 E CA 0.142 56.514 56.400 -0.047 0.000 0.856 307 E CB 0.271 29.940 29.700 -0.051 0.000 0.795 307 E HN 0.089 nan 8.360 nan 0.000 0.504 308 I N 2.192 122.734 120.570 -0.047 0.000 2.588 308 I HA -0.007 4.096 4.170 -0.110 0.000 0.283 308 I C 0.160 176.245 176.117 -0.053 0.000 1.119 308 I CA 0.394 61.663 61.300 -0.052 0.000 1.419 308 I CB 0.147 38.127 38.000 -0.034 0.000 1.394 308 I HN 0.119 nan 8.210 nan 0.000 0.562 309 D N 3.078 123.436 120.400 -0.070 0.000 2.907 309 D HA -0.164 4.410 4.640 -0.110 0.000 0.226 309 D C 1.425 177.686 176.300 -0.064 0.000 1.141 309 D CA 1.186 55.147 54.000 -0.066 0.000 0.779 309 D CB -0.874 39.901 40.800 -0.041 0.000 1.095 309 D HN 0.754 nan 8.370 nan 0.000 0.430 310 S N -1.278 114.377 115.700 -0.076 0.000 2.395 310 S HA -0.049 4.355 4.470 -0.110 0.000 0.225 310 S C 1.517 176.087 174.600 -0.050 0.000 1.027 310 S CA 1.224 59.391 58.200 -0.054 0.000 0.965 310 S CB 0.315 63.486 63.200 -0.048 0.000 0.812 310 S HN 0.317 nan 8.310 nan 0.000 0.482 311 N N 0.196 118.845 118.700 -0.084 0.000 3.170 311 N HA 0.306 4.980 4.740 -0.110 0.000 0.235 311 N C -0.254 175.189 175.510 -0.112 0.000 1.037 311 N CA 0.016 53.020 53.050 -0.076 0.000 1.160 311 N CB 0.352 38.804 38.487 -0.059 0.000 1.606 311 N HN 0.053 nan 8.380 nan 0.000 0.580 312 R N 1.160 121.544 120.500 -0.194 0.000 2.536 312 R HA 0.485 4.758 4.340 -0.110 0.000 0.279 312 R C -2.535 173.700 176.300 -0.109 0.000 1.001 312 R CA -1.903 54.105 56.100 -0.154 0.000 1.027 312 R CB -0.119 30.058 30.300 -0.206 0.000 1.096 312 R HN 0.122 nan 8.270 nan 0.000 0.502 313 P HA 0.139 nan 4.420 nan 0.000 0.271 313 P C -0.329 176.992 177.300 0.034 0.000 1.216 313 P CA -0.013 63.082 63.100 -0.008 0.000 0.771 313 P CB 0.481 32.187 31.700 0.010 0.000 0.864 314 I N 2.617 123.196 120.570 0.016 0.000 2.312 314 I HA 0.175 4.279 4.170 -0.110 0.000 0.290 314 I C 1.428 177.586 176.117 0.069 0.000 1.008 314 I CA -0.524 60.810 61.300 0.056 0.000 1.226 314 I CB 0.489 38.486 38.000 -0.005 0.000 1.371 314 I HN 0.427 nan 8.210 nan 0.000 0.468 315 A N 6.927 129.810 122.820 0.105 0.000 1.865 315 A HA -0.038 4.216 4.320 -0.110 0.000 0.217 315 A C 0.938 178.547 177.584 0.042 0.000 1.191 315 A CA 1.412 53.483 52.037 0.057 0.000 0.623 315 A CB -0.040 18.985 19.000 0.042 0.000 0.826 315 A HN 0.475 nan 8.150 nan 0.000 0.444 316 V N 1.042 120.988 119.914 0.054 0.000 2.380 316 V HA 0.296 4.350 4.120 -0.110 0.000 0.272 316 V C -2.893 173.223 176.094 0.036 0.000 1.011 316 V CA -1.738 60.584 62.300 0.036 0.000 0.826 316 V CB 1.177 33.019 31.823 0.033 0.000 1.040 316 V HN 0.166 nan 8.190 nan 0.000 0.441 317 P HA 0.219 nan 4.420 nan 0.000 0.271 317 P C -0.510 176.796 177.300 0.009 0.000 1.216 317 P CA 0.041 63.148 63.100 0.011 0.000 0.776 317 P CB 1.010 32.710 31.700 0.001 0.000 0.881 318 V N 4.093 124.010 119.914 0.004 0.000 2.380 318 V HA 0.119 4.173 4.120 -0.110 0.000 0.268 318 V C -0.074 176.016 176.094 -0.006 0.000 1.008 318 V CA -0.648 61.651 62.300 -0.002 0.000 0.823 318 V CB 1.494 33.313 31.823 -0.008 0.000 1.053 318 V HN 0.221 nan 8.190 nan 0.000 0.446 319 V N 4.022 123.933 119.914 -0.004 0.000 2.408 319 V HA 0.889 4.943 4.120 -0.110 0.000 0.267 319 V C 0.895 176.987 176.094 -0.003 0.000 1.047 319 V CA 0.743 63.040 62.300 -0.004 0.000 0.937 319 V CB 0.564 32.384 31.823 -0.004 0.000 0.999 319 V HN 0.998 nan 8.190 nan 0.000 0.472 320 G N 3.997 112.796 108.800 -0.002 0.000 2.315 320 G HA2 0.247 4.141 3.960 -0.110 0.000 0.294 320 G HA3 0.247 4.141 3.960 -0.110 0.000 0.294 320 G C -1.327 173.577 174.900 0.006 0.000 1.300 320 G CA -0.540 44.561 45.100 0.002 0.000 0.843 320 G HN 0.698 nan 8.290 nan 0.000 0.527 321 D N -0.582 119.825 120.400 0.011 0.000 2.399 321 D HA 0.150 4.724 4.640 -0.110 0.000 0.241 321 D C 1.062 177.366 176.300 0.007 0.000 1.133 321 D CA -0.415 53.597 54.000 0.020 0.000 0.890 321 D CB 1.808 42.625 40.800 0.028 0.000 1.201 321 D HN 0.143 nan 8.370 nan 0.000 0.432 322 I N 2.375 122.953 120.570 0.014 0.000 2.286 322 I HA -0.232 3.872 4.170 -0.110 0.000 0.248 322 I C 2.696 178.796 176.117 -0.029 0.000 1.115 322 I CA 1.646 62.942 61.300 -0.007 0.000 1.392 322 I CB -0.447 37.560 38.000 0.012 0.000 1.065 322 I HN 0.687 nan 8.210 nan 0.000 0.418 323 A N -0.386 122.420 122.820 -0.024 0.000 1.883 323 A HA -0.217 4.037 4.320 -0.110 0.000 0.217 323 A C 2.492 180.057 177.584 -0.032 0.000 1.186 323 A CA 2.355 54.371 52.037 -0.035 0.000 0.624 323 A CB -0.963 18.015 19.000 -0.036 0.000 0.822 323 A HN 0.409 nan 8.150 nan 0.000 0.444 324 S N 0.206 115.893 115.700 -0.022 0.000 2.383 324 S HA -0.099 4.305 4.470 -0.110 0.000 0.227 324 S C 2.233 176.818 174.600 -0.025 0.000 1.026 324 S CA 1.389 59.579 58.200 -0.018 0.000 0.981 324 S CB -0.281 62.914 63.200 -0.009 0.000 0.818 324 S HN 0.631 nan 8.310 nan 0.000 0.472 325 S N 1.624 117.304 115.700 -0.033 0.000 2.368 325 S HA 0.057 4.461 4.470 -0.110 0.000 0.224 325 S C 1.870 176.422 174.600 -0.080 0.000 1.029 325 S CA 0.915 59.087 58.200 -0.047 0.000 0.988 325 S CB -0.261 62.909 63.200 -0.050 0.000 0.838 325 S HN 0.332 nan 8.310 nan 0.000 0.462 326 M N 1.187 120.727 119.600 -0.100 0.000 2.279 326 M HA -0.038 4.376 4.480 -0.110 0.000 0.264 326 M C 2.220 178.476 176.300 -0.074 0.000 1.062 326 M CA 1.230 56.444 55.300 -0.143 0.000 1.099 326 M CB -1.256 31.261 32.600 -0.138 0.000 1.394 326 M HN 0.282 nan 8.290 nan 0.000 0.426 327 Q N 0.060 119.837 119.800 -0.038 0.000 2.046 327 Q HA -0.042 4.232 4.340 -0.110 0.000 0.200 327 Q C 2.044 178.048 176.000 0.007 0.000 0.975 327 Q CA 2.137 57.935 55.803 -0.008 0.000 0.836 327 Q CB -0.666 28.067 28.738 -0.008 0.000 0.896 327 Q HN 0.516 nan 8.270 nan 0.000 0.428 328 G N 0.142 108.941 108.800 -0.002 0.000 2.418 328 G HA2 -0.234 3.660 3.960 -0.110 0.000 0.217 328 G HA3 -0.234 3.660 3.960 -0.110 0.000 0.217 328 G C 1.322 176.243 174.900 0.034 0.000 1.158 328 G CA 1.065 46.173 45.100 0.014 0.000 0.771 328 G HN 0.270 nan 8.290 nan 0.000 0.545 329 M N -0.312 119.289 119.600 0.003 0.000 2.132 329 M HA 0.047 4.461 4.480 -0.110 0.000 0.263 329 M C 2.496 178.932 176.300 0.225 0.000 1.065 329 M CA 0.811 56.139 55.300 0.045 0.000 1.122 329 M CB -0.940 31.525 32.600 -0.224 0.000 1.365 329 M HN 0.202 nan 8.290 nan 0.000 0.411 330 L N 0.705 122.043 121.223 0.193 0.000 2.017 330 L HA -0.050 4.224 4.340 -0.110 0.000 0.208 330 L C 2.679 179.636 176.870 0.145 0.000 1.073 330 L CA 2.095 57.088 54.840 0.255 0.000 0.745 330 L CB -1.336 40.828 42.059 0.175 0.000 0.894 330 L HN 0.258 nan 8.230 nan 0.000 0.432 331 A N -1.047 121.830 122.820 0.095 0.000 1.933 331 A HA -0.251 4.002 4.320 -0.110 0.000 0.218 331 A C 2.271 179.901 177.584 0.077 0.000 1.175 331 A CA 1.770 53.848 52.037 0.068 0.000 0.628 331 A CB -0.542 18.485 19.000 0.046 0.000 0.814 331 A HN 0.479 nan 8.150 nan 0.000 0.444 332 E N -0.497 119.762 120.200 0.099 0.000 2.150 332 E HA -0.124 4.160 4.350 -0.110 0.000 0.193 332 E C 1.746 178.423 176.600 0.127 0.000 0.985 332 E CA 1.015 57.478 56.400 0.104 0.000 0.814 332 E CB -0.294 29.472 29.700 0.111 0.000 0.752 332 E HN 0.433 nan 8.360 nan 0.000 0.466 333 L N 0.597 121.919 121.223 0.165 0.000 2.027 333 L HA -0.081 4.193 4.340 -0.110 0.000 0.206 333 L C 1.807 178.711 176.870 0.056 0.000 1.074 333 L CA 1.838 56.756 54.840 0.131 0.000 0.745 333 L CB -0.441 41.666 42.059 0.080 0.000 0.898 333 L HN -0.073 nan 8.230 nan 0.000 0.433 334 K N -0.491 119.936 120.400 0.046 0.000 2.152 334 K HA -0.147 4.107 4.320 -0.110 0.000 0.206 334 K C 2.138 178.756 176.600 0.029 0.000 1.048 334 K CA 1.165 57.465 56.287 0.022 0.000 0.933 334 K CB -0.282 32.232 32.500 0.024 0.000 0.721 334 K HN 0.346 nan 8.250 nan 0.000 0.447 335 Q N 0.049 119.875 119.800 0.044 0.000 2.172 335 Q HA 0.004 4.277 4.340 -0.110 0.000 0.200 335 Q C -0.164 175.865 176.000 0.049 0.000 0.964 335 Q CA 1.071 56.899 55.803 0.042 0.000 0.855 335 Q CB -0.003 28.762 28.738 0.044 0.000 0.918 335 Q HN 0.295 nan 8.270 nan 0.000 0.444 336 N N 0.208 118.949 118.700 0.070 0.000 2.750 336 N HA 0.098 4.772 4.740 -0.110 0.000 0.253 336 N C -1.158 174.431 175.510 0.132 0.000 1.408 336 N CA -0.138 52.966 53.050 0.090 0.000 0.780 336 N CB 1.349 39.893 38.487 0.095 0.000 1.191 336 N HN -0.008 nan 8.380 nan 0.000 0.511 337 T N -0.845 113.758 114.554 0.082 0.000 2.813 337 T HA 0.595 4.879 4.350 -0.110 0.000 0.297 337 T C -0.097 174.695 174.700 0.153 0.000 1.036 337 T CA -0.284 61.841 62.100 0.041 0.000 1.044 337 T CB 0.466 69.318 68.868 -0.026 0.000 0.993 337 T HN 0.310 nan 8.240 nan 0.000 0.535 338 F N -2.242 117.684 119.950 -0.040 0.000 2.770 338 F HA 0.658 5.120 4.527 -0.108 0.000 0.313 338 F C -1.539 174.237 175.800 -0.040 0.000 1.154 338 F CA -1.036 56.945 58.000 -0.031 0.000 0.923 338 F CB 1.060 40.046 39.000 -0.023 0.000 1.301 338 F HN 0.679 nan 8.300 nan 0.000 0.449 339 T N 1.351 115.966 114.554 0.102 0.000 2.881 339 T HA 0.463 4.747 4.350 -0.110 0.000 0.290 339 T C -0.772 174.057 174.700 0.216 0.000 1.000 339 T CA -0.630 61.459 62.100 -0.019 0.000 0.978 339 T CB 1.668 70.538 68.868 0.005 0.000 0.997 339 T HN 0.840 nan 8.240 nan 0.000 0.443 340 T N 5.583 120.256 114.554 0.199 0.000 2.946 340 T HA 0.151 4.435 4.350 -0.110 0.000 0.311 340 T C -2.224 172.604 174.700 0.213 0.000 1.063 340 T CA -0.508 61.761 62.100 0.283 0.000 1.139 340 T CB 0.006 69.050 68.868 0.293 0.000 0.994 340 T HN 0.289 nan 8.240 nan 0.000 0.547 341 P HA 0.055 nan 4.420 nan 0.000 0.264 341 P C 0.816 178.230 177.300 0.190 0.000 1.193 341 P CA -0.262 62.940 63.100 0.170 0.000 0.763 341 P CB 0.420 32.209 31.700 0.149 0.000 0.810 342 L N 5.996 127.297 121.223 0.129 0.000 2.042 342 L HA -0.182 4.092 4.340 -0.110 0.000 0.210 342 L C 2.215 179.157 176.870 0.120 0.000 1.076 342 L CA 1.747 56.650 54.840 0.104 0.000 0.749 342 L CB -0.965 41.134 42.059 0.066 0.000 0.893 342 L HN 0.225 nan 8.230 nan 0.000 0.432 343 V N -0.425 119.570 119.914 0.135 0.000 2.317 343 V HA -0.358 3.696 4.120 -0.110 0.000 0.251 343 V C 2.116 178.349 176.094 0.230 0.000 1.065 343 V CA 2.612 65.002 62.300 0.150 0.000 1.049 343 V CB -0.650 31.256 31.823 0.138 0.000 0.651 343 V HN 0.793 nan 8.190 nan 0.000 0.450 344 W N 0.757 122.094 121.300 0.061 0.000 2.355 344 W HA -0.201 4.395 4.660 -0.107 0.000 0.309 344 W C 2.613 179.182 176.519 0.083 0.000 1.206 344 W CA 1.589 58.981 57.345 0.077 0.000 1.284 344 W CB -0.192 29.305 29.460 0.061 0.000 1.145 344 W HN 0.191 nan 8.180 nan 0.000 0.502 345 R N 0.293 120.804 120.500 0.018 0.000 2.083 345 R HA -0.199 4.075 4.340 -0.110 0.000 0.237 345 R C 1.728 177.957 176.300 -0.119 0.000 1.137 345 R CA 2.146 58.161 56.100 -0.140 0.000 0.951 345 R CB -0.707 29.584 30.300 -0.016 0.000 0.851 345 R HN 0.111 nan 8.270 nan 0.000 0.434 346 D N 0.717 121.101 120.400 -0.026 0.000 2.117 346 D HA -0.150 4.424 4.640 -0.110 0.000 0.197 346 D C 1.896 178.176 176.300 -0.033 0.000 0.987 346 D CA 1.271 55.257 54.000 -0.024 0.000 0.829 346 D CB -0.258 40.549 40.800 0.011 0.000 0.961 346 D HN 0.370 nan 8.370 nan 0.000 0.460 347 I N -1.274 119.301 120.570 0.007 0.000 2.233 347 I HA -0.169 3.934 4.170 -0.110 0.000 0.243 347 I C 2.142 178.220 176.117 -0.064 0.000 1.093 347 I CA 0.865 62.182 61.300 0.030 0.000 1.380 347 I CB -0.629 37.472 38.000 0.168 0.000 1.067 347 I HN -0.083 nan 8.210 nan 0.000 0.413 348 L N 1.867 122.965 121.223 -0.208 0.000 2.010 348 L HA -0.313 3.960 4.340 -0.110 0.000 0.219 348 L C 2.471 179.234 176.870 -0.178 0.000 1.077 348 L CA 2.644 57.315 54.840 -0.282 0.000 0.773 348 L CB -1.237 40.506 42.059 -0.526 0.000 0.892 348 L HN 0.414 nan 8.230 nan 0.000 0.436 349 N N -0.611 117.994 118.700 -0.158 0.000 2.205 349 N HA -0.189 4.485 4.740 -0.110 0.000 0.186 349 N C 1.769 177.210 175.510 -0.115 0.000 1.015 349 N CA 0.675 53.652 53.050 -0.121 0.000 0.862 349 N CB 0.058 38.485 38.487 -0.100 0.000 0.986 349 N HN 0.215 nan 8.380 nan 0.000 0.429 350 I N 0.716 121.212 120.570 -0.123 0.000 2.252 350 I HA -0.197 3.907 4.170 -0.110 0.000 0.245 350 I C 1.586 177.532 176.117 -0.285 0.000 1.102 350 I CA 1.667 62.855 61.300 -0.187 0.000 1.385 350 I CB -1.105 36.774 38.000 -0.200 0.000 1.064 350 I HN 0.220 nan 8.210 nan 0.000 0.414 351 H N 0.422 119.296 119.070 -0.327 0.000 2.428 351 H HA -0.027 4.462 4.556 -0.111 0.000 0.296 351 H C 2.171 177.379 175.328 -0.201 0.000 1.062 351 H CA 1.046 56.894 56.048 -0.333 0.000 1.350 351 H CB 0.011 29.425 29.762 -0.581 0.000 1.403 351 H HN 0.219 nan 8.280 nan 0.000 0.533 352 K N 0.023 120.382 120.400 -0.069 0.000 2.057 352 K HA -0.172 4.081 4.320 -0.110 0.000 0.206 352 K C 2.143 178.698 176.600 -0.075 0.000 1.050 352 K CA 1.168 57.413 56.287 -0.069 0.000 0.935 352 K CB 0.120 32.567 32.500 -0.089 0.000 0.715 352 K HN 0.098 nan 8.250 nan 0.000 0.439 353 Q N 1.576 121.318 119.800 -0.097 0.000 2.046 353 Q HA -0.173 4.101 4.340 -0.110 0.000 0.200 353 Q C 1.849 177.791 176.000 -0.097 0.000 0.975 353 Q CA 1.756 57.501 55.803 -0.096 0.000 0.836 353 Q CB -0.101 28.573 28.738 -0.107 0.000 0.896 353 Q HN 0.283 nan 8.270 nan 0.000 0.428 354 Q N -0.211 119.511 119.800 -0.129 0.000 2.077 354 Q HA -0.179 4.095 4.340 -0.110 0.000 0.206 354 Q C 1.857 177.814 176.000 -0.072 0.000 0.989 354 Q CA 1.600 57.333 55.803 -0.118 0.000 0.853 354 Q CB -0.232 28.406 28.738 -0.167 0.000 0.907 354 Q HN 0.415 nan 8.270 nan 0.000 0.418 355 N N 0.345 119.011 118.700 -0.056 0.000 2.142 355 N HA -0.085 4.589 4.740 -0.110 0.000 0.186 355 N C 1.658 177.160 175.510 -0.014 0.000 1.023 355 N CA 1.321 54.355 53.050 -0.026 0.000 0.852 355 N CB -0.466 38.014 38.487 -0.011 0.000 0.998 355 N HN 0.269 nan 8.380 nan 0.000 0.424 356 A N 1.058 123.866 122.820 -0.020 0.000 1.940 356 A HA -0.241 4.013 4.320 -0.110 0.000 0.219 356 A C 2.249 179.845 177.584 0.019 0.000 1.176 356 A CA 1.917 53.954 52.037 0.000 0.000 0.631 356 A CB -0.704 18.285 19.000 -0.018 0.000 0.814 356 A HN 0.408 nan 8.150 nan 0.000 0.446 357 Q N 0.063 119.855 119.800 -0.014 0.000 2.046 357 Q HA -0.163 4.111 4.340 -0.110 0.000 0.200 357 Q C 1.912 177.925 176.000 0.021 0.000 0.975 357 Q CA 2.158 57.957 55.803 -0.006 0.000 0.836 357 Q CB -0.271 28.440 28.738 -0.046 0.000 0.896 357 Q HN 0.640 nan 8.270 nan 0.000 0.428 358 K N -0.200 120.193 120.400 -0.011 0.000 2.032 358 K HA -0.201 4.053 4.320 -0.110 0.000 0.209 358 K C 2.113 178.687 176.600 -0.043 0.000 1.048 358 K CA 1.775 58.044 56.287 -0.030 0.000 0.927 358 K CB -0.271 32.203 32.500 -0.043 0.000 0.712 358 K HN 0.299 nan 8.250 nan 0.000 0.441 359 M N 0.521 120.113 119.600 -0.012 0.000 2.159 359 M HA -0.179 4.235 4.480 -0.110 0.000 0.263 359 M C 2.083 178.399 176.300 0.027 0.000 1.063 359 M CA 1.648 56.947 55.300 -0.002 0.000 1.110 359 M CB -0.284 32.356 32.600 0.067 0.000 1.374 359 M HN 0.203 nan 8.290 nan 0.000 0.411 360 H N -0.047 119.012 119.070 -0.019 0.000 2.389 360 H HA -0.104 4.385 4.556 -0.113 0.000 0.299 360 H C 1.537 176.855 175.328 -0.017 0.000 1.081 360 H CA 1.767 57.813 56.048 -0.004 0.000 1.345 360 H CB 0.196 29.955 29.762 -0.005 0.000 1.393 360 H HN 0.407 nan 8.280 nan 0.000 0.520 361 E N 1.417 121.634 120.200 0.028 0.000 2.023 361 E HA -0.165 4.119 4.350 -0.110 0.000 0.196 361 E C 2.274 178.809 176.600 -0.108 0.000 1.003 361 E CA 0.928 57.309 56.400 -0.031 0.000 0.809 361 E CB -0.293 29.393 29.700 -0.023 0.000 0.755 361 E HN 0.504 nan 8.360 nan 0.000 0.449 362 K N 0.800 121.107 120.400 -0.155 0.000 2.059 362 K HA -0.146 4.107 4.320 -0.110 0.000 0.212 362 K C 2.464 179.037 176.600 -0.045 0.000 1.050 362 K CA 1.354 57.512 56.287 -0.214 0.000 0.927 362 K CB -0.423 31.698 32.500 -0.631 0.000 0.714 362 K HN 0.065 nan 8.250 nan 0.000 0.447 363 L N 1.003 122.215 121.223 -0.018 0.000 2.042 363 L HA -0.193 4.081 4.340 -0.110 0.000 0.210 363 L C 2.506 179.345 176.870 -0.052 0.000 1.076 363 L CA 1.715 56.577 54.840 0.038 0.000 0.749 363 L CB -0.574 41.484 42.059 -0.003 0.000 0.893 363 L HN 0.329 nan 8.230 nan 0.000 0.432 364 S N -3.013 112.574 115.700 -0.188 0.000 2.575 364 S HA 0.036 4.439 4.470 -0.110 0.000 0.215 364 S C 0.807 175.356 174.600 -0.086 0.000 0.966 364 S CA -0.341 57.745 58.200 -0.190 0.000 0.911 364 S CB -0.159 62.803 63.200 -0.396 0.000 0.780 364 S HN 0.189 nan 8.310 nan 0.000 0.514 365 T N 3.446 117.967 114.554 -0.055 0.000 2.727 365 T HA 0.297 4.581 4.350 -0.110 0.000 0.298 365 T C -0.525 174.174 174.700 -0.000 0.000 0.942 365 T CA -0.361 61.724 62.100 -0.025 0.000 0.997 365 T CB 0.848 69.702 68.868 -0.024 0.000 0.917 365 T HN 0.282 nan 8.240 nan 0.000 0.487 366 D N 3.015 123.414 120.400 -0.002 0.000 2.472 366 D HA 0.241 4.815 4.640 -0.110 0.000 0.237 366 D C 0.319 176.624 176.300 0.009 0.000 1.141 366 D CA 0.680 54.682 54.000 0.003 0.000 0.875 366 D CB 0.605 41.404 40.800 -0.002 0.000 1.192 366 D HN 0.622 nan 8.370 nan 0.000 0.450 367 T N 0.645 115.205 114.554 0.010 0.000 2.889 367 T HA 0.493 4.777 4.350 -0.110 0.000 0.315 367 T C -1.188 173.514 174.700 0.003 0.000 1.291 367 T CA -1.110 60.997 62.100 0.013 0.000 1.028 367 T CB 1.707 70.592 68.868 0.029 0.000 1.235 367 T HN 0.188 nan 8.240 nan 0.000 0.491 368 Q N 2.022 121.825 119.800 0.005 0.000 2.337 368 Q HA 0.473 4.747 4.340 -0.110 0.000 0.260 368 Q C -2.549 173.457 176.000 0.011 0.000 0.982 368 Q CA -1.217 54.586 55.803 -0.000 0.000 0.734 368 Q CB 1.806 30.544 28.738 -0.001 0.000 1.272 368 Q HN 0.685 nan 8.270 nan 0.000 0.461 369 P HA 0.248 nan 4.420 nan 0.000 0.274 369 P C -0.039 177.248 177.300 -0.021 0.000 1.256 369 P CA -0.615 62.480 63.100 -0.009 0.000 0.795 369 P CB 0.754 32.454 31.700 0.001 0.000 1.038 370 L N 1.404 122.593 121.223 -0.056 0.000 2.483 370 L HA 0.074 4.348 4.340 -0.110 0.000 0.276 370 L C 1.048 177.872 176.870 -0.077 0.000 1.213 370 L CA 0.057 54.855 54.840 -0.071 0.000 0.843 370 L CB -0.159 41.819 42.059 -0.134 0.000 1.107 370 L HN 0.625 nan 8.230 nan 0.000 0.487 371 N N -0.059 118.626 118.700 -0.025 0.000 2.741 371 N HA 0.167 4.841 4.740 -0.110 0.000 0.310 371 N C 0.355 175.854 175.510 -0.018 0.000 1.295 371 N CA -0.580 52.466 53.050 -0.007 0.000 0.893 371 N CB 0.214 38.797 38.487 0.161 0.000 1.247 371 N HN 0.324 nan 8.380 nan 0.000 0.596 372 Y N -1.222 119.154 120.300 0.127 0.000 2.224 372 Y HA 0.018 4.501 4.550 -0.112 0.000 0.289 372 Y C 1.526 177.399 175.900 -0.045 0.000 1.146 372 Y CA 1.300 59.419 58.100 0.032 0.000 1.182 372 Y CB -0.384 37.925 38.460 -0.251 0.000 0.983 372 Y HN 0.401 nan 8.280 nan 0.000 0.524 373 F N 0.521 120.616 119.950 0.242 0.000 2.098 373 F HA -0.178 4.281 4.527 -0.112 0.000 0.294 373 F C 2.179 178.038 175.800 0.098 0.000 1.107 373 F CA 1.408 59.497 58.000 0.148 0.000 1.234 373 F CB -0.839 38.222 39.000 0.102 0.000 1.002 373 F HN 0.162 nan 8.300 nan 0.000 0.472 374 N N 0.864 119.712 118.700 0.248 0.000 2.270 374 N HA -0.081 4.593 4.740 -0.110 0.000 0.181 374 N C 1.619 177.181 175.510 0.088 0.000 1.016 374 N CA 1.291 54.416 53.050 0.125 0.000 0.870 374 N CB -1.119 37.412 38.487 0.073 0.000 0.979 374 N HN 0.195 nan 8.380 nan 0.000 0.431 375 A N 1.215 124.081 122.820 0.078 0.000 1.877 375 A HA 0.013 4.267 4.320 -0.110 0.000 0.216 375 A C 2.329 180.014 177.584 0.168 0.000 1.186 375 A CA 1.176 53.234 52.037 0.034 0.000 0.620 375 A CB -0.969 17.933 19.000 -0.164 0.000 0.822 375 A HN 0.300 nan 8.150 nan 0.000 0.443 376 L N -0.527 120.854 121.223 0.264 0.000 2.141 376 L HA -0.123 4.151 4.340 -0.110 0.000 0.209 376 L C 2.888 179.843 176.870 0.140 0.000 1.094 376 L CA 1.219 56.193 54.840 0.223 0.000 0.763 376 L CB -0.328 41.810 42.059 0.132 0.000 0.908 376 L HN 0.533 nan 8.230 nan 0.000 0.437 377 S N 0.104 115.879 115.700 0.126 0.000 2.370 377 S HA -0.233 4.171 4.470 -0.110 0.000 0.226 377 S C 2.187 176.831 174.600 0.074 0.000 1.033 377 S CA 1.360 59.616 58.200 0.094 0.000 1.011 377 S CB -0.100 63.146 63.200 0.076 0.000 0.852 377 S HN 0.436 nan 8.310 nan 0.000 0.457 378 A N 0.757 123.616 122.820 0.064 0.000 1.908 378 A HA -0.010 4.244 4.320 -0.110 0.000 0.218 378 A C 2.373 179.989 177.584 0.053 0.000 1.181 378 A CA 1.849 53.912 52.037 0.044 0.000 0.627 378 A CB -1.063 17.949 19.000 0.019 0.000 0.818 378 A HN 0.480 nan 8.150 nan 0.000 0.445 379 V N 0.091 120.057 119.914 0.086 0.000 2.295 379 V HA -0.237 3.816 4.120 -0.110 0.000 0.246 379 V C 2.683 178.825 176.094 0.081 0.000 1.049 379 V CA 2.132 64.488 62.300 0.093 0.000 1.024 379 V CB -0.794 31.121 31.823 0.154 0.000 0.648 379 V HN 0.611 nan 8.190 nan 0.000 0.447 380 R N 0.203 120.756 120.500 0.088 0.000 2.083 380 R HA -0.219 4.055 4.340 -0.110 0.000 0.237 380 R C 2.044 178.393 176.300 0.082 0.000 1.137 380 R CA 2.285 58.440 56.100 0.091 0.000 0.951 380 R CB -0.639 29.718 30.300 0.094 0.000 0.851 380 R HN 0.510 nan 8.270 nan 0.000 0.434 381 D N -0.110 120.330 120.400 0.067 0.000 2.158 381 D HA -0.133 4.441 4.640 -0.110 0.000 0.197 381 D C 1.917 178.238 176.300 0.035 0.000 0.995 381 D CA 1.062 55.093 54.000 0.050 0.000 0.846 381 D CB -0.084 40.739 40.800 0.039 0.000 0.941 381 D HN 0.113 nan 8.370 nan 0.000 0.456 382 V N 0.724 120.658 119.914 0.033 0.000 2.379 382 V HA -0.142 3.912 4.120 -0.110 0.000 0.245 382 V C 2.538 178.645 176.094 0.021 0.000 1.044 382 V CA 0.901 63.212 62.300 0.017 0.000 1.036 382 V CB -0.290 31.537 31.823 0.007 0.000 0.664 382 V HN 0.210 nan 8.190 nan 0.000 0.453 383 L N 0.563 121.813 121.223 0.044 0.000 2.156 383 L HA -0.129 4.144 4.340 -0.110 0.000 0.208 383 L C 2.786 179.681 176.870 0.041 0.000 1.095 383 L CA 1.634 56.507 54.840 0.054 0.000 0.770 383 L CB -0.784 41.326 42.059 0.085 0.000 0.914 383 L HN 0.439 nan 8.230 nan 0.000 0.439 384 R N 0.380 120.908 120.500 0.047 0.000 2.159 384 R HA -0.169 4.104 4.340 -0.110 0.000 0.237 384 R C 1.285 177.510 176.300 -0.125 0.000 1.131 384 R CA 1.351 57.431 56.100 -0.034 0.000 0.982 384 R CB -0.353 29.969 30.300 0.037 0.000 0.868 384 R HN 0.325 nan 8.270 nan 0.000 0.453 385 E N 0.561 120.725 120.200 -0.061 0.000 2.489 385 E HA 0.064 4.348 4.350 -0.110 0.000 0.193 385 E C -0.130 176.437 176.600 -0.055 0.000 1.057 385 E CA 0.199 56.562 56.400 -0.062 0.000 0.866 385 E CB 0.251 29.932 29.700 -0.033 0.000 0.916 385 E HN 0.438 nan 8.360 nan 0.000 0.500 386 N N 1.281 119.954 118.700 -0.045 0.000 2.679 386 N HA 0.104 4.778 4.740 -0.110 0.000 0.302 386 N C 0.288 175.786 175.510 -0.020 0.000 1.941 386 N CA 0.020 53.057 53.050 -0.022 0.000 0.875 386 N CB 0.941 39.430 38.487 0.003 0.000 1.278 386 N HN 0.092 nan 8.380 nan 0.000 0.490 387 Q N 0.188 119.952 119.800 -0.061 0.000 2.541 387 Q HA -0.081 4.193 4.340 -0.110 0.000 0.215 387 Q C 0.675 176.663 176.000 -0.019 0.000 0.977 387 Q CA 0.824 56.597 55.803 -0.050 0.000 0.934 387 Q CB 0.115 28.764 28.738 -0.148 0.000 0.988 387 Q HN 0.439 nan 8.270 nan 0.000 0.521 388 D N 0.511 120.905 120.400 -0.010 0.000 2.336 388 D HA -0.027 4.546 4.640 -0.110 0.000 0.229 388 D C 0.633 176.954 176.300 0.036 0.000 1.061 388 D CA -0.067 53.938 54.000 0.007 0.000 0.875 388 D CB -0.312 40.507 40.800 0.031 0.000 0.904 388 D HN 0.278 nan 8.370 nan 0.000 0.525 389 I N -2.741 117.846 120.570 0.028 0.000 2.797 389 I HA 0.416 4.520 4.170 -0.110 0.000 0.310 389 I C -0.554 175.575 176.117 0.021 0.000 0.990 389 I CA -1.201 60.157 61.300 0.096 0.000 1.228 389 I CB 0.470 38.524 38.000 0.091 0.000 1.406 389 I HN -0.326 nan 8.210 nan 0.000 0.534 390 Y N 3.109 123.439 120.300 0.051 0.000 2.334 390 Y HA 0.619 5.110 4.550 -0.100 0.000 0.328 390 Y C -0.382 175.554 175.900 0.060 0.000 1.130 390 Y CA -0.505 57.627 58.100 0.054 0.000 1.163 390 Y CB 1.652 40.142 38.460 0.050 0.000 1.207 390 Y HN 0.512 nan 8.280 nan 0.000 0.471 391 L N 4.079 125.392 121.223 0.149 0.000 2.298 391 L HA 0.645 4.918 4.340 -0.110 0.000 0.284 391 L C -1.197 175.752 176.870 0.132 0.000 1.013 391 L CA -0.481 54.429 54.840 0.117 0.000 0.824 391 L CB 0.897 42.996 42.059 0.067 0.000 1.221 391 L HN 0.407 nan 8.230 nan 0.000 0.418 392 V N 5.639 125.634 119.914 0.134 0.000 2.532 392 V HA 0.531 4.585 4.120 -0.110 0.000 0.295 392 V C -0.237 175.906 176.094 0.082 0.000 1.041 392 V CA -0.672 61.709 62.300 0.136 0.000 0.926 392 V CB 1.658 33.581 31.823 0.166 0.000 0.992 392 V HN 0.888 nan 8.190 nan 0.000 0.457 393 N N 3.201 121.938 118.700 0.061 0.000 2.406 393 N HA 0.482 5.156 4.740 -0.110 0.000 0.283 393 N C -1.558 173.939 175.510 -0.022 0.000 1.074 393 N CA -0.437 52.615 53.050 0.003 0.000 0.916 393 N CB 2.545 41.021 38.487 -0.018 0.000 1.639 393 N HN 0.966 nan 8.380 nan 0.000 0.485 394 E N 2.135 122.307 120.200 -0.048 0.000 2.407 394 E HA 0.711 4.995 4.350 -0.110 0.000 0.279 394 E C -0.352 176.204 176.600 -0.073 0.000 1.012 394 E CA -0.933 55.422 56.400 -0.074 0.000 0.800 394 E CB 1.984 31.617 29.700 -0.111 0.000 1.276 394 E HN 0.744 nan 8.360 nan 0.000 0.452 395 G N -0.130 108.619 108.800 -0.086 0.000 2.278 395 G HA2 0.368 4.261 3.960 -0.110 0.000 0.265 395 G HA3 0.368 4.261 3.960 -0.110 0.000 0.265 395 G C -0.242 174.617 174.900 -0.069 0.000 1.329 395 G CA 0.112 45.168 45.100 -0.073 0.000 1.017 395 G HN 1.012 nan 8.290 nan 0.000 0.472 396 A N -0.846 121.943 122.820 -0.052 0.000 2.084 396 A HA 0.491 4.745 4.320 -0.110 0.000 0.211 396 A C 1.745 179.277 177.584 -0.088 0.000 2.280 396 A CA 1.353 53.395 52.037 0.008 0.000 1.128 396 A CB -0.653 18.454 19.000 0.178 0.000 1.248 396 A HN 0.740 nan 8.150 nan 0.000 0.624 397 N N 0.264 118.860 118.700 -0.172 0.000 2.149 397 N HA -0.108 4.566 4.740 -0.110 0.000 0.188 397 N C 1.494 176.623 175.510 -0.634 0.000 1.019 397 N CA 2.062 54.783 53.050 -0.547 0.000 0.857 397 N CB -0.248 37.654 38.487 -0.975 0.000 0.997 397 N HN 0.503 nan 8.380 nan 0.000 0.426 398 T N 0.584 114.921 114.554 -0.362 0.000 2.821 398 T HA -0.060 4.223 4.350 -0.110 0.000 0.267 398 T C 1.782 176.318 174.700 -0.275 0.000 1.046 398 T CA 0.588 62.520 62.100 -0.279 0.000 1.139 398 T CB -0.200 68.583 68.868 -0.142 0.000 0.871 398 T HN 0.130 nan 8.240 nan 0.000 0.454 399 L N 1.305 122.416 