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 2fk0_1_O DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.748 121.148 120.400 0.001 0.000 2.361 11 D HA 0.261 4.901 4.640 0.001 0.000 0.239 11 D C 0.280 176.581 176.300 0.001 0.000 1.200 11 D CA 0.634 54.634 54.000 0.001 0.000 0.915 11 D CB 1.404 42.204 40.800 0.001 0.000 1.170 11 D HN 0.329 nan 8.370 nan 0.000 0.444 12 Q N 0.272 120.072 119.800 0.001 0.000 2.389 12 Q HA 0.644 4.984 4.340 0.001 0.000 0.277 12 Q C -1.019 174.983 176.000 0.002 0.000 1.082 12 Q CA -0.794 55.010 55.803 0.002 0.000 0.810 12 Q CB 3.012 31.750 28.738 0.000 0.000 1.374 12 Q HN 0.391 nan 8.270 nan 0.000 0.422 13 I N 0.451 121.023 120.570 0.004 0.000 2.619 13 I HA 0.445 4.616 4.170 0.001 0.000 0.292 13 I C -1.625 174.496 176.117 0.007 0.000 1.100 13 I CA -0.447 60.856 61.300 0.005 0.000 1.043 13 I CB 1.486 39.490 38.000 0.007 0.000 1.239 13 I HN 0.671 nan 8.210 nan 0.000 0.420 14 C N 7.609 126.913 119.300 0.007 0.000 2.346 14 C HA 0.528 4.989 4.460 0.001 0.000 0.326 14 C C -0.207 174.793 174.990 0.016 0.000 1.224 14 C CA -0.699 58.324 59.018 0.008 0.000 1.408 14 C CB 0.394 28.134 27.740 -0.001 0.000 2.089 14 C HN 0.483 nan 8.230 nan 0.000 0.456 15 I N 3.697 124.283 120.570 0.027 0.000 2.471 15 I HA 0.561 4.732 4.170 0.001 0.000 0.286 15 I C 0.969 177.125 176.117 0.064 0.000 1.079 15 I CA 1.442 62.770 61.300 0.046 0.000 1.398 15 I CB 0.336 38.366 38.000 0.050 0.000 1.403 15 I HN 0.875 nan 8.210 nan 0.000 0.530 16 G N 5.056 113.903 108.800 0.079 0.000 2.619 16 G HA2 0.644 4.604 3.960 0.001 0.000 0.305 16 G HA3 0.644 4.604 3.960 0.001 0.000 0.305 16 G C -1.798 173.194 174.900 0.152 0.000 1.330 16 G CA -0.591 44.557 45.100 0.080 0.000 0.789 16 G HN 0.461 nan 8.290 nan 0.000 0.487 17 Y N -2.212 118.115 120.300 0.045 0.000 2.638 17 Y HA 0.807 5.357 4.550 0.001 0.000 0.339 17 Y C 0.141 176.107 175.900 0.111 0.000 1.084 17 Y CA -1.422 56.721 58.100 0.073 0.000 1.068 17 Y CB 0.718 39.214 38.460 0.061 0.000 1.294 17 Y HN 0.784 nan 8.280 nan 0.000 0.480 18 H N 1.420 120.608 119.070 0.198 0.000 2.503 18 H HA 0.367 4.923 4.556 0.001 0.000 0.375 18 H C -0.552 174.833 175.328 0.096 0.000 1.801 18 H CA 0.732 56.849 56.048 0.116 0.000 1.450 18 H CB 0.541 30.393 29.762 0.149 0.000 1.601 18 H HN 0.916 nan 8.280 nan 0.000 0.581 19 N N -0.977 117.398 118.700 -0.542 0.000 3.439 19 N HA 0.079 4.819 4.740 0.001 0.000 0.313 19 N C -0.325 175.079 175.510 -0.177 0.000 1.598 19 N CA -0.345 52.525 53.050 -0.301 0.000 0.830 19 N CB 0.053 38.405 38.487 -0.225 0.000 1.849 19 N HN 0.530 nan 8.380 nan 0.000 0.598 20 N N -1.286 117.345 118.700 -0.115 0.000 2.325 20 N HA 0.063 4.803 4.740 0.001 0.000 0.182 20 N C -0.061 175.403 175.510 -0.076 0.000 1.088 20 N CA -0.029 52.973 53.050 -0.079 0.000 0.879 20 N CB -0.420 38.038 38.487 -0.049 0.000 0.983 20 N HN 0.542 nan 8.380 nan 0.000 0.471 21 S N 0.559 116.200 115.700 -0.097 0.000 2.599 21 S HA -0.075 4.396 4.470 0.001 0.000 0.303 21 S C 0.870 175.429 174.600 -0.067 0.000 1.267 21 S CA 0.339 58.489 58.200 -0.084 0.000 1.055 21 S CB 0.123 63.246 63.200 -0.129 0.000 0.790 21 S HN 0.445 nan 8.310 nan 0.000 0.500 22 T N 3.772 118.299 114.554 -0.045 0.000 3.264 22 T HA 0.228 4.578 4.350 0.001 0.000 0.257 22 T C -0.251 174.431 174.700 -0.029 0.000 0.976 22 T CA -0.574 61.505 62.100 -0.035 0.000 0.908 22 T CB -0.287 68.565 68.868 -0.026 0.000 1.082 22 T HN 0.587 nan 8.240 nan 0.000 0.567 23 E N 2.172 122.352 120.200 -0.033 0.000 2.290 23 E HA 0.244 4.594 4.350 0.001 0.000 0.277 23 E C -0.175 176.413 176.600 -0.020 0.000 1.035 23 E CA 0.065 56.451 56.400 -0.022 0.000 0.873 23 E CB 0.994 30.684 29.700 -0.017 0.000 1.029 23 E HN 0.618 nan 8.360 nan 0.000 0.419 24 Q N 1.477 121.267 119.800 -0.016 0.000 2.307 24 Q HA 0.478 4.818 4.340 0.001 0.000 0.262 24 Q C -0.629 175.362 176.000 -0.014 0.000 0.961 24 Q CA -0.586 55.207 55.803 -0.016 0.000 0.882 24 Q CB 2.202 30.930 28.738 -0.016 0.000 1.264 24 Q HN 0.230 nan 8.270 nan 0.000 0.446 25 V N 1.961 121.867 119.914 -0.014 0.000 3.113 25 V HA 0.431 4.552 4.120 0.001 0.000 0.316 25 V C -0.924 175.160 176.094 -0.018 0.000 1.125 25 V CA -0.624 61.667 62.300 -0.014 0.000 1.026 25 V CB 2.568 34.386 31.823 -0.008 0.000 1.080 25 V HN 0.721 nan 8.190 nan 0.000 0.444 26 D N 0.046 120.433 120.400 -0.021 0.000 2.350 26 D HA 0.766 5.406 4.640 0.001 0.000 0.238 26 D C -0.555 175.731 176.300 -0.023 0.000 0.989 26 D CA 0.013 53.999 54.000 -0.024 0.000 0.921 26 D CB 2.263 43.045 40.800 -0.029 0.000 1.297 26 D HN 0.605 nan 8.370 nan 0.000 0.490 27 T N 0.213 114.754 114.554 -0.022 0.000 2.887 27 T HA 0.448 4.798 4.350 0.001 0.000 0.292 27 T C 0.374 175.060 174.700 -0.022 0.000 1.087 27 T CA -0.686 61.401 62.100 -0.021 0.000 1.009 27 T CB 0.955 69.812 68.868 -0.019 0.000 1.203 27 T HN 0.140 nan 8.240 nan 0.000 0.518 32 E N 1.916 122.106 120.200 -0.016 0.000 2.260 32 E HA 0.419 4.769 4.350 0.001 0.000 0.266 32 E C -1.089 175.501 176.600 -0.017 0.000 0.887 32 E CA -0.491 55.900 56.400 -0.016 0.000 0.777 32 E CB 2.564 32.255 29.700 -0.016 0.000 1.205 32 E HN -0.049 nan 8.360 nan 0.000 0.414 33 K N 1.755 122.146 120.400 -0.016 0.000 2.123 33 K HA 0.394 4.714 4.320 0.001 0.000 0.248 33 K C -0.187 176.404 176.600 -0.016 0.000 0.969 33 K CA -0.945 55.331 56.287 -0.017 0.000 0.882 33 K CB 0.619 33.109 32.500 -0.017 0.000 1.080 33 K HN 0.406 nan 8.250 nan 0.000 0.441 34 N N 0.721 119.411 118.700 -0.017 0.000 2.889 34 N HA -0.133 4.607 4.740 0.001 0.000 0.286 34 N C -1.443 174.058 175.510 -0.015 0.000 1.721 34 N CA 0.817 53.857 53.050 -0.016 0.000 1.506 34 N CB -0.594 37.884 38.487 -0.015 0.000 0.882 34 N HN 0.648 nan 8.380 nan 0.000 0.501 35 T N 0.649 115.194 114.554 -0.015 0.000 2.993 35 T HA 0.707 5.057 4.350 0.001 0.000 0.312 35 T C -0.359 174.328 174.700 -0.023 0.000 1.115 35 T CA -0.648 61.440 62.100 -0.021 0.000 1.027 35 T CB 2.276 71.130 68.868 -0.023 0.000 1.116 35 T HN 0.193 nan 8.240 nan 0.000 0.464 36 V N 1.845 121.739 119.914 -0.033 0.000 3.007 36 V HA 0.431 4.551 4.120 0.001 0.000 0.311 36 V C 1.611 177.648 176.094 -0.096 0.000 1.120 36 V CA -0.835 61.443 62.300 -0.037 0.000 0.980 36 V CB 2.150 33.967 31.823 -0.010 0.000 1.033 36 V HN 1.114 nan 8.190 nan 0.000 0.429 37 T N -0.978 113.492 114.554 -0.140 0.000 2.788 37 T HA -0.027 4.323 4.350 0.001 0.000 0.268 37 T C 0.570 174.837 174.700 -0.722 0.000 1.044 37 T CA 1.284 63.141 62.100 -0.405 0.000 1.139 37 T CB -0.227 68.431 68.868 -0.348 0.000 0.867 37 T HN 0.758 nan 8.240 nan 0.000 0.454 38 H N -0.037 119.056 119.070 0.039 0.000 2.990 38 H HA 0.777 5.333 4.556 0.001 0.000 0.343 38 H C -0.513 174.828 175.328 0.022 0.000 1.270 38 H CA -0.708 55.361 56.048 0.035 0.000 1.118 38 H CB 1.696 31.486 29.762 0.047 0.000 1.861 38 H HN 0.446 nan 8.280 nan 0.000 0.544 39 A N 0.404 123.318 122.820 0.157 0.000 2.467 39 A HA 0.545 4.865 4.320 0.001 0.000 0.301 39 A C -1.736 175.887 177.584 0.065 0.000 1.126 39 A CA -0.601 51.485 52.037 0.081 0.000 0.632 39 A CB 2.628 21.655 19.000 0.045 0.000 1.331 39 A HN 0.598 nan 8.150 nan 0.000 0.482 40 Q N 0.111 119.937 119.800 0.042 0.000 2.438 40 Q HA 0.445 4.785 4.340 0.001 0.000 0.272 40 Q C -2.057 173.960 176.000 0.028 0.000 0.994 40 Q CA -0.598 55.226 55.803 0.036 0.000 0.887 40 Q CB 2.047 30.806 28.738 0.035 0.000 1.432 40 Q HN 0.807 nan 8.270 nan 0.000 0.392 41 D N 2.059 122.475 120.400 0.028 0.000 2.329 41 D HA 0.271 4.911 4.640 0.001 0.000 0.246 41 D C 0.158 176.483 176.300 0.042 0.000 1.111 41 D CA -0.141 53.875 54.000 0.026 0.000 0.941 41 D CB 1.067 41.882 40.800 0.025 0.000 1.169 41 D HN 0.563 nan 8.370 nan 0.000 0.441 42 I N 2.247 122.846 120.570 0.048 0.000 4.338 42 I HA 0.191 4.361 4.170 0.001 0.000 0.329 42 I C -0.457 175.747 176.117 0.146 0.000 1.378 42 I CA -0.116 61.240 61.300 0.095 0.000 1.170 42 I CB -0.022 38.026 38.000 0.079 0.000 1.206 42 I HN 0.245 nan 8.210 nan 0.000 0.432 43 L N 1.780 123.059 121.223 0.092 0.000 2.318 43 L HA 0.447 4.787 4.340 0.001 0.000 0.277 43 L C 0.159 177.095 176.870 0.111 0.000 1.008 43 L CA -0.393 54.513 54.840 0.110 0.000 0.846 43 L CB 1.135 43.213 42.059 0.031 0.000 1.220 43 L HN 0.007 nan 8.230 nan 0.000 0.423 44 E N 3.345 123.636 120.200 0.152 0.000 2.480 44 E HA 0.015 4.366 4.350 0.001 0.000 0.258 44 E C -0.013 176.677 176.600 0.150 0.000 0.984 44 E CA 0.952 57.437 56.400 0.142 0.000 0.930 44 E CB 0.665 30.465 29.700 0.166 0.000 0.936 44 E HN 0.605 nan 8.360 nan 0.000 0.466 45 K N 2.570 123.031 120.400 0.102 0.000 2.491 45 K HA 0.215 4.536 4.320 0.001 0.000 0.211 45 K C -0.185 176.449 176.600 0.056 0.000 1.210 45 K CA -0.309 56.033 56.287 0.092 0.000 1.003 45 K CB 0.706 33.236 32.500 0.051 0.000 1.009 45 K HN 0.178 nan 8.250 nan 0.000 0.577 46 K N 1.587 122.006 120.400 0.031 0.000 2.123 46 K HA 0.254 4.574 4.320 0.001 0.000 0.259 46 K C -0.887 175.719 176.600 0.009 0.000 0.960 46 K CA -0.452 55.810 56.287 -0.042 0.000 0.872 46 K CB 1.434 33.911 32.500 -0.038 0.000 1.079 46 K HN 0.157 nan 8.250 nan 0.000 0.440 47 H N -0.977 118.101 119.070 0.014 0.000 2.980 47 H HA 0.266 4.822 4.556 0.001 0.000 0.367 47 H C 0.267 175.590 175.328 -0.008 0.000 1.206 47 H CA -0.943 55.103 56.048 -0.004 0.000 1.126 47 H CB 0.580 30.337 29.762 -0.008 0.000 1.838 47 H HN 0.489 nan 8.280 nan 0.000 0.552 48 N N 0.631 119.475 118.700 0.239 0.000 2.467 48 N HA 0.042 4.782 4.740 0.001 0.000 0.184 48 N C 1.302 176.920 175.510 0.179 0.000 1.106 48 N CA 0.813 53.948 53.050 0.140 0.000 0.892 48 N CB -0.234 38.284 38.487 0.051 0.000 0.969 48 N HN 1.207 nan 8.380 nan 0.000 0.454 49 G N -0.244 108.747 108.800 0.319 0.000 2.184 49 G HA2 -0.328 3.633 3.960 0.001 0.000 0.264 49 G HA3 -0.328 3.633 3.960 0.001 0.000 0.264 49 G C 0.035 174.947 174.900 0.021 0.000 0.975 49 G CA 0.823 46.023 45.100 0.166 0.000 0.642 49 G HN 0.560 nan 8.290 nan 0.000 0.536 50 K N -0.885 119.513 120.400 -0.004 0.000 2.303 50 K HA 0.829 5.149 4.320 0.001 0.000 0.233 50 K C 0.115 176.695 176.600 -0.034 0.000 1.046 50 K CA -0.955 55.311 56.287 -0.035 0.000 0.895 50 K CB 1.167 33.627 32.500 -0.066 0.000 1.220 50 K HN 0.111 nan 8.250 nan 0.000 0.470 51 L N 0.473 121.692 121.223 -0.007 0.000 2.331 51 L HA 0.445 4.785 4.340 0.001 0.000 0.275 51 L C -0.271 176.661 176.870 0.105 0.000 1.022 51 L CA -0.681 54.206 54.840 0.079 0.000 0.812 51 L CB 1.419 43.552 42.059 0.125 0.000 1.257 51 L HN 0.784 nan 8.230 nan 0.000 0.435 52 c N 0.703 119.422 118.600 0.199 0.000 3.419 52 c HA 0.535 5.105 4.570 0.001 0.000 0.085 52 c C -0.392 173.906 174.090 0.346 0.000 2.509 52 c CA -0.762 55.675 56.329 0.179 0.000 1.254 52 c CB 0.739 43.282 42.510 0.055 0.000 2.260 52 c HN 0.552 nan 8.230 nan 0.000 0.495 53 L N 1.977 123.279 121.223 0.133 0.000 2.491 53 L HA 0.358 4.699 4.340 0.001 0.000 