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 2z2a_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANAGTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.554 174.600 -0.076 0.000 1.055 4 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 4 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 5 Q N 1.646 121.378 119.800 -0.113 0.000 2.361 5 Q HA 0.473 4.813 4.340 -0.000 0.000 0.276 5 Q C -0.912 175.128 176.000 0.067 0.000 1.022 5 Q CA -0.073 55.717 55.803 -0.021 0.000 0.898 5 Q CB 0.702 29.439 28.738 -0.003 0.000 1.246 5 Q HN 0.688 nan 8.270 nan 0.000 0.410 6 V N 5.325 125.333 119.914 0.156 0.000 2.555 6 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 6 V C -0.324 175.918 176.094 0.246 0.000 1.038 6 V CA -0.708 61.719 62.300 0.212 0.000 0.887 6 V CB 1.753 33.644 31.823 0.112 0.000 0.991 6 V HN 0.699 nan 8.190 nan 0.000 0.434 7 L N 4.590 125.968 121.223 0.259 0.000 2.318 7 L HA 0.520 4.860 4.340 -0.000 0.000 0.277 7 L C -0.076 176.864 176.870 0.116 0.000 1.008 7 L CA -0.362 54.543 54.840 0.110 0.000 0.846 7 L CB 1.459 43.444 42.059 -0.125 0.000 1.220 7 L HN 0.600 nan 8.230 nan 0.000 0.423 8 K N 5.178 125.638 120.400 0.100 0.000 2.172 8 K HA 0.696 5.016 4.320 -0.000 0.000 0.276 8 K C -0.792 175.900 176.600 0.153 0.000 1.013 8 K CA -0.461 55.893 56.287 0.111 0.000 0.913 8 K CB 1.253 33.780 32.500 0.044 0.000 1.055 8 K HN 0.597 nan 8.250 nan 0.000 0.461 9 I N -0.465 120.224 120.570 0.199 0.000 2.865 9 I HA 0.483 4.652 4.170 -0.000 0.000 0.302 9 I C -0.728 175.522 176.117 0.222 0.000 1.140 9 I CA -1.449 59.958 61.300 0.178 0.000 1.021 9 I CB 1.936 39.960 38.000 0.040 0.000 1.233 9 I HN 0.477 nan 8.210 nan 0.000 0.427 10 R N 2.301 122.851 120.500 0.083 0.000 2.638 10 R HA 0.097 4.437 4.340 -0.000 0.000 0.268 10 R C 0.175 176.350 176.300 -0.208 0.000 1.006 10 R CA -0.232 55.689 56.100 -0.300 0.000 1.088 10 R CB 0.277 30.400 30.300 -0.294 0.000 0.950 10 R HN 0.574 nan 8.270 nan 0.000 0.419 11 R N 4.383 124.725 120.500 -0.263 0.000 2.504 11 R HA -0.012 4.328 4.340 -0.000 0.000 0.291 11 R C -1.983 174.228 176.300 -0.149 0.000 0.974 11 R CA -0.801 55.192 56.100 -0.179 0.000 1.077 11 R CB 0.354 30.553 30.300 -0.168 0.000 0.926 11 R HN 0.373 nan 8.270 nan 0.000 0.407 12 P HA 0.190 nan 4.420 nan 0.000 0.279 12 P C -1.177 176.152 177.300 0.048 0.000 1.282 12 P CA -0.215 62.846 63.100 -0.065 0.000 0.788 12 P CB 0.941 32.591 31.700 -0.083 0.000 1.139 13 D N -0.983 119.464 120.400 0.078 0.000 2.581 13 D HA 0.246 4.886 4.640 -0.000 0.000 0.232 13 D C -1.211 174.895 176.300 -0.324 0.000 1.143 13 D CA 0.040 53.936 54.000 -0.173 0.000 0.881 13 D CB 1.912 42.335 40.800 -0.628 0.000 1.500 13 D HN 0.296 nan 8.370 nan 0.000 0.458 14 D N 0.450 120.478 120.400 -0.621 0.000 2.453 14 D HA 0.198 4.838 4.640 -0.000 0.000 0.238 14 D C -0.364 175.601 176.300 -0.558 0.000 1.088 14 D CA -0.564 53.097 54.000 -0.565 0.000 0.854 14 D CB 0.410 40.778 40.800 -0.720 0.000 1.076 14 D HN 0.351 nan 8.370 nan 0.000 0.533 15 W N 2.139 123.432 121.300 -0.013 0.000 3.405 15 W HA 0.173 4.833 4.660 -0.000 0.000 0.300 15 W C 0.547 177.149 176.519 0.139 0.000 1.286 15 W CA -0.380 56.992 57.345 0.045 0.000 1.762 15 W CB -0.070 29.518 29.460 0.213 0.000 1.087 15 W HN 0.497 nan 8.180 nan 0.000 0.703 16 H N 0.098 119.211 119.070 0.072 0.000 3.289 16 H HA 0.368 4.924 4.556 -0.000 0.000 0.330 16 H C -1.804 173.514 175.328 -0.016 0.000 1.187 16 H CA -0.889 55.185 56.048 0.044 0.000 1.601 16 H CB 0.512 30.332 29.762 0.097 0.000 1.997 16 H HN -0.113 nan 8.280 nan 0.000 0.489 17 L N 4.902 126.172 121.223 0.077 0.000 2.431 17 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 17 L C -1.512 175.287 176.870 -0.118 0.000 0.978 17 L CA -0.461 54.406 54.840 0.045 0.000 0.822 17 L CB 1.709 43.766 42.059 -0.003 0.000 1.310 17 L HN 0.695 nan 8.230 nan 0.000 0.409 18 H N 6.680 125.878 119.070 0.213 0.000 2.541 18 H HA 0.399 4.954 4.556 -0.000 0.000 0.316 18 H C 0.144 175.573 175.328 0.168 0.000 1.043 18 H CA -0.326 55.839 56.048 0.195 0.000 1.232 18 H CB 2.134 32.002 29.762 0.176 0.000 1.406 18 H HN 0.644 nan 8.280 nan 0.000 0.469 19 L N 2.242 123.629 121.223 0.272 0.000 2.664 19 L HA 0.069 4.409 4.340 -0.000 0.000 0.233 19 L C 0.623 177.635 176.870 0.236 0.000 1.113 19 L CA -0.002 54.975 54.840 0.228 0.000 0.896 19 L CB 0.201 42.371 42.059 0.186 0.000 1.163 19 L HN 0.529 nan 8.230 nan 0.000 0.497 20 R N 0.453 121.107 120.500 0.256 0.000 3.923 20 R HA -0.212 4.128 4.340 -0.000 0.000 0.435 20 R C -0.405 176.017 176.300 0.203 0.000 0.241 20 R CA 1.250 57.446 56.100 0.160 0.000 1.381 20 R CB -1.279 29.056 30.300 0.059 0.000 1.052 20 R HN 0.199 nan 8.270 nan 0.000 0.540 21 D N -1.586 118.883 120.400 0.115 0.000 2.677 21 D HA 0.553 5.193 4.640 -0.000 0.000 0.298 21 D C 0.649 177.000 176.300 0.086 0.000 1.250 21 D CA 1.112 55.187 54.000 0.125 0.000 0.888 21 D CB 1.154 41.956 40.800 0.002 0.000 1.397 21 D HN 0.759 nan 8.370 nan 0.000 0.461 22 G N 0.891 109.741 108.800 0.084 0.000 2.582 22 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.288 22 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.288 22 G C 0.702 175.637 174.900 0.058 0.000 1.247 22 G CA 0.875 46.011 45.100 0.060 0.000 0.972 22 G HN 0.567 nan 8.290 nan 0.000 0.557 23 D N -0.289 120.137 120.400 0.043 0.000 2.144 23 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 23 D C 2.457 178.778 176.300 0.035 0.000 0.984 23 D CA 1.825 55.848 54.000 0.038 0.000 0.834 23 D CB -0.238 40.581 40.800 0.032 0.000 0.955 23 D HN 0.422 nan 8.370 nan 0.000 0.465 24 M N 0.435 120.051 119.600 0.027 0.000 2.086 24 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 24 M C 1.972 178.288 176.300 0.026 0.000 1.067 24 M CA 1.228 56.530 55.300 0.004 0.000 1.116 24 M CB -0.323 32.265 32.600 -0.021 0.000 1.348 24 M HN 0.107 nan 8.290 nan 0.000 0.407 25 L N 0.057 121.318 121.223 0.065 0.000 2.021 25 L HA -0.327 4.013 4.340 -0.000 0.000 0.215 25 L C 2.094 179.013 176.870 0.082 0.000 1.074 25 L CA 2.001 56.901 54.840 0.100 0.000 0.760 25 L CB -0.501 41.649 42.059 0.151 0.000 0.889 25 L HN 0.367 nan 8.230 nan 0.000 0.433 26 K N -0.815 119.625 120.400 0.068 0.000 2.063 26 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 26 K C 1.895 178.533 176.600 0.064 0.000 1.048 26 K CA 2.077 58.397 56.287 0.055 0.000 0.928 26 K CB -0.334 32.192 32.500 0.043 0.000 0.713 26 K HN 0.446 nan 8.250 nan 0.000 0.442 27 T N 0.715 115.312 114.554 0.073 0.000 2.777 27 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 27 T C 2.004 176.835 174.700 0.218 0.000 1.040 27 T CA 1.563 63.732 62.100 0.114 0.000 1.141 27 T CB -0.081 68.830 68.868 0.071 0.000 0.868 27 T HN 0.224 nan 8.240 nan 0.000 0.444 28 V N -0.541 119.479 119.914 0.176 0.000 3.174 28 V HA 0.112 4.232 4.120 -0.000 0.000 0.254 28 V C 2.316 178.597 176.094 0.311 0.000 1.120 28 V CA 0.404 62.892 62.300 0.315 0.000 1.114 28 V CB -0.943 30.962 31.823 0.137 0.000 0.756 28 V HN 0.250 nan 8.190 nan 0.000 0.467 29 V N 1.153 121.156 119.914 0.148 0.000 2.282 29 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 29 V C 0.490 176.577 176.094 -0.011 0.000 1.057 29 V CA 3.091 65.412 62.300 0.036 0.000 1.032 29 V CB -1.888 29.939 31.823 0.006 0.000 0.645 29 V HN 0.497 nan 8.190 nan 0.000 0.447 30 P HA -0.161 nan 4.420 nan 0.000 0.218 30 P C 1.292 178.542 177.300 -0.083 0.000 1.148 30 P CA 1.465 64.536 63.100 -0.049 0.000 0.822 30 P CB -0.136 31.473 31.700 -0.151 0.000 0.784 31 Y N -1.243 119.114 120.300 0.093 0.000 2.352 31 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 31 Y C 2.377 178.320 175.900 0.071 0.000 1.136 31 Y CA 1.448 59.603 58.100 0.093 0.000 1.227 31 Y CB -1.173 37.370 38.460 0.138 0.000 0.991 31 Y HN -0.033 nan 8.280 nan 0.000 0.545 32 T N -1.290 113.339 114.554 0.126 0.000 2.866 32 T HA -0.123 4.227 4.350 -0.000 0.000 0.250 32 T C 2.139 176.757 174.700 -0.138 0.000 1.033 32 T CA 1.374 63.493 62.100 0.033 0.000 1.145 32 T CB -0.419 68.332 68.868 -0.195 0.000 0.866 32 T HN 0.446 nan 8.240 nan 0.000 0.434 33 S N 2.545 118.021 115.700 -0.373 0.000 2.423 33 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 33 S C 1.965 176.452 174.600 -0.188 0.000 1.014 33 S CA 1.263 59.256 58.200 -0.345 0.000 0.965 33 S CB -0.551 62.566 63.200 -0.139 0.000 0.785 33 S HN 0.801 nan 8.310 nan 0.000 0.495 34 E N 1.178 121.192 120.200 -0.309 0.000 2.150 34 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 34 E C 1.849 178.225 176.600 -0.374 0.000 0.985 34 E CA 1.249 57.230 56.400 -0.699 0.000 0.814 34 E CB -0.402 29.042 29.700 -0.426 0.000 0.752 34 E HN 0.650 nan 8.360 nan 0.000 0.466 35 I N -1.018 119.412 120.570 -0.234 0.000 3.300 35 I HA 0.066 4.236 4.170 -0.000 0.000 0.279 35 I C 0.287 176.167 176.117 -0.395 0.000 1.172 35 I CA -0.187 60.909 61.300 -0.340 0.000 1.431 35 I CB 0.364 38.079 38.000 -0.475 0.000 1.240 35 I HN -0.052 nan 8.210 nan 0.000 0.453 36 Y N 0.750 121.024 120.300 -0.044 0.000 2.323 36 Y HA 0.385 4.934 4.550 -0.000 0.000 0.331 36 Y C 1.365 177.320 175.900 0.091 0.000 1.092 36 Y CA -0.376 57.721 58.100 -0.005 0.000 1.150 36 Y CB 1.253 39.710 38.460 -0.005 0.000 1.200 36 Y HN -0.085 nan 8.280 nan 0.000 0.472 37 G N 2.818 111.689 108.800 0.120 0.000 2.394 37 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.215 37 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.215 37 G C 0.360 175.239 174.900 -0.034 0.000 1.165 37 G CA 0.220 45.347 45.100 0.045 0.000 0.784 37 G HN 0.511 nan 8.290 nan 0.000 0.535 38 R N -1.257 119.167 120.500 -0.126 0.000 2.808 38 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 38 R C -1.337 174.769 176.300 -0.324 0.000 0.995 38 R CA -0.473 55.400 56.100 -0.378 0.000 0.917 38 R CB 2.292 32.307 30.300 -0.474 0.000 1.217 38 R HN 0.217 nan 8.270 nan 0.000 0.471 39 A N 1.836 124.448 122.820 -0.347 0.000 2.515 39 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 39 A C -1.054 176.350 177.584 -0.300 0.000 1.059 39 A CA -0.720 51.131 52.037 -0.310 0.000 0.698 39 A CB 1.249 20.259 19.000 0.016 0.000 1.289 39 A HN 0.508 nan 8.150 nan 0.000 0.404 40 I N 2.759 123.156 120.570 -0.289 0.000 2.406 40 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 40 I C -0.096 175.972 176.117 -0.083 0.000 1.101 40 I CA 0.156 61.381 61.300 -0.124 0.000 1.334 40 I CB 0.538 38.536 38.000 -0.003 0.000 1.421 40 I HN 0.289 nan 8.210 nan 0.000 0.513 41 V N 7.735 127.623 119.914 -0.044 0.000 2.389 41 V HA 0.188 4.308 4.120 -0.000 0.000 0.264 41 V C 0.817 176.932 176.094 0.035 0.000 1.049 41 V CA -0.579 61.720 62.300 -0.002 0.000 0.932 41 V CB 0.933 32.752 31.823 -0.007 0.000 1.011 41 V HN 0.566 nan 8.190 nan 0.000 0.475 42 M N 8.064 127.629 119.600 -0.059 0.000 2.226 42 M HA 0.265 4.745 4.480 -0.000 0.000 0.324 42 M C -1.457 174.965 176.300 0.204 0.000 1.112 42 M CA -2.178 53.095 55.300 -0.044 0.000 1.176 42 M CB 0.567 32.963 32.600 -0.341 0.000 1.430 42 M HN 0.329 nan 8.290 nan 0.000 0.462 43 P HA 0.092 nan 4.420 nan 0.000 0.272 43 P C -0.292 177.243 177.300 0.391 0.000 1.408 43 P CA 0.111 63.409 63.100 0.330 0.000 0.996 43 P CB -0.276 31.613 31.700 0.314 0.000 1.481 44 N N 1.343 120.288 118.700 0.409 0.000 3.091 44 N HA 0.045 4.784 4.740 -0.000 0.000 0.301 44 N C 0.069 175.670 175.510 0.152 0.000 1.325 44 N CA -0.073 53.180 53.050 0.340 0.000 1.143 44 N CB -0.787 37.813 38.487 0.189 0.000 1.450 44 N HN 0.166 nan 8.380 nan 0.000 0.542 45 L N -0.227 121.033 121.223 0.061 0.000 2.475 45 L HA 0.433 4.773 4.340 -0.000 0.000 0.253 45 L C 0.638 177.477 176.870 -0.051 0.000 1.198 45 L CA -0.902 53.910 