121.223 -0.187 0.000 2.049 399 L HA 0.029 4.303 4.340 -0.110 0.000 0.203 399 L C 1.870 178.656 176.870 -0.139 0.000 1.074 399 L CA 1.826 56.586 54.840 -0.135 0.000 0.749 399 L CB -0.519 41.493 42.059 -0.078 0.000 0.907 399 L HN 0.009 nan 8.230 nan 0.000 0.439 400 D N -0.423 119.889 120.400 -0.146 0.000 2.117 400 D HA -0.149 4.425 4.640 -0.110 0.000 0.198 400 D C 1.868 178.081 176.300 -0.146 0.000 0.982 400 D CA 1.572 55.503 54.000 -0.116 0.000 0.828 400 D CB -0.282 40.463 40.800 -0.091 0.000 0.967 400 D HN 0.519 nan 8.370 nan 0.000 0.464 401 N N 0.927 119.480 118.700 -0.245 0.000 2.106 401 N HA -0.090 4.584 4.740 -0.110 0.000 0.188 401 N C 1.909 177.305 175.510 -0.190 0.000 1.029 401 N CA 1.207 54.089 53.050 -0.280 0.000 0.848 401 N CB -0.059 38.131 38.487 -0.495 0.000 1.007 401 N HN 0.052 nan 8.380 nan 0.000 0.423 402 A N 1.517 124.217 122.820 -0.200 0.000 1.908 402 A HA -0.201 4.053 4.320 -0.110 0.000 0.218 402 A C 2.110 179.647 177.584 -0.079 0.000 1.181 402 A CA 1.390 53.343 52.037 -0.139 0.000 0.627 402 A CB -0.603 18.292 19.000 -0.175 0.000 0.818 402 A HN 0.240 nan 8.150 nan 0.000 0.445 403 R N -0.414 120.039 120.500 -0.079 0.000 2.081 403 R HA -0.151 4.122 4.340 -0.110 0.000 0.235 403 R C 1.556 177.835 176.300 -0.035 0.000 1.131 403 R CA 1.744 57.815 56.100 -0.049 0.000 0.960 403 R CB -0.272 29.998 30.300 -0.050 0.000 0.856 403 R HN 0.529 nan 8.270 nan 0.000 0.436 404 N N 0.177 118.857 118.700 -0.034 0.000 2.300 404 N HA -0.063 4.611 4.740 -0.110 0.000 0.179 404 N C 1.696 177.214 175.510 0.012 0.000 1.016 404 N CA 1.167 54.214 53.050 -0.005 0.000 0.876 404 N CB 0.092 38.592 38.487 0.022 0.000 0.979 404 N HN 0.335 nan 8.380 nan 0.000 0.432 405 I N 0.222 120.797 120.570 0.008 0.000 2.927 405 I HA 0.048 4.152 4.170 -0.110 0.000 0.268 405 I C 0.072 176.209 176.117 0.033 0.000 1.153 405 I CA 0.175 61.499 61.300 0.040 0.000 1.459 405 I CB 0.349 38.380 38.000 0.051 0.000 1.149 405 I HN -0.119 nan 8.210 nan 0.000 0.443 406 I N 2.994 123.573 120.570 0.015 0.000 2.347 406 I HA 0.061 4.164 4.170 -0.110 0.000 0.294 406 I C -0.303 175.817 176.117 0.005 0.000 1.090 406 I CA -0.037 61.280 61.300 0.029 0.000 1.314 406 I CB -0.615 37.401 38.000 0.027 0.000 1.423 406 I HN 0.074 nan 8.210 nan 0.000 0.503 407 D N 7.456 127.853 120.400 -0.005 0.000 2.425 407 D HA 0.168 4.742 4.640 -0.110 0.000 0.247 407 D C 0.353 176.563 176.300 -0.149 0.000 1.147 407 D CA 0.038 53.963 54.000 -0.125 0.000 0.879 407 D CB 1.243 41.898 40.800 -0.242 0.000 1.179 407 D HN 0.246 nan 8.370 nan 0.000 0.456 408 M N 2.233 121.725 119.600 -0.180 0.000 2.233 408 M HA 0.131 4.545 4.480 -0.110 0.000 0.355 408 M C 0.224 176.351 176.300 -0.289 0.000 1.191 408 M CA -0.382 54.844 55.300 -0.123 0.000 1.101 408 M CB 0.895 33.467 32.600 -0.047 0.000 1.592 408 M HN 0.435 nan 8.290 nan 0.000 0.461 409 Y N 0.231 120.533 120.300 0.003 0.000 2.462 409 Y HA 0.274 4.829 4.550 0.009 0.000 0.253 409 Y C 0.463 176.356 175.900 -0.011 0.000 1.095 409 Y CA 0.231 58.336 58.100 0.007 0.000 1.283 409 Y CB 0.781 39.243 38.460 0.004 0.000 1.138 409 Y HN 0.474 nan 8.280 nan 0.000 0.522 410 K N 0.700 121.151 120.400 0.086 0.000 2.435 410 K HA 0.351 4.605 4.320 -0.110 0.000 0.251 410 K C -2.886 173.691 176.600 -0.037 0.000 0.954 410 K CA -2.202 54.091 56.287 0.009 0.000 0.820 410 K CB 2.122 34.608 32.500 -0.022 0.000 1.292 410 K HN -0.278 nan 8.250 nan 0.000 0.436 411 P HA 0.084 nan 4.420 nan 0.000 0.272 411 P C -0.930 176.327 177.300 -0.073 0.000 1.230 411 P CA -0.037 63.031 63.100 -0.054 0.000 0.788 411 P CB 0.425 32.083 31.700 -0.072 0.000 0.949 412 R N -0.011 120.479 120.500 -0.017 0.000 3.333 412 R HA -0.170 4.104 4.340 -0.110 0.000 0.256 412 R C 0.632 176.937 176.300 0.009 0.000 1.010 412 R CA 0.236 56.352 56.100 0.028 0.000 0.680 412 R CB -1.136 29.048 30.300 -0.194 0.000 1.102 412 R HN 0.439 nan 8.270 nan 0.000 0.440 413 R N -0.045 120.421 120.500 -0.056 0.000 2.446 413 R HA 0.162 4.436 4.340 -0.110 0.000 0.254 413 R C 0.618 176.906 176.300 -0.020 0.000 0.918 413 R CA 0.103 56.052 56.100 -0.252 0.000 1.069 413 R CB 0.416 30.520 30.300 -0.326 0.000 1.194 413 R HN 0.236 nan 8.270 nan 0.000 0.534 414 R N 0.800 121.338 120.500 0.062 0.000 2.387 414 R HA 0.483 4.757 4.340 -0.110 0.000 0.314 414 R C -1.223 175.110 176.300 0.056 0.000 0.958 414 R CA -0.433 55.706 56.100 0.065 0.000 0.846 414 R CB 0.690 31.015 30.300 0.041 0.000 1.147 414 R HN -0.154 nan 8.270 nan 0.000 0.447 415 L N 4.950 126.209 121.223 0.059 0.000 2.376 415 L HA 0.468 4.742 4.340 -0.110 0.000 0.275 415 L C -0.785 176.183 176.870 0.162 0.000 0.987 415 L CA -0.475 54.370 54.840 0.008 0.000 0.828 415 L CB 1.834 43.833 42.059 -0.100 0.000 1.249 415 L HN 0.822 nan 8.230 nan 0.000 0.409 416 D N -0.110 120.393 120.400 0.170 0.000 2.867 416 D HA 0.216 4.790 4.640 -0.110 0.000 0.308 416 D C 0.699 177.064 176.300 0.108 0.000 1.202 416 D CA -0.562 53.517 54.000 0.132 0.000 1.035 416 D CB 0.601 41.427 40.800 0.044 0.000 1.427 416 D HN 0.293 nan 8.370 nan 0.000 0.570 417 C N -0.017 119.283 119.300 -0.000 0.000 2.403 417 C HA 0.370 4.764 4.460 -0.110 0.000 0.282 417 C C 1.760 176.765 174.990 0.024 0.000 1.297 417 C CA 1.103 60.094 59.018 -0.046 0.000 1.785 417 C CB -1.928 25.790 27.740 -0.037 0.000 1.963 417 C HN 0.945 nan 8.230 nan 0.000 0.507 418 G N 0.023 108.856 108.800 0.055 0.000 2.601 418 G HA2 -0.315 3.579 3.960 -0.110 0.000 0.252 418 G HA3 -0.315 3.579 3.960 -0.110 0.000 0.252 418 G C 0.600 175.558 174.900 0.097 0.000 1.294 418 G CA 0.368 45.492 45.100 0.040 0.000 0.912 418 G HN 0.254 nan 8.290 nan 0.000 0.574 419 T N -0.441 114.137 114.554 0.041 0.000 2.833 419 T HA -0.068 4.216 4.350 -0.110 0.000 0.269 419 T C 1.512 176.459 174.700 0.411 0.000 1.054 419 T CA 2.227 64.420 62.100 0.155 0.000 1.135 419 T CB -0.113 68.728 68.868 -0.046 0.000 0.869 419 T HN 0.420 nan 8.240 nan 0.000 0.466 420 W N 0.987 122.337 121.300 0.083 0.000 3.278 420 W HA 0.467 5.061 4.660 -0.111 0.000 0.308 420 W C 1.474 177.986 176.519 -0.012 0.000 1.253 420 W CA -0.700 56.659 57.345 0.024 0.000 1.759 420 W CB -0.793 28.646 29.460 -0.036 0.000 1.093 420 W HN 0.375 nan 8.180 nan 0.000 0.648 421 G N 1.568 110.518 108.800 0.251 0.000 2.323 421 G HA2 -0.273 3.621 3.960 -0.110 0.000 0.292 421 G HA3 -0.273 3.621 3.960 -0.110 0.000 0.292 421 G C -0.022 174.853 174.900 -0.043 0.000 1.040 421 G CA 0.200 45.366 45.100 0.110 0.000 0.942 421 G HN -0.017 nan 8.290 nan 0.000 0.506 422 V N 2.039 121.913 119.914 -0.067 0.000 2.479 422 V HA 0.280 4.334 4.120 -0.110 0.000 0.281 422 V C 1.041 176.929 176.094 -0.344 0.000 1.031 422 V CA -0.130 62.047 62.300 -0.205 0.000 1.038 422 V CB 1.029 32.730 31.823 -0.205 0.000 0.981 422 V HN 0.402 nan 8.190 nan 0.000 0.478 423 M N 4.107 123.404 119.600 -0.505 0.000 2.162 423 M HA 0.450 4.864 4.480 -0.110 0.000 0.356 423 M C 1.085 176.957 176.300 -0.714 0.000 1.303 423 M CA 0.311 55.183 55.300 -0.713 0.000 1.116 423 M CB 0.078 31.937 32.600 -1.235 0.000 1.632 423 M HN 0.968 nan 8.290 nan 0.000 0.469 424 G N 2.986 111.522 108.800 -0.439 0.000 2.198 424 G HA2 -0.178 3.716 3.960 -0.110 0.000 0.156 424 G HA3 -0.178 3.716 3.960 -0.110 0.000 0.156 424 G C 0.318 175.026 174.900 -0.320 0.000 1.012 424 G CA 0.120 45.102 45.100 -0.196 0.000 0.692 424 G HN 0.702 nan 8.290 nan 0.000 0.492 425 I N 0.031 120.193 120.570 -0.679 0.000 3.111 425 I HA 0.394 4.498 4.170 -0.110 0.000 0.272 425 I C 2.167 177.914 176.117 -0.616 0.000 1.268 425 I CA 1.236 61.874 61.300 -1.103 0.000 1.467 425 I CB -0.982 36.031 38.000 -1.644 0.000 1.087 425 I HN 0.112 nan 8.210 nan 0.000 0.467 426 G N 1.475 110.110 108.800 -0.274 0.000 2.511 426 G HA2 -0.173 3.721 3.960 -0.110 0.000 0.216 426 G HA3 -0.173 3.721 3.960 -0.110 0.000 0.216 426 G C 1.457 176.387 174.900 0.050 0.000 1.218 426 G CA 1.289 46.356 45.100 -0.055 0.000 0.788 426 G HN 0.308 nan 8.290 nan 0.000 0.560 427 M N 1.120 120.762 119.600 0.070 0.000 2.132 427 M HA 0.048 4.462 4.480 -0.110 0.000 0.263 427 M C 2.862 179.283 176.300 0.203 0.000 1.065 427 M CA 1.278 56.663 55.300 0.142 0.000 1.122 427 M CB -1.802 30.873 32.600 0.124 0.000 1.365 427 M HN 0.278 nan 8.290 nan 0.000 0.411 428 G N -0.173 108.746 108.800 0.199 0.000 2.476 428 G HA2 -0.246 3.648 3.960 -0.110 0.000 0.218 428 G HA3 -0.246 3.648 3.960 -0.110 0.000 0.218 428 G C 1.369 176.452 174.900 0.304 0.000 1.164 428 G CA 0.726 45.982 45.100 0.261 0.000 0.768 428 G HN 0.291 nan 8.290 nan 0.000 0.560 429 Y N 1.315 121.651 120.300 0.060 0.000 2.181 429 Y HA 0.024 4.508 4.550 -0.110 0.000 0.288 429 Y C 3.163 179.081 175.900 