0.267 53 L C -1.326 175.567 176.870 0.038 0.000 0.971 53 L CA -0.042 54.817 54.840 0.031 0.000 0.857 53 L CB 1.301 43.341 42.059 -0.031 0.000 1.226 53 L HN 0.577 nan 8.230 nan 0.000 0.408 54 D N 3.365 123.777 120.400 0.019 0.000 2.686 54 D HA -0.191 4.449 4.640 0.001 0.000 0.235 54 D C 1.225 177.544 176.300 0.032 0.000 1.160 54 D CA 1.784 55.794 54.000 0.018 0.000 0.645 54 D CB -0.470 40.333 40.800 0.006 0.000 1.039 54 D HN 1.106 nan 8.370 nan 0.000 0.423 55 G N -2.075 106.755 108.800 0.049 0.000 2.162 55 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 55 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 55 G C 0.348 175.288 174.900 0.068 0.000 0.976 55 G CA 0.308 45.442 45.100 0.058 0.000 0.655 55 G HN 0.651 nan 8.290 nan 0.000 0.533 56 V N 1.236 121.196 119.914 0.078 0.000 2.357 56 V HA 0.473 4.593 4.120 0.001 0.000 0.284 56 V C 0.415 176.577 176.094 0.114 0.000 1.018 56 V CA -1.030 61.318 62.300 0.080 0.000 0.841 56 V CB 1.554 33.413 31.823 0.060 0.000 0.991 56 V HN 0.410 nan 8.190 nan 0.000 0.437 57 K N 7.208 127.650 120.400 0.070 0.000 2.319 57 K HA 0.337 4.658 4.320 0.001 0.000 0.265 57 K C -2.446 174.130 176.600 -0.042 0.000 1.000 57 K CA -1.285 54.998 56.287 -0.006 0.000 0.943 57 K CB -0.108 32.296 32.500 -0.160 0.000 0.950 57 K HN 0.372 nan 8.250 nan 0.000 0.485 58 P HA 0.108 nan 4.420 nan 0.000 0.279 58 P C -0.951 176.016 177.300 -0.555 0.000 1.252 58 P CA -0.692 62.104 63.100 -0.507 0.000 0.811 58 P CB 0.711 31.851 31.700 -0.933 0.000 1.035 59 L N 3.068 123.854 121.223 -0.729 0.000 2.302 59 L HA 0.312 4.652 4.340 0.001 0.000 0.285 59 L C -0.240 176.155 176.870 -0.791 0.000 1.090 59 L CA -0.286 53.998 54.840 -0.926 0.000 0.866 59 L CB -1.154 39.934 42.059 -1.619 0.000 1.244 59 L HN 0.174 nan 8.230 nan 0.000 0.435 60 I N 5.949 126.151 120.570 -0.614 0.000 2.322 60 I HA 0.142 4.312 4.170 0.001 0.000 0.292 60 I C -0.144 175.699 176.117 -0.457 0.000 1.060 60 I CA -0.115 60.901 61.300 -0.473 0.000 1.309 60 I CB 0.369 38.175 38.000 -0.324 0.000 1.415 60 I HN 0.378 nan 8.210 nan 0.000 0.492 61 L N 7.740 128.687 121.223 -0.459 0.000 2.352 61 L HA 0.273 4.613 4.340 0.001 0.000 0.272 61 L C 1.491 178.214 176.870 -0.246 0.000 1.109 61 L CA -0.565 54.029 54.840 -0.409 0.000 0.952 61 L CB 0.248 42.043 42.059 -0.441 0.000 1.314 61 L HN 0.719 nan 8.230 nan 0.000 0.427 62 R N 0.804 121.187 120.500 -0.195 0.000 2.171 62 R HA -0.185 4.155 4.340 0.001 0.000 0.226 62 R C 0.925 177.164 176.300 -0.101 0.000 1.113 62 R CA 1.798 57.820 56.100 -0.130 0.000 0.887 62 R CB -0.275 29.966 30.300 -0.098 0.000 0.830 62 R HN 0.369 nan 8.270 nan 0.000 0.432 63 D N -1.354 118.999 120.400 -0.078 0.000 2.449 63 D HA 0.186 4.827 4.640 0.001 0.000 0.210 63 D C -0.502 175.775 176.300 -0.038 0.000 1.094 63 D CA -0.012 53.957 54.000 -0.052 0.000 0.846 63 D CB 0.486 41.262 40.800 -0.039 0.000 1.003 63 D HN 0.158 nan 8.370 nan 0.000 0.504 64 c N 1.805 120.379 118.600 -0.044 0.000 2.295 64 c HA 0.446 5.016 4.570 0.001 0.000 0.331 64 c C 0.937 175.013 174.090 -0.023 0.000 1.280 64 c CA -0.875 55.449 56.329 -0.008 0.000 1.746 64 c CB 0.517 43.052 42.510 0.040 0.000 2.328 64 c HN 0.297 nan 8.230 nan 0.000 0.521 65 S N 2.993 118.696 115.700 0.005 0.000 2.580 65 S HA 0.143 4.614 4.470 0.001 0.000 0.266 65 S C 1.139 175.771 174.600 0.053 0.000 1.354 65 S CA -0.427 57.787 58.200 0.023 0.000 1.008 65 S CB 0.537 63.780 63.200 0.071 0.000 0.898 65 S HN 0.554 nan 8.310 nan 0.000 0.555 66 V N 2.275 122.233 119.914 0.074 0.000 2.282 66 V HA -0.243 3.877 4.120 0.001 0.000 0.249 66 V C 2.969 179.111 176.094 0.081 0.000 1.057 66 V CA 2.508 64.872 62.300 0.108 0.000 1.032 66 V CB -1.950 29.899 31.823 0.044 0.000 0.645 66 V HN 1.032 nan 8.190 nan 0.000 0.447 67 A N 0.537 123.329 122.820 -0.048 0.000 1.842 67 A HA -0.179 4.141 4.320 0.001 0.000 0.217 67 A C 2.510 179.915 177.584 -0.299 0.000 1.206 67 A CA 2.324 54.068 52.037 -0.489 0.000 0.630 67 A CB -1.622 16.795 19.000 -0.971 0.000 0.839 67 A HN 0.557 nan 8.150 nan 0.000 0.447 68 G N -1.735 106.960 108.800 -0.176 0.000 2.547 68 G HA2 -0.360 3.601 3.960 0.001 0.000 0.221 68 G HA3 -0.360 3.601 3.960 0.001 0.000 0.221 68 G C 1.406 176.324 174.900 0.029 0.000 1.140 68 G CA 1.436 46.502 45.100 -0.055 0.000 0.760 68 G HN 0.786 nan 8.290 nan 0.000 0.583 69 W N 0.894 122.121 121.300 -0.122 0.000 2.436 69 W HA 0.175 4.835 4.660 0.000 0.000 0.284 69 W C 2.144 178.617 176.519 -0.078 0.000 1.225 69 W CA 0.583 57.866 57.345 -0.103 0.000 1.271 69 W CB -0.226 29.135 29.460 -0.165 0.000 1.114 69 W HN 0.111 nan 8.180 nan 0.000 0.559 70 L N 0.806 121.810 121.223 -0.365 0.000 1.973 70 L HA -0.095 4.246 4.340 0.001 0.000 0.208 70 L C 1.385 178.116 176.870 -0.230 0.000 1.073 70 L CA 1.073 55.607 54.840 -0.510 0.000 0.746 70 L CB -1.286 40.595 42.059 -0.295 0.000 0.891 70 L HN -0.116 nan 8.230 nan 0.000 0.433 71 L N -1.454 119.656 121.223 -0.188 0.000 2.453 71 L HA 0.315 4.656 4.340 0.001 0.000 0.261 71 L C 0.851 177.709 176.870 -0.020 0.000 1.179 71 L CA -0.408 54.353 54.840 -0.130 0.000 0.813 71 L CB -0.189 41.622 42.059 -0.413 0.000 1.110 71 L HN -0.009 nan 8.230 nan 0.000 0.466 72 G N 0.823 109.682 108.800 0.098 0.000 3.316 72 G HA2 -0.038 3.922 3.960 0.001 0.000 0.255 72 G HA3 -0.038 3.922 3.960 0.001 0.000 0.255 72 G C 0.261 175.291 174.900 0.217 0.000 0.880 72 G CA -0.357 44.814 45.100 0.118 0.000 1.956 72 G HN 0.705 nan 8.290 nan 0.000 0.634 73 N N 1.915 120.793 118.700 0.297 0.000 2.411 73 N HA 0.033 4.773 4.740 0.001 0.000 0.265 73 N C -1.088 174.489 175.510 0.110 0.000 1.266 73 N CA -1.242 51.967 53.050 0.264 0.000 0.889 73 N CB 1.602 40.259 38.487 0.283 0.000 1.069 73 N HN 0.008 nan 8.380 nan 0.000 0.476 74 P HA -0.133 nan 4.420 nan 0.000 0.214 74 P C 0.581 177.910 177.300 0.047 0.000 1.169 74 P CA 1.521 64.673 63.100 0.086 0.000 0.908 74 P CB 0.170 31.893 31.700 0.039 0.000 0.791 75 M N -0.059 119.550 119.600 0.016 0.000 3.561 75 M HA 0.201 4.681 4.480 0.001 0.000 0.230 75 M C -0.134 176.167 176.300 0.003 0.000 1.387 75 M CA -0.027 55.269 55.300 -0.007 0.000 1.570 75 M CB -1.132 31.457 32.600 -0.017 0.000 1.057 75 M HN 0.197 nan 8.290 nan 0.000 0.607 76 c N -1.902 116.707 118.600 0.014 0.000 2.959 76 c HA 0.566 5.136 4.570 0.001 0.000 0.327 76 c C -1.676 172.444 174.090 0.049 0.000 1.315 76 c CA -1.434 54.905 56.329 0.016 0.000 1.216 76 c CB 1.005 43.531 42.510 0.026 0.000 1.343 76 c HN 0.585 nan 8.230 nan 0.000 0.454 77 D N 0.252 120.688 120.400 0.061 0.000 2.350 77 D HA 0.529 5.169 4.640 0.001 0.000 0.238 77 D C 0.375 176.784 176.300 0.183 0.000 0.989 77 D CA -0.479 53.590 54.000 0.113 0.000 0.921 77 D CB 0.906 41.766 40.800 0.100 0.000 1.297 77 D HN 0.791 nan 8.370 nan 0.000 0.490 78 E N 0.654 120.983 120.200 0.215 0.000 2.419 78 E HA 0.009 4.359 4.350 0.001 0.000 0.190 78 E C 0.852 177.577 176.600 0.209 0.000 1.040 78 E CA -0.346 56.207 56.400 0.256 0.000 0.900 78 E CB -0.335 29.512 29.700 0.246 0.000 1.054 78 E HN 0.521 nan 8.360 nan 0.000 0.462 79 F N 3.047 123.021 119.950 0.041 0.000 2.141 79 F HA -0.196 4.332 4.527 0.001 0.000 0.300 79 F C 1.490 177.275 175.800 -0.025 0.000 1.079 79 F CA 1.319 59.323 58.000 0.007 0.000 1.264 79 F CB 0.065 39.056 39.000 -0.014 0.000 1.011 79 F HN 0.055 nan 8.300 nan 0.000 0.487 80 I N 1.264 121.849 120.570 0.026 0.000 2.212 80 I HA 0.176 4.346 4.170 0.001 0.000 0.285 80 I C -0.702 175.334 176.117 -0.135 0.000 1.116 80 I CA -0.636 60.573 61.300 -0.153 0.000 1.644 80 I CB -1.174 36.676 38.000 -0.250 0.000 1.485 80 I HN 0.099 nan 8.210 nan 0.000 0.728 81 N N 4.611 123.275 118.700 -0.059 0.000 2.456 81 N HA 0.596 5.336 4.740 0.001 0.000 0.296 81 N C -1.536 174.009 175.510 0.059 0.000 1.102 81 N CA -1.566 51.527 53.050 0.071 0.000 0.924 81 N CB 0.870 39.435 38.487 0.130 0.000 1.186 81 N HN 0.244 nan 8.380 nan 0.000 0.492 82 P HA 0.302 nan 4.420 nan 0.000 0.295 82 P C -0.934 176.547 177.300 0.301 0.000 1.274 82 P CA 0.352 63.634 63.100 0.305 0.000 0.943 82 P CB 1.431 33.300 31.700 0.282 0.000 1.462 83 E N 0.112 120.488 120.200 0.292 0.000 2.400 83 E HA 0.381 4.731 4.350 0.001 0.000 0.285 83 E C -2.075 174.652 176.600 0.213 0.000 1.005 83 E CA -0.729 55.728 56.400 0.095 0.000 0.816 83 E CB 1.370 31.108 29.700 0.064 0.000 1.220 83 E HN 0.055 nan 8.360 nan 0.000 0.426 84 W N 1.892 123.133 121.300 -0.099 0.000 2.988 84 W HA 0.557 5.217 4.660 0.000 0.000 0.355 84 W C -0.118 176.362 176.519 -0.066 0.000 1.233 84 W CA -0.118 57.151 57.345 -0.125 0.000 1.176 84 W CB 0.448 29.764 29.460 -0.240 0.000 1.477 84 W HN 0.330 nan 8.180 nan 0.000 0.582 85 S N -0.649 115.196 115.700 0.242 0.000 2.506 85 S HA 0.387 4.858 4.470 0.001 0.000 0.219 85 S C -0.211 174.617 174.600 0.381 0.000 1.031 85 S CA 0.716 59.049 58.200 0.222 0.000 0.911 85 S CB -0.297 63.066 63.200 0.272 0.000 0.812 85 S HN 1.052 nan 8.310 nan 0.000 0.497 86 Y N -1.411 118.996 120.300 0.178 0.000 2.851 86 Y HA 0.691 5.241 4.550 0.001 0.000 0.359 86 Y C -2.176 173.731 175.900 0.012 0.000 1.231 86 Y CA -1.853 56.304 58.100 0.096 0.000 1.106 86 Y CB 0.380 38.832 38.460 -0.014 0.000 1.409 86 Y HN -0.025 nan 8.280 nan 0.000 0.454 87 I N 1.829 122.250 120.570 -0.248 0.000 2.647 87 I HA 0.605 4.776 4.170 0.001 0.000 0.295 87 I C -1.216 174.663 176.117 -0.397 0.000 1.078 87 I CA -1.298 59.713 61.300 -0.482 0.000 1.048 87 I CB 2.362 40.117 38.000 -0.409 0.000 1.239 87 I HN 0.489 nan 8.210 nan 0.000 0.421 88 V N 4.652 124.297 119.914 -0.449 0.000 2.350 88 V HA 0.372 4.492 4.120 0.001 0.000 0.285 88 V C -0.084 175.853 176.094 -0.262 0.000 1.014 88 V CA -0.607 61.513 62.300 -0.299 0.000 0.831 88 V CB 1.160 32.821 31.823 -0.270 0.000 1.000 88 V HN 0.690 nan 8.190 nan 0.000 0.433 89 E N 3.137 123.221 120.200 -0.194 0.000 2.250 89 E HA 0.485 4.835 4.350 0.001 0.000 0.265 89 E C -0.373 176.158 176.600 -0.114 0.000 1.033 89 E CA -0.795 55.513 56.400 -0.153 0.000 0.888 89 E CB 1.848 31.471 29.700 -0.128 0.000 1.151 89 E HN 0.540 nan 8.360 nan 0.000 0.412 90 K N 0.072 120.418 120.400 -0.090 0.000 2.179 90 K HA 0.302 4.622 4.320 0.001 0.000 0.238 90 K C 0.760 177.330 176.600 -0.049 0.000 1.033 90 K CA -0.154 56.094 56.287 -0.065 0.000 0.926 90 K CB 0.658 33.125 32.500 -0.055 0.000 1.151 90 K HN 0.514 nan 8.250 nan 0.000 0.492 91 A N 0.925 123.724 122.820 -0.036 0.000 1.929 91 A HA -0.056 4.264 4.320 0.001 0.000 0.216 91 A C 0.533 178.107 177.584 -0.017 0.000 1.176 91 A CA 1.202 53.225 52.037 -0.024 0.000 0.628 91 A CB -0.080 18.911 19.000 -0.015 0.000 0.816 91 A HN 0.625 nan 8.150 nan 0.000 0.444 92 N N 0.617 119.307 118.700 -0.017 0.000 2.723 92 N HA 0.217 4.958 4.740 0.001 0.000 0.290 92 N C -3.053 172.450 175.510 -0.011 0.000 1.882 92 N CA -0.978 52.066 53.050 -0.009 0.000 0.851 92 N CB 0.761 39.244 38.487 -0.006 0.000 1.234 92 N