54.840 -0.048 0.000 0.814 45 L CB 0.380 42.321 42.059 -0.197 0.000 1.134 45 L HN 0.248 nan 8.230 nan 0.000 0.478 46 A N 1.887 124.678 122.820 -0.048 0.000 2.394 46 A HA 0.603 4.923 4.320 -0.000 0.000 0.333 46 A C -1.989 175.576 177.584 -0.032 0.000 1.397 46 A CA -1.078 50.946 52.037 -0.022 0.000 0.884 46 A CB -0.405 18.598 19.000 0.006 0.000 1.147 46 A HN 0.549 nan 8.150 nan 0.000 0.505 47 P HA 0.496 nan 4.420 nan 0.000 0.276 47 P C -2.902 174.285 177.300 -0.188 0.000 1.244 47 P CA -1.348 61.672 63.100 -0.134 0.000 0.801 47 P CB 0.429 32.033 31.700 -0.159 0.000 1.006 48 P HA 0.021 nan 4.420 nan 0.000 0.272 48 P C -0.405 176.825 177.300 -0.116 0.000 1.240 48 P CA -0.150 62.813 63.100 -0.228 0.000 0.791 48 P CB 0.394 31.748 31.700 -0.575 0.000 0.978 49 V N 1.923 121.855 119.914 0.030 0.000 2.356 49 V HA 0.138 4.258 4.120 -0.000 0.000 0.258 49 V C 1.418 177.602 176.094 0.150 0.000 1.065 49 V CA 0.663 63.032 62.300 0.116 0.000 0.935 49 V CB -0.400 31.552 31.823 0.215 0.000 1.061 49 V HN 0.820 nan 8.190 nan 0.000 0.484 50 T N -0.555 114.063 114.554 0.107 0.000 3.170 50 T HA 0.234 4.584 4.350 -0.000 0.000 0.288 50 T C 0.366 175.165 174.700 0.165 0.000 0.992 50 T CA 0.304 62.456 62.100 0.087 0.000 0.909 50 T CB 0.298 69.163 68.868 -0.005 0.000 1.133 50 T HN 0.682 nan 8.240 nan 0.000 0.530 51 T N -1.848 112.868 114.554 0.271 0.000 2.900 51 T HA 0.582 4.932 4.350 -0.000 0.000 0.303 51 T C 1.025 175.914 174.700 0.315 0.000 1.142 51 T CA -0.487 61.778 62.100 0.275 0.000 1.007 51 T CB 1.672 70.618 68.868 0.130 0.000 1.156 51 T HN -0.193 nan 8.240 nan 0.000 0.490 52 V N 1.121 121.123 119.914 0.147 0.000 2.332 52 V HA -0.140 3.979 4.120 -0.000 0.000 0.248 52 V C 2.767 178.814 176.094 -0.079 0.000 1.055 52 V CA 2.388 64.593 62.300 -0.158 0.000 1.038 52 V CB -0.873 30.854 31.823 -0.160 0.000 0.651 52 V HN 1.080 nan 8.190 nan 0.000 0.450 53 E N 0.298 120.497 120.200 -0.002 0.000 2.077 53 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 53 E C 2.241 178.861 176.600 0.034 0.000 0.989 53 E CA 1.410 57.813 56.400 0.006 0.000 0.800 53 E CB -0.238 29.472 29.700 0.017 0.000 0.746 53 E HN 0.567 nan 8.360 nan 0.000 0.452 54 A N 1.048 123.908 122.820 0.067 0.000 1.933 54 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 54 A C 2.355 180.027 177.584 0.146 0.000 1.175 54 A CA 1.755 53.847 52.037 0.092 0.000 0.628 54 A CB -0.670 18.384 19.000 0.091 0.000 0.814 54 A HN 0.417 nan 8.150 nan 0.000 0.444 55 A N -0.621 122.290 122.820 0.151 0.000 1.898 55 A HA 0.055 4.374 4.320 -0.000 0.000 0.216 55 A C 2.209 179.841 177.584 0.080 0.000 1.181 55 A CA 1.610 53.753 52.037 0.176 0.000 0.620 55 A CB -0.843 18.225 19.000 0.114 0.000 0.819 55 A HN 0.355 nan 8.150 nan 0.000 0.442 56 V N -0.086 119.828 119.914 0.000 0.000 2.295 56 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 56 V C 3.049 179.162 176.094 0.032 0.000 1.049 56 V CA 2.039 64.330 62.300 -0.015 0.000 1.024 56 V CB -1.182 30.618 31.823 -0.039 0.000 0.648 56 V HN 0.608 nan 8.190 nan 0.000 0.447 57 A N -1.159 121.701 122.820 0.066 0.000 1.898 57 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 57 A C 2.200 179.878 177.584 0.156 0.000 1.181 57 A CA 1.799 53.887 52.037 0.086 0.000 0.620 57 A CB -0.712 18.334 19.000 0.078 0.000 0.819 57 A HN 0.588 nan 8.150 nan 0.000 0.442 58 Y N 0.668 120.988 120.300 0.034 0.000 2.200 58 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 58 Y C 2.427 178.355 175.900 0.047 0.000 1.137 58 Y CA 1.724 59.853 58.100 0.049 0.000 1.163 58 Y CB -0.698 37.804 38.460 0.070 0.000 0.988 58 Y HN 0.373 nan 8.280 nan 0.000 0.518 59 R N -0.092 120.393 120.500 -0.024 0.000 2.103 59 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 59 R C 2.331 178.589 176.300 -0.069 0.000 1.142 59 R CA 2.139 58.167 56.100 -0.119 0.000 0.960 59 R CB -0.337 29.917 30.300 -0.077 0.000 0.858 59 R HN 0.336 nan 8.270 nan 0.000 0.439 60 Q N 0.434 120.227 119.800 -0.012 0.000 2.119 60 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 60 Q C 1.910 177.922 176.000 0.020 0.000 0.972 60 Q CA 1.646 57.450 55.803 0.001 0.000 0.847 60 Q CB 0.005 28.750 28.738 0.012 0.000 0.903 60 Q HN 0.322 nan 8.270 nan 0.000 0.433 61 R N -0.392 120.140 120.500 0.053 0.000 2.096 61 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 61 R C 2.247 178.576 176.300 0.048 0.000 1.127 61 R CA 1.509 57.655 56.100 0.078 0.000 0.968 61 R CB -0.380 30.019 30.300 0.164 0.000 0.861 61 R HN 0.356 nan 8.270 nan 0.000 0.440 62 I N 0.747 121.307 120.570 -0.016 0.000 2.202 62 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 62 I C 2.256 178.399 176.117 0.043 0.000 1.091 62 I CA 1.193 62.483 61.300 -0.016 0.000 1.368 62 I CB -0.259 37.674 38.000 -0.113 0.000 1.058 62 I HN 0.110 nan 8.210 nan 0.000 0.410 63 L N 0.401 121.638 121.223 0.024 0.000 2.042 63 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 63 L C 2.169 179.058 176.870 0.031 0.000 1.076 63 L CA 1.315 56.177 54.840 0.037 0.000 0.749 63 L CB -0.877 41.184 42.059 0.003 0.000 0.893 63 L HN 0.289 nan 8.230 nan 0.000 0.432 64 D N 0.348 120.761 120.400 0.022 0.000 2.203 64 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 64 D C 1.955 178.264 176.300 0.015 0.000 0.997 64 D CA 1.661 55.672 54.000 0.018 0.000 0.863 64 D CB -0.011 40.804 40.800 0.024 0.000 0.928 64 D HN 0.397 nan 8.370 nan 0.000 0.458 65 A N 0.119 122.954 122.820 0.024 0.000 2.275 65 A HA 0.174 4.493 4.320 -0.000 0.000 0.212 65 A C 0.823 178.403 177.584 -0.006 0.000 1.201 65 A CA -0.178 51.868 52.037 0.015 0.000 0.843 65 A CB 0.393 19.413 19.000 0.034 0.000 0.873 65 A HN 0.025 nan 8.150 nan 0.000 0.492 66 V N 2.585 122.503 119.914 0.006 0.000 2.470 66 V HA 0.164 4.284 4.120 -0.000 0.000 0.276 66 V C -2.165 173.854 176.094 -0.125 0.000 1.040 66 V CA -1.317 60.973 62.300 -0.017 0.000 1.008 66 V CB 0.431 32.310 31.823 0.094 0.000 0.990 66 V HN 0.269 nan 8.190 nan 0.000 0.477 67 P HA 0.156 nan 4.420 nan 0.000 0.267 67 P C -0.122 176.941 177.300 -0.394 0.000 1.200 67 P CA -0.060 62.794 63.100 -0.410 0.000 0.772 67 P CB 0.438 31.732 31.700 -0.676 0.000 0.855 68 A N 2.419 125.108 122.820 -0.219 0.000 2.567 68 A HA 0.390 4.710 4.320 -0.000 0.000 0.240 68 A C 1.564 179.103 177.584 -0.076 0.000 1.053 68 A CA 0.853 52.824 52.037 -0.110 0.000 0.755 68 A CB -1.382 17.580 19.000 -0.063 0.000 0.978 68 A HN 0.898 nan 8.150 nan 0.000 0.507 69 G N 1.609 110.411 108.800 0.004 0.000 2.217 69 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 69 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 69 G C 0.183 175.201 174.900 0.196 0.000 0.990 69 G CA 0.481 45.631 45.100 0.084 0.000 0.627 69 G HN 1.099 nan 8.290 nan 0.000 0.522 70 H N 1.093 120.175 119.070 0.019 0.000 2.722 70 H HA 0.345 4.901 4.556 -0.000 0.000 0.328 70 H C -0.652 174.715 175.328 0.066 0.000 1.067 70 H CA -0.186 55.884 56.048 0.035 0.000 1.447 70 H CB 1.225 31.005 29.762 0.030 0.000 1.469 70 H HN 0.105 nan 8.280 nan 0.000 0.544 71 D N 4.631 125.129 120.400 0.164 0.000 2.524 71 D HA 0.061 4.701 4.640 -0.000 0.000 0.222 71 D C -1.254 175.134 176.300 0.146 0.000 1.142 71 D CA -0.302 53.761 54.000 0.106 0.000 0.973 71 D CB -0.573 40.251 40.800 0.040 0.000 1.025 71 D HN 0.249 nan 8.370 nan 0.000 0.519 72 F N 1.709 121.666 119.950 0.011 0.000 2.529 72 F HA 0.470 4.996 4.527 -0.000 0.000 0.320 72 F C -0.990 174.788 175.800 -0.036 0.000 1.118 72 F CA -0.589 57.406 58.000 -0.009 0.000 0.915 72 F CB 2.067 41.086 39.000 0.031 0.000 1.161 72 F HN -0.120 nan 8.300 nan 0.000 0.445 73 T N 7.700 121.683 114.554 -0.952 0.000 2.833 73 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 73 T C -2.892 171.172 174.700 -1.060 0.000 1.015 73 T CA -1.302 60.332 62.100 -0.776 0.000 0.963 73 T CB 1.494 70.118 68.868 -0.407 0.000 0.955 73 T HN 0.314 nan 8.240 nan 0.000 0.449 74 P HA 0.317 nan 4.420 nan 0.000 0.281 74 P C -0.848 176.270 177.300 -0.302 0.000 1.252 74 P CA -0.480 62.317 63.100 -0.505 0.000 0.778 74 P CB 0.845 32.394 31.700 -0.252 0.000 0.895 75 L N 4.305 125.386 121.223 -0.237 0.000 2.262 75 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 75 L C 0.751 177.607 176.870 -0.022 0.000 1.035 75 L CA -0.720 54.044 54.840 -0.126 0.000 0.820 75 L CB 0.777 42.749 42.059 -0.144 0.000 1.204 75 L HN 0.192 nan 8.230 nan 0.000 0.424 76 M N 2.376 122.005 119.600 0.048 0.000 2.247 76 M HA 0.420 4.900 4.480 -0.000 0.000 0.326 76 M C 0.389 176.857 176.300 0.280 0.000 1.134 76 M CA -0.257 55.136 55.300 0.155 0.000 1.136 76 M CB 1.052 33.757 32.600 0.175 0.000 1.454 76 M HN 0.563 nan 8.290 nan 0.000 0.467 77 T N -1.884 112.844 114.554 0.290 0.000 2.916 77 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 77 T C -0.751 173.997 174.700 0.080 0.000 1.055 77 T CA -0.885 61.330 62.100 0.191 0.000 1.009 77 T CB 1.941 70.855 68.868 0.076 0.000 1.118 77 T HN 0.774 nan 8.240 nan 0.000 0.497 78 C N 2.553 121.633 119.300 -0.367 0.000 2.303 78 C HA 0.562 5.022 4.460 -0.000 0.000 0.326 78 C C -0.143 174.763 174.990 -0.139 0.000 1.285 78 C CA -0.910 57.778 59.018 -0.550 0.000 1.675 78 C CB -0.976 25.992 27.740 -1.288 0.000 2.289 78 C HN 0.939 nan 8.230 nan 0.000 0.512 79 Y N 6.252 126.506 120.300 -0.076 0.000 2.496 79 Y HA 0.380 4.930 4.550 -0.000 0.000 0.334 79 Y C 0.264 176.156 175.900 -0.013 0.000 1.080 79 Y CA -0.131 57.990 58.100 0.036 0.000 1.355 79 Y CB 0.415 38.924 38.460 0.083 0.000 1.193 79 Y HN 0.592 nan 8.280 nan 0.000 0.523 80 L N 6.672 128.014 121.223 0.198 0.000 2.367 80 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 80 L C 0.338 177.370 176.870 0.270 0.000 1.129 80 L CA -0.076 54.849 54.840 0.141 0.000 0.839 80 L CB 0.678 42.762 42.059 0.041 0.000 1.133 80 L HN 0.715 nan 8.230 nan 0.000 0.453 81 T N -2.516 112.134 114.554 0.159 0.000 2.883 81 T HA 0.259 4.609 4.350 -0.000 0.000 0.296 81 T C 0.367 175.116 174.700 0.080 0.000 1.117 81 T CA -0.822 61.356 62.100 0.131 0.000 1.006 81 T CB 1.896 70.804 68.868 0.066 0.000 1.191 81 T HN 0.414 nan 8.240 nan 0.000 0.508 82 D N 1.069 121.513 120.400 0.072 0.000 2.123 82 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 82 D C 2.193 178.517 176.300 0.039 0.000 0.992 82 D CA 2.197 56.228 54.000 0.052 0.000 0.833 82 D CB -0.175 40.654 40.800 0.048 0.000 0.954 82 D HN 0.698 nan 8.370 nan 0.000 0.455 83 S N -0.477 115.245 115.700 0.036 0.000 2.558 83 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 83 S C 0.791 175.408 174.600 0.028 0.000 0.975 83 S CA -0.508 57.709 58.200 0.028 0.000 0.912 83 S CB -0.223 62.991 63.200 0.024 0.000 0.776 83 S HN 0.139 nan 8.310 nan 0.000 0.526 84 L N 3.664 124.907 121.223 0.032 0.000 2.584 84 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 84 L C -0.118 176.772 176.870 0.034 0.000 1.195 84 L CA 0.313 55.174 54.840 0.034 0.000 0.920 84 L CB -0.018 42.060 42.059 0.032 0.000 1.173 84 L HN 0.117 nan 8.230 nan 0.000 0.489 85 D N 7.276 127.701 120.400 0.041 0.000 2.358 85 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 85 D C -1.742 174.585 176.300 0.046 0.000 1.223 85 D CA -1.889 52.136 54.000 0.042 0.000 0.886 85 D CB 1.515 42.343 40.800 0.046 0.000 1.120 85 D HN 0.404 nan 8.370 nan 0.000 0.482 86 P HA -0.124 nan 4.420 nan 0.000 0.218 86 P C 0.798 178.129 177.300 0.052 0.000 1.146 86 P CA 0.778 63.898 63.100 0.033 0.000 0.813 86 P CB 0.311 32.022 31.700 0.019 0.000 0.778 87 N N -0.496 118.237 118.700 0.055 0.000 2.244 87 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 87 N C 1.738 177.303 175.510 0.092 0.000 1.016 87 N CA 1.035 54.124 53.050 0.065 0.000 0.866 87 N CB -0.589 37.928 38.487 