0.030 0.000 1.146 429 Y CA 0.204 58.315 58.100 0.018 0.000 1.164 429 Y CB -1.161 37.296 38.460 -0.006 0.000 0.982 429 Y HN 0.284 nan 8.280 nan 0.000 0.515 430 A N 0.269 123.226 122.820 0.227 0.000 1.877 430 A HA -0.173 4.081 4.320 -0.110 0.000 0.216 430 A C 2.393 180.042 177.584 0.109 0.000 1.186 430 A CA 1.826 53.954 52.037 0.151 0.000 0.620 430 A CB -1.114 17.977 19.000 0.152 0.000 0.822 430 A HN 0.395 nan 8.150 nan 0.000 0.443 431 I N -0.279 120.379 120.570 0.147 0.000 2.127 431 I HA -0.220 3.884 4.170 -0.110 0.000 0.241 431 I C 2.745 178.929 176.117 0.112 0.000 1.075 431 I CA 1.338 62.722 61.300 0.140 0.000 1.334 431 I CB -0.721 37.412 38.000 0.221 0.000 1.040 431 I HN 0.389 nan 8.210 nan 0.000 0.405 432 G N 0.217 109.052 108.800 0.058 0.000 2.422 432 G HA2 -0.223 3.671 3.960 -0.110 0.000 0.218 432 G HA3 -0.223 3.671 3.960 -0.110 0.000 0.218 432 G C 1.825 176.689 174.900 -0.060 0.000 1.146 432 G CA 0.870 45.927 45.100 -0.071 0.000 0.769 432 G HN 0.507 nan 8.290 nan 0.000 0.547 433 A N 1.276 124.035 122.820 -0.102 0.000 1.873 433 A HA 0.009 4.263 4.320 -0.110 0.000 0.215 433 A C 2.775 180.138 177.584 -0.369 0.000 1.186 433 A CA 2.498 54.353 52.037 -0.302 0.000 0.616 433 A CB -0.766 18.061 19.000 -0.289 0.000 0.823 433 A HN 0.702 nan 8.150 nan 0.000 0.442 434 S N -0.321 115.272 115.700 -0.177 0.000 2.368 434 S HA -0.114 4.290 4.470 -0.110 0.000 0.224 434 S C 1.770 176.322 174.600 -0.079 0.000 1.029 434 S CA 1.374 59.498 58.200 -0.126 0.000 0.988 434 S CB -0.993 62.188 63.200 -0.033 0.000 0.838 434 S HN 0.229 nan 8.310 nan 0.000 0.462 435 V N 2.354 122.254 119.914 -0.023 0.000 2.287 435 V HA -0.189 3.865 4.120 -0.110 0.000 0.248 435 V C 2.914 179.000 176.094 -0.014 0.000 1.053 435 V CA 2.366 64.665 62.300 -0.002 0.000 1.027 435 V CB -1.579 30.286 31.823 0.069 0.000 0.646 435 V HN 0.605 nan 8.190 nan 0.000 0.447 436 T N 0.435 114.980 114.554 -0.014 0.000 2.643 436 T HA -0.185 4.099 4.350 -0.110 0.000 0.264 436 T C 2.087 176.746 174.700 -0.069 0.000 1.045 436 T CA 2.182 64.264 62.100 -0.031 0.000 1.155 436 T CB -0.358 68.480 68.868 -0.049 0.000 0.863 436 T HN 0.722 nan 8.240 nan 0.000 0.420 437 S N 0.169 115.780 115.700 -0.148 0.000 2.425 437 S HA 0.279 4.683 4.470 -0.110 0.000 0.225 437 S C 2.014 176.592 174.600 -0.037 0.000 1.024 437 S CA 0.990 59.129 58.200 -0.101 0.000 0.951 437 S CB -0.379 62.685 63.200 -0.226 0.000 0.796 437 S HN 0.831 nan 8.310 nan 0.000 0.498 438 G N 0.446 109.216 108.800 -0.051 0.000 2.179 438 G HA2 -0.230 3.664 3.960 -0.110 0.000 0.260 438 G HA3 -0.230 3.664 3.960 -0.110 0.000 0.260 438 G C 0.147 175.056 174.900 0.015 0.000 0.977 438 G CA 0.293 45.387 45.100 -0.010 0.000 0.641 438 G HN 0.731 nan 8.290 nan 0.000 0.533 439 S N 1.432 117.143 115.700 0.017 0.000 2.690 439 S HA 0.728 5.132 4.470 -0.110 0.000 0.291 439 S C -2.319 172.331 174.600 0.084 0.000 1.138 439 S CA -1.153 57.101 58.200 0.091 0.000 1.013 439 S CB 2.186 65.530 63.200 0.240 0.000 1.053 439 S HN 0.201 nan 8.310 nan 0.000 0.539 440 P HA 0.308 nan 4.420 nan 0.000 0.271 440 P C -1.196 176.199 177.300 0.160 0.000 1.218 440 P CA -0.293 62.872 63.100 0.108 0.000 0.780 440 P CB 0.380 32.134 31.700 0.089 0.000 0.901 441 V N 2.789 122.782 119.914 0.132 0.000 2.735 441 V HA 0.391 4.444 4.120 -0.110 0.000 0.310 441 V C -0.117 176.055 176.094 0.129 0.000 1.061 441 V CA -0.735 61.660 62.300 0.158 0.000 0.913 441 V CB 2.496 34.396 31.823 0.128 0.000 1.005 441 V HN 0.207 nan 8.190 nan 0.000 0.428 442 V N 3.106 123.098 119.914 0.131 0.000 2.444 442 V HA 0.761 4.815 4.120 -0.110 0.000 0.294 442 V C 0.205 176.366 176.094 0.111 0.000 1.022 442 V CA -0.525 61.840 62.300 0.108 0.000 0.850 442 V CB 1.714 33.593 31.823 0.094 0.000 0.992 442 V HN 1.006 nan 8.190 nan 0.000 0.426 443 A N 6.595 129.480 122.820 0.108 0.000 2.258 443 A HA 0.803 5.057 4.320 -0.110 0.000 0.316 443 A C -0.475 177.159 177.584 0.084 0.000 1.279 443 A CA -0.403 51.696 52.037 0.103 0.000 0.876 443 A CB 0.254 19.329 19.000 0.125 0.000 1.170 443 A HN 0.800 nan 8.150 nan 0.000 0.520 444 I N 3.285 123.887 120.570 0.053 0.000 2.306 444 I HA 0.243 4.347 4.170 -0.110 0.000 0.288 444 I C -0.348 175.755 176.117 -0.023 0.000 1.036 444 I CA -0.157 61.151 61.300 0.014 0.000 1.221 444 I CB 0.894 38.854 38.000 -0.068 0.000 1.385 444 I HN 0.553 nan 8.210 nan 0.000 0.472 445 E N 5.332 125.550 120.200 0.031 0.000 2.158 445 E HA 0.360 4.644 4.350 -0.110 0.000 0.271 445 E C 0.146 176.781 176.600 0.058 0.000 0.911 445 E CA -0.514 55.912 56.400 0.043 0.000 0.767 445 E CB 2.275 32.024 29.700 0.081 0.000 1.120 445 E HN 0.687 nan 8.360 nan 0.000 0.405 446 G N 2.107 110.933 108.800 0.043 0.000 2.554 446 G HA2 -0.038 3.856 3.960 -0.110 0.000 0.238 446 G HA3 -0.038 3.856 3.960 -0.110 0.000 0.238 446 G C 0.773 175.721 174.900 0.079 0.000 1.259 446 G CA -0.252 44.900 45.100 0.087 0.000 0.843 446 G HN 0.506 nan 8.290 nan 0.000 0.582 447 D N 0.369 120.811 120.400 0.071 0.000 2.144 447 D HA -0.164 4.410 4.640 -0.110 0.000 0.200 447 D C 2.165 178.520 176.300 0.091 0.000 0.978 447 D CA 1.367 55.358 54.000 -0.015 0.000 0.833 447 D CB -0.532 40.294 40.800 0.044 0.000 0.961 447 D HN 0.346 nan 8.370 nan 0.000 0.470 448 S N 0.387 116.162 115.700 0.125 0.000 2.355 448 S HA -0.046 4.357 4.470 -0.110 0.000 0.222 448 S C 2.211 177.007 174.600 0.326 0.000 1.031 448 S CA 1.646 59.953 58.200 0.178 0.000 0.993 448 S CB -0.614 62.662 63.200 0.127 0.000 0.859 448 S HN 0.399 nan 8.310 nan 0.000 0.453 449 A N 1.103 124.052 122.820 0.215 0.000 1.884 449 A HA -0.148 4.106 4.320 -0.110 0.000 0.219 449 A C 2.036 179.785 177.584 0.275 0.000 1.197 449 A CA 2.104 54.245 52.037 0.174 0.000 0.637 449 A CB -1.408 17.605 19.000 0.021 0.000 0.827 449 A HN 0.717 nan 8.150 nan 0.000 0.450 450 F N 1.222 121.197 119.950 0.041 0.000 2.161 450 F HA -0.063 4.397 4.527 -0.110 0.000 0.300 450 F C 2.247 178.073 175.800 0.043 0.000 1.089 450 F CA 1.559 59.555 58.000 -0.006 0.000 1.282 450 F CB -0.728 38.175 39.000 -0.161 0.000 1.010 450 F HN 0.184 nan 8.300 nan 0.000 0.485 451 G N -1.030 107.782 108.800 0.020 0.000 2.498 451 G HA2 -0.251 3.643 3.960 -0.110 0.000 0.219 451 G HA3 -0.251 3.643 3.960 -0.110 0.000 0.219 451 G C 1.403 176.162 174.900 -0.235 0.000 1.119 451 G CA 0.527 45.538 45.100 -0.148 0.000 0.766 451 G HN 0.409 nan 8.290 nan 0.000 0.552 452 F N 1.315 121.159 119.950 -0.177 0.000 2.502 452 F HA 0.069 4.530 4.527 -0.110 0.000 0.298 452 F C 2.371 178.045 175.800 -0.210 0.000 1.111 452 F CA 1.274 59.174 58.000 -0.165 0.000 1.445 452 F CB 0.415 39.335 39.000 -0.133 0.000 1.081 452 F HN 0.245 nan 8.300 nan 0.000 0.558 453 S N -2.290 113.338 115.700 -0.120 0.000 2.993 453 S HA 0.252 4.656 4.470 -0.110 0.000 0.257 453 S C 1.759 176.176 174.600 -0.306 0.000 0.997 453 S CA 0.125 58.233 58.200 -0.152 0.000 1.191 453 S CB -0.418 62.752 63.200 -0.050 0.000 1.143 453 S HN 0.195 nan 8.310 nan 0.000 0.655 454 G N 2.537 110.948 108.800 -0.648 0.000 2.485 454 G HA2 -0.146 3.748 3.960 -0.110 0.000 0.221 454 G HA3 -0.146 3.748 3.960 -0.110 0.000 0.221 454 G C 1.313 176.044 174.900 -0.282 0.000 1.115 454 G CA 1.026 45.509 45.100 -1.027 0.000 0.751 454 G HN 0.446 nan 8.290 nan 0.000 0.567 455 M N 0.781 120.303 119.600 -0.130 0.000 2.460 455 M HA 0.032 4.445 4.480 -0.110 0.000 0.263 455 M C 1.883 178.155 176.300 -0.047 0.000 1.071 455 M CA 0.572 55.867 55.300 -0.009 0.000 1.096 455 M CB -0.554 32.062 32.600 0.027 0.000 1.408 455 M HN 0.207 nan 8.290 nan 0.000 0.463 456 E N 0.680 120.863 120.200 -0.029 0.000 2.472 456 E HA -0.102 4.182 4.350 -0.110 0.000 0.200 456 E C 1.873 178.458 176.600 -0.025 0.000 1.046 456 E CA 0.580 56.978 56.400 -0.003 0.000 0.871 456 E CB -0.662 29.100 29.700 0.104 0.000 0.806 456 E HN 0.728 nan 8.360 nan 0.000 0.533 457 I N -0.841 119.737 120.570 0.013 0.000 2.335 457 I HA -0.198 3.906 4.170 -0.110 0.000 0.251 457 I C 2.323 178.327 176.117 -0.188 0.000 1.129 457 I CA 1.456 62.784 61.300 0.048 0.000 1.402 457 I CB -0.247 37.904 38.000 0.252 0.000 1.069 457 I HN -0.129 nan 8.210 nan 0.000 0.424 458 E N 1.843 121.713 120.200 -0.550 0.000 2.077 458 E HA -0.185 4.099 4.350 -0.110 0.000 0.193 458 E C 2.085 178.421 176.600 -0.440 0.000 0.989 458 E CA 2.229 58.085 56.400 -0.907 0.000 0.800 458 E CB -0.270 28.589 29.700 -1.402 0.000 0.746 458 E HN 0.625 nan 8.360 nan 0.000 0.452 459 T N 1.668 116.048 114.554 -0.291 0.000 2.684 459 T HA -0.127 4.157 4.350 -0.110 0.000 0.267 459 T C 2.125 176.759 174.700 -0.110 0.000 1.036 459 T CA 1.515 63.483 62.100 -0.220 0.000 1.148 459 T CB -0.266 68.459 68.868 -0.238 0.000 0.863 459 