HN 0.221 nan 8.380 nan 0.000 0.491 93 P HA 0.014 nan 4.420 nan 0.000 0.257 93 P C 1.388 178.684 177.300 -0.006 0.000 1.227 93 P CA -0.062 63.028 63.100 -0.017 0.000 0.981 93 P CB 0.827 32.517 31.700 -0.018 0.000 1.044 94 V N 2.748 122.657 119.914 -0.009 0.000 2.527 94 V HA -0.241 3.879 4.120 0.001 0.000 0.255 94 V C 0.738 176.837 176.094 0.007 0.000 1.081 94 V CA 1.823 64.121 62.300 -0.003 0.000 1.092 94 V CB -0.915 30.902 31.823 -0.009 0.000 0.673 94 V HN 0.582 nan 8.190 nan 0.000 0.470 95 N N -0.696 118.011 118.700 0.011 0.000 2.258 95 N HA 0.556 5.297 4.740 0.001 0.000 0.299 95 N C -1.101 174.433 175.510 0.040 0.000 1.047 95 N CA -0.717 52.350 53.050 0.029 0.000 0.814 95 N CB 1.405 39.912 38.487 0.032 0.000 1.413 95 N HN 0.039 nan 8.380 nan 0.000 0.478 96 L N 0.699 121.963 121.223 0.069 0.000 2.513 96 L HA 0.100 4.440 4.340 0.001 0.000 0.272 96 L C 1.707 178.735 176.870 0.264 0.000 1.187 96 L CA -0.627 54.360 54.840 0.246 0.000 0.895 96 L CB -0.467 41.701 42.059 0.181 0.000 1.147 96 L HN 0.781 nan 8.230 nan 0.000 0.483 97 c N 1.626 120.389 118.600 0.270 0.000 2.388 97 c HA -0.212 4.359 4.570 0.001 0.000 0.277 97 c C 1.241 175.427 174.090 0.159 0.000 1.210 97 c CA 0.140 56.517 56.329 0.079 0.000 1.743 97 c CB -1.056 41.367 42.510 -0.144 0.000 2.047 97 c HN 0.733 nan 8.230 nan 0.000 0.458 98 Y N 3.869 124.251 120.300 0.138 0.000 2.477 98 Y HA 0.446 4.997 4.550 0.001 0.000 0.349 98 Y C -2.271 173.776 175.900 0.245 0.000 0.977 98 Y CA -2.774 55.436 58.100 0.184 0.000 1.214 98 Y CB 0.100 38.682 38.460 0.202 0.000 1.124 98 Y HN 0.201 nan 8.280 nan 0.000 0.521 99 P HA -0.061 nan 4.420 nan 0.000 0.258 99 P C -0.027 177.345 177.300 0.120 0.000 1.136 99 P CA 1.158 64.236 63.100 -0.036 0.000 0.761 99 P CB 0.220 31.817 31.700 -0.171 0.000 0.724 100 G N 1.425 110.315 108.800 0.149 0.000 2.554 100 G HA2 0.546 4.507 3.960 0.001 0.000 0.306 100 G HA3 0.546 4.507 3.960 0.001 0.000 0.306 100 G C -1.999 172.969 174.900 0.114 0.000 1.320 100 G CA -0.322 44.899 45.100 0.201 0.000 0.800 100 G HN 0.470 nan 8.290 nan 0.000 0.481 101 D N -1.667 118.804 120.400 0.118 0.000 2.655 101 D HA 0.635 5.275 4.640 0.001 0.000 0.229 101 D C -1.987 174.327 176.300 0.024 0.000 1.229 101 D CA -0.485 53.550 54.000 0.057 0.000 0.807 101 D CB 2.195 43.014 40.800 0.031 0.000 1.514 101 D HN 0.206 nan 8.370 nan 0.000 0.444 102 F N 2.038 121.919 119.950 -0.115 0.000 2.467 102 F HA 0.368 4.895 4.527 0.001 0.000 0.336 102 F C 0.225 176.002 175.800 -0.039 0.000 1.123 102 F CA -0.963 56.946 58.000 -0.151 0.000 0.964 102 F CB 1.383 40.194 39.000 -0.315 0.000 1.136 102 F HN 0.259 nan 8.300 nan 0.000 0.447 103 N N 4.393 123.077 118.700 -0.026 0.000 2.416 103 N HA 0.057 4.797 4.740 0.001 0.000 0.271 103 N C -0.763 174.999 175.510 0.420 0.000 1.245 103 N CA 0.551 53.663 53.050 0.102 0.000 0.940 103 N CB -0.002 38.445 38.487 -0.067 0.000 1.175 103 N HN 0.538 nan 8.380 nan 0.000 0.483 104 D N 2.181 122.813 120.400 0.387 0.000 2.746 104 D HA -0.259 4.382 4.640 0.001 0.000 0.236 104 D C 0.329 176.923 176.300 0.490 0.000 1.129 104 D CA 0.292 54.560 54.000 0.446 0.000 0.691 104 D CB -1.415 39.710 40.800 0.542 0.000 1.077 104 D HN 0.569 nan 8.370 nan 0.000 0.432 105 Y N 0.711 121.148 120.300 0.228 0.000 2.181 105 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 105 Y C 1.905 177.757 175.900 -0.079 0.000 1.179 105 Y CA 2.511 60.595 58.100 -0.026 0.000 1.179 105 Y CB -0.075 38.360 38.460 -0.043 0.000 0.973 105 Y HN 0.155 nan 8.280 nan 0.000 0.519 106 E N 0.268 120.480 120.200 0.021 0.000 1.997 106 E HA -0.186 4.164 4.350 0.001 0.000 0.201 106 E C 2.149 178.739 176.600 -0.017 0.000 1.011 106 E CA 1.679 58.036 56.400 -0.072 0.000 0.847 106 E CB -0.505 29.188 29.700 -0.012 0.000 0.787 106 E HN 0.308 nan 8.360 nan 0.000 0.472 107 E N 0.084 120.343 120.200 0.098 0.000 2.284 107 E HA -0.204 4.146 4.350 0.001 0.000 0.200 107 E C 1.987 178.601 176.600 0.024 0.000 1.008 107 E CA 0.530 57.017 56.400 0.144 0.000 0.829 107 E CB -0.185 29.690 29.700 0.291 0.000 0.744 107 E HN 0.115 nan 8.360 nan 0.000 0.491 108 L N 1.205 122.321 121.223 -0.178 0.000 2.044 108 L HA -0.113 4.227 4.340 0.001 0.000 0.205 108 L C 1.896 178.556 176.870 -0.349 0.000 1.075 108 L CA 1.796 56.253 54.840 -0.639 0.000 0.747 108 L CB -0.232 41.241 42.059 -0.977 0.000 0.903 108 L HN -0.115 nan 8.230 nan 0.000 0.435 109 K N -1.523 118.732 120.400 -0.241 0.000 2.097 109 K HA -0.214 4.106 4.320 0.001 0.000 0.205 109 K C 2.161 178.710 176.600 -0.085 0.000 1.050 109 K CA 1.521 57.697 56.287 -0.185 0.000 0.938 109 K CB -0.388 31.948 32.500 -0.273 0.000 0.718 109 K HN 0.382 nan 8.250 nan 0.000 0.442 110 H N 0.308 119.302 119.070 -0.127 0.000 2.421 110 H HA -0.024 4.532 4.556 0.001 0.000 0.298 110 H C 1.369 176.666 175.328 -0.052 0.000 1.087 110 H CA 1.048 57.055 56.048 -0.068 0.000 1.330 110 H CB 0.163 29.900 29.762 -0.041 0.000 1.388 110 H HN -0.023 nan 8.280 nan 0.000 0.526 111 L N 0.055 121.268 121.223 -0.017 0.000 2.612 111 L HA 0.107 4.447 4.340 0.001 0.000 0.230 111 L C 0.883 177.707 176.870 -0.076 0.000 1.140 111 L CA 0.407 55.216 54.840 -0.052 0.000 0.896 111 L CB 0.194 42.230 42.059 -0.038 0.000 1.065 111 L HN 0.339 nan 8.230 nan 0.000 0.447 112 L N -2.386 118.795 121.223 -0.069 0.000 2.701 112 L HA 0.073 4.413 4.340 0.001 0.000 0.238 112 L C 2.320 179.265 176.870 0.125 0.000 1.106 112 L CA 0.691 55.551 54.840 0.034 0.000 0.898 112 L CB -0.007 42.079 42.059 0.046 0.000 1.188 112 L HN 0.346 nan 8.230 nan 0.000 0.508 113 S N 1.134 116.827 115.700 -0.012 0.000 2.381 113 S HA -0.269 4.201 4.470 0.001 0.000 0.230 113 S C 1.174 175.820 174.600 0.077 0.000 1.052 113 S CA 1.074 59.275 58.200 0.001 0.000 1.068 113 S CB -0.241 62.842 63.200 -0.195 0.000 0.918 113 S HN 0.541 nan 8.310 nan 0.000 0.448 114 R N 0.001 120.429 120.500 -0.121 0.000 2.522 114 R HA 0.571 4.912 4.340 0.001 0.000 0.283 114 R C -2.062 173.954 176.300 -0.474 0.000 1.074 114 R CA -0.721 55.201 56.100 -0.297 0.000 0.925 114 R CB 1.069 31.280 30.300 -0.147 0.000 1.205 114 R HN 0.272 nan 8.270 nan 0.000 0.436 115 I N 4.235 124.276 120.570 -0.882 0.000 2.466 115 I HA 0.147 4.318 4.170 0.001 0.000 0.289 115 I C 0.600 176.402 176.117 -0.524 0.000 1.026 115 I CA -0.788 60.059 61.300 -0.755 0.000 1.078 115 I CB 1.795 39.106 38.000 -1.149 0.000 1.249 115 I HN 0.774 nan 8.210 nan 0.000 0.429 116 N N 4.928 123.481 118.700 -0.245 0.000 2.051 116 N HA -0.103 4.637 4.740 0.001 0.000 0.192 116 N C 0.375 175.887 175.510 0.004 0.000 1.049 116 N CA 1.712 54.703 53.050 -0.100 0.000 0.845 116 N CB 0.244 38.713 38.487 -0.030 0.000 1.031 116 N HN 0.688 nan 8.380 nan 0.000 0.425 117 H N -1.997 117.042 119.070 -0.050 0.000 2.821 117 H HA 0.387 4.944 4.556 0.001 0.000 0.373 117 H C -1.643 173.780 175.328 0.157 0.000 1.165 117 H CA -0.736 55.337 56.048 0.041 0.000 1.154 117 H CB 1.417 31.210 29.762 0.051 0.000 1.765 117 H HN 0.085 nan 8.280 nan 0.000 0.549 118 F N 1.936 121.370 119.950 -0.862 0.000 2.665 118 F HA 0.345 4.872 4.527 0.000 0.000 0.308 118 F C -1.741 173.835 175.800 -0.373 0.000 1.112 118 F CA -0.388 57.363 58.000 -0.415 0.000 0.972 118 F CB 1.920 40.874 39.000 -0.077 0.000 1.295 118 F HN 0.694 nan 8.300 nan 0.000 0.440 119 E N 4.660 124.427 120.200 -0.720 0.000 2.481 119 E HA 0.175 4.525 4.350 0.001 0.000 0.301 119 E C -1.931 174.561 176.600 -0.179 0.000 0.948 119 E CA -0.803 55.425 56.400 -0.287 0.000 0.804 119 E CB 1.517 31.168 29.700 -0.082 0.000 1.265 119 E HN 0.694 nan 8.360 nan 0.000 0.406 120 K N 4.990 125.401 120.400 0.019 0.000 2.379 120 K HA 0.256 4.577 4.320 0.001 0.000 0.284 120 K C -0.729 175.894 176.600 0.037 0.000 1.044 120 K CA -0.151 56.151 56.287 0.024 0.000 0.974 120 K CB 0.549 33.127 32.500 0.130 0.000 0.962 120 K HN 0.368 nan 8.250 nan 0.000 0.474 121 I N 4.155 124.716 120.570 -0.015 0.000 2.533 121 I HA 0.091 4.261 4.170 0.001 0.000 0.290 121 I C -0.647 175.458 176.117 -0.021 0.000 1.056 121 I CA -0.609 60.715 61.300 0.042 0.000 1.057 121 I CB 1.977 39.989 38.000 0.020 0.000 1.240 121 I HN 0.782 nan 8.210 nan 0.000 0.423 122 Q N 4.820 124.554 119.800 -0.109 0.000 2.262 122 Q HA 0.061 4.401 4.340 0.001 0.000 0.272 122 Q C 0.250 176.075 176.000 -0.291 0.000 1.076 122 Q CA 0.106 55.591 55.803 -0.531 0.000 0.905 122 Q CB 1.014 29.418 28.738 -0.558 0.000 1.182 122 Q HN 0.606 nan 8.270 nan 0.000 0.390 123 I N 5.259 125.628 120.570 -0.334 0.000 2.339 123 I HA 0.006 4.176 4.170 0.001 0.000 0.245 123 I C 0.708 176.720 176.117 -0.174 0.000 1.096 123 I CA 1.107 62.232 61.300 -0.292 0.000 1.408 123 I CB 0.374 38.115 38.000 -0.432 0.000 1.092 123 I HN 0.669 nan 8.210 nan 0.000 0.423 124 I N -5.579 114.891 120.570 -0.167 0.000 3.467 124 I HA 0.441 4.611 4.170 0.001 0.000 0.314 124 I C 1.188 177.262 176.117 -0.071 0.000 1.177 124 I CA -0.424 60.816 61.300 -0.101 0.000 0.943 124 I CB 1.456 39.391 38.000 -0.109 0.000 1.338 124 I HN -0.067 nan 8.210 nan 0.000 0.482 125 S N 0.177 115.964 115.700 0.145 0.000 1.971 125 S HA -0.302 4.168 4.470 0.001 0.000 0.213 125 S C 1.001 175.620 174.600 0.030 0.000 1.054 125 S CA 2.016 60.259 58.200 0.072 0.000 1.702 125 S CB -2.158 61.051 63.200 0.015 0.000 2.322 125 S HN 1.134 nan 8.310 nan 0.000 0.569 126 S N 0.792 116.422 115.700 -0.118 0.000 3.544 126 S HA 0.393 4.863 4.470 0.001 0.000 0.227 126 S C -0.641 173.642 174.600 -0.528 0.000 1.387 126 S CA -0.423 57.603 58.200 -0.290 0.000 1.182 126 S CB -1.062 61.932 63.200 -0.343 0.000 1.243 126 S HN 0.579 nan 8.310 nan 0.000 0.467 127 W N 1.007 122.298 121.300 -0.016 0.000 2.517 127 W HA 0.417 5.077 4.660 0.001 0.000 0.301 127 W C 0.905 177.393 176.519 -0.052 0.000 1.002 127 W CA -0.837 56.523 57.345 0.025 0.000 1.415 127 W CB 0.838 30.321 29.460 0.038 0.000 1.275 127 W HN 0.352 nan 8.180 nan 0.000 0.413 128 S N -0.731 114.992 115.700 0.038 0.000 2.486 128 S HA -0.064 4.406 4.470 0.001 0.000 0.220 128 S C 1.450 175.952 174.600 -0.165 0.000 1.011 128 S CA 0.793 58.954 58.200 -0.066 0.000 0.921 128 S CB 0.066 63.211 63.200 -0.092 0.000 0.785 128 S HN 0.341 nan 8.310 nan 0.000 0.517 129 S N 0.183 115.637 115.700 -0.409 0.000 2.578 129 S HA 0.329 4.799 4.470 0.001 0.000 0.228 129 S C -0.157 174.038 174.600 -0.675 0.000 1.022 129 S CA -0.691 57.154 58.200 -0.591 0.000 0.967 129 S CB -0.232 62.523 63.200 -0.741 0.000 0.914 129 S HN 0.658 nan 8.310 nan 0.000 0.515 130 H N 1.001 120.026 119.070 -0.074 0.000 2.747 130 H HA 0.657 5.213 4.556 0.001 0.000 0.371 130 H C -1.161 174.127 175.328 -0.067 0.000 1.161 130 H CA -0.942 55.041 56.048 -0.108 0.000 1.167 130 H CB 0.855 30.457 29.762 -0.267 0.000 1.732 130 H HN 0.208 nan 8.280 nan 0.000 0.544 131 E N 0.853 121.059 120.200 0.010 0.000 2.146 131 E HA 0.420 4.771 4.350 0.001 0.000 0.282 131 E C -0.059 176.417 176.600 -0.206 0.000 0.989 131 E CA -0.655 55.695 56.400 -0.084 0.000 0.799 131 E CB 1.605 31.237 29.700 -0.113 0.000 1.088 131 E HN 0.765 nan 8.360 nan 0.000 0.397 132 A N 4.241 126.946 122.820 -0.191 0.000 2.251 132 A HA 0.093 4.413 4.320 0.001 0.000 0.209 132 A C 0.558 178.000 177.584 -0.236 0.000 1.187 132 A CA -0.240 51.604 52.037 -0.322 0.000 0.823 132 A CB -0.565 18.322 19.000 -0.189 0.000 0.846 132 A HN 0.735 nan 8.150 nan 0.000 0.486 133 L N -1.214 119.899 121.223 -0.184 0.000 3.362 133 L HA -0.217 4.123 4.340 0.001 0.000 0.551 133 L C 0.742 177.372 176.870 -0.400 0.000 1.003 133 L CA 0.860 55.553 54.840 -0.246 0.000 1.186 133 L CB -1.378 40.558 42.059 -0.205 0.000 1.013 133 L HN 0.539 nan 8.230 nan 0.000 0.600 134 G N 1.951 110.467 108.800 -0.472 0.000 3.669 134 G HA2 0.291 4.251 3.960 0.001 0.000 0.230 134 G HA3 0.291 4.251 3.960 0.001 0.000 0.230 134 G C -0.681 173.893 174.900 -0.543 0.000 2.671 134 G CA -0.215 44.416 45.100 -0.782 0.000 0.975 134 G HN 0.363 nan 8.290 nan 0.000 0.448 135 V N 0.425 120.129 119.914 -0.350 0.000 2.732 135 V HA 0.871 4.991 4.120 0.001 0.000 0.310 135 V C 0.437 176.520 176.094 -0.018 0.000 1.053 135 V CA -0.303 61.946 62.300 -0.086 0.000 0.957 135 V CB 1.920 33.711 31.823 -0.054 0.000 1.018 135 V HN 0.456 nan 8.190 nan 0.000 0.452 136 S N 0.807 116.597 115.700 0.150 0.000 2.648 136 S HA 0.379 4.849 4.470 0.001 0.000 0.305 136 S C 1.061 175.748 174.600 0.145 0.000 1.094 136 S CA 0.063 58.378 58.200 0.191 0.000 0.983 136 S CB 1.900 65.310 63.200 0.349 0.000 1.101 136 S HN 0.925 nan 8.310 nan 0.000 0.514 137 S N 1.882 117.668 115.700 0.143 0.000 2.489 137 S HA 0.084 4.554 4.470 0.001 0.000 0.228 137 S C 1.722 176.391 174.600 0.116 0.000 0.995 137 S CA 0.564 58.828 58.200 0.106 0.000 0.934 137 S CB -0.439 62.813 63.200 0.087 0.000 0.771 137 S HN 0.819 nan 8.310 nan 0.000 0.522 138 A N 0.376 123.304 122.820 0.181 0.000 2.014 138 A HA 0.158 4.479 4.320 0.001 0.000 0.218 138 A C 1.177 178.817 177.584 0.093 0.000 1.163 138 A CA 0.641 52.777 52.037 0.165 0.000 0.652 138 A CB -0.654 18.521 19.000 0.292 0.000 0.808 138 A HN 0.641 nan 8.150 nan 0.000 0.449 139 c N 1.255 119.901 118.600 0.076 0.000 2.621 139 c HA 0.391 4.961 4.570 0.001 0.000 0.272 139 c C -2.590 171.516 174.090 0.026 0.000 1.119 139 c CA -1.493 54.816 56.329 -0.033 0.000 1.593 139 c CB 0.368 42.751 42.510 -0.211 0.000 1.749 139 c HN 0.379 nan 8.230 nan 0.000 0.420 140 P HA 0.015 nan 4.420 nan 0.000 0.231 140 P C 0.796 178.143 177.300 0.077 0.000 1.811 140 P CA 0.255 63.390 63.100 0.058 0.000 1.051 140 P CB -0.014 31.702 31.700 0.027 0.000 1.951 141 Y N 3.249 123.544 120.300 -0.008 0.000 2.065 141 Y HA -0.278 4.272 4.550 0.001 0.000 0.251 141 Y C 0.472 176.373 175.900 0.001 0.000 1.258 141 Y CA 2.061 60.161 58.100 -0.001 0.000 1.070 141 Y CB -0.332 38.138 38.460 0.017 0.000 0.880 141 Y HN 0.349 nan 8.280 nan 0.000 0.509 142 Q N -1.299 118.404 119.800 -0.163 0.000 2.759 142 Q HA 0.360 4.700 4.340 0.001 0.000 0.225 142 Q C 0.329 176.295 176.000 -0.058 0.000 0.823 142 Q CA 0.072 55.740 55.803 -0.225 0.000 0.828 142 Q CB 1.240 29.741 28.738 -0.394 0.000 1.425 142 Q HN 0.693 nan 8.270 nan 0.000 0.449 143 G N 2.951 111.733 108.800 -0.031 0.000 2.698 143 G HA2 -0.416 3.544 3.960 0.001 0.000 0.337 143 G HA3 -0.416 3.544 3.960 0.001 0.000 0.337 143 G C -0.129 174.793 174.900 0.035 0.000 1.196 143 G CA 0.321 45.421 45.100 0.001 0.000 0.965 143 G HN 0.565 nan 8.290 nan 0.000 0.550 144 K N 2.121 122.547 120.400 0.044 0.000 2.296 144 K HA 0.114 4.435 4.320 0.001 0.000 0.247 144 K C 1.170 177.830 176.600 0.100 0.000 1.301 144 K CA 0.597 56.922 56.287 0.064 0.000 1.281 144 K CB -0.461 32.082 32.500 0.071 0.000 0.738 144 K HN 0.894 nan 8.250 nan 0.000 0.524 145 S N 1.501 117.247 115.700 0.076 0.000 2.584 145 S HA 0.199 4.669 4.470 0.001 0.000 0.270 145 S C 0.537 175.198 174.600 0.102 0.000 1.346 145 S CA -0.032 58.223 58.200 0.091 0.000 1.018 145 S CB 1.808 65.050 63.200 0.070 0.000 0.899 145 S HN 0.600 nan 8.310 nan 0.000 0.542 146 S N 1.541 117.316 115.700 0.126 0.000 4.297 146 S HA 0.795 5.265 4.470 0.001 0.000 0.226 146 S C -1.348 173.371 174.600 0.199 0.000 1.134 146 S CA -0.360 57.914 58.200 0.124 0.000 1.591 146 S CB 0.086 63.344 63.200 0.097 0.000 1.393 146 S HN 1.469 nan 8.310 nan 0.000 0.727 147 F N -0.042 119.879 119.950 -0.048 0.000 2.843 147 F HA 0.420 4.948 4.527 0.001 0.000 0.323 147 F C -1.982 173.772 175.800 -0.077 0.000 1.142 147 F CA -1.216 56.717 58.000 -0.112 0.000 0.925 147 F CB 0.123 39.132 39.000 0.014 0.000 1.277 147 F HN 0.573 nan 8.300 nan 0.000 0.446 148 F N 4.909 124.356 119.950 -0.839 0.000 2.500 148 F HA -0.000 4.527 4.527 0.001 0.000 0.409 148 F C 1.527 177.295 175.800 -0.052 0.000 0.982 148 F CA 0.554 58.275 58.000 -0.466 0.000 1.163 148 F CB 0.225 38.858 39.000 -0.611 0.000 0.942 148 F HN 0.435 nan 8.300 nan 0.000 0.535 149 R N 1.916 122.510 120.500 0.157 0.000 2.075 149 R HA -0.136 4.204 4.340 0.001 0.000 0.232 149 R C 1.493 177.921 176.300 0.212 0.000 1.126 149 R CA 1.368 57.550 56.100 0.136 0.000 0.963 149 R CB -0.221 30.096 30.300 0.027 0.000 0.858 149 R HN 0.566 nan 8.270 nan 0.000 0.435 150 N N 0.230 119.036 118.700 0.177 0.000 2.521 150 N HA -0.021 4.719 4.740 0.001 0.000 0.188 150 N C -0.308 175.412 175.510 0.351 0.000 1.146 150 N CA 0.462 53.660 53.050 0.246 0.000 0.893 150 N CB 0.733 39.267 38.487 0.078 0.000 0.975 150 N HN -0.014 nan 8.380 nan 0.000 0.451 151 V N 0.725 120.853 119.914 0.358 0.000 2.777 151 V HA 0.317 4.438 4.120 0.001 0.000 0.306 151 V C -1.238 175.121 176.094 0.442 0.000 1.112 151 V CA -0.734 61.787 62.300 0.369 0.000 0.917 151 V CB 2.249 34.304 31.823 0.387 0.000 1.018 151 V HN -0.227 nan 8.190 nan 0.000 0.426 152 V N 5.478 125.513 119.914 0.202 0.000 2.427 152 V HA 0.448 4.568 4.120 0.001 0.000 0.286 152 V C -0.461 175.537 176.094 -0.160 0.000 1.034 152 V CA -0.711 61.602 62.300 0.021 0.000 0.893 152 V CB 1.582 33.321 31.823 -0.141 0.000 0.982 152 V HN 0.902 nan 8.190 nan 0.000 0.452 153 W N 6.187 127.137 121.300 -0.585 0.000 2.358 153 W HA 0.506 5.167 4.660 0.001 0.000 0.307 153 W C -0.693 175.483 176.519 -0.572 0.000 1.203 153 W CA -1.645 55.285 57.345 -0.691 0.000 1.279 153 W CB 0.668 29.455 29.460 -1.122 0.000 1.264 153 W HN 0.454 nan 8.180 nan 0.000 0.474 154 L N 8.739 129.879 121.223 -0.139 0.000 2.259 154 L HA 0.253 4.593 4.340 0.001 0.000 0.288 154 L C 0.073 176.865 176.870 -0.129 0.000 1.051 154 L CA -0.715 53.947 54.840 -0.296 0.000 0.824 154 L CB 0.319 42.111 42.059 -0.444 0.000 1.206 154 L HN 0.214 nan 8.230 nan 0.000 0.429 155 I N 3.372 123.757 120.570 -0.309 0.000 2.783 155 I HA 0.192 4.362 4.170 0.001 0.000 0.312 155 I C 0.465 176.572 176.117 -0.018 0.000 0.988 155 I CA -0.379 60.721 61.300 -0.334 0.000 1.182 155 I CB 1.389 39.047 38.000 -0.569 0.000 1.368 155 I HN 0.502 nan 8.210 nan 0.000 0.511 156 K N 3.315 123.727 120.400 0.018 0.000 2.234 156 K HA 0.253 4.574 4.320 0.001 0.000 0.251 156 K C -0.535 176.088 176.600 0.039 0.000 1.011 156 K CA -0.367 56.010 56.287 0.151 0.000 0.889 156 K CB 0.583 33.155 32.500 0.119 0.000 1.011 156 K HN 0.397 nan 8.250 nan 0.000 0.505 157 K N 1.133 121.561 120.400 0.046 0.000 2.471 157 K HA 0.097 4.417 4.320 0.001 0.000 0.252 157 K C -0.589 176.003 176.600 -0.013 0.000 0.938 157 K CA -0.601 55.678 56.287 -0.015 0.000 0.796 157 K CB 1.044 33.515 32.500 -0.048 0.000 1.161 157 K HN 0.845 nan 8.250 nan 0.000 0.425 158 N N 0.831 119.517 118.700 -0.023 0.000 3.420 158 N HA -0.280 4.460 4.740 0.001 0.000 0.193 158 N C 0.051 175.560 175.510 -0.002 0.000 0.182 158 N CA 2.703 55.742 53.050 -0.017 0.000 2.553 158 N CB -0.907 37.567 38.487 -0.021 0.000 1.210 158 N HN 0.527 nan 8.380 nan 0.000 0.390 159 S N -2.003 113.704 115.700 0.012 0.000 3.004 159 S HA 0.186 4.657 4.470 0.001 0.000 0.244 159 S C -1.121 173.517 174.600 0.063 0.000 0.870 159 S CA 0.081 58.303 58.200 0.036 0.000 1.267 159 S CB 0.704 63.920 63.200 0.028 0.000 1.208 159 S HN 0.462 nan 8.310 nan 0.000 0.624 160 T N 1.345 115.931 114.554 0.053 0.000 2.767 160 T HA 0.550 4.900 4.350 0.001 0.000 0.284 160 T C -0.932 173.863 174.700 0.159 0.000 0.973 160 T CA -0.273 61.865 62.100 0.062 0.000 0.996 160 T CB 1.263 70.113 68.868 -0.029 0.000 0.927 160 T HN 0.290 nan 8.240 nan 0.000 0.456 161 Y N 4.083 124.451 120.300 0.114 0.000 2.517 161 Y HA 0.288 4.838 4.550 0.001 0.000 0.346 161 Y C -2.600 173.441 175.900 0.235 0.000 1.113 161 Y CA -2.129 56.119 58.100 0.248 0.000 1.295 161 Y CB 1.341 39.935 38.460 0.224 0.000 1.094 161 Y HN 0.492 nan 8.280 nan 0.000 0.608 162 P HA 0.112 nan 4.420 nan 0.000 0.275 162 P C -0.384 177.104 177.300 0.312 0.000 1.228 162 P CA -0.038 63.207 63.100 0.242 0.000 0.786 162 P CB 1.091 32.867 31.700 0.128 0.000 0.927 163 T N 3.077 117.781 114.554 0.250 0.000 2.778 163 T HA 0.070 4.420 4.350 0.001 0.000 0.282 163 T C 0.901 175.711 174.700 0.183 0.000 0.983 163 T CA 0.126 62.357 62.100 0.219 0.000 1.193 163 T CB -0.693 68.278 68.868 0.172 0.000 0.938 163 T HN 0.216 nan 8.240 nan 0.000 0.523 164 I N 3.607 124.287 120.570 0.184 0.000 2.556 164 I HA 0.099 4.269 4.170 0.001 0.000 0.284 164 I C 0.999 177.194 176.117 0.130 0.000 1.114 164 I CA 0.225 61.608 61.300 0.139 0.000 1.418 164 I CB 0.479 38.563 38.000 0.141 0.000 1.394 164 I HN 0.532 nan 8.210 nan 0.000 0.552 165 K N 6.576 127.039 120.400 0.105 0.000 2.961 165 K HA 0.324 4.645 4.320 0.001 0.000 0.187 165 K C -0.244 176.395 176.600 0.065 0.000 1.110 165 K CA -0.466 55.871 56.287 0.083 0.000 0.968 165 K CB 0.792 33.330 32.500 0.062 0.000 1.287 165 K HN 0.460 nan 8.250 nan 0.000 0.578 166 R N 0.559 121.113 120.500 0.090 0.000 2.532 166 R HA 0.449 4.789 4.340 0.001 0.000 0.272 166 R C -0.582 175.793 176.300 0.125 0.000 1.032 166 R CA -0.149 55.988 56.100 0.061 0.000 1.089 166 R CB 1.378 31.687 30.300 0.015 0.000 1.098 166 R HN 0.302 nan 8.270 nan 0.000 0.526 167 S N 1.468 117.235 115.700 0.112 0.000 2.547 167 S HA 0.381 4.851 4.470 0.001 0.000 0.270 167 S C -2.105 172.609 174.600 0.190 0.000 1.150 167 S CA -0.645 57.637 58.200 0.137 0.000 0.850 167 S CB 1.295 64.530 63.200 0.059 0.000 1.118 167 S HN 0.583 nan 8.310 nan 0.000 0.461 168 Y N 2.658 122.983 120.300 0.042 0.000 2.317 168 Y HA 0.438 4.988 4.550 0.001 0.000 0.329 168 Y C -0.693 175.221 175.900 0.025 0.000 1.101 168 Y CA -0.500 57.619 58.100 0.032 0.000 1.228 168 Y CB 0.960 39.456 38.460 0.060 0.000 1.123 168 Y HN 0.824 nan 8.280 nan 0.000 0.457 169 N N 3.666 122.262 118.700 -0.173 0.000 2.447 169 N HA -0.012 4.728 4.740 0.001 0.000 0.263 169 N C -0.446 174.914 175.510 -0.250 0.000 1.226 169 N CA 0.295 53.257 53.050 -0.147 0.000 0.906 169 N CB 0.290 38.677 38.487 -0.167 0.000 1.060 169 N HN 0.624 nan 8.380 nan 0.000 0.468 170 N N 0.681 119.413 