0.050 0.000 0.980 87 N HN 0.235 nan 8.380 nan 0.000 0.430 88 E N 0.754 121.015 120.200 0.102 0.000 2.047 88 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 88 E C 1.845 178.589 176.600 0.241 0.000 0.987 88 E CA 0.551 57.039 56.400 0.147 0.000 0.799 88 E CB -0.337 29.444 29.700 0.136 0.000 0.752 88 E HN 0.138 nan 8.360 nan 0.000 0.449 89 L N 1.290 122.635 121.223 0.202 0.000 2.017 89 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 89 L C 2.304 179.344 176.870 0.282 0.000 1.073 89 L CA 2.402 57.379 54.840 0.229 0.000 0.745 89 L CB -0.732 41.357 42.059 0.050 0.000 0.894 89 L HN 0.326 nan 8.230 nan 0.000 0.432 90 E N -0.699 119.610 120.200 0.181 0.000 2.085 90 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 90 E C 2.444 179.181 176.600 0.228 0.000 0.994 90 E CA 1.392 57.907 56.400 0.192 0.000 0.801 90 E CB -0.185 29.586 29.700 0.120 0.000 0.743 90 E HN 0.456 nan 8.360 nan 0.000 0.453 91 R N -0.378 120.225 120.500 0.172 0.000 2.075 91 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 91 R C 2.405 178.765 176.300 0.099 0.000 1.126 91 R CA 1.517 57.686 56.100 0.115 0.000 0.963 91 R CB -0.537 29.810 30.300 0.079 0.000 0.858 91 R HN 0.276 nan 8.270 nan 0.000 0.435 92 G N 0.052 108.940 108.800 0.146 0.000 2.422 92 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 92 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 92 G C 1.216 176.187 174.900 0.118 0.000 1.146 92 G CA 0.587 45.660 45.100 -0.045 0.000 0.769 92 G HN 0.387 nan 8.290 nan 0.000 0.547 93 F N 2.110 122.172 119.950 0.188 0.000 2.113 93 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 93 F C 2.382 178.219 175.800 0.062 0.000 1.103 93 F CA 1.495 59.583 58.000 0.147 0.000 1.248 93 F CB -0.208 38.879 39.000 0.144 0.000 0.999 93 F HN 0.040 nan 8.300 nan 0.000 0.475 94 N N 0.729 119.469 118.700 0.067 0.000 2.223 94 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 94 N C 1.386 176.828 175.510 -0.114 0.000 1.016 94 N CA 1.535 54.549 53.050 -0.060 0.000 0.863 94 N CB -0.434 38.078 38.487 0.042 0.000 0.983 94 N HN 0.530 nan 8.380 nan 0.000 0.429 95 E N -0.611 119.538 120.200 -0.084 0.000 2.489 95 E HA 0.153 4.502 4.350 -0.000 0.000 0.193 95 E C 0.747 177.270 176.600 -0.128 0.000 1.057 95 E CA 0.147 56.488 56.400 -0.098 0.000 0.866 95 E CB 0.126 29.773 29.700 -0.089 0.000 0.916 95 E HN 0.366 nan 8.360 nan 0.000 0.500 96 G N 0.851 109.554 108.800 -0.162 0.000 2.162 96 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 96 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 96 G C 1.052 175.884 174.900 -0.114 0.000 0.976 96 G CA 0.514 45.524 45.100 -0.151 0.000 0.655 96 G HN 0.253 nan 8.290 nan 0.000 0.533 97 V N -0.376 119.447 119.914 -0.152 0.000 2.302 97 V HA 0.212 4.332 4.120 -0.000 0.000 0.243 97 V C 1.444 177.463 176.094 -0.125 0.000 1.036 97 V CA 1.576 63.738 62.300 -0.229 0.000 1.020 97 V CB -0.343 31.215 31.823 -0.441 0.000 0.657 97 V HN 0.343 nan 8.190 nan 0.000 0.453 98 F N 0.239 120.244 119.950 0.093 0.000 2.411 98 F HA 0.254 4.781 4.527 -0.000 0.000 0.355 98 F C 1.457 177.387 175.800 0.215 0.000 1.117 98 F CA -0.426 57.664 58.000 0.151 0.000 1.139 98 F CB 1.311 40.422 39.000 0.186 0.000 1.120 98 F HN -0.149 nan 8.300 nan 0.000 0.493 99 T N 2.229 117.011 114.554 0.380 0.000 2.942 99 T HA 0.214 4.564 4.350 -0.000 0.000 0.265 99 T C 0.612 175.578 174.700 0.443 0.000 1.062 99 T CA 0.987 63.304 62.100 0.361 0.000 1.139 99 T CB 0.125 69.142 68.868 0.248 0.000 0.883 99 T HN 0.668 nan 8.240 nan 0.000 0.468 100 A N -0.325 122.699 122.820 0.340 0.000 2.557 100 A HA 0.874 5.194 4.320 -0.000 0.000 0.292 100 A C -1.370 176.247 177.584 0.054 0.000 1.139 100 A CA -0.385 51.776 52.037 0.206 0.000 0.665 100 A CB 0.690 19.846 19.000 0.260 0.000 1.285 100 A HN 0.352 nan 8.150 nan 0.000 0.433 104 Y N 4.408 124.621 120.300 -0.144 0.000 2.326 104 Y HA 0.610 5.160 4.550 -0.000 0.000 0.324 104 Y C -1.691 174.200 175.900 -0.014 0.000 1.291 104 Y CA -1.675 56.359 58.100 -0.110 0.000 1.348 104 Y CB 0.472 38.824 38.460 -0.180 0.000 1.294 104 Y HN 0.472 nan 8.280 nan 0.000 0.525 105 P HA -0.018 nan 4.420 nan 0.000 0.263 105 P C -0.999 176.398 177.300 0.163 0.000 1.175 105 P CA 0.150 63.331 63.100 0.134 0.000 0.761 105 P CB 0.361 32.105 31.700 0.073 0.000 0.794 106 A N 3.102 126.030 122.820 0.180 0.000 2.386 106 A HA 0.413 4.733 4.320 -0.000 0.000 0.248 106 A C 0.276 177.958 177.584 0.164 0.000 1.082 106 A CA 0.107 52.244 52.037 0.166 0.000 0.789 106 A CB -0.022 19.075 19.000 0.161 0.000 1.025 106 A HN 0.626 nan 8.150 nan 0.000 0.490 107 N N 0.111 118.889 118.700 0.129 0.000 2.537 107 N HA 0.328 5.068 4.740 -0.000 0.000 0.281 107 N C 0.246 175.793 175.510 0.063 0.000 1.097 107 N CA 0.191 53.302 53.050 0.101 0.000 0.964 107 N CB 1.859 40.398 38.487 0.087 0.000 1.588 107 N HN 0.593 nan 8.380 nan 0.000 0.511 108 A N 2.213 125.053 122.820 0.034 0.000 2.070 108 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 108 A C 1.616 179.207 177.584 0.012 0.000 1.159 108 A CA 1.940 53.987 52.037 0.015 0.000 0.656 108 A CB -0.426 18.565 19.000 -0.014 0.000 0.800 108 A HN 0.663 nan 8.150 nan 0.000 0.453 109 G N -1.389 107.418 108.800 0.012 0.000 3.042 109 G HA2 0.252 4.212 3.960 -0.000 0.000 0.212 109 G HA3 0.252 4.212 3.960 -0.000 0.000 0.212 109 G C 0.569 175.472 174.900 0.004 0.000 1.166 109 G CA 0.523 45.625 45.100 0.003 0.000 0.767 109 G HN 0.356 nan 8.290 nan 0.000 0.546 110 T N 1.647 116.214 114.554 0.022 0.000 2.930 110 T HA 0.065 4.415 4.350 -0.000 0.000 0.306 110 T C 0.476 175.188 174.700 0.019 0.000 1.045 110 T CA -0.368 61.747 62.100 0.025 0.000 1.134 110 T CB 0.936 69.841 68.868 0.063 0.000 0.961 110 T HN 0.213 nan 8.240 nan 0.000 0.545 111 N N 1.577 120.276 118.700 -0.002 0.000 2.458 111 N HA -0.057 4.683 4.740 -0.000 0.000 0.258 111 N C 1.462 177.012 175.510 0.067 0.000 1.219 111 N CA 0.169 53.227 53.050 0.013 0.000 0.902 111 N CB 0.891 39.353 38.487 -0.042 0.000 1.076 111 N HN 0.684 nan 8.380 nan 0.000 0.455 112 S N 1.280 117.014 115.700 0.057 0.000 2.469 112 S HA -0.140 4.329 4.470 -0.000 0.000 0.238 112 S C 1.620 176.254 174.600 0.056 0.000 0.998 112 S CA 1.255 59.488 58.200 0.055 0.000 0.957 112 S CB -0.264 62.960 63.200 0.039 0.000 0.764 112 S HN 0.621 nan 8.310 nan 0.000 0.514 113 S N -0.427 115.325 115.700 0.085 0.000 2.548 113 S HA 0.204 4.674 4.470 -0.000 0.000 0.215 113 S C 1.005 175.532 174.600 -0.121 0.000 0.976 113 S CA -0.003 58.209 58.200 0.021 0.000 0.908 113 S CB -0.426 62.812 63.200 0.063 0.000 0.781 113 S HN 0.683 nan 8.310 nan 0.000 0.519 114 H N 0.168 119.164 119.070 -0.123 0.000 3.170 114 H HA 0.570 5.126 4.556 -0.000 0.000 0.264 114 H C 0.941 176.134 175.328 -0.224 0.000 1.113 114 H CA 0.257 56.160 56.048 -0.241 0.000 1.194 114 H CB 1.328 30.985 29.762 -0.175 0.000 1.553 114 H HN 0.544 nan 8.280 nan 0.000 0.538 115 G N -0.734 108.112 108.800 0.076 0.000 2.348 115 G HA2 0.369 4.328 3.960 -0.000 0.000 0.296 115 G HA3 0.369 4.328 3.960 -0.000 0.000 0.296 115 G C -1.775 173.230 174.900 0.175 0.000 1.258 115 G CA -0.472 44.762 45.100 0.224 0.000 0.868 115 G HN -0.026 nan 8.290 nan 0.000 0.488 116 V N 0.975 120.999 119.914 0.184 0.000 2.495 116 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 116 V C 1.447 177.607 176.094 0.111 0.000 1.031 116 V CA 0.352 62.732 62.300 0.133 0.000 0.871 116 V CB 1.425 33.330 31.823 0.136 0.000 0.988 116 V HN 1.201 nan 8.190 nan 0.000 0.432 117 T N 0.035 114.638 114.554 0.083 0.000 2.894 117 T HA 0.082 4.432 4.350 -0.000 0.000 0.258 117 T C 0.678 175.421 174.700 0.072 0.000 1.043 117 T CA 0.766 62.906 62.100 0.068 0.000 1.141 117 T CB 0.102 68.998 68.868 0.046 0.000 0.873 117 T HN 0.864 nan 8.240 nan 0.000 0.449 118 S N -0.706 115.034 115.700 0.067 0.000 2.537 118 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 118 S C 0.569 175.201 174.600 0.054 0.000 1.142 118 S CA -0.603 57.636 58.200 0.065 0.000 0.870 118 S CB 1.764 64.991 63.200 0.045 0.000 1.112 118 S HN -0.085 nan 8.310 nan 0.000 0.466 119 V N 1.396 121.339 119.914 0.048 0.000 2.407 119 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 119 V C 2.357 178.459 176.094 0.013 0.000 1.055 119 V CA 2.524 64.841 62.300 0.029 0.000 1.049 119 V CB -1.053 30.773 31.823 0.004 0.000 0.662 119 V HN 1.075 nan 8.190 nan 0.000 0.455 120 D N 0.249 120.654 120.400 0.008 0.000 2.158 120 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 120 D C 2.035 178.341 176.300 0.009 0.000 0.995 120 D CA 1.409 55.410 54.000 0.003 0.000 0.846 120 D CB -0.115 40.686 40.800 0.001 0.000 0.941 120 D HN 0.432 nan 8.370 nan 0.000 0.456 121 A N 0.032 122.863 122.820 0.018 0.000 2.119 121 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 121 A C 1.800 179.396 177.584 0.021 0.000 1.153 121 A CA 0.848 52.897 52.037 0.020 0.000 0.692 121 A CB -0.668 18.348 19.000 0.027 0.000 0.799 121 A HN 0.519 nan 8.150 nan 0.000 0.458 122 I N -5.342 115.241 120.570 0.022 0.000 3.736 122 I HA 0.258 4.428 4.170 -0.000 0.000 0.338 122 I C 1.148 177.269 176.117 0.007 0.000 1.558 122 I CA -0.287 61.024 61.300 0.019 0.000 1.147 122 I CB 0.325 38.342 38.000 0.028 0.000 1.275 122 I HN -0.109 nan 8.210 nan 0.000 0.454 123 M N 1.344 120.945 119.600 0.003 0.000 2.132 123 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 123 M C -0.313 175.982 176.300 -0.007 0.000 1.065 123 M CA 1.499 56.796 55.300 -0.005 0.000 1.122 123 M CB -2.162 30.435 32.600 -0.006 0.000 1.365 123 M HN 0.194 nan 8.290 nan 0.000 0.411 124 P HA -0.122 nan 4.420 nan 0.000 0.216 124 P C 2.034 179.330 177.300 -0.007 0.000 1.153 124 P CA 1.078 64.177 63.100 -0.003 0.000 0.858 124 P CB -0.070 31.632 31.700 0.004 0.000 0.789 125 V N -0.775 119.136 119.914 -0.006 0.000 2.358 125 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 125 V C 2.203 178.279 176.094 -0.031 0.000 1.047 125 V CA 1.556 63.848 62.300 -0.013 0.000 1.035 125 V CB -0.974 30.845 31.823 -0.007 0.000 0.658 125 V HN -0.004 nan 8.190 nan 0.000 0.452 126 L N -0.543 120.663 121.223 -0.029 0.000 2.093 126 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 126 L C 2.510 179.352 176.870 -0.046 0.000 1.085 126 L CA 1.693 56.509 54.840 -0.041 0.000 0.755 126 L CB -0.622 41.419 42.059 -0.030 0.000 0.904 126 L HN 0.376 nan 8.230 nan 0.000 0.435 127 E N -0.054 120.126 120.200 -0.034 0.000 2.077 127 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 127 E C 2.254 178.830 176.600 -0.040 0.000 0.989 127 E CA 1.049 57.429 56.400 -0.032 0.000 0.800 127 E CB -0.014 29.673 29.700 -0.021 0.000 0.746 127 E HN 0.203 nan 8.360 nan 0.000 0.452 128 R N 0.757 121.234 120.500 -0.038 0.000 2.081 128 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 128 R C 2.151 178.401 176.300 -0.083 0.000 1.131 128 R CA 1.462 57.537 56.100 -0.042 0.000 0.960 128 R CB -0.192 30.093 30.300 -0.024 0.000 0.856 128 R HN 0.152 nan 8.270 nan 0.000 0.436 129 M N -0.152 119.383 119.600 -0.109 0.000 2.108 129 M HA -0.178 4.301 4.480 -0.000 0.000 0.261 129 M C 2.236 178.433 176.300 -0.171 0.000 1.066 129 M CA 2.031 57.220 55.300 -0.184 0.000 1.107 129 M CB -0.407 32.094 32.600 -0.165 0.000 1.356 129 M HN 0.290 nan 8.290 nan 0.000 0.406 130 E N 0.903 121.037 120.200 -0.110 0.000 2.051 130 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 130 E C 1.965 178.517 176.600 -0.079 0.000 0.991 130 E CA 1.547 57.895 56.400 -0.088 0.000 0.799 130 E CB 0.039 29.704 29.700 -0.059 0.000 0.748 130 E HN 0.329 nan 8.360 nan 0.000 0.449 131 K N 0.762 121.124 120.400 -0.064 0.000 2.032 131 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 131 