T HN 0.177 nan 8.240 nan 0.000 0.436 460 I N 0.736 121.269 120.570 -0.063 0.000 2.208 460 I HA -0.206 3.898 4.170 -0.110 0.000 0.245 460 I C 2.528 178.644 176.117 -0.000 0.000 1.097 460 I CA 0.944 62.254 61.300 0.016 0.000 1.363 460 I CB -0.384 37.647 38.000 0.052 0.000 1.051 460 I HN 0.341 nan 8.210 nan 0.000 0.413 461 C N -0.256 119.009 119.300 -0.058 0.000 2.467 461 C HA -0.056 4.338 4.460 -0.110 0.000 0.279 461 C C 2.865 177.799 174.990 -0.094 0.000 1.347 461 C CA 0.245 59.243 59.018 -0.032 0.000 1.748 461 C CB -1.075 26.674 27.740 0.015 0.000 1.977 461 C HN 0.434 nan 8.230 nan 0.000 0.501 462 R N -0.133 120.230 120.500 -0.228 0.000 2.096 462 R HA -0.138 4.136 4.340 -0.110 0.000 0.235 462 R C 1.015 177.044 176.300 -0.451 0.000 1.127 462 R CA 1.728 57.589 56.100 -0.399 0.000 0.968 462 R CB -0.155 29.752 30.300 -0.656 0.000 0.861 462 R HN 0.605 nan 8.270 nan 0.000 0.440 463 Y N -0.325 119.937 120.300 -0.063 0.000 2.485 463 Y HA 0.210 4.693 4.550 -0.110 0.000 0.260 463 Y C 0.259 176.144 175.900 -0.026 0.000 1.173 463 Y CA -0.409 57.662 58.100 -0.049 0.000 1.252 463 Y CB 0.015 38.430 38.460 -0.075 0.000 1.123 463 Y HN 0.118 nan 8.280 nan 0.000 0.524 464 N N 0.871 119.613 118.700 0.070 0.000 2.727 464 N HA -0.213 4.461 4.740 -0.110 0.000 0.249 464 N C -1.119 174.434 175.510 0.073 0.000 1.048 464 N CA 0.341 53.428 53.050 0.061 0.000 0.714 464 N CB -1.290 37.228 38.487 0.051 0.000 0.959 464 N HN 0.368 nan 8.380 nan 0.000 0.544 465 L N 0.412 121.684 121.223 0.082 0.000 2.380 465 L HA 0.328 4.602 4.340 -0.110 0.000 0.273 465 L C -1.286 175.622 176.870 0.065 0.000 1.138 465 L CA -1.630 53.253 54.840 0.071 0.000 0.832 465 L CB 0.592 42.695 42.059 0.074 0.000 1.124 465 L HN 0.078 nan 8.230 nan 0.000 0.454 466 P HA 0.056 nan 4.420 nan 0.000 0.235 466 P C -0.683 176.660 177.300 0.072 0.000 1.765 466 P CA 0.115 63.252 63.100 0.062 0.000 1.034 466 P CB -0.068 31.665 31.700 0.056 0.000 1.984 467 V N 2.084 122.046 119.914 0.079 0.000 2.409 467 V HA 0.297 4.351 4.120 -0.110 0.000 0.291 467 V C 0.474 176.625 176.094 0.095 0.000 1.020 467 V CA -0.175 62.179 62.300 0.091 0.000 0.848 467 V CB 1.951 33.834 31.823 0.100 0.000 0.990 467 V HN 0.168 nan 8.190 nan 0.000 0.430 468 T N 6.537 121.147 114.554 0.094 0.000 2.758 468 T HA 0.650 4.934 4.350 -0.110 0.000 0.285 468 T C -0.260 174.493 174.700 0.089 0.000 0.981 468 T CA -0.065 62.090 62.100 0.091 0.000 0.965 468 T CB 0.759 69.674 68.868 0.078 0.000 0.927 468 T HN 0.391 nan 8.240 nan 0.000 0.448 469 I N 3.448 124.066 120.570 0.079 0.000 2.355 469 I HA 0.371 4.475 4.170 -0.110 0.000 0.288 469 I C -0.430 175.697 176.117 0.017 0.000 0.999 469 I CA -0.865 60.467 61.300 0.053 0.000 1.163 469 I CB 1.560 39.581 38.000 0.036 0.000 1.316 469 I HN 0.286 nan 8.210 nan 0.000 0.454 470 V N 7.755 127.699 119.914 0.050 0.000 2.313 470 V HA 0.421 4.475 4.120 -0.110 0.000 0.278 470 V C 0.105 176.270 176.094 0.118 0.000 1.017 470 V CA -0.424 61.927 62.300 0.084 0.000 0.823 470 V CB 1.067 32.995 31.823 0.176 0.000 1.010 470 V HN 0.488 nan 8.190 nan 0.000 0.443 471 I N 4.895 125.470 120.570 0.008 0.000 2.321 471 I HA 0.383 4.487 4.170 -0.110 0.000 0.291 471 I C -0.552 175.632 176.117 0.111 0.000 0.998 471 I CA -0.334 60.962 61.300 -0.006 0.000 1.227 471 I CB 1.316 39.123 38.000 -0.322 0.000 1.368 471 I HN 0.396 nan 8.210 nan 0.000 0.466 472 F N 5.255 125.172 119.950 -0.057 0.000 2.462 472 F HA 0.169 4.629 4.527 -0.112 0.000 0.354 472 F C 0.844 176.636 175.800 -0.013 0.000 1.192 472 F CA -0.441 57.538 58.000 -0.035 0.000 1.173 472 F CB -0.226 38.792 39.000 0.029 0.000 1.402 472 F HN 0.400 nan 8.300 nan 0.000 0.595 473 N N 3.714 122.447 118.700 0.055 0.000 2.602 473 N HA -0.010 4.663 4.740 -0.110 0.000 0.238 473 N C 0.510 176.071 175.510 0.084 0.000 1.084 473 N CA -0.062 53.053 53.050 0.107 0.000 0.952 473 N CB 0.040 38.612 38.487 0.141 0.000 1.244 473 N HN 0.477 nan 8.380 nan 0.000 0.512 474 N N 2.467 121.240 118.700 0.122 0.000 2.270 474 N HA 0.081 4.755 4.740 -0.110 0.000 0.198 474 N C 0.817 176.411 175.510 0.139 0.000 1.117 474 N CA 0.386 53.504 53.050 0.113 0.000 0.845 474 N CB -0.126 38.450 38.487 0.148 0.000 0.980 474 N HN 0.477 nan 8.380 nan 0.000 0.486 475 G N -1.385 107.508 108.800 0.155 0.000 2.160 475 G HA2 0.066 3.960 3.960 -0.110 0.000 0.244 475 G HA3 0.066 3.960 3.960 -0.110 0.000 0.244 475 G C 0.265 175.248 174.900 0.139 0.000 1.022 475 G CA 0.267 45.455 45.100 0.147 0.000 0.741 475 G HN 1.021 nan 8.290 nan 0.000 0.508 476 G N -1.476 107.410 108.800 0.144 0.000 2.313 476 G HA2 0.483 4.377 3.960 -0.110 0.000 0.296 476 G HA3 0.483 4.377 3.960 -0.110 0.000 0.296 476 G C -0.639 174.313 174.900 0.085 0.000 1.356 476 G CA -0.507 44.662 45.100 0.115 0.000 0.833 476 G HN 0.809 nan 8.290 nan 0.000 0.552 477 I N 1.998 122.583 120.570 0.025 0.000 2.421 477 I HA 0.228 4.332 4.170 -0.110 0.000 0.291 477 I C 1.001 177.053 176.117 -0.108 0.000 1.089 477 I CA 0.306 61.516 61.300 -0.150 0.000 1.354 477 I CB -0.414 37.471 38.000 -0.191 0.000 1.413 477 I HN 0.750 nan 8.210 nan 0.000 0.513 478 Y N 3.267 123.625 120.300 0.097 0.000 2.749 478 Y HA -0.341 4.142 4.550 -0.111 0.000 0.482 478 Y C 0.784 176.765 175.900 0.135 0.000 1.210 478 Y CA 0.830 58.983 58.100 0.088 0.000 2.729 478 Y CB -1.182 37.312 38.460 0.057 0.000 0.974 478 Y HN 0.561 nan 8.280 nan 0.000 0.548 479 R N -0.735 119.935 120.500 0.283 0.000 2.739 479 R HA 0.629 4.903 4.340 -0.110 0.000 0.271 479 R C 0.560 176.963 176.300 0.170 0.000 1.010 479 R CA -0.140 56.092 56.100 0.221 0.000 0.897 479 R CB 1.727 32.142 30.300 0.191 0.000 1.236 479 R HN 0.230 nan 8.270 nan 0.000 0.466 480 G N 0.184 109.072 108.800 0.147 0.000 3.575 480 G HA2 -0.025 3.868 3.960 -0.110 0.000 0.273 480 G HA3 -0.025 3.868 3.960 -0.110 0.000 0.273 480 G C 0.047 175.009 174.900 0.102 0.000 1.053 480 G CA -0.172 45.003 45.100 0.124 0.000 0.803 480 G HN 0.661 nan 8.290 nan 0.000 0.528 481 D N 0.210 120.668 120.400 0.096 0.000 2.501 481 D HA 0.200 4.774 4.640 -0.110 0.000 0.226 481 D C 1.095 177.431 176.300 0.060 0.000 1.198 481 D CA -0.551 53.492 54.000 0.072 0.000 0.830 481 D CB 0.069 40.913 40.800 0.072 0.000 1.014 481 D HN 0.086 nan 8.370 nan 0.000 0.496 482 G N 0.179 109.019 108.800 0.066 0.000 2.606 482 G HA2 0.456 4.350 3.960 -0.110 0.000 0.252 482 G HA3 0.456 4.350 3.960 -0.110 0.000 0.252 482 G C -0.008 174.914 174.900 0.037 0.000 1.206 482 G CA -0.127 45.007 45.100 0.056 0.000 0.861 482 G HN 0.458 nan 8.290 nan 0.000 0.561 483 V N -0.941 118.991 119.914 0.030 0.000 2.789 483 V HA 0.533 4.587 4.120 -0.110 0.000 0.311 483 V C -0.642 175.463 176.094 0.018 0.000 1.073 483 V CA -1.325 60.986 62.300 0.019 0.000 0.921 483 V CB 1.975 33.806 31.823 0.013 0.000 1.009 483 V HN 0.638 nan 8.190 nan 0.000 0.426 484 D N 3.454 123.862 120.400 0.013 0.000 2.368 484 D HA 0.112 4.686 4.640 -0.110 0.000 0.268 484 D C 1.001 177.306 176.300 0.009 0.000 1.298 484 D CA 0.257 54.264 54.000 0.011 0.000 0.938 484 D CB 0.794 41.598 40.800 0.007 0.000 1.101 484 D HN 0.672 nan 8.370 nan 0.000 0.509 485 L N 2.915 124.145 121.223 0.011 0.000 2.622 485 L HA -0.093 4.180 4.340 -0.110 0.000 0.233 485 L C 2.142 179.016 176.870 0.007 0.000 1.156 485 L CA 0.604 55.450 54.840 0.010 0.000 0.866 485 L CB -0.410 41.656 42.059 0.011 0.000 0.980 485 L HN 0.375 nan 8.230 nan 0.000 0.448 486 S N -1.268 114.436 115.700 0.006 0.000 2.528 486 S HA 0.161 4.564 4.470 -0.110 0.000 0.219 486 S C 1.663 176.264 174.600 0.002 0.000 0.985 486 S CA 0.386 58.589 58.200 0.004 0.000 0.914 486 S CB 0.439 63.641 63.200 0.003 0.000 0.776 486 S HN 0.494 nan 8.310 nan 0.000 0.526 487 G N 0.857 109.658 108.800 0.002 0.000 2.176 487 G HA2 -0.241 3.653 3.960 -0.110 0.000 0.253 487 G HA3 -0.241 3.653 3.960 -0.110 0.000 0.253 487 G C 0.876 175.775 174.900 -0.002 0.000 0.979 487 G CA -0.000 45.100 45.100 0.000 0.000 0.641 487 G HN 1.291 nan 8.290 nan 0.000 0.530 488 A N 0.215 123.034 122.820 -0.001 0.000 2.235 488 A HA 0.531 4.784 4.320 -0.110 0.000 0.208 488 A C 2.661 180.243 177.584 -0.004 0.000 1.172 488 A CA 1.862 53.898 52.037 -0.002 0.000 0.786 488 A CB -0.644 18.356 19.000 -0.001 0.000 0.804 488 A HN 2.467 nan 8.150 nan 0.000 0.479 489 G N -1.866 106.931 108.800 -0.005 0.000 2.162 489 G HA2 0.013 3.907 3.960 -0.110 0.000 0.260 489 G HA3 0.013 3.907 3.960 -0.110 0.000 0.260 489 G C 0.510 175.406 174.900 -0.007 0.000 0.976 489 G CA 0.519 45.614 45.100 -0.008 0.000 0.655 489 G HN 1.593 nan 8.290 nan 0.000 0.533 490 A N 0.254 123.073 122.820 -0.002 0.000 2.366 490 A HA 0.702 4.956 4.320 -0.110 0.000 0.249 490 A C -1.272 176.315 177.584 0.004 0.000 1.084 490 A CA -0.708 51.330 52.037 0.001 0.000 0.794 490 A CB 0.190 19.192 19.000 0.003 0.000 1.034 490 A HN 0.203 nan 8.150 nan 0.000 0.491 491 P HA 0.108 nan 4.420 nan 0.000 0.266 491 P C 0.170 177.482 177.300 0.020 0.000 1.195 491 P CA 0.154 63.263 63.100 0.015 0.000 0.768 491 P CB 0.585 32.297 31.700 0.020 0.000 0.838 492 S N 3.427 119.143 115.700 0.027 0.000 2.600 492 S HA 0.206 4.610 4.470 -0.110 0.000 0.265 492 S C -1.552 173.070 174.600 0.036 0.000 1.325 492 S CA -0.758 57.461 58.200 0.032 0.000 1.002 492 S CB -0.113 63.111 63.200 0.039 0.000 0.921 492 S HN 0.252 nan 8.310 nan 0.000 0.554 493 P HA -0.021 nan 4.420 nan 0.000 0.223 493 P C 1.121 178.450 177.300 0.048 0.000 1.144 493 P CA 1.275 64.398 63.100 0.038 0.000 0.783 493 P CB -0.258 31.466 31.700 0.039 0.000 0.771 494 T N -6.251 108.341 114.554 0.064 0.000 3.040 494 T HA 0.100 4.384 4.350 -0.110 0.000 0.250 494 T C 0.506 175.249 174.700 0.071 0.000 1.058 494 T CA -0.259 61.886 62.100 0.074 0.000 0.988 494 T CB -0.305 68.637 68.868 0.123 0.000 0.993 494 T HN -0.079 nan 8.240 nan 0.000 0.519 495 D N 1.657 122.096 120.400 0.066 0.000 2.345 495 D HA 0.451 5.025 4.640 -0.110 0.000 0.247 495 D C -0.011 176.329 176.300 0.067 0.000 1.108 495 D CA -0.113 53.929 54.000 0.070 0.000 0.894 495 D CB 1.396 42.232 40.800 0.060 0.000 1.203 495 D HN 0.301 nan 8.370 nan 0.000 0.430 496 L N 1.030 122.305 121.223 0.087 0.000 2.298 496 L HA 0.345 4.619 4.340 -0.110 0.000 0.268 496 L C 0.092 177.014 176.870 0.088 0.000 1.010 496 L CA -1.374 53.521 54.840 0.093 0.000 0.812 496 L CB 1.069 43.212 42.059 0.139 0.000 1.331 496 L HN 0.180 nan 8.230 nan 0.000 0.450 497 L N 1.172 122.437 121.223 0.070 0.000 2.640 497 L HA -0.069 4.205 4.340 -0.110 0.000 0.280 497 L C 0.245 177.159 176.870 0.074 0.000 1.229 497 L CA 0.444 55.317 54.840 0.055 0.000 0.919 497 L CB -0.241 41.824 42.059 0.010 0.000 1.168 497 L HN 0.427 nan 8.230 nan 0.000 0.496 498 H N 5.664 124.726 119.070 -0.013 0.000 3.157 498 H HA 0.016 4.506 4.556 -0.110 0.000 0.299 498 H C 0.126 175.462 175.328 0.013 0.000 0.961 498 H CA 0.678 56.690 56.048 -0.061 0.000 1.428 498 H CB -0.026 29.652 29.762 -0.141 0.000 1.459 498 H HN 0.728 nan 8.280 nan 0.000 0.566 499 H N 0.953 119.736 119.070 -0.478 0.000 2.770 499 H HA -0.189 4.300 4.556 -0.110 0.000 0.309 499 H C 0.219 175.414 175.328 -0.221 0.000 1.206 499 H CA 0.348 56.158 56.048 -0.396 0.000 1.147 499 H CB -1.904 27.528 29.762 -0.551 0.000 1.422 499 H HN 0.799 nan 8.280 nan 0.000 0.420 500 A N 0.882 123.650 122.820 -0.086 0.000 2.483 500 A HA 0.417 4.671 4.320 -0.110 0.000 0.238 500 A C 0.935 178.366 177.584 -0.254 0.000 1.070 500 A CA -0.125 51.765 52.037 -0.245 0.000 0.770 500 A CB 0.523 19.217 19.000 -0.510 0.000 1.008 500 A HN 0.309 nan 8.150 nan 0.000 0.497 501 R N 2.227 122.568 120.500 -0.266 0.000 2.790 501 R HA 0.177 4.451 4.340 -0.110 0.000 0.274 501 R C -0.576 175.636 176.300 -0.146 0.000 1.334 501 R CA -0.077 55.928 56.100 -0.159 0.000 1.543 501 R CB -0.116 30.121 30.300 -0.106 0.000 1.154 501 R HN 0.856 nan 8.270 nan 0.000 0.601 502 Y N 0.892 121.176 120.300 -0.027 0.000 2.403 502 Y HA -0.238 4.246 4.550 -0.109 0.000 0.291 502 Y C 2.085 177.963 175.900 -0.037 0.000 1.143 502 Y CA 1.497 59.582 58.100 -0.026 0.000 1.257 502 Y CB 0.061 38.449 38.460 -0.120 0.000 0.984 502 Y HN 0.449 nan 8.280 nan 0.000 0.550 503 D N 0.526 120.978 120.400 0.087 0.000 2.221 503 D HA -0.199 4.375 4.640 -0.110 0.000 0.204 503 D C 1.307 177.615 176.300 0.014 0.000 0.982 503 D CA 1.190 55.212 54.000 0.038 0.000 0.857 503 D CB -0.339 40.472 40.800 0.019 0.000 0.934 503 D HN 0.323 nan 8.370 nan 0.000 0.475 504 K N 0.149 120.549 120.400 -0.000 0.000 2.288 504 K HA 0.094 4.348 4.320 -0.110 0.000 0.201 504 K C 2.372 178.965 176.600 -0.013 0.000 1.048 504 K CA 0.100 56.372 56.287 -0.025 0.000 0.956 504 K CB -0.006 32.466 32.500 -0.046 0.000 0.746 504 K HN 0.167 nan 8.250 nan 0.000 0.461 505 L N 0.396 121.648 121.223 0.049 0.000 2.129 505 L HA -0.216 4.058 4.340 -0.110 0.000 0.212 505 L C 2.310 179.209 176.870 0.048 0.000 1.087 505 L CA 0.881 55.770 54.840 0.081 0.000 0.757 505 L CB -0.490 41.723 42.059 0.257 0.000 0.896 505 L HN 0.265 nan 8.230 nan 0.000 0.434 506 M N -0.525 119.127 119.600 0.087 0.000 2.374 506 M HA -0.157 4.256 4.480 -0.110 0.000 0.264 506 M C 1.616 177.913 176.300 -0.004 0.000 1.067 506 M CA 1.287 56.651 55.300 0.107 0.000 1.103 506 M CB -0.986 31.668 32.600 0.090 0.000 1.402 506 M HN 0.253 nan 8.290 nan 0.000 0.444 507 D N 0.759 121.118 120.400 -0.070 0.000 2.182 507 D HA -0.093 4.481 4.640 -0.110 0.000 0.201 507 D C 1.943 178.133 176.300 -0.183 0.000 0.986 507 D CA 1.356 55.295 54.000 -0.101 0.000 0.847 507 D CB -0.294 40.451 40.800 -0.093 0.000 0.942 507 D HN 0.327 nan 8.370 nan 0.000 0.467 508 A N 0.188 122.784 122.820 -0.374 0.000 1.986 508 A HA -0.165 4.089 4.320 -0.110 0.000 0.220 508 A C 1.292 178.505 177.584 -0.617 0.000 1.171 508 A CA 1.150 52.770 52.037 -0.695 0.000 0.640 508 A CB -0.540 17.666 19.000 -1.323 0.000 0.811 508 A HN 0.233 nan 8.150 nan 0.000 0.451 509 F N -2.222 117.734 119.950 0.010 0.000 2.724 509 F HA 0.370 4.831 4.527 -0.111 0.000 0.310 509 F C 0.814 176.613 175.800 -0.003 0.000 1.107 509 F CA -0.412 57.590 58.000 0.003 0.000 1.218 509 F CB 0.084 39.091 39.000 0.012 0.000 1.042 509 F HN 0.098 nan 8.300 nan 0.000 0.540 510 R N -0.031 120.522 120.500 0.088 0.000 3.651 510 R HA -0.146 4.128 4.340 -0.110 0.000 0.292 510 R C 0.803 177.140 176.300 0.061 0.000 1.161 510 R CA 0.413 56.544 56.100 0.051 0.000 0.787 510 R CB -2.058 28.271 30.300 0.047 0.000 1.249 510 R HN 0.487 nan 8.270 nan 0.000 0.476 511 G N -0.228 108.623 108.800 0.084 0.000 2.531 511 G HA2 0.585 4.479 3.960 -0.110 0.000 0.281 511 G HA3 0.585 4.479 3.960 -0.110 0.000 0.281 511 G C -0.251 174.658 174.900 0.014 0.000 1.382 511 G CA -0.406 44.737 45.100 0.071 0.000 1.045 511 G HN 0.021 nan 8.290 nan 0.000 0.533 512 V N -0.363 119.549 119.914 -0.003 0.000 2.555 512 V HA 0.730 4.784 4.120 -0.110 0.000 0.302 512 V C 0.585 176.610 176.094 -0.114 0.000 1.038 512 V CA -0.316 61.926 62.300 -0.097 0.000 0.887 512 V CB 1.406 33.172 31.823 -0.095 0.000 0.991 512 V HN 1.001 nan 8.190 nan 0.000 0.434 513 G N 2.493 111.161 108.800 -0.220 0.000 2.452 513 G HA2 0.695 4.589 3.960 -0.110 0.000 0.324 513 G HA3 0.695 4.589 3.960 -0.110 0.000 0.324 513 G C -1.889 172.786 174.900 -0.376 0.000 1.214 513 G CA -0.369 44.624 45.100 -0.178 0.000 0.947 513 G HN 0.448 nan 8.290 nan 0.000 0.478 514 Y N 0.155 120.456 120.300 0.001 0.000 2.462 514 Y HA 0.461 4.946 4.550 -0.108 0.000 0.346 514 Y C 0.074 175.962 175.900 -0.020 0.000 0.976 514 Y CA -1.039 57.059 58.100 -0.004 0.000 1.044 514 Y CB 2.758 41.218 38.460 0.001 0.000 1.230 514 Y HN 0.583 nan 8.280 nan 0.000 0.455 515 N N 1.690 120.472 118.700 0.137 0.000 2.372 515 N HA 0.639 5.312 4.740 -0.110 0.000 0.291 515 N C -1.834 173.691 175.510 0.027 0.000 1.024 515 N CA -0.606 52.472 53.050 0.045 0.000 0.873 515 N CB 1.530 40.013 38.487 -0.006 0.000 1.206 515 N HN 0.478 nan 8.380 nan 0.000 0.486 516 V N 1.117 121.015 119.914 -0.027 0.000 2.638 516 V HA 0.632 4.686 4.120 -0.110 0.000 0.306 516 V C 0.432 176.468 176.094 -0.095 0.000 1.052 516 V CA -0.321 61.947 62.300 -0.053 0.000 0.885 516 V CB 1.091 32.876 31.823 -0.064 0.000 0.999 516 V HN 0.823 nan 8.190 nan 0.000 0.424 517 T N -0.179 114.325 114.554 -0.084 0.000 3.003 517 T HA 0.341 4.624 4.350 -0.110 0.000 0.261 517 T C 0.644 175.295 174.700 -0.081 0.000 1.003 517 T CA 0.617 62.661 62.100 -0.093 0.000 0.917 517 T CB -0.072 68.746 68.868 -0.082 0.000 1.084 517 T HN 1.391 nan 8.240 nan 0.000 0.522 518 T N -1.177 113.334 114.554 -0.072 0.000 2.896 518 T HA 0.468 4.752 4.350 -0.110 0.000 0.297 518 T C 1.284 175.949 174.700 -0.059 0.000 1.108 518 T CA 0.094 62.159 62.100 -0.058 0.000 1.004 518 T CB 1.625 70.469 68.868 -0.040 0.000 1.159 518 T HN 0.055 nan 8.240 nan 0.000 0.499 519 T N -1.030 113.497 114.554 -0.045 0.000 2.833 519 T HA -0.119 4.165 4.350 -0.110 0.000 0.269 519 T C 1.188 175.873 174.700 -0.025 0.000 1.054 519 T CA 1.503 63.582 62.100 -0.035 0.000 1.135 519 T CB -0.640 68.218 68.868 -0.017 0.000 0.869 519 T HN 0.612 nan 8.240 nan 0.000 0.466 520 D N 1.434 121.821 120.400 -0.021 0.000 2.123 520 D HA -0.019 4.554 4.640 -0.110 0.000 0.200 520 D C 2.309 178.605 176.300 -0.006 0.000 0.976 520 D CA 1.037 55.030 54.000 -0.012 0.000 0.831 520 D CB -0.244 40.546 40.800 -0.017 0.000 0.974 520 D HN 0.608 nan 8.370 nan 0.000 0.469 521 E N 0.044 120.231 120.200 -0.021 0.000 2.110 521 E HA -0.152 4.132 4.350 -0.110 0.000 0.193 521 E C 1.993 178.571 176.600 -0.036 0.000 0.988 521 E CA 0.276 56.666 56.400 -0.016 0.000 0.804 521 E CB -0.015 29.669 29.700 -0.027 0.000 0.745 521 E HN 0.089 nan 8.360 nan 0.000 0.458 522 L N 1.560 122.748 121.223 -0.058 0.000 1.994 522 L HA -0.183 4.091 4.340 -0.110 0.000 0.208 522 L C 2.335 179.160 176.870 -0.076 0.000 1.071 522 L CA 1.839 56.629 54.840 -0.083 0.000 0.745 522 L CB -0.550 41.455 42.059 -0.090 0.000 0.892 522 L HN -0.065 nan 8.230 nan 0.000 0.431 523 R N -1.690 118.786 120.500 -0.040 0.000 2.096 523 R HA -0.284 3.990 4.340 -0.110 0.000 0.240 523 R C 2.477 178.746 176.300 -0.052 0.000 1.139 523 R CA 1.995 58.078 56.100 -0.029 0.000 0.952 523 R CB -0.483 29.816 30.300 -0.002 0.000 0.854 523 R HN 0.670 nan 8.270 nan 0.000 0.436 524 H N -0.261 118.740 119.070 -0.116 0.000 2.299 524 H HA 0.017 4.508 4.556 -0.110 0.000 0.302 524 H C 1.763 176.936 175.328 -0.259 0.000 1.078 524 H CA 2.148 58.109 56.048 -0.145 0.000 1.323 524 H CB -0.264 29.424 29.762 -0.124 0.000 1.381 524 H HN 0.344 nan 8.280 nan 0.000 0.498 525 A N 0.485 123.031 122.820 -0.458 0.000 1.940 525 A HA -0.121 4.132 4.320 -0.110 0.000 0.219 525 A C 2.377 179.639 177.584 -0.537 0.000 1.176 525 A CA 1.689 53.205 52.037 -0.868 0.000 0.631 525 A CB -0.867 17.689 19.000 -0.739 0.000 0.814 525 A HN 0.499 nan 8.150 nan 0.000 0.446 526 L N -0.554 120.497 121.223 -0.286 0.000 2.131 526 L HA -0.028 4.246 4.340 -0.110 0.000 0.206 526 L C 2.383 179.175 176.870 -0.130 0.000 1.087 526 L CA 2.643 57.396 54.840 -0.144 0.000 0.767 526 L CB -0.923 41.096 42.059 -0.067 0.000 0.917 526 L HN 0.341 nan 8.230 nan 0.000 0.441 527 T N -1.116 113.335 114.554 -0.172 0.000 2.737 527 T HA -0.149 4.134 4.350 -0.110 0.000 0.265 527 T C 1.710 176.310 174.700 -0.167 0.000 1.038 527 T CA 1.941 63.956 62.100 -0.141 0.000 1.144 527 T CB -0.520 68.272 68.868 -0.127 0.000 0.866 527 T HN 0.386 nan 8.240 nan 0.000 0.434 528 T N 1.199 115.569 114.554 -0.306 0.000 2.788 528 T HA -0.019 4.265 4.350 -0.110 0.000 0.268 528 T C 2.247 176.904 174.700 -0.072 0.000 1.044 528 T CA 1.231 63.197 62.100 -0.225 0.000 1.139 528 T CB -0.839 67.815 68.868 -0.356 0.000 0.867 528 T HN 0.517 nan 8.240 nan 0.000 0.454 529 G N 1.594 110.355 108.800 -0.066 0.000 2.480 529 G HA2 -0.169 3.725 3.960 -0.110 0.000 0.216 529 G HA3 -0.169 3.725 3.960 -0.110 0.000 0.216 529 G C 1.497 176.416 174.900 0.031 0.000 1.200 529 G CA 0.750 45.874 45.100 0.042 0.000 0.782 529 G HN 0.481 nan 8.290 nan 0.000 0.554 530 I N 0.536 121.111 120.570 0.008 0.000 2.091 530 I HA -0.304 3.800 4.170 -0.110 0.000 0.239 530 I C 3.099 179.227 176.117 0.019 0.000 1.061 530 I CA 1.753 63.065 61.300 0.020 0.000 1.317 530 I CB -0.442 37.567 38.000 0.014 0.000 1.031 530 I HN 0.248 nan 8.210 nan 0.000 0.401 531 Q N 0.344 120.144 119.800 0.000 0.000 2.135 531 Q HA -0.211 4.063 4.340 -0.110 0.000 0.204 531 Q C 2.335 178.347 176.000 0.019 0.000 0.981 531 Q CA 2.053 57.860 55.803 0.006 0.000 0.856 531 Q CB -0.303 28.430 28.738 -0.007 0.000 0.902 531 Q HN 0.663 nan 8.270 nan 0.000 0.425 532 S N 0.236 115.951 115.700 0.026 0.000 2.447 532 S HA -0.093 4.310 4.470 -0.110 0.000 0.233 532 S C 0.787 175.412 174.600 0.042 0.000 1.006 532 S CA 0.379 58.603 58.200 0.039 0.000 0.957 532 S CB -0.134 63.101 63.200 0.058 0.000 0.773 532 S HN 0.319 nan 8.310 nan 0.000 0.507 533 R N 0.493 121.020 120.500 0.044 0.000 3.847 533 R HA -0.139 4.135 4.340 -0.110 0.000 0.304 533 R C -0.739 175.592 176.300 0.052 0.000 1.203 533 R CA 1.102 57.231 56.100 0.047 0.000 0.835 533 R CB -1.808 28.517 30.300 0.041 0.000 1.253 533 R HN 0.571 nan 8.270 nan 0.000 0.516 534 K N 0.782 121.217 120.400 0.058 0.000 2.138 534 K HA 0.324 4.578 4.320 -0.110 0.000 0.263 534 K C -2.428 174.213 176.600 0.069 0.000 0.965 534 K CA -2.171 54.151 56.287 0.059 0.000 0.868 534 K CB 1.256 33.789 32.500 0.057 0.000 1.083 534 K HN -0.265 nan 8.250 nan 0.000 0.443 535 P HA -0.047 nan 4.420 nan 0.000 0.258 535 P C -1.142 176.209 177.300 0.085 0.000 1.172 535 P CA 0.577 63.725 63.100 0.081 0.000 0.762 535 P CB 0.394 32.142 31.700 0.080 0.000 0.764 536 T N 4.285 118.897 114.554 0.097 0.000 2.952 536 T HA 0.539 4.823 4.350 -0.110 0.000 0.305 536 T C -0.196 174.565 174.700 0.102 0.000 1.064 536 T CA -0.405 61.757 62.100 0.104 0.000 1.008 536 T CB 1.026 69.984 68.868 0.149 0.000 1.078 536 T HN 0.128 nan 8.240 nan 0.000 0.459 537 I N 2.934 123.556 120.570 0.087 0.000 2.404 537 I HA 0.509 4.613 4.170 -0.110 0.000 0.293 537 I C -0.662 175.509 176.117 0.090 0.000 0.992 537 I CA -0.921 60.411 61.300 0.053 0.000 1.149 537 I CB 1.497 39.511 38.000 0.022 0.000 1.315 537 I HN 0.469 nan 8.210 nan 0.000 0.446 538 I N 6.182 126.791 120.570 0.065 0.000 2.382 538 I HA 0.241 4.345 4.170 -0.110 0.000 0.286 538 I C -0.103 176.017 176.117 0.005 0.000 1.002 538 I CA -0.477 60.871 61.300 0.080 0.000 1.135 538 I CB 1.354 39.388 38.000 0.057 0.000 1.288 538 I HN 0.555 nan 8.210 nan 0.000 0.448 539 N N 6.841 125.550 118.700 0.016 0.000 2.420 539 N HA 0.253 4.927 4.740 -0.110 0.000 0.249 539 N C -1.207 174.266 175.510 -0.061 0.000 1.033 539 N CA -0.252 52.797 53.050 -0.000 0.000 0.944 539 N CB 1.362 39.873 38.487 0.040 0.000 1.113 539 N HN 0.271 nan 8.380 nan 0.000 0.502 540 V N 4.242 124.076 119.914 -0.133 0.000 2.350 540 V HA 0.184 4.238 4.120 -0.110 0.000 0.276 540 V C 0.380 176.341 176.094 -0.222 0.000 1.028 540 V CA -0.870 61.278 62.300 -0.253 0.000 0.860 540 V CB 1.446 32.942 31.823 -0.545 0.000 0.990 540 V HN 0.349 nan 8.190 nan 0.000 0.453 541 V N 6.741 126.545 119.914 -0.184 0.000 2.397 541 V HA 0.226 4.279 4.120 -0.110 0.000 0.262 541 V C 0.233 176.228 176.094 -0.166 0.000 1.047 541 V CA 0.106 62.319 62.300 -0.145 0.000 1.003 541 V CB 0.086 31.821 31.823 -0.146 0.000 1.037 541 V HN 0.530 nan 8.190 nan 0.000 0.480 542 I N 3.229 123.709 120.570 -0.150 0.000 2.460 542 I HA 0.323 4.426 4.170 -0.110 0.000 0.298 542 I C 0.410 176.481 176.117 -0.076 0.000 0.989 542 I CA -0.606 60.581 61.300 -0.188 0.000 1.173 542 I CB 1.652 39.470 38.000 -0.304 0.000 1.338 542 I HN 0.532 nan 8.210 nan 0.000 0.456 543 D N 8.514 128.877 120.400 -0.062 0.000 2.520 543 D HA -0.018 4.556 4.640 -0.110 0.000 0.243 543 D C -1.459 174.873 176.300 0.053 0.000 1.160 543 D CA -0.951 53.058 54.000 0.015 0.000 0.877 543 D CB 1.278 42.095 40.800 0.030 0.000 1.150 543 D HN 0.259 nan 8.370 nan 0.000 0.494 544 P HA -0.064 nan 4.420 nan 0.000 0.226 544 P C 0.531 177.907 177.300 0.128 0.000 1.153 544 P CA 0.633 63.801 63.100 0.113 0.000 0.777 544 P CB 0.284 32.050 31.700 0.110 0.000 0.794 545 A N -0.212 122.677 122.820 0.116 0.000 2.220 545 A HA 0.415 4.669 4.320 -0.110 0.000 0.211 545 A C 2.274 179.950 177.584 0.154 0.000 1.176 545 A CA 0.723 52.832 52.037 0.120 0.000 0.834 545 A CB -0.863 18.192 19.000 0.091 0.000 0.868 545 A HN 0.143 nan 8.150 nan 0.000 0.488 546 A N 0.363 123.288 122.820 0.175 0.000 1.986 546 A HA 0.206 4.460 4.320 -0.110 0.000 0.220 546 A C 1.593 179.397 177.584 0.367 0.000 1.171 546 A CA 1.421 53.609 52.037 0.251 0.000 0.640 546 A CB -1.048 18.069 19.000 0.194 0.000 0.811 546 A HN 0.730 nan 8.150 nan 0.000 0.451 547 G N -1.200 107.834 108.800 0.390 0.000 2.504 547 G HA2 0.450 4.344 3.960 -0.110 0.000 0.288 547 G HA3 0.450 4.344 3.960 -0.110 0.000 0.288 547 G C 0.107 175.110 174.900 0.170 0.000 1.182 547 G CA 0.394 45.686 45.100 0.320 0.000 0.894 547 G HN 0.608 nan 8.290 nan 0.000 0.521 548 T N -1.887 112.717 114.554 0.083 0.000 2.902 548 T HA 0.499 4.783 4.350 -0.110 0.000 0.283 548 T C -0.146 174.509 174.700 -0.076 0.000 1.009 548 T CA -0.705 61.407 62.100 0.019 0.000 1.051 548 T CB 1.951 70.820 68.868 0.000 0.000 0.999 548 T HN 0.542 nan 8.240 nan 0.000 0.474 549 E N 2.361 122.452 120.200 -0.182 0.000 2.152 549 E HA 0.300 4.584 4.350 -0.110 0.000 0.285 549 E C -0.370 175.882 176.600 -0.581 0.000 1.043 549 E CA -0.577 55.485 56.400 -0.564 0.000 0.839 549 E CB 0.463 29.948 29.700 -0.358 0.000 1.069 549 E HN 0.674 nan 8.360 nan 0.000 0.399 550 S N 2.605 117.792 115.700 -0.854 0.000 2.558 550 S HA 0.442 4.846 4.470 -0.110 0.000 0.293 550 S C 0.255 174.676 174.600 -0.298 0.000 1.292 550 S CA 0.517 58.465 58.200 -0.420 0.000 1.063 550 S CB 0.857 63.930 63.200 -0.211 0.000 0.831 550 S HN 0.870 nan 8.310 nan 0.000 0.499 551 G N 0.000 108.717 108.800 -0.138 0.000 5.446 551 G HA2 0.000 3.894 3.960 -0.110 0.000 0.244 551 G HA3 0.000 3.894 3.960 -0.110 0.000 0.244 551 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 551 G HN 0.000 nan 8.290 nan 0.000 0.925