118.700 0.054 0.000 2.518 170 N HA 0.102 4.842 4.740 0.001 0.000 0.266 170 N C -0.242 175.264 175.510 -0.006 0.000 1.196 170 N CA 0.090 53.212 53.050 0.121 0.000 0.947 170 N CB 0.530 39.146 38.487 0.214 0.000 1.098 170 N HN 0.534 nan 8.380 nan 0.000 0.450 171 T N -1.034 113.512 114.554 -0.014 0.000 3.337 171 T HA 0.318 4.669 4.350 0.001 0.000 0.299 171 T C -0.272 174.432 174.700 0.007 0.000 0.998 171 T CA -0.708 61.372 62.100 -0.034 0.000 0.948 171 T CB -0.867 67.942 68.868 -0.098 0.000 1.170 171 T HN 0.509 nan 8.240 nan 0.000 0.508 172 N N 1.110 119.836 118.700 0.043 0.000 2.531 172 N HA 0.296 5.037 4.740 0.001 0.000 0.290 172 N C 0.149 175.691 175.510 0.054 0.000 1.257 172 N CA -0.782 52.298 53.050 0.050 0.000 0.863 172 N CB 1.496 40.024 38.487 0.069 0.000 1.320 172 N HN 0.047 nan 8.380 nan 0.000 0.538 173 Q N 0.087 119.919 119.800 0.053 0.000 2.389 173 Q HA 0.039 4.380 4.340 0.001 0.000 0.204 173 Q C -0.494 175.546 176.000 0.067 0.000 0.944 173 Q CA 0.763 56.597 55.803 0.052 0.000 0.908 173 Q CB -0.008 28.754 28.738 0.041 0.000 1.002 173 Q HN 0.507 nan 8.270 nan 0.000 0.493 174 E N 1.779 122.029 120.200 0.083 0.000 2.398 174 E HA 0.046 4.396 4.350 0.001 0.000 0.263 174 E C -0.683 175.980 176.600 0.105 0.000 1.046 174 E CA -0.112 56.349 56.400 0.101 0.000 0.908 174 E CB 0.409 30.181 29.700 0.121 0.000 0.963 174 E HN 0.056 nan 8.360 nan 0.000 0.431 175 D N 0.695 121.162 120.400 0.111 0.000 2.362 175 D HA 0.237 4.877 4.640 0.001 0.000 0.238 175 D C -0.633 175.755 176.300 0.147 0.000 1.212 175 D CA -0.092 53.986 54.000 0.129 0.000 0.902 175 D CB 0.381 41.262 40.800 0.134 0.000 1.180 175 D HN 0.115 nan 8.370 nan 0.000 0.445 176 L N 1.466 122.794 121.223 0.174 0.000 2.439 176 L HA 0.370 4.710 4.340 0.001 0.000 0.270 176 L C -1.635 175.379 176.870 0.240 0.000 0.972 176 L CA -0.913 54.037 54.840 0.184 0.000 0.836 176 L CB 1.615 43.780 42.059 0.177 0.000 1.255 176 L HN 0.288 nan 8.230 nan 0.000 0.404 177 L N 6.399 127.782 121.223 0.267 0.000 2.367 177 L HA 0.721 5.061 4.340 0.001 0.000 0.275 177 L C -1.079 175.994 176.870 0.338 0.000 1.129 177 L CA 0.286 55.340 54.840 0.356 0.000 0.839 177 L CB 1.139 43.436 42.059 0.398 0.000 1.133 177 L HN 0.463 nan 8.230 nan 0.000 0.453 178 V N 6.149 126.316 119.914 0.422 0.000 2.709 178 V HA 0.536 4.657 4.120 0.001 0.000 0.308 178 V C -0.350 176.067 176.094 0.537 0.000 1.062 178 V CA -0.633 61.942 62.300 0.458 0.000 0.901 178 V CB 1.667 33.819 31.823 0.549 0.000 1.003 178 V HN 0.677 nan 8.190 nan 0.000 0.425 179 L N 4.028 125.551 121.223 0.499 0.000 2.401 179 L HA 0.833 5.173 4.340 0.001 0.000 0.266 179 L C -0.840 176.376 176.870 0.576 0.000 0.991 179 L CA -0.312 54.735 54.840 0.344 0.000 0.818 179 L CB 2.120 44.369 42.059 0.316 0.000 1.321 179 L HN 0.919 nan 8.230 nan 0.000 0.413 180 W N 1.267 122.797 121.300 0.383 0.000 2.961 180 W HA 0.922 5.583 4.660 0.000 0.000 0.368 180 W C -0.617 176.073 176.519 0.285 0.000 1.213 180 W CA -0.881 56.698 57.345 0.389 0.000 1.173 180 W CB 1.103 30.857 29.460 0.489 0.000 1.487 180 W HN 0.618 nan 8.180 nan 0.000 0.585 181 G N 0.260 109.319 108.800 0.431 0.000 2.788 181 G HA2 0.764 4.724 3.960 0.001 0.000 0.293 181 G HA3 0.764 4.724 3.960 0.001 0.000 0.293 181 G C -2.322 172.658 174.900 0.134 0.000 1.392 181 G CA -0.967 44.074 45.100 -0.097 0.000 0.810 181 G HN 0.514 nan 8.290 nan 0.000 0.508 182 I N 0.201 120.708 120.570 -0.104 0.000 2.722 182 I HA 0.324 4.495 4.170 0.001 0.000 0.292 182 I C -1.174 174.837 176.117 -0.177 0.000 1.267 182 I CA -0.701 60.565 61.300 -0.057 0.000 1.036 182 I CB 1.948 39.973 38.000 0.043 0.000 1.281 182 I HN 0.670 nan 8.210 nan 0.000 0.423 183 H N 5.724 124.614 119.070 -0.300 0.000 2.472 183 H HA 0.458 5.014 4.556 0.001 0.000 0.338 183 H C -0.983 174.157 175.328 -0.314 0.000 1.133 183 H CA -0.457 55.472 56.048 -0.198 0.000 1.216 183 H CB 1.315 31.091 29.762 0.023 0.000 1.497 183 H HN 0.498 nan 8.280 nan 0.000 0.500 184 H N 5.573 124.405 119.070 -0.396 0.000 2.632 184 H HA 0.186 4.742 4.556 0.001 0.000 0.258 184 H C -2.495 172.578 175.328 -0.424 0.000 1.278 184 H CA -1.862 54.017 56.048 -0.282 0.000 1.352 184 H CB 0.966 30.656 29.762 -0.121 0.000 1.418 184 H HN 0.471 nan 8.280 nan 0.000 0.513 185 P HA -0.065 nan 4.420 nan 0.000 0.267 185 P C 0.902 178.238 177.300 0.059 0.000 1.209 185 P CA 0.104 63.197 63.100 -0.012 0.000 0.763 185 P CB 1.229 33.060 31.700 0.219 0.000 0.816 186 N N 3.005 121.762 118.700 0.094 0.000 2.272 186 N HA -0.170 4.571 4.740 0.001 0.000 0.185 186 N C 0.207 175.760 175.510 0.072 0.000 1.014 186 N CA 1.336 54.433 53.050 0.078 0.000 0.870 186 N CB 0.020 38.561 38.487 0.089 0.000 0.975 186 N HN 0.418 nan 8.380 nan 0.000 0.433 187 D N -2.096 118.356 120.400 0.086 0.000 2.533 187 D HA 0.362 5.002 4.640 0.001 0.000 0.247 187 D C 0.687 177.030 176.300 0.072 0.000 1.056 187 D CA -0.292 53.750 54.000 0.070 0.000 1.054 187 D CB 1.056 41.895 40.800 0.063 0.000 1.400 187 D HN 0.069 nan 8.370 nan 0.000 0.533 188 A N 0.580 123.434 122.820 0.058 0.000 1.834 188 A HA 0.007 4.327 4.320 0.001 0.000 0.216 188 A C 2.046 179.667 177.584 0.062 0.000 1.203 188 A CA 2.717 54.787 52.037 0.055 0.000 0.621 188 A CB -1.347 17.678 19.000 0.042 0.000 0.841 188 A HN 0.687 nan 8.150 nan 0.000 0.446 189 A N -0.942 121.911 122.820 0.055 0.000 2.216 189 A HA 0.012 4.332 4.320 0.001 0.000 0.214 189 A C 1.764 179.388 177.584 0.066 0.000 1.160 189 A CA 1.838 53.907 52.037 0.053 0.000 0.725 189 A CB -0.461 18.561 19.000 0.038 0.000 0.784 189 A HN 0.599 nan 8.150 nan 0.000 0.472 190 E N 0.205 120.456 120.200 0.084 0.000 2.077 190 E HA -0.177 4.173 4.350 0.001 0.000 0.193 190 E C 1.791 178.490 176.600 0.166 0.000 0.989 190 E CA 1.156 57.623 56.400 0.112 0.000 0.800 190 E CB -0.228 29.558 29.700 0.143 0.000 0.746 190 E HN 0.528 nan 8.360 nan 0.000 0.452 191 Q N -0.449 119.460 119.800 0.182 0.000 2.307 191 Q HA 0.024 4.365 4.340 0.001 0.000 0.216 191 Q C -0.011 176.093 176.000 0.173 0.000 0.931 191 Q CA 0.739 56.683 55.803 0.235 0.000 0.953 191 Q CB 0.068 28.896 28.738 0.149 0.000 1.006 191 Q HN 0.249 nan 8.270 nan 0.000 0.472 192 T N -1.938 112.692 114.554 0.127 0.000 3.151 192 T HA 0.030 4.381 4.350 0.001 0.000 0.257 192 T C 1.294 176.017 174.700 0.039 0.000 0.872 192 T CA -0.332 61.820 62.100 0.086 0.000 0.873 192 T CB 0.425 69.332 68.868 0.064 0.000 1.272 192 T HN 0.072 nan 8.240 nan 0.000 0.543 193 K N 1.803 122.216 120.400 0.020 0.000 1.973 193 K HA 0.090 4.410 4.320 0.001 0.000 0.212 193 K C 1.974 178.513 176.600 -0.101 0.000 1.047 193 K CA 1.346 57.617 56.287 -0.027 0.000 0.937 193 K CB -0.512 31.979 32.500 -0.015 0.000 0.721 193 K HN 0.301 nan 8.250 nan 0.000 0.440 194 L N -0.531 120.599 121.223 -0.156 0.000 2.156 194 L HA -0.078 4.262 4.340 0.001 0.000 0.208 194 L C 1.214 177.779 176.870 -0.507 0.000 1.095 194 L CA 0.870 55.462 54.840 -0.412 0.000 0.770 194 L CB -0.196 41.545 42.059 -0.530 0.000 0.914 194 L HN 0.191 nan 8.230 nan 0.000 0.439 195 Y N -2.534 117.748 120.300 -0.030 0.000 3.012 195 Y HA 0.225 4.775 4.550 0.001 0.000 0.324 195 Y C 1.089 176.971 175.900 -0.031 0.000 1.342 195 Y CA -1.013 57.056 58.100 -0.052 0.000 1.076 195 Y CB 0.690 39.120 38.460 -0.050 0.000 1.372 195 Y HN -0.271 nan 8.280 nan 0.000 0.688 196 Q N -0.036 119.875 119.800 0.186 0.000 2.175 196 Q HA 0.226 4.567 4.340 0.001 0.000 0.177 196 Q C -0.518 175.530 176.000 0.079 0.000 0.636 196 Q CA -0.000 55.872 55.803 0.115 0.000 0.657 196 Q CB -0.571 28.256 28.738 0.147 0.000 1.760 196 Q HN 0.613 nan 8.270 nan 0.000 0.417 197 N N 2.682 121.415 118.700 0.056 0.000 2.267 197 N HA -0.021 4.719 4.740 0.001 0.000 0.226 197 N C -1.868 173.664 175.510 0.036 0.000 1.314 197 N CA -0.286 52.793 53.050 0.048 0.000 0.887 197 N CB -0.159 38.357 38.487 0.048 0.000 1.120 197 N HN 0.169 nan 8.380 nan 0.000 0.440 198 P HA -0.031 nan 4.420 nan 0.000 0.219 198 P C -0.250 177.065 177.300 0.025 0.000 1.154 198 P CA 1.034 64.153 63.100 0.033 0.000 0.826 198 P CB -0.078 31.642 31.700 0.034 0.000 0.795 199 T N 0.434 115.007 114.554 0.032 0.000 2.898 199 T HA 0.336 4.687 4.350 0.001 0.000 0.301 199 T C 0.192 174.898 174.700 0.010 0.000 1.049 199 T CA 0.381 62.506 62.100 0.042 0.000 1.095 199 T CB 0.052 68.970 68.868 0.083 0.000 0.976 199 T HN -0.031 nan 8.240 nan 0.000 0.539 200 T N 2.291 116.849 114.554 0.007 0.000 3.337 200 T HA 0.289 4.639 4.350 0.001 0.000 0.321 200 T C -0.980 173.706 174.700 -0.023 0.000 0.852 200 T CA -0.825 61.230 62.100 -0.075 0.000 1.242 200 T CB -0.371 68.388 68.868 -0.182 0.000 0.979 200 T HN 0.646 nan 8.240 nan 0.000 0.508 201 Y N 1.499 121.756 120.300 -0.072 0.000 2.419 201 Y HA 0.914 5.464 4.550 0.001 0.000 0.328 201 Y C -1.067 174.786 175.900 -0.078 0.000 1.162 201 Y CA -1.520 56.537 58.100 -0.071 0.000 1.174 201 Y CB 0.814 39.240 38.460 -0.057 0.000 1.228 201 Y HN 0.303 nan 8.280 nan 0.000 0.473 202 I N 3.219 123.592 120.570 -0.328 0.000 2.478 202 I HA 0.386 4.556 4.170 0.001 0.000 0.287 202 I C -0.643 175.322 176.117 -0.254 0.000 1.042 202 I CA -0.230 60.816 61.300 -0.422 0.000 1.067 202 I CB 2.075 39.903 38.000 -0.287 0.000 1.233 202 I HN 0.759 nan 8.210 nan 0.000 0.431 203 S N 5.618 121.154 115.700 -0.274 0.000 2.536 203 S HA 0.966 5.436 4.470 0.001 0.000 0.298 203 S C -1.016 173.347 174.600 -0.395 0.000 1.083 203 S CA -0.368 57.729 58.200 -0.172 0.000 0.995 203 S CB 1.404 64.654 63.200 0.083 0.000 1.058 203 S HN 0.332 nan 8.310 nan 0.000 0.488 204 V N 1.753 121.404 119.914 -0.438 0.000 3.159 204 V HA 0.925 5.045 4.120 0.001 0.000 0.308 204 V C 0.540 176.406 176.094 -0.381 0.000 1.190 204 V CA -0.345 61.572 62.300 -0.637 0.000 1.037 204 V CB 1.979 33.212 31.823 -0.982 0.000 1.060 204 V HN 1.164 nan 8.190 nan 0.000 0.437 205 G N 0.122 108.710 108.800 -0.353 0.000 2.725 205 G HA2 0.874 4.834 3.960 0.001 0.000 0.288 205 G HA3 0.874 4.834 3.960 0.001 0.000 0.288 205 G C -0.900 173.894 174.900 -0.176 0.000 1.399 205 G CA 0.165 45.140 45.100 -0.208 0.000 0.859 205 G HN 0.860 nan 8.290 nan 0.000 0.479 206 T N -1.697 112.795 114.554 -0.103 0.000 2.641 206 T HA 0.354 4.704 4.350 0.001 0.000 0.278 206 T C 1.571 176.249 174.700 -0.037 0.000 1.295 206 T CA 0.354 62.420 62.100 -0.058 0.000 1.102 206 T CB 0.410 69.260 68.868 -0.031 0.000 1.820 206 T HN 0.880 nan 8.240 nan 0.000 0.444 207 S N 0.222 115.913 115.700 -0.015 0.000 2.446 207 S HA 0.027 4.498 4.470 0.001 0.000 0.225 207 S C 1.672 176.264 174.600 -0.012 0.000 1.016 207 S CA 1.146 59.340 58.200 -0.011 0.000 0.943 207 S CB -0.844 62.357 63.200 0.003 0.000 0.786 207 S HN 0.645 nan 8.310 nan 0.000 0.508 208 T N 2.697 117.245 114.554 -0.010 0.000 2.697 208 T HA 0.190 4.540 4.350 0.001 0.000 0.244 208 T C 0.480 175.160 174.700 -0.032 0.000 1.090 208 T CA 0.250 62.342 62.100 -0.013 0.000 