K C 2.182 178.758 176.600 -0.039 0.000 1.048 131 K CA 2.039 58.301 56.287 -0.042 0.000 0.927 131 K CB -0.296 32.189 32.500 -0.026 0.000 0.712 131 K HN 0.418 nan 8.250 nan 0.000 0.441 132 I N -4.196 116.333 120.570 -0.068 0.000 3.883 132 I HA 0.333 4.503 4.170 -0.000 0.000 0.326 132 I C 0.735 176.817 176.117 -0.058 0.000 1.283 132 I CA 0.436 61.718 61.300 -0.030 0.000 1.161 132 I CB 0.333 38.326 38.000 -0.012 0.000 1.012 132 I HN 0.280 nan 8.210 nan 0.000 0.421 133 G N 2.518 111.230 108.800 -0.147 0.000 2.149 133 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 133 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 133 G C 0.047 174.779 174.900 -0.280 0.000 1.018 133 G CA 0.363 45.384 45.100 -0.132 0.000 0.728 133 G HN 0.552 nan 8.290 nan 0.000 0.508 134 M N 1.610 120.852 119.600 -0.596 0.000 2.180 134 M HA 0.487 4.967 4.480 -0.000 0.000 0.358 134 M C -1.979 174.130 176.300 -0.319 0.000 1.233 134 M CA -2.102 52.738 55.300 -0.766 0.000 1.114 134 M CB 1.190 33.152 32.600 -1.062 0.000 1.594 134 M HN 0.018 nan 8.290 nan 0.000 0.467 135 P HA 0.183 nan 4.420 nan 0.000 0.275 135 P C -1.389 175.864 177.300 -0.079 0.000 1.228 135 P CA -0.474 62.547 63.100 -0.132 0.000 0.786 135 P CB 0.755 32.337 31.700 -0.196 0.000 0.927 136 L N 3.816 125.005 121.223 -0.057 0.000 2.282 136 L HA 0.387 4.726 4.340 -0.000 0.000 0.288 136 L C -0.905 175.944 176.870 -0.036 0.000 1.033 136 L CA -0.373 54.434 54.840 -0.054 0.000 0.807 136 L CB 0.408 42.434 42.059 -0.056 0.000 1.209 136 L HN 0.189 nan 8.230 nan 0.000 0.423 137 L N 6.200 127.387 121.223 -0.060 0.000 2.296 137 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 137 L C -0.770 176.006 176.870 -0.155 0.000 1.023 137 L CA -0.889 53.906 54.840 -0.076 0.000 0.812 137 L CB 1.653 43.668 42.059 -0.073 0.000 1.223 137 L HN 0.300 nan 8.230 nan 0.000 0.421 138 V N 1.908 121.733 119.914 -0.149 0.000 2.409 138 V HA 0.173 4.293 4.120 -0.000 0.000 0.291 138 V C -0.278 175.682 176.094 -0.224 0.000 1.020 138 V CA -0.600 61.585 62.300 -0.192 0.000 0.848 138 V CB 1.514 33.230 31.823 -0.179 0.000 0.990 138 V HN 0.678 nan 8.190 nan 0.000 0.430 139 H N 3.772 122.643 119.070 -0.331 0.000 3.067 139 H HA 0.446 5.002 4.556 -0.000 0.000 0.265 139 H C 0.793 175.883 175.328 -0.396 0.000 1.234 139 H CA -0.073 55.864 56.048 -0.186 0.000 1.452 139 H CB 0.598 30.337 29.762 -0.038 0.000 1.527 139 H HN 0.777 nan 8.280 nan 0.000 0.486 140 G N 5.248 113.749 108.800 -0.498 0.000 3.161 140 G HA2 0.167 4.127 3.960 -0.000 0.000 0.293 140 G HA3 0.167 4.127 3.960 -0.000 0.000 0.293 140 G C -0.630 173.807 174.900 -0.772 0.000 0.893 140 G CA -0.491 43.736 45.100 -1.454 0.000 1.756 140 G HN 0.697 nan 8.290 nan 0.000 0.549 141 E N 0.284 120.228 120.200 -0.427 0.000 2.314 141 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 141 E C -0.564 176.133 176.600 0.161 0.000 0.884 141 E CA -0.991 55.417 56.400 0.014 0.000 0.753 141 E CB 2.996 32.773 29.700 0.129 0.000 1.213 141 E HN 0.259 nan 8.360 nan 0.000 0.432 142 V N -0.364 119.644 119.914 0.156 0.000 2.439 142 V HA 0.447 4.567 4.120 -0.000 0.000 0.282 142 V C 0.511 176.576 176.094 -0.049 0.000 1.039 142 V CA -0.342 61.954 62.300 -0.008 0.000 0.913 142 V CB 1.052 32.745 31.823 -0.217 0.000 0.983 142 V HN 0.877 nan 8.190 nan 0.000 0.460 143 T N 0.384 114.935 114.554 -0.004 0.000 3.248 143 T HA 0.357 4.707 4.350 -0.000 0.000 0.271 143 T C 0.340 175.152 174.700 0.186 0.000 1.005 143 T CA -0.119 62.030 62.100 0.081 0.000 0.902 143 T CB -1.187 67.734 68.868 0.088 0.000 1.102 143 T HN 0.863 nan 8.240 nan 0.000 0.548 144 H N 0.655 119.754 119.070 0.049 0.000 2.848 144 H HA 0.399 4.955 4.556 -0.000 0.000 0.341 144 H C 1.630 176.977 175.328 0.032 0.000 1.060 144 H CA -0.439 55.631 56.048 0.037 0.000 1.444 144 H CB 1.074 30.857 29.762 0.036 0.000 1.446 144 H HN 0.354 nan 8.280 nan 0.000 0.583 145 A N 3.102 126.008 122.820 0.143 0.000 1.978 145 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 145 A C 1.783 179.414 177.584 0.077 0.000 1.170 145 A CA 1.731 53.818 52.037 0.083 0.000 0.636 145 A CB -0.240 18.790 19.000 0.050 0.000 0.810 145 A HN 0.896 nan 8.150 nan 0.000 0.448 146 D N -0.684 119.770 120.400 0.090 0.000 2.328 146 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 146 D C 0.266 176.613 176.300 0.078 0.000 1.066 146 D CA -0.057 53.988 54.000 0.074 0.000 0.861 146 D CB -0.355 40.484 40.800 0.065 0.000 0.912 146 D HN 0.446 nan 8.370 nan 0.000 0.521 147 I N 1.344 121.965 120.570 0.086 0.000 2.336 147 I HA 0.068 4.238 4.170 -0.000 0.000 0.292 147 I C 0.600 176.755 176.117 0.062 0.000 0.991 147 I CA -0.853 60.487 61.300 0.067 0.000 1.227 147 I CB 1.465 39.493 38.000 0.047 0.000 1.366 147 I HN -0.130 nan 8.210 nan 0.000 0.466 148 D N 5.949 126.393 120.400 0.074 0.000 2.493 148 D HA -0.043 4.597 4.640 -0.000 0.000 0.240 148 D C 1.203 177.548 176.300 0.075 0.000 1.142 148 D CA 0.257 54.317 54.000 0.100 0.000 0.872 148 D CB 1.154 42.039 40.800 0.141 0.000 1.173 148 D HN 0.612 nan 8.370 nan 0.000 0.467 149 I N 3.590 124.173 120.570 0.022 0.000 2.315 149 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 149 I C 1.351 177.335 176.117 -0.221 0.000 1.125 149 I CA 1.224 62.445 61.300 -0.132 0.000 1.392 149 I CB -0.008 37.838 38.000 -0.256 0.000 1.065 149 I HN 0.394 nan 8.210 nan 0.000 0.424 150 F N 0.710 120.672 119.950 0.020 0.000 2.502 150 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 150 F C 1.787 177.571 175.800 -0.026 0.000 1.111 150 F CA 0.718 58.716 58.000 -0.003 0.000 1.445 150 F CB -0.309 38.699 39.000 0.013 0.000 1.081 150 F HN 0.126 nan 8.300 nan 0.000 0.558 151 D N -0.544 119.936 120.400 0.133 0.000 2.349 151 D HA 0.031 4.670 4.640 -0.000 0.000 0.215 151 D C 2.036 178.359 176.300 0.038 0.000 1.016 151 D CA 0.292 54.337 54.000 0.076 0.000 0.870 151 D CB -0.164 40.684 40.800 0.079 0.000 0.917 151 D HN 0.235 nan 8.370 nan 0.000 0.524 152 R N 0.511 121.021 120.500 0.017 0.000 2.115 152 R HA -0.070 4.269 4.340 -0.000 0.000 0.230 152 R C 2.010 178.344 176.300 0.055 0.000 1.111 152 R CA 0.843 56.956 56.100 0.021 0.000 0.976 152 R CB 0.077 30.380 30.300 0.003 0.000 0.870 152 R HN 0.255 nan 8.270 nan 0.000 0.445 153 E N 0.798 121.015 120.200 0.028 0.000 2.028 153 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 153 E C 1.961 178.636 176.600 0.125 0.000 0.988 153 E CA 1.128 57.567 56.400 0.066 0.000 0.799 153 E CB -0.057 29.621 29.700 -0.037 0.000 0.755 153 E HN 0.310 nan 8.360 nan 0.000 0.447 154 A N 1.383 124.234 122.820 0.052 0.000 1.940 154 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 154 A C 2.186 179.799 177.584 0.048 0.000 1.176 154 A CA 1.360 53.426 52.037 0.049 0.000 0.631 154 A CB -0.509 18.509 19.000 0.031 0.000 0.814 154 A HN 0.142 nan 8.150 nan 0.000 0.446 155 R N -1.726 118.804 120.500 0.050 0.000 2.092 155 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 155 R C 1.898 178.203 176.300 0.008 0.000 1.119 155 R CA 1.304 57.415 56.100 0.019 0.000 0.970 155 R CB -1.047 29.257 30.300 0.006 0.000 0.864 155 R HN 0.655 nan 8.270 nan 0.000 0.440 156 F N 1.584 121.488 119.950 -0.076 0.000 2.126 156 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 156 F C 2.133 177.832 175.800 -0.168 0.000 1.096 156 F CA 1.265 59.202 58.000 -0.105 0.000 1.255 156 F CB -0.214 38.745 39.000 -0.068 0.000 0.997 156 F HN -0.133 nan 8.300 nan 0.000 0.479 157 I N 0.254 120.812 120.570 -0.020 0.000 2.118 157 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 157 I C 2.527 178.449 176.117 -0.325 0.000 1.070 157 I CA 2.115 63.252 61.300 -0.271 0.000 1.327 157 I CB -0.702 37.148 38.000 -0.251 0.000 1.034 157 I HN 0.261 nan 8.210 nan 0.000 0.405 158 E N 0.591 120.673 120.200 -0.196 0.000 2.047 158 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 158 E C 2.207 178.704 176.600 -0.171 0.000 0.987 158 E CA 1.647 57.961 56.400 -0.142 0.000 0.799 158 E CB 0.135 29.788 29.700 -0.077 0.000 0.752 158 E HN 0.352 nan 8.360 nan 0.000 0.449 159 S N -0.859 114.710 115.700 -0.218 0.000 2.439 159 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 159 S C 1.650 176.063 174.600 -0.312 0.000 1.029 159 S CA 0.696 58.769 58.200 -0.212 0.000 0.946 159 S CB 0.690 63.785 63.200 -0.175 0.000 0.797 159 S HN 0.138 nan 8.310 nan 0.000 0.504 160 V N 0.110 119.683 119.914 -0.568 0.000 3.054 160 V HA 0.207 4.327 4.120 -0.000 0.000 0.227 160 V C 1.892 177.622 176.094 -0.606 0.000 1.252 160 V CA 0.584 62.468 62.300 -0.694 0.000 1.279 160 V CB -0.494 30.595 31.823 -1.223 0.000 1.118 160 V HN 0.305 nan 8.190 nan 0.000 0.504 161 M N 1.190 120.333 119.600 -0.761 0.000 2.067 161 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 161 M C 1.991 178.182 176.300 -0.181 0.000 1.069 161 M CA 2.319 57.379 55.300 -0.401 0.000 1.117 161 M CB -0.446 31.905 32.600 -0.415 0.000 1.334 161 M HN 0.358 nan 8.290 nan 0.000 0.407 162 E N -0.403 119.693 120.200 -0.173 0.000 2.051 162 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 162 E C -0.749 175.835 176.600 -0.026 0.000 0.991 162 E CA 1.750 58.152 56.400 0.003 0.000 0.799 162 E CB -1.540 28.175 29.700 0.025 0.000 0.748 162 E HN 0.337 nan 8.360 nan 0.000 0.449 163 P HA -0.131 nan 4.420 nan 0.000 0.215 163 P C 1.531 178.794 177.300 -0.061 0.000 1.153 163 P CA 0.965 64.024 63.100 -0.068 0.000 0.853 163 P CB -0.117 31.527 31.700 -0.093 0.000 0.788 164 L N -0.027 121.143 121.223 -0.088 0.000 2.012 164 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 164 L C 2.273 179.123 176.870 -0.032 0.000 1.073 164 L CA 1.939 56.740 54.840 -0.065 0.000 0.748 164 L CB -0.889 41.120 42.059 -0.083 0.000 0.891 164 L HN -0.190 nan 8.230 nan 0.000 0.431 165 R N -1.087 119.406 120.500 -0.013 0.000 2.115 165 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 165 R C 2.237 178.541 176.300 0.006 0.000 1.111 165 R CA 1.393 57.500 56.100 0.012 0.000 0.976 165 R CB -0.352 29.980 30.300 0.054 0.000 0.870 165 R HN 0.575 nan 8.270 nan 0.000 0.445 166 Q N 0.018 119.821 119.800 0.004 0.000 2.119 166 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 166 Q C 2.195 178.189 176.000 -0.010 0.000 0.972 166 Q CA 1.050 56.852 55.803 -0.001 0.000 0.847 166 Q CB -0.012 28.725 28.738 -0.001 0.000 0.903 166 Q HN 0.237 nan 8.270 nan 0.000 0.433 167 R N 0.455 120.945 120.500 -0.017 0.000 2.055 167 R HA 0.003 4.342 4.340 -0.000 0.000 0.228 167 R C 0.388 176.677 176.300 -0.018 0.000 1.143 167 R CA 0.794 56.883 56.100 -0.018 0.000 0.945 167 R CB 0.051 30.336 30.300 -0.024 0.000 0.841 167 R HN 0.171 nan 8.270 nan 0.000 0.429 168 L N 1.917 123.128 121.223 -0.020 0.000 2.360 168 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 168 L C 1.225 178.083 176.870 -0.019 0.000 1.066 168 L CA -0.382 54.445 54.840 -0.022 0.000 0.929 168 L CB 1.539 43.582 42.059 -0.027 0.000 1.306 168 L HN 0.274 nan 8.230 nan 0.000 0.434 169 T N -2.401 112.143 114.554 -0.017 0.000 3.007 169 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 169 T C 1.479 176.168 174.700 -0.019 0.000 1.107 169 T CA 0.936 63.028 62.100 -0.014 0.000 1.118 169 T CB 0.228 69.089 68.868 -0.013 0.000 0.889 169 T HN 0.538 nan 8.240 nan 0.000 0.506 170 A N 0.244 123.048 122.820 -0.027 0.000 2.267 170 A HA 0.542 4.862 4.320 -0.000 0.000 0.213 170 A C 0.794 178.349 177.584 -0.048 0.000 1.192 170 A CA -0.480 51.535 52.037 -0.037 0.000 0.851 170 A CB -0.252 18.724 19.000 -0.040 0.000 0.881 170 A HN 0.475 nan 8.150 nan 0.000 0.494 171 L N 1.343 122.542 121.223 -0.040 0.000 2.462 171 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 171 L C -0.027 176.825 176.870 -0.029 0.000 