1.255 208 T CB -0.467 68.400 68.868 -0.002 0.000 0.931 208 T HN 0.148 nan 8.240 nan 0.000 0.406 209 L N 3.708 124.904 121.223 -0.045 0.000 2.404 209 L HA 0.330 4.671 4.340 0.001 0.000 0.277 209 L C 0.086 176.904 176.870 -0.087 0.000 1.184 209 L CA -0.561 54.242 54.840 -0.061 0.000 1.013 209 L CB -1.195 40.837 42.059 -0.046 0.000 1.318 209 L HN 0.245 nan 8.230 nan 0.000 0.435 210 N N 4.301 122.959 118.700 -0.070 0.000 2.416 210 N HA 0.094 4.835 4.740 0.001 0.000 0.271 210 N C -0.650 174.814 175.510 -0.077 0.000 1.245 210 N CA 0.208 53.215 53.050 -0.072 0.000 0.940 210 N CB 0.267 38.723 38.487 -0.052 0.000 1.175 210 N HN 0.599 nan 8.380 nan 0.000 0.483 211 Q N 1.860 121.599 119.800 -0.102 0.000 2.406 211 Q HA 0.201 4.542 4.340 0.001 0.000 0.244 211 Q C -1.100 174.837 176.000 -0.104 0.000 0.884 211 Q CA -0.793 54.947 55.803 -0.106 0.000 0.813 211 Q CB 0.979 29.638 28.738 -0.132 0.000 1.368 211 Q HN 0.481 nan 8.270 nan 0.000 0.439 212 R N 4.740 125.204 120.500 -0.060 0.000 2.216 212 R HA 0.418 4.758 4.340 0.001 0.000 0.332 212 R C -1.286 174.998 176.300 -0.027 0.000 1.056 212 R CA -0.238 55.856 56.100 -0.009 0.000 0.901 212 R CB 0.549 30.845 30.300 -0.007 0.000 1.039 212 R HN 0.760 nan 8.270 nan 0.000 0.456 213 L N 5.564 126.763 121.223 -0.040 0.000 2.319 213 L HA 0.401 4.741 4.340 0.001 0.000 0.281 213 L C -0.646 176.204 176.870 -0.033 0.000 1.005 213 L CA -1.127 53.663 54.840 -0.085 0.000 0.828 213 L CB 2.114 44.038 42.059 -0.226 0.000 1.227 213 L HN 0.451 nan 8.230 nan 0.000 0.415 214 V N 2.498 122.415 119.914 0.004 0.000 2.271 214 V HA 0.221 4.341 4.120 0.001 0.000 0.259 214 V C -2.172 173.935 176.094 0.022 0.000 1.030 214 V CA -1.601 60.716 62.300 0.029 0.000 0.957 214 V CB 0.410 32.264 31.823 0.052 0.000 1.186 214 V HN 0.603 nan 8.190 nan 0.000 0.471 215 P HA 0.067 nan 4.420 nan 0.000 0.255 215 P C 0.023 177.333 177.300 0.017 0.000 1.173 215 P CA 0.300 63.354 63.100 -0.077 0.000 0.780 215 P CB 0.675 32.201 31.700 -0.291 0.000 0.758 216 R N 3.109 123.721 120.500 0.187 0.000 2.528 216 R HA 0.521 4.861 4.340 0.001 0.000 0.271 216 R C 0.158 176.566 176.300 0.181 0.000 1.056 216 R CA -0.498 55.693 56.100 0.152 0.000 1.117 216 R CB 0.192 30.566 30.300 0.123 0.000 1.085 216 R HN 0.388 nan 8.270 nan 0.000 0.530 217 I N 1.375 122.003 120.570 0.097 0.000 2.390 217 I HA 0.578 4.749 4.170 0.001 0.000 0.283 217 I C -0.361 175.791 176.117 0.058 0.000 1.016 217 I CA -0.032 61.314 61.300 0.077 0.000 1.151 217 I CB 1.740 39.775 38.000 0.059 0.000 1.293 217 I HN 0.629 nan 8.210 nan 0.000 0.458 218 A N 3.724 126.575 122.820 0.050 0.000 2.564 218 A HA 0.892 5.212 4.320 0.001 0.000 0.288 218 A C -0.040 177.560 177.584 0.026 0.000 1.164 218 A CA -0.609 51.446 52.037 0.030 0.000 0.712 218 A CB 0.849 19.858 19.000 0.015 0.000 1.303 218 A HN 0.484 nan 8.150 nan 0.000 0.418 219 T N -0.165 114.401 114.554 0.021 0.000 2.689 219 T HA 0.599 4.950 4.350 0.001 0.000 0.308 219 T C 0.375 175.082 174.700 0.010 0.000 1.021 219 T CA 0.219 62.331 62.100 0.020 0.000 0.973 219 T CB 0.256 69.135 68.868 0.018 0.000 1.113 219 T HN 0.766 nan 8.240 nan 0.000 0.522 220 R N -1.236 119.270 120.500 0.010 0.000 2.888 220 R HA 0.373 4.714 4.340 0.001 0.000 0.277 220 R C -1.459 174.842 176.300 0.002 0.000 0.981 220 R CA -0.556 55.544 56.100 0.000 0.000 0.841 220 R CB 0.778 31.075 30.300 -0.006 0.000 1.405 220 R HN 0.821 nan 8.270 nan 0.000 0.472 221 S N 0.470 116.167 115.700 -0.005 0.000 2.525 221 S HA 0.440 4.910 4.470 0.001 0.000 0.290 221 S C -0.517 174.077 174.600 -0.009 0.000 1.152 221 S CA -0.886 57.312 58.200 -0.004 0.000 1.072 221 S CB 1.689 64.887 63.200 -0.005 0.000 1.027 221 S HN 0.431 nan 8.310 nan 0.000 0.500 222 K N 1.900 122.297 120.400 -0.004 0.000 3.173 222 K HA 0.328 4.648 4.320 0.001 0.000 0.255 222 K C -0.794 175.799 176.600 -0.012 0.000 1.235 222 K CA -0.215 56.068 56.287 -0.006 0.000 1.250 222 K CB -0.319 32.185 32.500 0.007 0.000 1.382 222 K HN 0.496 nan 8.250 nan 0.000 0.421 223 V N 1.918 121.819 119.914 -0.021 0.000 2.470 223 V HA 0.046 4.166 4.120 0.001 0.000 0.276 223 V C 0.385 176.460 176.094 -0.032 0.000 1.040 223 V CA -0.194 62.094 62.300 -0.020 0.000 1.008 223 V CB 0.192 32.005 31.823 -0.016 0.000 0.990 223 V HN 0.748 nan 8.190 nan 0.000 0.477 224 N N 3.241 121.931 118.700 -0.017 0.000 3.041 224 N HA -0.138 4.602 4.740 0.001 0.000 0.238 224 N C 0.868 176.378 175.510 0.000 0.000 1.005 224 N CA 1.391 54.434 53.050 -0.012 0.000 0.919 224 N CB -1.310 37.157 38.487 -0.034 0.000 1.104 224 N HN 1.417 nan 8.380 nan 0.000 0.551 225 G N -0.749 108.053 108.800 0.003 0.000 2.198 225 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 225 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 225 G C -0.405 174.507 174.900 0.020 0.000 1.025 225 G CA 0.758 45.868 45.100 0.016 0.000 0.769 225 G HN 0.507 nan 8.290 nan 0.000 0.507 226 Q N -0.221 119.576 119.800 -0.004 0.000 2.268 226 Q HA 0.589 4.929 4.340 0.001 0.000 0.266 226 Q C -0.008 175.966 176.000 -0.043 0.000 1.006 226 Q CA 0.092 55.880 55.803 -0.025 0.000 0.824 226 Q CB 1.736 30.410 28.738 -0.107 0.000 1.306 226 Q HN 0.718 nan 8.270 nan 0.000 0.424 227 S N 1.299 117.000 115.700 0.001 0.000 2.740 227 S HA 0.497 4.967 4.470 0.001 0.000 0.244 227 S C 0.221 174.846 174.600 0.042 0.000 1.101 227 S CA 0.036 58.238 58.200 0.003 0.000 1.123 227 S CB 0.230 63.440 63.200 0.017 0.000 1.012 227 S HN 0.567 nan 8.310 nan 0.000 0.491 228 G N 1.252 110.096 108.800 0.073 0.000 2.522 228 G HA2 0.732 4.692 3.960 0.001 0.000 0.304 228 G HA3 0.732 4.692 3.960 0.001 0.000 0.304 228 G C -0.602 174.334 174.900 0.059 0.000 1.210 228 G CA -0.761 44.429 45.100 0.150 0.000 0.960 228 G HN 0.370 nan 8.290 nan 0.000 0.497 229 R N -1.220 119.350 120.500 0.117 0.000 2.808 229 R HA 0.636 4.976 4.340 0.001 0.000 0.272 229 R C -1.246 175.267 176.300 0.356 0.000 0.995 229 R CA -1.000 55.206 56.100 0.177 0.000 0.917 229 R CB 2.011 32.338 30.300 0.045 0.000 1.217 229 R HN 0.487 nan 8.270 nan 0.000 0.471 230 M N 0.526 120.314 119.600 0.314 0.000 2.518 230 M HA 0.396 4.877 4.480 0.001 0.000 0.300 230 M C -1.238 175.085 176.300 0.038 0.000 1.175 230 M CA -0.238 55.164 55.300 0.170 0.000 0.890 230 M CB 2.257 35.057 32.600 0.333 0.000 1.710 230 M HN 0.492 nan 8.290 nan 0.000 0.453 231 E N 2.218 122.238 120.200 -0.300 0.000 2.294 231 E HA 0.479 4.830 4.350 0.001 0.000 0.272 231 E C -1.883 174.236 176.600 -0.802 0.000 0.896 231 E CA -0.250 55.970 56.400 -0.300 0.000 0.802 231 E CB 1.190 30.917 29.700 0.045 0.000 1.267 231 E HN 0.488 nan 8.360 nan 0.000 0.406 232 F N 2.968 122.251 119.950 -1.111 0.000 2.523 232 F HA 0.659 5.186 4.527 0.001 0.000 0.329 232 F C -0.325 174.354 175.800 -1.869 0.000 1.061 232 F CA -0.731 56.474 58.000 -1.326 0.000 0.967 232 F CB 0.977 39.142 39.000 -1.390 0.000 1.218 232 F HN 0.264 nan 8.300 nan 0.000 0.480 233 F N 1.149 120.633 119.950 -0.777 0.000 2.608 233 F HA 0.454 4.982 4.527 0.001 0.000 0.309 233 F C -0.621 174.559 175.800 -1.034 0.000 1.103 233 F CA -1.517 56.002 58.000 -0.802 0.000 0.954 233 F CB 1.481 40.000 39.000 -0.802 0.000 1.267 233 F HN 0.546 nan 8.300 nan 0.000 0.444 234 W N -0.151 120.921 121.300 -0.379 0.000 3.330 234 W HA 0.903 5.563 4.660 0.001 0.000 0.364 234 W C -1.501 175.058 176.519 0.066 0.000 1.369 234 W CA -1.299 55.950 57.345 -0.160 0.000 1.094 234 W CB 1.188 30.733 29.460 0.142 0.000 1.857 234 W HN 0.516 nan 8.180 nan 0.000 0.646 235 T N 0.992 115.854 114.554 0.514 0.000 3.880 235 T HA 0.104 4.454 4.350 0.001 0.000 0.443 235 T C -0.818 174.149 174.700 0.444 0.000 1.266 235 T CA -0.816 61.486 62.100 0.337 0.000 1.080 235 T CB 0.385 69.396 68.868 0.239 0.000 1.355 235 T HN 0.381 nan 8.240 nan 0.000 0.440 236 I N 3.481 124.314 120.570 0.439 0.000 2.948 236 I HA -0.034 4.136 4.170 0.001 0.000 0.284 236 I C 0.248 176.507 176.117 0.236 0.000 1.181 236 I CA 0.112 61.608 61.300 0.326 0.000 1.372 236 I CB 0.114 38.285 38.000 0.286 0.000 1.443 236 I HN 0.314 nan 8.210 nan 0.000 0.554 237 L N 8.731 130.094 121.223 0.233 0.000 2.282 237 L HA 0.276 4.616 4.340 0.001 0.000 0.287 237 L C 0.351 177.315 176.870 0.156 0.000 1.075 237 L CA -0.526 54.426 54.840 0.187 0.000 0.839 237 L CB 0.306 42.491 42.059 0.210 0.000 1.219 237 L HN 0.361 nan 8.230 nan 0.000 0.434 238 K N 6.585 127.059 120.400 0.124 0.000 2.494 238 K HA 0.044 4.364 4.320 0.001 0.000 0.273 238 K C -1.554 175.100 176.600 0.090 0.000 0.970 238 K CA -0.353 55.994 56.287 0.100 0.000 0.963 238 K CB 0.393 32.940 32.500 0.078 0.000 0.913 238 K HN 0.384 nan 8.250 nan 0.000 0.502 239 P HA -0.304 nan 4.420 nan 0.000 0.214 239 P C -0.215 177.114 177.300 0.049 0.000 0.989 239 P CA 1.723 64.861 63.100 0.062 0.000 1.008 239 P CB 0.006 31.736 31.700 0.049 0.000 0.747 240 N N 0.108 118.829 118.700 0.035 0.000 2.839 240 N HA 0.134 4.875 4.740 0.001 0.000 0.314 240 N C -0.604 174.915 175.510 0.016 0.000 1.449 240 N CA 0.082 53.143 53.050 0.018 0.000 1.050 240 N CB -0.541 37.951 38.487 0.009 0.000 1.364 240 N HN 0.149 nan 8.380 nan 0.000 0.512 241 D N -0.637 119.780 120.400 0.029 0.000 2.636 241 D HA 0.726 5.366 4.640 0.001 0.000 0.275 241 D C -1.373 174.950 176.300 0.039 0.000 1.130 241 D CA -0.709 53.308 54.000 0.028 0.000 1.031 241 D CB 1.811 42.634 40.800 0.037 0.000 1.451 241 D HN 0.074 nan 8.370 nan 0.000 0.505 242 A N 0.933 123.772 122.820 0.032 0.000 2.398 242 A HA 0.548 4.868 4.320 0.001 0.000 0.301 242 A C -0.853 176.748 177.584 0.028 0.000 1.041 242 A CA -0.674 51.391 52.037 0.048 0.000 0.711 242 A CB 0.776 19.787 19.000 0.019 0.000 1.240 242 A HN 0.563 nan 8.150 nan 0.000 0.420 243 I N 2.785 123.399 120.570 0.072 0.000 2.357 243 I HA 0.077 4.247 4.170 0.001 0.000 0.300 243 I C -0.482 175.589 176.117 -0.076 0.000 1.159 243 I CA -0.267 61.001 61.300 -0.053 0.000 1.339 243 I CB -0.205 37.778 38.000 -0.029 0.000 1.458 243 I HN 0.488 nan 8.210 nan 0.000 0.577 244 N N 7.313 125.912 118.700 -0.169 0.000 2.402 244 N HA 0.205 4.945 4.740 0.001 0.000 0.252 244 N C -0.728 174.623 175.510 -0.265 0.000 1.118 244 N CA 0.195 53.173 53.050 -0.121 0.000 0.945 244 N CB 0.497 38.929 38.487 -0.091 0.000 1.147 244 N HN 0.369 nan 8.380 nan 0.000 0.495 245 F N 0.976 120.842 119.950 -0.141 0.000 2.380 245 F HA 0.365 4.892 4.527 0.001 0.000 0.321 245 F C 0.732 176.454 175.800 -0.131 0.000 1.103 245 F CA -0.382 57.497 58.000 -0.201 0.000 1.067 245 F CB 1.192 40.093 39.000 -0.166 0.000 1.265 245 F HN 0.331 nan 8.300 nan 0.000 0.517 246 E N 1.315 121.571 120.200 0.094 0.000 2.830 246 E HA 0.373 4.724 4.350 0.001 0.000 0.333 246 E C -1.823 174.703 176.600 -0.124 0.000 0.974 246 E CA -0.347 56.057 56.400 0.007 0.000 0.819 246 E CB 1.184 30.873 29.700 -0.019 0.000 1.293 246 E HN 0.465 nan 8.360 nan 0.000 0.419 247 S N 3.685 119.334 115.700 -0.085 0.000 