1.166 171 L CA 0.455 55.267 54.840 -0.046 0.000 0.880 171 L CB 0.192 42.229 42.059 -0.037 0.000 1.142 171 L HN 0.158 nan 8.230 nan 0.000 0.473 172 K N 4.389 124.758 120.400 -0.053 0.000 2.201 172 K HA 0.567 4.887 4.320 -0.000 0.000 0.278 172 K C -1.177 175.469 176.600 0.078 0.000 1.027 172 K CA -0.603 55.681 56.287 -0.005 0.000 0.909 172 K CB 1.535 33.920 32.500 -0.192 0.000 1.062 172 K HN 0.412 nan 8.250 nan 0.000 0.465 173 V N 3.229 123.264 119.914 0.201 0.000 2.638 173 V HA 0.240 4.359 4.120 -0.000 0.000 0.306 173 V C -0.587 175.555 176.094 0.080 0.000 1.052 173 V CA -1.041 61.323 62.300 0.107 0.000 0.885 173 V CB 2.057 33.911 31.823 0.051 0.000 0.999 173 V HN 0.442 nan 8.190 nan 0.000 0.424 174 V N 4.715 124.637 119.914 0.014 0.000 2.370 174 V HA 0.367 4.487 4.120 -0.000 0.000 0.279 174 V C -0.213 175.882 176.094 0.001 0.000 1.029 174 V CA -0.337 61.918 62.300 -0.076 0.000 0.870 174 V CB 1.397 33.201 31.823 -0.032 0.000 0.984 174 V HN 0.788 nan 8.190 nan 0.000 0.451 175 F N 4.803 124.661 119.950 -0.154 0.000 2.464 175 F HA 0.267 4.794 4.527 -0.000 0.000 0.353 175 F C 1.031 176.698 175.800 -0.222 0.000 1.191 175 F CA -0.726 57.188 58.000 -0.143 0.000 1.147 175 F CB 0.333 39.294 39.000 -0.065 0.000 1.294 175 F HN 0.556 nan 8.300 nan 0.000 0.583 176 E N 3.994 124.202 120.200 0.014 0.000 2.404 176 E HA -0.056 4.294 4.350 -0.000 0.000 0.261 176 E C 0.169 176.498 176.600 -0.451 0.000 1.074 176 E CA -0.102 56.136 56.400 -0.270 0.000 0.917 176 E CB 0.207 29.668 29.700 -0.397 0.000 0.965 176 E HN 0.704 nan 8.360 nan 0.000 0.433 177 H N -1.181 117.811 119.070 -0.130 0.000 2.133 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.319 177 H C 0.102 175.190 175.328 -0.400 0.000 0.911 177 H CA 0.424 56.324 56.048 -0.246 0.000 1.058 177 H CB -2.519 27.078 29.762 -0.275 0.000 1.594 177 H HN 0.441 nan 8.280 nan 0.000 0.331 178 I N -1.651 118.745 120.570 -0.290 0.000 2.754 178 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 178 I C 1.084 176.957 176.117 -0.407 0.000 1.166 178 I CA 0.301 61.313 61.300 -0.479 0.000 1.417 178 I CB 1.365 39.000 38.000 -0.608 0.000 1.382 178 I HN 0.562 nan 8.210 nan 0.000 0.588 179 T N -0.232 114.076 114.554 -0.410 0.000 3.087 179 T HA 0.208 4.558 4.350 -0.000 0.000 0.283 179 T C 0.499 175.088 174.700 -0.184 0.000 0.956 179 T CA 0.354 62.245 62.100 -0.348 0.000 0.894 179 T CB -0.301 68.281 68.868 -0.477 0.000 1.160 179 T HN 0.905 nan 8.240 nan 0.000 0.532 180 T N -1.035 113.403 114.554 -0.192 0.000 2.924 180 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 180 T C 0.773 175.524 174.700 0.086 0.000 1.045 180 T CA -0.860 61.177 62.100 -0.105 0.000 1.015 180 T CB 2.826 71.549 68.868 -0.243 0.000 1.103 180 T HN 0.021 nan 8.240 nan 0.000 0.496 181 K N 0.544 121.167 120.400 0.372 0.000 2.097 181 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 181 K C 1.135 177.790 176.600 0.092 0.000 1.049 181 K CA 2.018 58.398 56.287 0.155 0.000 0.933 181 K CB -0.438 32.117 32.500 0.092 0.000 0.717 181 K HN 0.697 nan 8.250 nan 0.000 0.442 182 D N 0.394 120.866 120.400 0.120 0.000 2.103 182 D HA -0.211 4.428 4.640 -0.000 0.000 0.190 182 D C 1.835 178.184 176.300 0.080 0.000 0.997 182 D CA 1.937 55.989 54.000 0.086 0.000 0.833 182 D CB -0.172 40.669 40.800 0.068 0.000 0.961 182 D HN 0.371 nan 8.370 nan 0.000 0.447 183 A N 0.668 123.487 122.820 -0.001 0.000 1.898 183 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 183 A C 2.253 179.809 177.584 -0.047 0.000 1.181 183 A CA 1.980 53.974 52.037 -0.071 0.000 0.620 183 A CB -0.968 17.727 19.000 -0.510 0.000 0.819 183 A HN 0.243 nan 8.150 nan 0.000 0.442 184 A N 0.109 122.879 122.820 -0.084 0.000 1.902 184 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 184 A C 1.789 179.311 177.584 -0.104 0.000 1.181 184 A CA 1.964 53.936 52.037 -0.108 0.000 0.623 184 A CB -0.612 18.331 19.000 -0.096 0.000 0.818 184 A HN 0.455 nan 8.150 nan 0.000 0.443 185 D N -1.744 118.636 120.400 -0.033 0.000 2.117 185 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 185 D C 1.704 178.007 176.300 0.005 0.000 0.987 185 D CA 1.547 55.530 54.000 -0.029 0.000 0.829 185 D CB -0.489 40.324 40.800 0.021 0.000 0.961 185 D HN 0.585 nan 8.370 nan 0.000 0.460 186 Y N 1.442 121.727 120.300 -0.024 0.000 2.145 186 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 186 Y C 2.233 178.143 175.900 0.018 0.000 1.145 186 Y CA 1.218 59.334 58.100 0.027 0.000 1.148 186 Y CB -0.352 38.176 38.460 0.115 0.000 0.981 186 Y HN -0.201 nan 8.280 nan 0.000 0.507 187 V N 0.923 120.877 119.914 0.067 0.000 2.307 187 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 187 V C 2.536 178.511 176.094 -0.198 0.000 1.045 187 V CA 2.185 64.473 62.300 -0.019 0.000 1.024 187 V CB -0.751 31.099 31.823 0.045 0.000 0.651 187 V HN 0.354 nan 8.190 nan 0.000 0.449 188 R N 0.237 120.470 120.500 -0.445 0.000 2.103 188 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 188 R C 1.610 177.743 176.300 -0.278 0.000 1.142 188 R CA 2.169 57.836 56.100 -0.722 0.000 0.960 188 R CB -0.271 29.694 30.300 -0.558 0.000 0.858 188 R HN 0.485 nan 8.270 nan 0.000 0.439 189 D N -0.475 119.810 120.400 -0.193 0.000 2.340 189 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 189 D C 0.630 176.850 176.300 -0.134 0.000 1.039 189 D CA 0.565 54.487 54.000 -0.129 0.000 0.866 189 D CB 0.291 41.022 40.800 -0.115 0.000 0.913 189 D HN 0.368 nan 8.370 nan 0.000 0.523 190 G N 0.485 109.192 108.800 -0.156 0.000 2.508 190 G HA2 0.286 4.246 3.960 -0.000 0.000 0.278 190 G HA3 0.286 4.246 3.960 -0.000 0.000 0.278 190 G C 0.406 175.294 174.900 -0.021 0.000 1.389 190 G CA -0.440 44.565 45.100 -0.159 0.000 1.050 190 G HN 0.207 nan 8.290 nan 0.000 0.522 191 N N -2.169 116.527 118.700 -0.006 0.000 2.671 191 N HA 0.246 4.986 4.740 -0.000 0.000 0.303 191 N C 0.591 176.144 175.510 0.072 0.000 1.277 191 N CA -0.606 52.461 53.050 0.028 0.000 0.933 191 N CB 0.497 38.989 38.487 0.008 0.000 1.190 191 N HN 0.373 nan 8.380 nan 0.000 0.600 192 E N -0.696 119.542 120.200 0.063 0.000 2.401 192 E HA -0.065 4.285 4.350 -0.000 0.000 0.199 192 E C 0.707 177.406 176.600 0.165 0.000 1.023 192 E CA 1.016 57.469 56.400 0.088 0.000 0.859 192 E CB -0.319 29.398 29.700 0.027 0.000 0.780 192 E HN 0.483 nan 8.360 nan 0.000 0.523 193 R N 0.042 120.627 120.500 0.142 0.000 2.359 193 R HA 0.252 4.592 4.340 -0.000 0.000 0.231 193 R C -0.267 176.229 176.300 0.328 0.000 0.913 193 R CA -0.214 55.993 56.100 0.179 0.000 1.075 193 R CB 0.223 30.555 30.300 0.053 0.000 1.087 193 R HN 0.078 nan 8.270 nan 0.000 0.515 194 L N 0.287 121.665 121.223 0.257 0.000 2.362 194 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 194 L C -0.984 175.844 176.870 -0.070 0.000 0.998 194 L CA -0.583 54.327 54.840 0.116 0.000 0.820 194 L CB 1.710 43.811 42.059 0.070 0.000 1.270 194 L HN 0.013 nan 8.230 nan 0.000 0.415 195 A N 3.515 126.112 122.820 -0.372 0.000 2.504 195 A HA 1.070 5.390 4.320 -0.000 0.000 0.285 195 A C -1.418 175.936 177.584 -0.384 0.000 1.261 195 A CA -0.124 51.581 52.037 -0.554 0.000 0.741 195 A CB 1.456 19.679 19.000 -1.296 0.000 1.327 195 A HN 1.444 nan 8.150 nan 0.000 0.441 196 A N -0.801 121.692 122.820 -0.545 0.000 2.612 196 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 196 A C -0.350 176.843 177.584 -0.652 0.000 1.075 196 A CA 0.212 52.004 52.037 -0.408 0.000 0.680 196 A CB 0.854 19.738 19.000 -0.194 0.000 1.279 196 A HN 2.051 nan 8.150 nan 0.000 0.411 197 T N -1.008 113.312 114.554 -0.390 0.000 2.940 197 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 197 T C -0.412 174.262 174.700 -0.043 0.000 1.033 197 T CA -0.581 61.377 62.100 -0.236 0.000 1.033 197 T CB 1.087 69.932 68.868 -0.039 0.000 1.079 197 T HN 0.625 nan 8.240 nan 0.000 0.496 198 I N 1.753 122.411 120.570 0.146 0.000 2.607 198 I HA 0.355 4.524 4.170 -0.000 0.000 0.290 198 I C 0.547 176.917 176.117 0.422 0.000 1.129 198 I CA -1.010 60.435 61.300 0.242 0.000 1.042 198 I CB 2.702 40.864 38.000 0.270 0.000 1.242 198 I HN 0.981 nan 8.210 nan 0.000 0.421 199 T N 2.126 116.878 114.554 0.330 0.000 2.849 199 T HA 0.323 4.673 4.350 -0.000 0.000 0.284 199 T C -1.693 173.090 174.700 0.137 0.000 1.004 199 T CA -1.477 60.780 62.100 0.261 0.000 1.021 199 T CB 1.340 70.302 68.868 0.157 0.000 1.013 199 T HN 0.381 nan 8.240 nan 0.000 0.527 200 P HA -0.171 nan 4.420 nan 0.000 0.217 200 P C 1.748 178.914 177.300 -0.222 0.000 1.151 200 P CA 1.192 64.019 63.100 -0.454 0.000 0.828 200 P CB 0.005 31.308 31.700 -0.661 0.000 0.788 201 Q N 0.510 120.103 119.800 -0.346 0.000 2.124 201 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 201 Q C 1.688 177.658 176.000 -0.051 0.000 0.977 201 Q CA 1.805 57.551 55.803 -0.095 0.000 0.850 201 Q CB -1.753 26.865 28.738 -0.200 0.000 0.901 201 Q HN 0.412 nan 8.270 nan 0.000 0.429 202 H N 0.281 119.370 119.070 0.033 0.000 2.524 202 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 202 H C 1.899 177.248 175.328 0.035 0.000 1.016 202 H CA 0.856 56.935 56.048 0.051 0.000 1.270 202 H CB 0.218 29.990 29.762 0.017 0.000 1.394 202 H HN 0.128 nan 8.280 nan 0.000 0.568 203 L N -0.783 120.492 121.223 0.087 0.000 2.249 203 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 203 L C 1.893 178.712 176.870 -0.084 0.000 1.090 203 L CA 0.698 55.545 54.840 0.012 0.000 0.802 203 L CB -0.034 42.033 42.059 0.014 0.000 0.947 203 L HN 0.331 nan 8.230 nan 0.000 0.453 204 M N -1.555 117.925 119.600 -0.200 0.000 2.435 204 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 204 M C -0.122 175.750 176.300 -0.714 0.000 1.104 204 M CA 1.028 56.002 55.300 -0.543 0.000 1.140 204 M CB 0.495 32.581 32.600 -0.856 0.000 1.372 204 M HN -0.024 nan 8.290 nan 0.000 0.456 205 F N -0.291 119.642 119.950 -0.028 0.000 2.620 205 F HA 0.329 4.856 4.527 -0.000 0.000 0.320 205 F C -0.092 175.828 175.800 0.200 0.000 1.069 205 F CA -1.328 56.647 58.000 -0.042 0.000 0.953 205 F CB 1.384 40.348 39.000 -0.059 0.000 1.322 205 F HN 0.035 nan 8.300 nan 0.000 0.479 206 N N -0.845 118.264 118.700 0.680 0.000 2.966 206 N HA 0.371 5.111 4.740 -0.000 0.000 0.314 206 N C 0.319 176.027 175.510 0.330 0.000 1.397 206 N CA -1.076 52.214 53.050 0.400 0.000 0.776 206 N CB 0.780 39.429 38.487 0.269 0.000 1.576 206 N HN 0.572 nan 8.380 nan 0.000 0.592 207 R N -0.652 119.987 120.500 0.231 0.000 2.159 207 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 207 R C 0.347 176.707 176.300 0.099 0.000 1.131 207 R CA 1.395 57.613 56.100 0.197 0.000 0.982 207 R CB -0.793 29.642 30.300 0.224 0.000 0.868 207 R HN 0.442 nan 8.270 nan 0.000 0.453 208 N N 0.939 119.643 118.700 0.008 0.000 2.223 208 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 208 N C 1.290 176.727 175.510 -0.122 0.000 1.016 208 N CA 1.396 54.386 53.050 -0.099 0.000 0.863 208 N CB -0.309 38.061 38.487 -0.195 0.000 0.983 208 N HN 0.530 nan 8.380 nan 0.000 0.429 209 H N -0.907 118.195 119.070 0.052 0.000 2.457 209 H HA 0.057 4.613 4.556 -0.000 0.000 0.294 209 H C 1.877 177.159 175.328 -0.078 0.000 1.064 209 H CA 1.039 57.075 56.048 -0.020 0.000 1.330 209 H CB 0.043 29.782 29.762 -0.040 0.000 1.395 209 H HN 0.183 nan 8.280 nan 0.000 0.541 210 M N -0.094 119.553 119.600 0.079 0.000 2.506 210 M HA 0.037 4.517 4.480 -0.000 0.000 0.260 210 M C 0.471 176.794 176.300 0.039 0.000 1.104 210 M CA 1.276 56.606 55.300 0.050 0.000 1.112 210 M CB 0.507 33.169 32.600 0.103 0.000 1.401 210 M HN 0.262 nan 8.290 nan 0.000 0.473 211 L N -1.356 119.885 121.223 0.031 0.000 2.948 211 L HA 0.272 4.612 4.340 -0.000 0.000 0.259 211 L C 0.015 176.883 