2.535 247 S HA 0.408 4.878 4.470 0.001 0.000 0.272 247 S C -0.254 174.267 174.600 -0.130 0.000 1.149 247 S CA -0.462 57.622 58.200 -0.193 0.000 0.888 247 S CB 1.095 64.371 63.200 0.127 0.000 1.110 247 S HN 0.615 nan 8.310 nan 0.000 0.463 248 N N 2.171 120.668 118.700 -0.339 0.000 2.300 248 N HA 0.162 4.903 4.740 0.001 0.000 0.179 248 N C 0.584 175.919 175.510 -0.291 0.000 1.016 248 N CA 0.692 53.642 53.050 -0.166 0.000 0.876 248 N CB 0.053 38.465 38.487 -0.124 0.000 0.979 248 N HN 1.019 nan 8.380 nan 0.000 0.432 249 G N 1.038 109.557 108.800 -0.467 0.000 2.314 249 G HA2 -0.077 3.883 3.960 0.001 0.000 0.286 249 G HA3 -0.077 3.883 3.960 0.001 0.000 0.286 249 G C -0.692 173.595 174.900 -1.022 0.000 1.270 249 G CA -0.704 43.840 45.100 -0.926 0.000 1.277 249 G HN 0.236 nan 8.290 nan 0.000 0.635 250 N N -0.432 117.804 118.700 -0.773 0.000 1.958 250 N HA 0.167 4.907 4.740 0.001 0.000 0.223 250 N C -0.287 175.097 175.510 -0.211 0.000 1.395 250 N CA -0.382 52.116 53.050 -0.921 0.000 0.737 250 N CB 0.571 38.698 38.487 -0.599 0.000 1.155 250 N HN 0.606 nan 8.380 nan 0.000 0.529 251 F N 1.887 121.702 119.950 -0.225 0.000 2.391 251 F HA 0.541 5.069 4.527 0.001 0.000 0.359 251 F C -0.555 175.227 175.800 -0.029 0.000 1.122 251 F CA -1.398 56.549 58.000 -0.088 0.000 1.120 251 F CB 0.142 39.103 39.000 -0.065 0.000 1.142 251 F HN -0.170 nan 8.300 nan 0.000 0.483 252 I N 6.790 127.374 120.570 0.023 0.000 2.577 252 I HA 0.180 4.351 4.170 0.001 0.000 0.299 252 I C 0.891 176.982 176.117 -0.043 0.000 1.157 252 I CA 0.354 61.591 61.300 -0.105 0.000 1.418 252 I CB -0.678 37.276 38.000 -0.075 0.000 1.467 252 I HN 0.766 nan 8.210 nan 0.000 0.624 253 A N 9.724 132.147 122.820 -0.661 0.000 2.483 253 A HA 0.373 4.694 4.320 0.001 0.000 0.238 253 A C -1.898 175.707 177.584 0.035 0.000 1.070 253 A CA -0.896 50.777 52.037 -0.607 0.000 0.770 253 A CB -0.571 17.849 19.000 -0.967 0.000 1.008 253 A HN 0.471 nan 8.150 nan 0.000 0.497 254 P HA 0.055 nan 4.420 nan 0.000 0.273 254 P C 0.191 177.580 177.300 0.149 0.000 1.258 254 P CA 0.343 63.580 63.100 0.228 0.000 0.802 254 P CB 0.894 32.703 31.700 0.180 0.000 1.040 255 E N -1.966 118.306 120.200 0.119 0.000 3.297 255 E HA 0.068 4.419 4.350 0.001 0.000 0.232 255 E C -0.331 176.120 176.600 -0.249 0.000 1.143 255 E CA 0.037 56.427 56.400 -0.016 0.000 1.741 255 E CB 0.418 30.174 29.700 0.093 0.000 1.925 255 E HN 0.343 nan 8.360 nan 0.000 0.924 256 Y N 0.288 120.554 120.300 -0.058 0.000 2.457 256 Y HA 0.739 5.289 4.550 0.001 0.000 0.333 256 Y C 0.050 175.754 175.900 -0.326 0.000 1.119 256 Y CA -0.354 57.633 58.100 -0.189 0.000 1.143 256 Y CB 2.123 40.460 38.460 -0.204 0.000 1.230 256 Y HN 0.147 nan 8.280 nan 0.000 0.469 257 A N 0.917 123.541 122.820 -0.326 0.000 2.569 257 A HA 0.807 5.127 4.320 0.001 0.000 0.290 257 A C -2.353 174.837 177.584 -0.656 0.000 1.136 257 A CA -0.799 50.980 52.037 -0.430 0.000 0.710 257 A CB 0.980 19.882 19.000 -0.164 0.000 1.303 257 A HN 0.661 nan 8.150 nan 0.000 0.413 258 Y N 0.927 121.195 120.300 -0.053 0.000 2.345 258 Y HA 0.404 4.955 4.550 0.001 0.000 0.331 258 Y C 0.080 175.873 175.900 -0.179 0.000 0.959 258 Y CA -0.619 57.324 58.100 -0.262 0.000 1.204 258 Y CB 1.615 39.789 38.460 -0.476 0.000 1.135 258 Y HN 0.518 nan 8.280 nan 0.000 0.477 259 K N 4.681 125.042 120.400 -0.065 0.000 2.382 259 K HA 0.293 4.614 4.320 0.001 0.000 0.286 259 K C -0.598 175.984 176.600 -0.031 0.000 1.062 259 K CA 0.384 56.672 56.287 0.002 0.000 1.000 259 K CB 0.516 33.036 32.500 0.033 0.000 0.954 259 K HN 0.617 nan 8.250 nan 0.000 0.470 260 I N 2.579 123.193 120.570 0.074 0.000 2.693 260 I HA 0.281 4.451 4.170 0.001 0.000 0.303 260 I C -0.676 175.512 176.117 0.119 0.000 1.025 260 I CA -1.238 60.136 61.300 0.125 0.000 1.086 260 I CB 2.234 40.349 38.000 0.193 0.000 1.268 260 I HN 0.223 nan 8.210 nan 0.000 0.440 261 V N 4.776 124.750 119.914 0.099 0.000 2.454 261 V HA 0.243 4.363 4.120 0.001 0.000 0.267 261 V C -0.190 175.914 176.094 0.017 0.000 0.993 261 V CA -0.846 61.499 62.300 0.076 0.000 0.836 261 V CB 0.845 32.732 31.823 0.108 0.000 1.055 261 V HN 0.560 nan 8.190 nan 0.000 0.452 262 K N 2.781 123.194 120.400 0.021 0.000 2.382 262 K HA 0.305 4.625 4.320 0.001 0.000 0.275 262 K C 0.405 176.996 176.600 -0.015 0.000 1.009 262 K CA 0.570 56.848 56.287 -0.014 0.000 0.970 262 K CB 0.461 32.970 32.500 0.016 0.000 0.934 262 K HN 0.582 nan 8.250 nan 0.000 0.479 263 K N 2.021 122.395 120.400 -0.044 0.000 2.684 263 K HA 0.144 4.465 4.320 0.001 0.000 0.189 263 K C -1.071 175.505 176.600 -0.039 0.000 1.154 263 K CA -0.198 56.071 56.287 -0.030 0.000 1.109 263 K CB 0.492 32.974 32.500 -0.030 0.000 0.826 263 K HN 0.651 nan 8.250 nan 0.000 0.501 264 D N 0.271 120.626 120.400 -0.075 0.000 2.277 264 D HA 0.233 4.873 4.640 0.001 0.000 0.250 264 D C 0.551 176.763 176.300 -0.147 0.000 1.032 264 D CA -0.084 53.819 54.000 -0.161 0.000 0.947 264 D CB 1.928 42.615 40.800 -0.189 0.000 1.159 264 D HN 0.201 nan 8.370 nan 0.000 0.460 265 S N -0.083 115.504 115.700 -0.188 0.000 4.383 265 S HA 0.698 5.168 4.470 0.001 0.000 0.216 265 S C 0.009 174.516 174.600 -0.156 0.000 1.122 265 S CA -0.313 57.817 58.200 -0.117 0.000 1.745 265 S CB 1.555 64.733 63.200 -0.037 0.000 1.094 265 S HN 0.394 nan 8.310 nan 0.000 0.754 266 T N -0.176 114.349 114.554 -0.048 0.000 2.731 266 T HA 0.616 4.967 4.350 0.001 0.000 0.300 266 T C -1.947 172.764 174.700 0.019 0.000 1.283 266 T CA -0.534 61.553 62.100 -0.022 0.000 1.005 266 T CB 1.006 69.890 68.868 0.026 0.000 1.420 266 T HN 0.443 nan 8.240 nan 0.000 0.503 267 I N 2.504 123.073 120.570 -0.001 0.000 2.352 267 I HA 0.437 4.607 4.170 0.001 0.000 0.290 267 I C 0.186 176.294 176.117 -0.015 0.000 1.036 267 I CA -0.232 61.047 61.300 -0.034 0.000 1.336 267 I CB 0.821 38.765 38.000 -0.093 0.000 1.407 267 I HN 0.575 nan 8.210 nan 0.000 0.497 268 M N 7.515 127.120 119.600 0.008 0.000 2.188 268 M HA 0.360 4.841 4.480 0.001 0.000 0.357 268 M C -0.457 175.809 176.300 -0.056 0.000 1.204 268 M CA 0.214 55.518 55.300 0.007 0.000 1.095 268 M CB 0.458 33.138 32.600 0.134 0.000 1.604 268 M HN 0.187 nan 8.290 nan 0.000 0.464 269 K N 3.826 124.188 120.400 -0.064 0.000 2.385 269 K HA 0.287 4.607 4.320 0.001 0.000 0.229 269 K C -0.988 175.570 176.600 -0.070 0.000 1.089 269 K CA -0.072 56.175 56.287 -0.067 0.000 1.060 269 K CB 0.413 32.883 32.500 -0.050 0.000 1.698 269 K HN 0.732 nan 8.250 nan 0.000 0.469 270 S N 0.870 116.524 115.700 -0.077 0.000 2.501 270 S HA 0.265 4.735 4.470 0.001 0.000 0.301 270 S C 0.543 175.104 174.600 -0.065 0.000 1.096 270 S CA -0.508 57.647 58.200 -0.075 0.000 1.063 270 S CB 1.018 64.169 63.200 -0.080 0.000 1.042 270 S HN 0.278 nan 8.310 nan 0.000 0.494 271 E N 2.827 122.996 120.200 -0.051 0.000 2.445 271 E HA 0.210 4.560 4.350 0.001 0.000 0.189 271 E C 0.150 176.726 176.600 -0.041 0.000 1.069 271 E CA 0.115 56.489 56.400 -0.042 0.000 0.871 271 E CB -0.130 29.554 29.700 -0.027 0.000 0.991 271 E HN 0.533 nan 8.360 nan 0.000 0.481 272 L N -0.187 121.008 121.223 -0.046 0.000 2.635 272 L HA 0.356 4.697 4.340 0.001 0.000 0.250 272 L C 0.431 177.283 176.870 -0.030 0.000 1.117 272 L CA -0.574 54.245 54.840 -0.035 0.000 0.834 272 L CB 0.677 42.714 42.059 -0.038 0.000 1.544 272 L HN -0.155 nan 8.230 nan 0.000 0.511 273 E N -1.627 118.567 120.200 -0.011 0.000 2.416 273 E HA 0.263 4.613 4.350 0.001 0.000 0.273 273 E C -1.577 175.062 176.600 0.064 0.000 0.935 273 E CA -0.755 55.654 56.400 0.015 0.000 0.784 273 E CB 1.531 31.238 29.700 0.012 0.000 1.301 273 E HN 0.239 nan 8.360 nan 0.000 0.454 274 Y N 0.802 121.064 120.300 -0.063 0.000 2.712 274 Y HA 0.376 4.927 4.550 0.000 0.000 0.333 274 Y C 0.294 176.177 175.900 -0.029 0.000 1.225 274 Y CA 0.924 58.994 58.100 -0.051 0.000 1.499 274 Y CB 0.546 38.969 38.460 -0.062 0.000 1.288 274 Y HN 0.484 nan 8.280 nan 0.000 0.575 275 G N 3.591 112.107 108.800 -0.474 0.000 2.568 275 G HA2 0.311 4.272 3.960 0.001 0.000 0.313 275 G HA3 0.311 4.272 3.960 0.001 0.000 0.313 275 G C -1.372 173.003 174.900 -0.875 0.000 1.227 275 G CA -1.264 43.551 45.100 -0.475 0.000 0.979 275 G HN 0.615 nan 8.290 nan 0.000 0.486 276 N N -0.545 117.865 118.700 -0.482 0.000 2.500 276 N HA 0.472 5.212 4.740 0.001 0.000 0.236 276 N C -1.237 174.139 175.510 -0.223 0.000 1.022 276 N CA -0.075 52.747 53.050 -0.379 0.000 0.935 276 N CB 1.146 39.540 38.487 -0.156 0.000 1.147 276 N HN 0.455 nan 8.380 nan 0.000 0.512 277 c N 2.469 120.942 118.600 -0.211 0.000 2.891 277 c HA 0.563 5.134 4.570 0.001 0.000 0.342 277 c C -1.386 172.682 174.090 -0.037 0.000 1.126 277 c CA -0.730 55.516 56.329 -0.138 0.000 1.322 277 c CB 1.188 43.567 42.510 -0.219 0.000 1.763 277 c HN 0.737 nan 8.230 nan 0.000 0.491 278 N N 1.635 120.327 118.700 -0.014 0.000 2.397 278 N HA 0.766 5.506 4.740 0.001 0.000 0.291 278 N C -0.624 174.887 175.510 0.002 0.000 1.065 278 N CA 0.066 53.125 53.050 0.015 0.000 0.884 278 N CB 2.079 40.578 38.487 0.021 0.000 1.551 278 N HN 0.857 nan 8.380 nan 0.000 0.487 279 T N -0.736 113.818 114.554 0.001 0.000 2.804 279 T HA 0.500 4.850 4.350 0.001 0.000 0.290 279 T C 0.242 174.926 174.700 -0.028 0.000 1.099 279 T CA -0.713 61.376 62.100 -0.018 0.000 1.011 279 T CB 1.710 70.559 68.868 -0.030 0.000 1.291 279 T HN 0.320 nan 8.240 nan 0.000 0.523 280 K N -0.719 119.658 120.400 -0.039 0.000 2.414 280 K HA 0.451 4.771 4.320 0.001 0.000 0.204 280 K C -0.476 176.079 176.600 -0.074 0.000 1.026 280 K CA -0.214 56.044 56.287 -0.049 0.000 1.108 280 K CB 0.435 32.914 32.500 -0.034 0.000 0.855 280 K HN 0.629 nan 8.250 nan 0.000 0.517 281 c N 1.035 119.582 118.600 -0.089 0.000 2.832 281 c HA 0.400 4.970 4.570 0.001 0.000 0.383 281 c C -1.876 172.127 174.090 -0.145 0.000 1.046 281 c CA -0.532 55.726 56.329 -0.118 0.000 1.242 281 c CB 0.963 43.416 42.510 -0.095 0.000 1.693 281 c HN 0.416 nan 8.230 nan 0.000 0.497 282 Q N 3.096 122.775 119.800 -0.201 0.000 2.389 282 Q HA 0.879 5.220 4.340 0.001 0.000 0.277 282 Q C -0.924 174.933 176.000 -0.239 0.000 1.082 282 Q CA -0.015 55.658 55.803 -0.217 0.000 0.810 282 Q CB 2.516 31.079 28.738 -0.291 0.000 1.374 282 Q HN 0.799 nan 8.270 nan 0.000 0.422 283 T N 3.690 118.112 114.554 -0.219 0.000 2.923 283 T HA 0.359 4.710 4.350 0.001 0.000 0.311 283 T C -2.364 172.164 174.700 -0.287 0.000 1.183 283 T CA -1.250 60.684 62.100 -0.276 0.000 1.020 283 T CB 1.609 70.315 68.868 -0.269 0.000 1.165 283 T HN 0.445 nan 8.240 nan 0.000 0.482 284 P HA -0.076 nan 4.420 nan 0.000 0.223 284 P C 1.135 178.285 177.300 -0.250 0.000 1.140 284 P CA 1.254 64.156 63.100 -0.330 0.000 0.783 284 P CB 0.111 31.511 31.700 -0.500 0.000 0.759 285 M N -3.420 115.990 119.600 -0.317 0.000 2.638 285 M HA 0.376 4.857 4.480 0.001 0.000 0.256 285 M C 1.097 177.072 176.300 -0.541 0.000 1.282 285 M CA 