176.870 -0.002 0.000 1.136 211 L CA -0.455 54.397 54.840 0.019 0.000 0.959 211 L CB 1.137 43.218 42.059 0.036 0.000 1.370 211 L HN -0.183 nan 8.230 nan 0.000 0.552 212 V N 1.429 121.333 119.914 -0.015 0.000 2.488 212 V HA 0.455 4.574 4.120 -0.000 0.000 0.277 212 V C 1.258 177.344 176.094 -0.013 0.000 1.046 212 V CA 0.744 63.031 62.300 -0.023 0.000 0.986 212 V CB 0.591 32.387 31.823 -0.044 0.000 0.989 212 V HN 0.559 nan 8.190 nan 0.000 0.475 213 G N 3.400 112.194 108.800 -0.010 0.000 2.176 213 G HA2 0.122 4.082 3.960 -0.000 0.000 0.253 213 G HA3 0.122 4.082 3.960 -0.000 0.000 0.253 213 G C 0.566 175.463 174.900 -0.005 0.000 0.979 213 G CA -0.160 44.936 45.100 -0.006 0.000 0.641 213 G HN 2.099 nan 8.290 nan 0.000 0.530 214 G N -2.520 106.276 108.800 -0.006 0.000 2.337 214 G HA2 0.487 4.447 3.960 -0.000 0.000 0.310 214 G HA3 0.487 4.447 3.960 -0.000 0.000 0.310 214 G C -0.815 174.080 174.900 -0.009 0.000 1.534 214 G CA 0.250 45.345 45.100 -0.008 0.000 0.982 214 G HN 1.653 nan 8.290 nan 0.000 0.672 215 V N 1.099 121.003 119.914 -0.017 0.000 2.432 215 V HA 0.725 4.845 4.120 -0.000 0.000 0.275 215 V C 0.340 176.418 176.094 -0.027 0.000 1.043 215 V CA -0.660 61.626 62.300 -0.024 0.000 0.925 215 V CB 0.796 32.592 31.823 -0.046 0.000 0.985 215 V HN 0.656 nan 8.190 nan 0.000 0.466 216 R N 8.066 128.556 120.500 -0.016 0.000 2.332 216 R HA 0.336 4.676 4.340 -0.000 0.000 0.306 216 R C -1.870 174.420 176.300 -0.015 0.000 1.117 216 R CA -1.652 54.443 56.100 -0.009 0.000 1.108 216 R CB 1.120 31.416 30.300 -0.005 0.000 1.126 216 R HN 0.629 nan 8.270 nan 0.000 0.548 217 P HA -0.170 nan 4.420 nan 0.000 0.222 217 P C 0.450 177.676 177.300 -0.124 0.000 1.147 217 P CA 1.178 64.196 63.100 -0.138 0.000 0.790 217 P CB 0.237 31.775 31.700 -0.270 0.000 0.780 218 H N -0.783 118.326 119.070 0.066 0.000 2.547 218 H HA 0.162 4.718 4.556 -0.000 0.000 0.272 218 H C 1.801 177.186 175.328 0.095 0.000 0.989 218 H CA 0.596 56.698 56.048 0.089 0.000 1.214 218 H CB -0.052 29.757 29.762 0.078 0.000 1.389 218 H HN 0.238 nan 8.280 nan 0.000 0.577 219 L N 0.086 121.389 121.223 0.132 0.000 2.607 219 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 219 L C 0.222 177.145 176.870 0.090 0.000 1.123 219 L CA -0.216 54.670 54.840 0.076 0.000 0.890 219 L CB 0.029 42.068 42.059 -0.033 0.000 1.103 219 L HN 0.104 nan 8.230 nan 0.000 0.468 220 Y N 2.099 122.387 120.300 -0.019 0.000 2.436 220 Y HA 0.338 4.888 4.550 -0.000 0.000 0.343 220 Y C 0.152 176.037 175.900 -0.025 0.000 1.008 220 Y CA -1.378 56.703 58.100 -0.032 0.000 1.241 220 Y CB 0.338 38.761 38.460 -0.062 0.000 1.153 220 Y HN 0.193 nan 8.280 nan 0.000 0.521 221 C N 5.468 124.448 119.300 -0.534 0.000 3.318 221 C HA 0.770 5.230 4.460 -0.000 0.000 0.322 221 C C -1.387 173.332 174.990 -0.452 0.000 1.398 221 C CA -1.650 57.111 59.018 -0.428 0.000 1.339 221 C CB 0.827 28.454 27.740 -0.189 0.000 1.668 221 C HN 0.830 nan 8.230 nan 0.000 0.462 222 L N 1.433 122.476 121.223 -0.300 0.000 2.334 222 L HA 0.619 4.959 4.340 -0.000 0.000 0.276 222 L C -2.337 174.360 176.870 -0.289 0.000 1.014 222 L CA -1.755 52.965 54.840 -0.200 0.000 0.815 222 L CB 1.816 43.835 42.059 -0.066 0.000 1.268 222 L HN 0.462 nan 8.230 nan 0.000 0.428 223 P HA 0.111 nan 4.420 nan 0.000 0.271 223 P C -0.260 176.966 177.300 -0.123 0.000 1.218 223 P CA -0.395 62.556 63.100 -0.249 0.000 0.780 223 P CB 0.647 32.148 31.700 -0.331 0.000 0.901 224 I N 2.572 123.050 120.570 -0.154 0.000 2.815 224 I HA -0.079 4.091 4.170 -0.000 0.000 0.291 224 I C 0.180 176.339 176.117 0.070 0.000 1.209 224 I CA 0.185 61.415 61.300 -0.118 0.000 1.431 224 I CB -0.052 37.748 38.000 -0.332 0.000 1.351 224 I HN 0.186 nan 8.210 nan 0.000 0.585 225 L N 7.626 128.950 121.223 0.168 0.000 2.559 225 L HA -0.014 4.326 4.340 -0.000 0.000 0.282 225 L C 0.484 177.563 176.870 0.348 0.000 1.232 225 L CA 0.378 55.381 54.840 0.272 0.000 0.885 225 L CB -0.237 41.957 42.059 0.226 0.000 1.131 225 L HN 0.569 nan 8.230 nan 0.000 0.498 226 K N 3.392 123.983 120.400 0.318 0.000 2.393 226 K HA 0.494 4.814 4.320 -0.000 0.000 0.241 226 K C -0.184 176.586 176.600 0.283 0.000 1.055 226 K CA -1.003 55.480 56.287 0.326 0.000 0.951 226 K CB 0.603 33.191 32.500 0.147 0.000 1.285 226 K HN 0.414 nan 8.250 nan 0.000 0.500 227 R N 0.979 121.649 120.500 0.284 0.000 2.756 227 R HA -0.081 4.259 4.340 -0.000 0.000 0.264 227 R C 1.262 177.652 176.300 0.150 0.000 1.026 227 R CA 0.171 56.371 56.100 0.167 0.000 1.121 227 R CB -0.014 30.356 30.300 0.117 0.000 0.999 227 R HN 0.621 nan 8.270 nan 0.000 0.449 228 N N 2.357 121.100 118.700 0.073 0.000 2.132 228 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 228 N C 1.672 177.185 175.510 0.006 0.000 1.015 228 N CA 1.864 54.949 53.050 0.058 0.000 0.864 228 N CB -0.186 38.319 38.487 0.031 0.000 1.006 228 N HN 0.672 nan 8.380 nan 0.000 0.430 229 I N -2.627 117.892 120.570 -0.085 0.000 2.361 229 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 229 I C 1.541 177.537 176.117 -0.202 0.000 1.133 229 I CA 1.424 62.617 61.300 -0.178 0.000 1.413 229 I CB -0.633 37.202 38.000 -0.275 0.000 1.073 229 I HN 0.187 nan 8.210 nan 0.000 0.424 230 H N 1.034 120.118 119.070 0.022 0.000 2.333 230 H HA -0.118 4.438 4.556 -0.000 0.000 0.302 230 H C 2.220 177.561 175.328 0.022 0.000 1.075 230 H CA 1.859 57.918 56.048 0.019 0.000 1.348 230 H CB -0.442 29.343 29.762 0.039 0.000 1.393 230 H HN 0.538 nan 8.280 nan 0.000 0.509 231 Q N 0.647 120.546 119.800 0.165 0.000 2.062 231 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 231 Q C 2.074 178.100 176.000 0.045 0.000 0.996 231 Q CA 1.607 57.478 55.803 0.113 0.000 0.859 231 Q CB 0.223 29.038 28.738 0.129 0.000 0.920 231 Q HN 0.350 nan 8.270 nan 0.000 0.415 232 Q N -0.414 119.397 119.800 0.019 0.000 2.170 232 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 232 Q C 1.945 177.927 176.000 -0.030 0.000 0.976 232 Q CA 1.348 57.142 55.803 -0.014 0.000 0.858 232 Q CB -0.464 28.261 28.738 -0.022 0.000 0.907 232 Q HN 0.497 nan 8.270 nan 0.000 0.433 233 A N 0.872 123.678 122.820 -0.024 0.000 1.902 233 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 233 A C 2.254 179.812 177.584 -0.043 0.000 1.181 233 A CA 1.160 53.177 52.037 -0.033 0.000 0.623 233 A CB -0.704 18.287 19.000 -0.014 0.000 0.818 233 A HN 0.325 nan 8.150 nan 0.000 0.443 234 L N -1.247 119.962 121.223 -0.024 0.000 2.017 234 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 234 L C 2.873 179.698 176.870 -0.075 0.000 1.073 234 L CA 1.580 56.398 54.840 -0.037 0.000 0.745 234 L CB -0.535 41.526 42.059 0.003 0.000 0.894 234 L HN 0.340 nan 8.230 nan 0.000 0.432 235 R N 0.153 120.604 120.500 -0.081 0.000 2.081 235 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 235 R C 2.204 178.408 176.300 -0.161 0.000 1.131 235 R CA 1.491 57.505 56.100 -0.142 0.000 0.960 235 R CB -0.290 29.945 30.300 -0.109 0.000 0.856 235 R HN 0.457 nan 8.270 nan 0.000 0.436 236 E N 0.573 120.709 120.200 -0.105 0.000 2.077 236 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 236 E C 1.937 178.480 176.600 -0.095 0.000 0.989 236 E CA 0.910 57.256 56.400 -0.090 0.000 0.800 236 E CB -0.120 29.541 29.700 -0.066 0.000 0.746 236 E HN 0.104 nan 8.360 nan 0.000 0.452 237 L N 1.130 122.293 121.223 -0.099 0.000 2.017 237 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 237 L C 2.481 179.327 176.870 -0.041 0.000 1.073 237 L CA 1.595 56.383 54.840 -0.088 0.000 0.745 237 L CB -0.545 41.453 42.059 -0.103 0.000 0.894 237 L HN 0.138 nan 8.230 nan 0.000 0.432 238 V N -2.489 117.355 119.914 -0.117 0.000 2.427 238 V HA -0.093 4.026 4.120 -0.000 0.000 0.248 238 V C 2.438 178.406 176.094 -0.211 0.000 1.051 238 V CA 1.439 63.634 62.300 -0.175 0.000 1.048 238 V CB -1.858 29.652 31.823 -0.521 0.000 0.666 238 V HN 0.415 nan 8.190 nan 0.000 0.456 239 A N 1.462 124.105 122.820 -0.294 0.000 2.066 239 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 239 A C 2.530 180.148 177.584 0.057 0.000 1.157 239 A CA 1.872 53.829 52.037 -0.133 0.000 0.670 239 A CB -0.867 18.042 19.000 -0.151 0.000 0.804 239 A HN 0.955 nan 8.150 nan 0.000 0.453 240 S N -1.374 114.317 115.700 -0.015 0.000 2.419 240 S HA 0.218 4.688 4.470 -0.000 0.000 0.233 240 S C 1.642 176.108 174.600 -0.222 0.000 1.016 240 S CA 1.510 59.696 58.200 -0.023 0.000 0.974 240 S CB -0.572 62.628 63.200 -0.001 0.000 0.786 240 S HN 1.927 nan 8.310 nan 0.000 0.492 241 G N 0.204 108.768 108.800 -0.393 0.000 2.175 241 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 241 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 241 G C -0.078 174.723 174.900 -0.165 0.000 0.982 241 G CA -0.068 44.566 45.100 -0.776 0.000 0.641 241 G HN 0.715 nan 8.290 nan 0.000 0.527 242 F N 2.854 122.727 119.950 -0.129 0.000 2.612 242 F HA 0.314 4.841 4.527 -0.000 0.000 0.389 242 F C 1.267 177.073 175.800 0.011 0.000 1.055 242 F CA 0.207 58.180 58.000 -0.045 0.000 1.232 242 F CB 0.630 39.611 39.000 -0.032 0.000 1.044 242 F HN 0.198 nan 8.300 nan 0.000 0.560 243 N N 4.892 123.217 118.700 -0.625 0.000 2.270 243 N HA 0.012 4.752 4.740 -0.000 0.000 0.198 243 N C 0.373 175.636 175.510 -0.411 0.000 1.117 243 N CA 0.323 53.150 53.050 -0.372 0.000 0.845 243 N CB -0.165 38.196 38.487 -0.209 0.000 0.980 243 N HN 0.726 nan 8.380 nan 0.000 0.486 244 R N 0.011 119.997 120.500 -0.857 0.000 2.633 244 R HA 0.295 4.635 4.340 -0.000 0.000 0.348 244 R C -0.841 175.343 176.300 -0.193 0.000 1.100 244 R CA -0.187 55.672 56.100 -0.401 0.000 1.068 244 R CB 0.924 31.003 30.300 -0.369 0.000 1.351 244 R HN 0.043 nan 8.270 nan 0.000 0.575 245 V N 1.361 121.252 119.914 -0.039 0.000 2.680 245 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 245 V C -1.374 174.729 176.094 0.015 0.000 1.052 245 V CA -0.705 61.570 62.300 -0.042 0.000 0.908 245 V CB 1.402 33.387 31.823 0.270 0.000 1.001 245 V HN 0.240 nan 8.190 nan 0.000 0.431 246 F N 3.414 123.268 119.950 -0.161 0.000 2.711 246 F HA 0.569 5.096 4.527 -0.000 0.000 0.313 246 F C -0.946 174.308 175.800 -0.910 0.000 1.141 246 F CA -1.384 56.209 58.000 -0.678 0.000 0.941 246 F CB 1.460 40.187 39.000 -0.455 0.000 1.349 246 F HN 0.493 nan 8.300 nan 0.000 0.464 247 L N 1.866 122.494 121.223 -0.993 0.000 2.534 247 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 247 L C -0.015 176.914 176.870 0.098 0.000 1.178 247 L CA 0.438 54.913 54.840 -0.608 0.000 0.907 247 L CB 0.023 41.797 42.059 -0.475 0.000 1.164 247 L HN 0.973 nan 8.230 nan 0.000 0.482 248 G N 1.880 110.784 108.800 0.174 0.000 2.704 248 G HA2 0.290 4.250 3.960 -0.000 0.000 0.280 248 G HA3 0.290 4.250 3.960 -0.000 0.000 0.280 248 G C 0.562 175.597 174.900 0.226 0.000 1.499 248 G CA 0.249 45.491 45.100 0.238 0.000 1.146 248 G HN 0.716 nan 8.290 nan 0.000 0.558 249 T N -0.357 114.302 114.554 0.174 0.000 2.867 249 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 249 T C 1.188 175.919 174.700 0.052 0.000 1.057 249 T CA 1.237 63.418 62.100 0.136 0.000 1.136 249 T CB -0.188 68.707 68.868 0.044 0.000 0.874 249 T HN 0.629 nan 8.240 nan 0.000 0.466 250 D N 1.040 121.469 120.400 0.049 0.000 2.751 250 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 250 D C -0.171 176.244 176.300 0.192 0.000 1.149 250 D CA 0.708 54.761 54.000 0.087 0.000 0.682 250 D CB -1.732 39.017 40.800 -0.085 0.000 1.068 250 D HN 0.590 nan 8.370 nan 0.000 0.429 251 S N -0.363 115.441 115.700 0.173 0.000 2.515 251 S HA 0.453 4.923 4.470 -0.000 0.000 0.285 251 S C 0.192 174.977 174.600 0.309 0.000 1.265 251 S CA 0.410 58.719 58.200 0.181 0.000 1.079 251 S CB 0.442 63.724 63.200 0.137 0.000 0.877 251 S HN 0.654 nan 8.310 nan 0.000 0.493 252 A N 7.223 130.192 122.820 0.248 0.000 3.266 252 A HA 0.503 4.823 4.320 -0.000 0.000 0.310 252 A C -2.846 174.742 177.584 0.006 0.000 1.066 252 A CA -1.248 50.856 52.037 0.112 0.000 0.839 252 A CB 0.806 19.825 19.000 0.032 0.000 1.192 252 A HN 0.650 nan 8.150 nan 0.000 0.496 253 P HA 0.317 nan 4.420 nan 0.000 0.276 253 P C -0.954 176.089 177.300 -0.428 0.000 1.230 253 P CA 0.509 63.502 63.100 -0.177 0.000 0.776 253 P CB 0.736 32.177 31.700 -0.431 0.000 0.888 254 H N 0.387 119.435 119.070 -0.036 0.000 2.771 254 H HA 0.385 4.941 4.556 -0.000 0.000 0.361 254 H C -0.013 175.279 175.328 -0.060 0.000 1.108 254 H CA -0.744 55.273 56.048 -0.052 0.000 1.201 254 H CB 2.309 32.050 29.762 -0.035 0.000 1.681 254 H HN 0.512 nan 8.280 nan 0.000 0.534 255 A N 2.221 125.051 122.820 0.016 0.000 2.587 255 A HA -0.085 4.235 4.320 -0.000 0.000 0.233 255 A C 1.821 179.408 177.584 0.004 0.000 1.049 255 A CA 0.427 52.459 52.037 -0.009 0.000 0.754 255 A CB 0.092 19.066 19.000 -0.043 0.000 0.977 255 A HN 0.953 nan 8.150 nan 0.000 0.509 256 R N 1.089 121.647 120.500 0.097 0.000 2.096 256 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 256 R C 2.026 178.390 176.300 0.106 0.000 1.139 256 R CA 2.289 58.484 56.100 0.158 0.000 0.952 256 R CB -0.485 29.911 30.300 0.159 0.000 0.854 256 R HN 1.055 nan 8.270 nan 0.000 0.436 257 H N -0.814 118.295 119.070 0.064 0.000 2.489 257 H HA -0.012 4.544 4.556 -0.000 0.000 0.293 257 H C 1.123 176.463 175.328 0.020 0.000 1.066 257 H CA 0.843 56.912 56.048 0.036 0.000 1.305 257 H CB -0.043 29.735 29.762 0.027 0.000 1.386 257 H HN 0.134 nan 8.280 nan 0.000 0.551 258 R N 0.688 120.903 120.500 -0.475 0.000 2.210 258 R HA 0.089 4.428 4.340 -0.000 0.000 0.203 258 R C 2.021 178.211 176.300 -0.183 0.000 1.010 258 R CA 0.119 56.020 56.100 -0.332 0.000 1.008 258 R CB 0.142 30.246 30.300 -0.327 0.000 0.923 258 R HN 0.291 nan 8.270 nan 0.000 0.469 259 K N 0.999 121.326 120.400 -0.122 0.000 2.067 259 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 259 K C 0.464 176.953 176.600 -0.185 0.000 1.048 259 K CA 0.772 56.966 56.287 -0.155 0.000 0.954 259 K CB 0.236 32.641 32.500 -0.158 0.000 0.737 259 K HN 0.252 nan 8.250 nan 0.000 0.444 260 E N 2.168 122.305 120.200 -0.104 0.000 2.201 260 E HA 0.076 4.426 4.350 -0.000 0.000 0.272 260 E C -0.303 176.277 176.600 -0.033 0.000 1.228 260 E CA -0.321 56.039 56.400 -0.067 0.000 1.305 260 E CB 0.348 30.057 29.700 0.015 0.000 1.381 260 E HN 0.140 nan 8.360 nan 0.000 0.475 261 S N -0.977 114.686 115.700 -0.063 0.000 2.732 261 S HA 0.252 4.721 4.470 -0.000 0.000 0.293 261 S C 1.066 175.629 174.600 -0.062 0.000 1.159 261 S CA -0.376 57.799 58.200 -0.041 0.000 0.847 261 S CB 1.341 64.521 63.200 -0.034 0.000 1.169 261 S HN 0.157 nan 8.310 nan 0.000 0.501 262 S N -1.036 114.635 115.700 -0.048 0.000 2.481 262 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 262 S C 0.760 175.313 174.600 -0.078 0.000 0.996 262 S CA 0.467 58.634 58.200 -0.056 0.000 0.942 262 S CB -0.852 62.325 63.200 -0.037 0.000 0.768 262 S HN 1.019 nan 8.310 nan 0.000 0.520 263 C N 2.553 121.802 119.300 -0.085 0.000 3.287 263 C HA 0.694 5.154 4.460 -0.000 0.000 0.260 263 C C 0.748 175.662 174.990 -0.127 0.000 1.133 263 C CA -0.804 58.150 59.018 -0.107 0.000 1.402 263 C CB -0.566 27.129 27.740 -0.076 0.000 1.832 263 C HN 0.583 nan 8.230 nan 0.000 0.509 264 G N 3.331 112.026 108.800 -0.175 0.000 2.365 264 G HA2 0.388 4.348 3.960 -0.000 0.000 0.249 264 G HA3 0.388 4.348 3.960 -0.000 0.000 0.249 264 G C 0.372 175.204 174.900 -0.114 0.000 1.288 264 G CA 0.024 45.022 45.100 -0.171 0.000 0.887 264 G HN 0.929 nan 8.290 nan 0.000 0.524 265 C N 1.439 120.623 119.300 -0.194 0.000 2.676 265 C HA 0.502 4.961 4.460 -0.000 0.000 0.416 265 C C 1.323 176.214 174.990 -0.164 0.000 1.299 265 C CA -0.322 58.499 59.018 -0.329 0.000 2.048 265 C CB -0.006 27.171 27.740 -0.938 0.000 2.713 265 C HN 0.908 nan 8.230 nan 0.000 0.624 266 A N 2.421 125.168 122.820 -0.121 0.000 2.362 266 A HA 0.684 5.004 4.320 -0.000 0.000 0.276 266 A C 0.487 178.054 177.584 -0.028 0.000 1.153 266 A CA 0.511 52.432 52.037 -0.193 0.000 0.813 266 A CB -0.280 18.496 19.000 -0.373 0.000 1.081 266 A HN 1.896 nan 8.150 nan 0.000 0.507 267 G N 0.218 109.034 108.800 0.026 0.000 2.301 267 G HA2 0.355 4.315 3.960 -0.000 0.000 0.290 267 G HA3 0.355 4.315 3.960 -0.000 0.000 0.290 267 G C -0.961 174.044 174.900 0.176 0.000 1.669 267 G CA -0.492 44.682 45.100 0.123 0.000 0.945 267 G HN 1.101 nan 8.290 nan 0.000 0.710 268 C N 1.468 120.837 119.300 0.115 0.000 2.329 268 C HA 0.598 5.058 4.460 -0.000 0.000 0.329 268 C C 0.274 175.380 174.990 0.193 0.000 1.275 268 C CA -0.567 58.538 59.018 0.145 0.000 1.726 268 C CB 0.467 28.204 27.740 -0.005 0.000 2.291 268 C HN 0.659 nan 8.230 nan 0.000 0.514 269 F N 5.512 125.515 119.950 0.088 0.000 2.515 269 F HA 0.268 4.795 4.527 -0.000 0.000 0.353 269 F C 0.988 176.825 175.800 0.060 0.000 1.213 269 F CA -0.897 57.130 58.000 0.046 0.000 1.194 269 F CB -0.179 38.834 39.000 0.021 0.000 1.488 269 F HN 0.722 nan 8.300 nan 0.000 0.619 270 N N 2.838 121.401 118.700 -0.227 0.000 2.205 270 N HA 0.113 4.853 4.740 -0.000 0.000 0.201 270 N C 1.467 176.819 175.510 -0.264 0.000 1.128 270 N CA 0.555 53.462 53.050 -0.239 0.000 0.867 270 N CB -0.368 37.861 38.487 -0.430 0.000 0.996 270 N HN 0.334 nan 8.380 nan 0.000 0.503 271 A N 1.717 124.300 122.820 -0.395 0.000 1.917 271 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 271 A C -0.139 177.387 177.584 -0.096 0.000 1.182 271 A CA 1.448 53.378 52.037 -0.178 0.000 0.633 271 A CB -1.564 17.394 19.000 -0.069 0.000 0.819 271 A HN 0.325 nan 8.150 nan 0.000 0.448 272 P HA -0.064 nan 4.420 nan 0.000 0.220 272 P C 1.101 178.419 177.300 0.030 0.000 1.148 272 P CA 1.963 65.005 63.100 -0.096 0.000 0.803 272 P CB -0.046 31.444 31.700 -0.351 0.000 0.782 273 T N -6.084 108.488 114.554 0.030 0.000 3.058 273 T HA 0.476 4.826 4.350 -0.000 0.000 0.278 273 T C 1.615 176.421 174.700 0.177 0.000 0.974 273 T CA 0.331 62.504 62.100 0.121 0.000 0.893 273 T CB -0.378 68.566 68.868 0.126 0.000 1.138 273 T HN -0.074 nan 8.240 nan 0.000 0.529 274 A N 1.964 124.872 122.820 0.147 0.000 1.877 274 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 274 A C 2.151 179.862 177.584 0.212 0.000 1.186 274 A CA 1.494 53.579 52.037 0.080 0.000 0.620 274 A CB -0.869 18.186 19.000 0.092 0.000 0.822 274 A HN 0.419 nan 8.150 nan 0.000 0.443 275 L N 0.057 121.504 121.223 0.373 0.000 2.017 275 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 275 L C 2.437 179.540 176.870 0.389 0.000 1.073 275 L CA 2.311 57.439 54.840 0.480 0.000 0.745 275 L CB -1.009 41.232 42.059 0.304 0.000 0.894 275 L HN 0.315 nan 8.230 nan 0.000 0.432 276 G N -1.980 106.974 108.800 0.257 0.000 2.448 276 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 276 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 276 G C 1.577 176.587 174.900 0.184 0.000 1.127 276 G CA 0.876 46.107 45.100 0.219 0.000 0.766 276 G HN 0.472 nan 8.290 nan 0.000 0.552 277 S N -0.265 115.532 115.700 0.163 0.000 2.371 277 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 277 S C 1.984 176.650 174.600 0.109 0.000 1.029 277 S CA 0.672 58.931 58.200 0.099 0.000 0.978 277 S CB -0.393 62.871 63.200 0.106 0.000 0.833 277 S HN 0.554 nan 8.310 nan 0.000 0.466 278 Y N 1.708 122.157 120.300 0.249 0.000 2.181 278 Y HA -0.160 4.389 4.550 -0.000 0.000 0.288 278 Y C 2.723 178.776 175.900 0.255 0.000 1.146 278 Y CA 0.694 59.004 58.100 0.350 0.000 1.164 278 Y CB -0.430 38.366 38.460 0.560 0.000 0.982 278 Y HN 0.283 nan 8.280 nan 0.000 0.515 279 A N -0.165 122.686 122.820 0.050 0.000 1.877 279 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 279 A C 2.236 179.557 177.584 -0.438 0.000 1.186 279 A CA 2.303 53.848 52.037 -0.821 0.000 0.620 279 A CB -1.310 16.890 19.000 -1.333 0.000 0.822 279 A HN 0.400 nan 8.150 nan 0.000 0.443 280 T N -0.188 114.314 114.554 -0.088 0.000 2.665 280 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 280 T C 1.882 176.624 174.700 0.070 0.000 1.035 280 T CA 1.821 63.999 62.100 0.129 0.000 1.151 280 T CB -0.525 68.441 68.868 0.164 0.000 0.862 280 T HN 0.175 nan 8.240 nan 0.000 0.438 281 V N 0.456 120.410 119.914 0.067 0.000 2.295 281 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 281 V C 2.110 178.198 176.094 -0.010 0.000 1.049 281 V CA 1.661 63.968 62.300 0.011 0.000 1.024 281 V CB -0.773 31.047 31.823 -0.006 0.000 0.648 281 V HN 0.391 nan 8.190 nan 0.000 0.447 282 F N 0.453 120.368 119.950 -0.059 0.000 2.171 282 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 282 F C 2.523 178.286 175.800 -0.062 0.000 1.090 282 F CA 2.025 59.993 58.000 -0.054 0.000 1.293 282 F CB -0.312 38.667 39.000 -0.035 0.000 1.013 282 F HN 0.198 nan 8.300 nan 0.000 0.486 283 E N 0.431 120.680 120.200 0.082 0.000 2.051 283 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 283 E C 1.980 178.626 176.600 0.076 0.000 0.991 283 E CA 1.457 57.907 56.400 0.084 0.000 0.799 283 E CB -0.104 29.698 29.700 0.170 0.000 0.748 283 E HN 0.481 nan 8.360 nan 0.000 0.449 284 E N -0.376 119.858 120.200 0.056 0.000 2.153 284 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 284 E C 1.625 178.229 176.600 0.006 0.000 0.988 284 E CA 0.853 57.270 56.400 0.027 0.000 0.811 284 E CB 0.043 29.747 29.700 0.006 0.000 0.746 284 E HN 0.328 nan 8.360 nan 0.000 0.466 285 M N 0.650 120.242 119.600 -0.013 0.000 2.563 285 M HA 0.037 4.517 4.480 -0.000 0.000 0.231 285 M C -0.120 176.188 176.300 0.013 0.000 1.136 285 M CA 0.293 55.575 55.300 -0.030 0.000 1.026 285 M CB -0.439 32.094 32.600 -0.111 0.000 1.597 285 M HN 0.006 nan 8.290 nan 0.000 0.495 286 N N 0.782 119.505 118.700 0.038 0.000 2.721 286 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 286 N C 0.176 175.728 175.510 0.070 0.000 1.072 286 N CA 0.970 54.050 53.050 0.050 0.000 0.710 286 N CB -1.391 37.118 38.487 0.037 0.000 0.993 286 N HN 0.534 nan 8.380 nan 0.000 0.547 287 A N -0.552 122.338 122.820 0.116 0.000 2.610 287 A HA 0.395 4.715 4.320 -0.000 0.000 0.290 287 A C 1.494 179.244 177.584 0.276 0.000 1.001 287 A CA -0.439 51.716 52.037 0.196 0.000 1.004 287 A CB 0.206 19.370 19.000 0.274 0.000 1.220 287 A HN 0.210 nan 8.150 nan 0.000 0.507 288 L N 0.139 121.447 121.223 0.143 0.000 2.265 288 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 288 L C 2.976 179.870 176.870 0.041 0.000 1.117 288 L CA 1.495 56.379 54.840 0.074 0.000 0.782 288 L CB -0.120 41.920 42.059 -0.032 0.000 0.914 288 L HN 0.764 nan 8.230 nan 0.000 0.441 289 Q N -0.508 119.263 119.800 -0.048 0.000 2.364 289 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 289 Q C 0.951 176.858 176.000 -0.154 0.000 0.977 289 Q CA 1.492 57.212 55.803 -0.138 0.000 0.885 289 Q CB -0.383 28.212 28.738 -0.238 0.000 0.941 289 Q HN 0.590 nan 8.270 nan 0.000 0.464 290 H N -1.026 118.146 119.070 0.169 0.000 2.586 290 H HA 0.122 4.678 4.556 -0.000 0.000 0.273 290 H C 1.037 176.349 175.328 -0.027 0.000 0.997 290 H CA -0.160 55.993 56.048 0.175 0.000 1.177 290 H CB -0.121 29.848 29.762 0.345 0.000 1.471 290 H HN 0.262 nan 8.280 nan 0.000 0.538 291 F N 2.240 121.993 119.950 -0.329 0.000 2.128 291 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 291 F C 2.414 178.001 175.800 -0.356 0.000 1.100 291 F CA 1.467 58.969 58.000 -0.831 0.000 1.260 291 F CB 0.110 38.694 39.000 -0.693 0.000 1.009 291 F HN 0.071 nan 8.300 nan 0.000 0.476 292 E N 0.372 120.421 120.200 -0.252 0.000 2.058 292 