0.649 55.711 55.300 -0.397 0.000 1.155 285 M CB 0.055 32.355 32.600 -0.499 0.000 1.345 285 M HN -0.134 nan 8.290 nan 0.000 0.523 286 G N -0.003 108.503 108.800 -0.490 0.000 2.488 286 G HA2 0.641 4.601 3.960 0.001 0.000 0.301 286 G HA3 0.641 4.601 3.960 0.001 0.000 0.301 286 G C -2.019 172.793 174.900 -0.146 0.000 1.339 286 G CA -0.242 44.691 45.100 -0.279 0.000 0.803 286 G HN 0.319 nan 8.290 nan 0.000 0.482 287 A N -0.861 121.929 122.820 -0.049 0.000 2.269 287 A HA 0.863 5.183 4.320 0.001 0.000 0.319 287 A C -0.543 177.036 177.584 -0.008 0.000 1.110 287 A CA -0.588 51.423 52.037 -0.044 0.000 0.847 287 A CB 0.751 19.734 19.000 -0.029 0.000 1.161 287 A HN 0.740 nan 8.150 nan 0.000 0.497 288 I N 1.506 122.056 120.570 -0.033 0.000 2.448 288 I HA 0.152 4.322 4.170 0.001 0.000 0.281 288 I C -0.477 175.634 176.117 -0.011 0.000 1.027 288 I CA -0.611 60.681 61.300 -0.014 0.000 1.111 288 I CB 1.625 39.595 38.000 -0.049 0.000 1.236 288 I HN 0.565 nan 8.210 nan 0.000 0.452 289 N N 4.135 122.837 118.700 0.003 0.000 2.394 289 N HA -0.023 4.718 4.740 0.001 0.000 0.288 289 N C 0.286 175.802 175.510 0.010 0.000 1.272 289 N CA 0.163 53.215 53.050 0.003 0.000 1.004 289 N CB 0.336 38.827 38.487 0.006 0.000 1.393 289 N HN 0.532 nan 8.380 nan 0.000 0.488 290 S N 0.226 115.928 115.700 0.004 0.000 3.965 290 S HA 0.159 4.630 4.470 0.001 0.000 0.195 290 S C 1.236 175.843 174.600 0.011 0.000 1.449 290 S CA -0.723 57.483 58.200 0.011 0.000 0.965 290 S CB 0.281 63.480 63.200 -0.001 0.000 1.459 290 S HN 0.264 nan 8.310 nan 0.000 0.476 291 S N 2.235 117.946 115.700 0.018 0.000 2.368 291 S HA 0.017 4.488 4.470 0.001 0.000 0.225 291 S C 1.184 175.795 174.600 0.018 0.000 1.030 291 S CA 0.855 59.065 58.200 0.016 0.000 0.999 291 S CB -0.291 62.921 63.200 0.021 0.000 0.844 291 S HN 0.560 nan 8.310 nan 0.000 0.459 292 M N 1.010 120.631 119.600 0.036 0.000 2.055 292 M HA 0.225 4.705 4.480 0.001 0.000 0.279 292 M C -1.813 174.485 176.300 -0.002 0.000 1.236 292 M CA -2.099 53.232 55.300 0.051 0.000 1.074 292 M CB -0.934 31.727 32.600 0.102 0.000 1.394 292 M HN -0.083 nan 8.290 nan 0.000 0.492 293 P HA 0.271 nan 4.420 nan 0.000 0.275 293 P C -0.932 175.922 177.300 -0.744 0.000 1.310 293 P CA 0.386 63.279 63.100 -0.346 0.000 0.904 293 P CB 0.423 31.904 31.700 -0.366 0.000 1.381 294 F N 0.997 120.969 119.950 0.037 0.000 2.604 294 F HA 0.330 4.857 4.527 0.001 0.000 0.316 294 F C 0.530 176.363 175.800 0.054 0.000 1.136 294 F CA -0.910 57.092 58.000 0.003 0.000 0.989 294 F CB 1.445 40.420 39.000 -0.041 0.000 1.258 294 F HN -0.091 nan 8.300 nan 0.000 0.451 295 H N 0.791 119.986 119.070 0.208 0.000 2.710 295 H HA 0.504 5.061 4.556 0.001 0.000 0.361 295 H C -0.911 174.503 175.328 0.145 0.000 1.175 295 H CA -0.948 55.203 56.048 0.172 0.000 1.206 295 H CB 2.070 31.936 29.762 0.173 0.000 1.750 295 H HN 0.612 nan 8.280 nan 0.000 0.553 296 N N 1.315 120.137 118.700 0.204 0.000 2.200 296 N HA 0.078 4.818 4.740 0.001 0.000 0.224 296 N C 0.708 176.494 175.510 0.460 0.000 1.179 296 N CA -0.281 52.823 53.050 0.090 0.000 0.877 296 N CB -0.094 38.372 38.487 -0.034 0.000 1.072 296 N HN 0.630 nan 8.380 nan 0.000 0.519 297 I N -0.603 120.421 120.570 0.756 0.000 2.353 297 I HA -0.066 4.105 4.170 0.001 0.000 0.248 297 I C 0.191 176.612 176.117 0.507 0.000 1.119 297 I CA 1.110 62.725 61.300 0.525 0.000 1.417 297 I CB -0.178 38.030 38.000 0.346 0.000 1.078 297 I HN 0.320 nan 8.210 nan 0.000 0.421 298 H N -0.539 118.771 119.070 0.400 0.000 3.120 298 H HA 0.098 4.654 4.556 0.001 0.000 0.314 298 H C -2.317 172.667 175.328 -0.572 0.000 1.151 298 H CA -0.796 55.216 56.048 -0.061 0.000 1.404 298 H CB 1.918 31.644 29.762 -0.061 0.000 2.031 298 H HN -0.272 nan 8.280 nan 0.000 0.513 299 P HA -0.006 nan 4.420 nan 0.000 0.223 299 P C 0.794 178.008 177.300 -0.143 0.000 1.151 299 P CA 0.636 63.247 63.100 -0.814 0.000 0.787 299 P CB 0.732 32.074 31.700 -0.596 0.000 0.788 300 L N 1.088 122.406 121.223 0.159 0.000 2.990 300 L HA 0.157 4.497 4.340 0.001 0.000 0.231 300 L C 1.008 177.816 176.870 -0.103 0.000 1.341 300 L CA -0.261 54.584 54.840 0.007 0.000 1.208 300 L CB -0.782 41.286 42.059 0.016 0.000 1.571 300 L HN 0.043 nan 8.230 nan 0.000 0.453 301 T N -2.223 112.285 114.554 -0.078 0.000 2.770 301 T HA 0.627 4.977 4.350 0.001 0.000 0.281 301 T C -0.021 174.603 174.700 -0.126 0.000 0.981 301 T CA -0.387 61.639 62.100 -0.123 0.000 0.955 301 T CB 2.111 70.927 68.868 -0.087 0.000 1.060 301 T HN 0.110 nan 8.240 nan 0.000 0.531 302 I N 0.039 120.501 120.570 -0.181 0.000 2.692 302 I HA 0.594 4.764 4.170 0.001 0.000 0.293 302 I C 0.442 176.431 176.117 -0.214 0.000 1.200 302 I CA -0.263 60.909 61.300 -0.212 0.000 1.036 302 I CB 1.870 39.650 38.000 -0.366 0.000 1.258 302 I HN 1.267 nan 8.210 nan 0.000 0.421 303 G N 4.698 113.405 108.800 -0.155 0.000 2.352 303 G HA2 -0.062 3.898 3.960 0.001 0.000 0.324 303 G HA3 -0.062 3.898 3.960 0.001 0.000 0.324 303 G C -1.239 173.615 174.900 -0.076 0.000 1.249 303 G CA -0.852 44.172 45.100 -0.126 0.000 1.053 303 G HN 0.585 nan 8.290 nan 0.000 0.492 304 E N 0.074 120.237 120.200 -0.062 0.000 2.028 304 E HA 0.481 4.831 4.350 0.001 0.000 0.266 304 E C -0.457 176.123 176.600 -0.032 0.000 0.962 304 E CA -0.368 56.008 56.400 -0.040 0.000 0.784 304 E CB 0.870 30.549 29.700 -0.035 0.000 1.114 304 E HN 0.582 nan 8.360 nan 0.000 0.414 305 c N 3.417 122.010 118.600 -0.012 0.000 2.454 305 c HA 0.517 5.087 4.570 0.001 0.000 0.336 305 c C -1.916 172.212 174.090 0.063 0.000 1.189 305 c CA -1.708 54.634 56.329 0.021 0.000 1.877 305 c CB 0.965 43.491 42.510 0.027 0.000 2.348 305 c HN 0.607 nan 8.230 nan 0.000 0.508 306 P HA 0.093 nan 4.420 nan 0.000 0.269 306 P C -0.769 176.591 177.300 0.100 0.000 1.209 306 P CA -0.026 63.104 63.100 0.050 0.000 0.776 306 P CB 0.417 32.179 31.700 0.104 0.000 0.876 307 K N 2.055 122.377 120.400 -0.129 0.000 2.491 307 K HA -0.066 4.254 4.320 0.001 0.000 0.279 307 K C 0.076 176.651 176.600 -0.042 0.000 1.026 307 K CA 0.321 56.570 56.287 -0.063 0.000 1.070 307 K CB -0.416 31.986 32.500 -0.165 0.000 0.887 307 K HN 0.512 nan 8.250 nan 0.000 0.481 308 Y N 3.161 123.326 120.300 -0.225 0.000 2.496 308 Y HA 0.122 4.672 4.550 0.001 0.000 0.334 308 Y C -0.379 175.429 175.900 -0.153 0.000 1.080 308 Y CA -0.004 57.816 58.100 -0.466 0.000 1.355 308 Y CB 0.614 38.907 38.460 -0.278 0.000 1.193 308 Y HN 0.249 nan 8.280 nan 0.000 0.523 309 V N 7.765 127.278 119.914 -0.669 0.000 2.709 309 V HA 0.258 4.379 4.120 0.001 0.000 0.308 309 V C -0.657 175.084 176.094 -0.588 0.000 1.062 309 V CA -1.352 60.682 62.300 -0.444 0.000 0.901 309 V CB 2.034 33.749 31.823 -0.180 0.000 1.003 309 V HN 0.703 nan 8.190 nan 0.000 0.425 310 K N 3.959 124.113 120.400 -0.410 0.000 2.187 310 K HA 0.447 4.767 4.320 0.001 0.000 0.242 310 K C -0.116 176.363 176.600 -0.203 0.000 1.179 310 K CA 0.097 56.199 56.287 -0.309 0.000 1.097 310 K CB -0.005 32.383 32.500 -0.187 0.000 1.634 310 K HN 0.827 nan 8.250 nan 0.000 0.335 311 S N 0.780 116.363 115.700 -0.194 0.000 2.656 311 S HA 0.351 4.822 4.470 0.001 0.000 0.273 311 S C -0.106 174.437 174.600 -0.095 0.000 1.168 311 S CA -0.982 57.138 58.200 -0.133 0.000 0.817 311 S CB 1.120 64.232 63.200 -0.147 0.000 1.146 311 S HN 0.341 nan 8.310 nan 0.000 0.475 312 N N 0.388 119.045 118.700 -0.073 0.000 2.436 312 N HA 0.284 5.024 4.740 0.001 0.000 0.178 312 N C -0.174 175.311 175.510 -0.042 0.000 1.026 312 N CA 0.668 53.690 53.050 -0.046 0.000 0.880 312 N CB -0.127 38.339 38.487 -0.036 0.000 1.061 312 N HN 0.543 nan 8.380 nan 0.000 0.434 313 R N -0.063 120.405 120.500 -0.055 0.000 2.686 313 R HA 0.543 4.883 4.340 0.001 0.000 0.283 313 R C -1.011 175.244 176.300 -0.075 0.000 0.978 313 R CA -0.561 55.510 56.100 -0.048 0.000 0.897 313 R CB 2.132 32.408 30.300 -0.039 0.000 1.192 313 R HN -0.086 nan 8.270 nan 0.000 0.457 314 L N 2.784 123.964 121.223 -0.071 0.000 2.388 314 L HA 0.467 4.807 4.340 0.001 0.000 0.267 314 L C -1.060 175.782 176.870 -0.047 0.000 0.995 314 L CA -0.844 53.941 54.840 -0.093 0.000 0.864 314 L CB 1.934 43.892 42.059 -0.170 0.000 1.216 314 L HN 0.296 nan 8.230 nan 0.000 0.430 315 V N 4.361 124.251 119.914 -0.039 0.000 2.376 315 V HA 0.390 4.510 4.120 0.001 0.000 0.287 315 V C -0.362 175.726 176.094 -0.010 0.000 1.015 315 V CA -0.458 61.832 62.300 -0.016 0.000 0.834 315 V CB 2.163 33.978 31.823 -0.012 0.000 1.001 315 V HN 0.392 nan 8.190 nan 0.000 0.428 316 L N 4.434 125.658 121.223 0.002 0.000 2.295 316 L HA 0.818 5.158 4.340 0.001 0.000 0.285 316 L C 0.639 177.520 176.870 0.019 0.000 1.035 316 L CA -0.144 54.700 54.840 0.006 0.000 0.806 316 L CB 1.594 43.660 42.059 0.013 0.000 1.214 316 L HN 0.738 nan 8.230 nan 0.000 0.426 317 A N 3.390 126.221 122.820 0.017 0.000 2.451 317 A HA 0.443 4.763 4.320 0.001 0.000 0.266 317 A C 0.830 178.441 177.584 0.044 0.000 1.119 317 A CA 0.242 52.298 52.037 0.031 0.000 0.786 317 A CB -0.161 18.851 19.000 0.020 0.000 1.061 317 A HN 0.927 nan 8.150 nan 0.000 0.503 318 T N 2.755 117.354 114.554 0.075 0.000 2.837 318 T HA 0.215 4.565 4.350 0.001 0.000 0.242 318 T C 1.621 176.382 174.700 0.102 0.000 1.044 318 T CA 0.868 63.013 62.100 0.074 0.000 1.202 318 T CB -0.641 68.274 68.868 0.078 0.000 0.905 318 T HN 0.826 nan 8.240 nan 0.000 0.413 319 G N 1.628 110.563 108.800 0.225 0.000 2.529 319 G HA2 0.536 4.496 3.960 0.001 0.000 0.234 319 G HA3 0.536 4.496 3.960 0.001 0.000 0.234 319 G C -0.226 174.776 174.900 0.169 0.000 1.527 319 G CA -0.388 44.909 45.100 0.330 0.000 1.062 319 G HN 0.577 nan 8.290 nan 0.000 0.558 320 L N -3.371 117.945 121.223 0.156 0.000 2.235 320 L HA 0.684 5.025 4.340 0.001 0.000 0.260 320 L C -0.007 176.880 176.870 0.028 0.000 1.025 320 L CA -1.415 53.459 54.840 0.056 0.000 0.836 320 L CB 1.375 43.448 42.059 0.023 0.000 1.395 320 L HN 0.238 nan 8.230 nan 0.000 0.443 321 R N 1.644 122.135 120.500 -0.015 0.000 2.561 321 R HA -0.004 4.337 4.340 0.001 0.000 0.347 321 R C -0.332 176.000 176.300 0.052 0.000 0.916 321 R CA 0.274 56.374 56.100 -0.000 0.000 1.063 321 R CB -0.573 29.710 30.300 -0.027 0.000 0.916 321 R HN 0.557 nan 8.270 nan 0.000 0.410 322 N N 1.774 120.482 118.700 0.013 0.000 2.415 322 N HA 0.007 4.748 4.740 0.001 0.000 0.246 322 N C -0.742 174.772 175.510 0.008 0.000 1.078 322 N CA -0.193 52.855 53.050 -0.002 0.000 0.942 322 N CB 0.666 39.115 38.487 -0.064 0.000 1.140 322 N HN 0.480 nan 8.380 nan 0.000 0.501 323 S N 3.706 119.426 115.700 0.033 0.000 2.475 323 S HA 0.364 4.835 4.470 0.001 0.000 0.249 323 S C -1.604 172.997 174.600 0.001 0.000 1.298 323 S CA -1.119 57.095 58.200 0.023 0.000 1.125 323 S CB 0.731 63.961 63.200 0.049 0.000 1.054 323 S HN 0.481 nan 8.310 nan 0.000 0.484 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 324 P CB 0.000 31.684 31.700 -0.027 0.000 0.726