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 292 E C 2.297 178.781 176.600 -0.193 0.000 0.997 292 E CA 1.242 57.481 56.400 -0.268 0.000 0.801 292 E CB -0.403 29.258 29.700 -0.064 0.000 0.746 292 E HN 0.464 nan 8.360 nan 0.000 0.450 293 A N 0.700 123.484 122.820 -0.060 0.000 1.883 293 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 293 A C 2.052 179.640 177.584 0.007 0.000 1.186 293 A CA 1.557 53.593 52.037 -0.001 0.000 0.624 293 A CB -1.051 17.998 19.000 0.082 0.000 0.822 293 A HN 0.548 nan 8.150 nan 0.000 0.444 294 F N 0.499 120.365 119.950 -0.138 0.000 2.095 294 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 294 F C 2.375 178.086 175.800 -0.149 0.000 1.104 294 F CA 2.045 59.988 58.000 -0.095 0.000 1.232 294 F CB -0.477 38.470 39.000 -0.087 0.000 0.987 294 F HN 0.307 nan 8.300 nan 0.000 0.475 295 C N -0.810 118.324 119.300 -0.276 0.000 2.467 295 C HA 0.051 4.511 4.460 -0.000 0.000 0.279 295 C C 2.313 177.214 174.990 -0.148 0.000 1.347 295 C CA 1.271 60.100 59.018 -0.314 0.000 1.748 295 C CB -0.885 26.551 27.740 -0.507 0.000 1.977 295 C HN 0.555 nan 8.230 nan 0.000 0.501 296 S N -1.415 114.204 115.700 -0.134 0.000 2.817 296 S HA 0.195 4.665 4.470 -0.000 0.000 0.262 296 S C 0.945 175.512 174.600 -0.055 0.000 1.051 296 S CA 0.037 58.193 58.200 -0.074 0.000 1.185 296 S CB 0.590 63.717 63.200 -0.123 0.000 1.152 296 S HN 0.355 nan 8.310 nan 0.000 0.653 297 V N 1.378 121.246 119.914 -0.078 0.000 3.103 297 V HA 0.118 4.237 4.120 -0.000 0.000 0.229 297 V C 1.541 177.550 176.094 -0.142 0.000 1.304 297 V CA 0.332 62.582 62.300 -0.084 0.000 1.298 297 V CB -0.410 31.382 31.823 -0.051 0.000 1.093 297 V HN 0.224 nan 8.190 nan 0.000 0.489 298 N N 1.961 120.576 118.700 -0.142 0.000 2.084 298 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 298 N C 1.858 177.056 175.510 -0.519 0.000 1.030 298 N CA 1.918 54.873 53.050 -0.158 0.000 0.849 298 N CB -0.765 37.743 38.487 0.034 0.000 1.012 298 N HN 0.495 nan 8.380 nan 0.000 0.423 299 G N 1.951 110.096 108.800 -1.092 0.000 2.480 299 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 299 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 299 G C -0.756 173.315 174.900 -1.383 0.000 1.200 299 G CA 0.682 44.378 45.100 -2.340 0.000 0.782 299 G HN 0.330 nan 8.290 nan 0.000 0.554 300 P HA -0.175 nan 4.420 nan 0.000 0.216 300 P C 1.835 178.993 177.300 -0.236 0.000 1.154 300 P CA 1.770 64.681 63.100 -0.316 0.000 0.865 300 P CB -0.104 31.545 31.700 -0.084 0.000 0.789 301 Q N -1.701 117.967 119.800 -0.220 0.000 2.084 301 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 301 Q C 2.004 177.929 176.000 -0.124 0.000 0.978 301 Q CA 1.320 57.042 55.803 -0.135 0.000 0.844 301 Q CB -0.634 28.044 28.738 -0.100 0.000 0.898 301 Q HN 0.124 nan 8.270 nan 0.000 0.426 302 F N -0.196 119.572 119.950 -0.303 0.000 2.146 302 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 302 F C 1.230 176.873 175.800 -0.260 0.000 1.096 302 F CA 1.249 59.097 58.000 -0.253 0.000 1.275 302 F CB -0.115 38.751 39.000 -0.223 0.000 1.008 302 F HN 0.115 nan 8.300 nan 0.000 0.480 303 Y N 0.264 120.366 120.300 -0.331 0.000 2.546 303 Y HA 0.224 4.774 4.550 -0.000 0.000 0.287 303 Y C 1.835 177.621 175.900 -0.190 0.000 1.158 303 Y CA 0.544 58.488 58.100 -0.260 0.000 1.307 303 Y CB -0.430 37.877 38.460 -0.256 0.000 1.036 303 Y HN 0.151 nan 8.280 nan 0.000 0.532 304 G N 0.903 109.659 108.800 -0.073 0.000 2.225 304 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 304 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 304 G C -0.345 174.545 174.900 -0.018 0.000 1.060 304 G CA 0.134 45.197 45.100 -0.061 0.000 0.833 304 G HN 0.271 nan 8.290 nan 0.000 0.498 305 L N 0.030 121.248 121.223 -0.008 0.000 2.319 305 L HA 0.626 4.966 4.340 -0.000 0.000 0.267 305 L C -1.753 175.111 176.870 -0.010 0.000 1.011 305 L CA -2.634 52.213 54.840 0.011 0.000 0.818 305 L CB 1.976 44.080 42.059 0.074 0.000 1.316 305 L HN -0.069 nan 8.230 nan 0.000 0.432 306 P HA 0.113 nan 4.420 nan 0.000 0.272 306 P C -0.615 176.671 177.300 -0.024 0.000 1.223 306 P CA -0.290 62.794 63.100 -0.026 0.000 0.784 306 P CB 0.787 32.468 31.700 -0.032 0.000 0.923 307 V N 3.200 123.090 119.914 -0.040 0.000 2.686 307 V HA 0.048 4.168 4.120 -0.000 0.000 0.295 307 V C 0.994 177.039 176.094 -0.081 0.000 1.055 307 V CA -0.376 61.892 62.300 -0.052 0.000 1.050 307 V CB -0.134 31.653 31.823 -0.060 0.000 0.984 307 V HN 0.538 nan 8.190 nan 0.000 0.482 308 N N 3.609 122.245 118.700 -0.107 0.000 2.441 308 N HA 0.052 4.792 4.740 -0.000 0.000 0.251 308 N C 0.234 175.598 175.510 -0.244 0.000 1.242 308 N CA -0.060 52.897 53.050 -0.156 0.000 0.898 308 N CB 0.783 39.171 38.487 -0.165 0.000 1.100 308 N HN 0.856 nan 8.380 nan 0.000 0.443 309 D N -2.301 117.961 120.400 -0.230 0.000 2.462 309 D HA 0.015 4.654 4.640 -0.000 0.000 0.221 309 D C 0.190 176.296 176.300 -0.324 0.000 1.173 309 D CA -0.331 53.512 54.000 -0.262 0.000 0.831 309 D CB -0.236 40.503 40.800 -0.101 0.000 1.001 309 D HN 0.426 nan 8.370 nan 0.000 0.499 310 T N -2.899 111.426 114.554 -0.381 0.000 2.949 310 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 310 T C -0.420 173.913 174.700 -0.612 0.000 1.034 310 T CA -0.791 61.130 62.100 -0.298 0.000 1.018 310 T CB 1.293 70.102 68.868 -0.099 0.000 1.135 310 T HN -0.075 nan 8.240 nan 0.000 0.532 311 F N 0.110 120.046 119.950 -0.023 0.000 2.577 311 F HA 0.737 5.263 4.527 -0.000 0.000 0.318 311 F C 0.021 175.803 175.800 -0.029 0.000 1.065 311 F CA -1.364 56.622 58.000 -0.024 0.000 0.929 311 F CB 1.915 40.908 39.000 -0.011 0.000 1.237 311 F HN 0.784 nan 8.300 nan 0.000 0.468 312 I N -1.693 118.961 120.570 0.139 0.000 2.934 312 I HA 0.701 4.871 4.170 -0.000 0.000 0.306 312 I C -1.453 174.727 176.117 0.105 0.000 1.110 312 I CA -0.859 60.487 61.300 0.076 0.000 1.019 312 I CB 2.605 40.599 38.000 -0.010 0.000 1.227 312 I HN 0.508 nan 8.210 nan 0.000 0.434 313 E N 3.583 123.835 120.200 0.087 0.000 2.176 313 E HA 0.556 4.905 4.350 -0.000 0.000 0.267 313 E C -1.504 175.172 176.600 0.126 0.000 0.893 313 E CA -0.775 55.689 56.400 0.107 0.000 0.761 313 E CB 2.725 32.479 29.700 0.090 0.000 1.133 313 E HN 0.430 nan 8.360 nan 0.000 0.409 314 L N 2.580 123.904 121.223 0.169 0.000 2.334 314 L HA 0.397 4.737 4.340 -0.000 0.000 0.277 314 L C -0.541 176.561 176.870 0.387 0.000 1.075 314 L CA -0.689 54.305 54.840 0.256 0.000 0.804 314 L CB 1.274 43.460 42.059 0.213 0.000 1.174 314 L HN 0.253 nan 8.230 nan 0.000 0.438 315 V N 2.621 122.744 119.914 0.348 0.000 2.555 315 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 315 V C 0.192 176.276 176.094 -0.018 0.000 1.038 315 V CA -0.807 61.607 62.300 0.190 0.000 0.887 315 V CB 1.747 33.612 31.823 0.070 0.000 0.991 315 V HN 0.644 nan 8.190 nan 0.000 0.434 316 R N 2.783 122.986 120.500 -0.495 0.000 3.701 316 R HA 0.495 4.835 4.340 -0.000 0.000 0.210 316 R C -0.006 176.010 176.300 -0.473 0.000 1.598 316 R CA 0.254 55.751 56.100 -1.004 0.000 1.427 316 R CB -0.203 29.183 30.300 -1.523 0.000 1.339 316 R HN 0.946 nan 8.270 nan 0.000 0.720 317 E N 2.147 122.179 120.200 -0.281 0.000 2.246 317 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 317 E C -1.026 175.499 176.600 -0.125 0.000 0.880 317 E CA -0.775 55.525 56.400 -0.166 0.000 0.762 317 E CB 1.162 30.805 29.700 -0.095 0.000 1.180 317 E HN 0.575 nan 8.360 nan 0.000 0.416 318 E N 1.105 121.239 120.200 -0.111 0.000 2.413 318 E HA 0.244 4.594 4.350 -0.000 0.000 0.263 318 E C -0.258 176.318 176.600 -0.041 0.000 1.015 318 E CA 0.432 56.786 56.400 -0.077 0.000 0.916 318 E CB 0.687 30.346 29.700 -0.068 0.000 0.947 318 E HN 0.546 nan 8.360 nan 0.000 0.440 319 Q N 1.477 121.263 119.800 -0.023 0.000 2.462 319 Q HA 0.238 4.578 4.340 -0.000 0.000 0.285 319 Q C -1.079 174.920 176.000 -0.002 0.000 1.035 319 Q CA -0.857 54.943 55.803 -0.005 0.000 0.799 319 Q CB 2.196 30.942 28.738 0.012 0.000 1.452 319 Q HN 0.392 nan 8.270 nan 0.000 0.404 320 Q N 1.203 121.004 119.800 0.003 0.000 2.241 320 Q HA 0.373 4.713 4.340 -0.000 0.000 0.254 320 Q C -0.621 175.385 176.000 0.009 0.000 0.917 320 Q CA -0.356 55.447 55.803 0.001 0.000 0.919 320 Q CB 2.057 30.795 28.738 0.001 0.000 1.237 320 Q HN 0.394 nan 8.270 nan 0.000 0.434 321 V N 1.917 121.830 119.914 -0.001 0.000 2.686 321 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 321 V C 0.535 176.632 176.094 0.007 0.000 1.055 321 V CA -0.534 61.768 62.300 0.003 0.000 1.050 321 V CB 1.047 32.855 31.823 -0.024 0.000 0.984 321 V HN 0.897 nan 8.190 nan 0.000 0.482 322 A N 3.745 126.580 122.820 0.025 0.000 2.555 322 A HA 0.096 4.415 4.320 -0.000 0.000 0.233 322 A C 1.281 178.870 177.584 0.009 0.000 1.060 322 A CA -0.041 52.014 52.037 0.030 0.000 0.759 322 A CB 0.047 19.081 19.000 0.057 0.000 0.995 322 A HN 0.914 nan 8.150 nan 0.000 0.506 323 E N 0.243 120.448 120.200 0.008 0.000 2.152 323 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 323 E C 0.591 177.186 176.600 -0.008 0.000 0.983 323 E CA 1.456 57.852 56.400 -0.007 0.000 0.818 323 E CB -0.139 29.561 29.700 0.000 0.000 0.758 323 E HN 0.830 nan 8.360 nan 0.000 0.467 324 S N -0.878 114.832 115.700 0.017 0.000 2.587 324 S HA 0.597 5.067 4.470 -0.000 0.000 0.269 324 S C -0.735 173.899 174.600 0.057 0.000 1.154 324 S CA -0.945 57.272 58.200 0.028 0.000 0.824 324 S CB 1.297 64.511 63.200 0.024 0.000 1.118 324 S HN 0.023 nan 8.310 nan 0.000 0.462 325 I N 1.359 121.969 120.570 0.068 0.000 2.466 325 I HA 0.615 4.785 4.170 -0.000 0.000 0.289 325 I C 0.377 176.538 176.117 0.073 0.000 1.026 325 I CA -0.943 60.415 61.300 0.097 0.000 1.078 325 I CB 1.818 39.892 38.000 0.125 0.000 1.249 325 I HN 0.985 nan 8.210 nan 0.000 0.429 326 A N 7.494 130.363 122.820 0.081 0.000 2.477 326 A HA 0.576 4.895 4.320 -0.000 0.000 0.246 326 A C -0.350 177.267 177.584 0.055 0.000 1.078 326 A CA 0.196 52.270 52.037 0.061 0.000 0.770 326 A CB 0.227 19.262 19.000 0.059 0.000 1.011 326 A HN 0.689 nan 8.150 nan 0.000 0.494 327 L N 1.346 122.593 121.223 0.040 0.000 2.298 327 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 327 L C 1.696 178.587 176.870 0.036 0.000 1.010 327 L CA -0.734 54.125 54.840 0.032 0.000 0.812 327 L CB 1.262 43.336 42.059 0.024 0.000 1.331 327 L HN 0.855 nan 8.230 nan 0.000 0.450 328 T N -0.876 113.697 114.554 0.033 0.000 2.665 328 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 328 T C 0.012 174.728 174.700 0.027 0.000 1.035 328 T CA 1.317 63.434 62.100 0.029 0.000 1.151 328 T CB -0.158 68.727 68.868 0.027 0.000 0.862 328 T HN 0.501 nan 8.240 nan 0.000 0.438 329 D N 0.796 121.216 120.400 0.033 0.000 2.498 329 D HA 0.454 5.094 4.640 -0.000 0.000 0.247 329 D C -0.265 176.067 176.300 0.052 0.000 1.070 329 D CA -0.306 53.711 54.000 0.029 0.000 0.842 329 D CB 1.849 42.660 40.800 0.019 0.000 1.361 329 D HN 0.050 nan 8.370 nan 0.000 0.484 330 D N 0.029 120.457 120.400 0.047 0.000 3.856 330 D HA -0.186 4.454 4.640 -0.000 0.000 0.276 330 D C -0.879 175.464 176.300 0.072 0.000 2.073 330 D CA 1.237 55.287 54.000 0.083 0.000 1.163 330 D CB -0.430 40.485 40.800 0.193 0.000 0.937 330 D HN 0.515 nan 8.370 nan 0.000 1.140 331 T N -1.808 112.795 114.554 0.082 0.000 2.868 331 T HA 0.672 5.022 4.350 -0.000 0.000 0.306 331 T C -0.445 174.280 174.700 0.041 0.000 1.224 331 T CA -0.967 61.165 62.100 0.054 0.000 1.012 331 T CB 0.936 69.836 68.868 0.054 0.000 1.221 331 T HN 0.446 nan 8.240 nan 0.000 0.499 332 L N 1.819 123.046 121.223 0.006 0.000 2.317 332 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 332 L C -0.601 176.290 176.870 0.034 0.000 1.024 332 L CA -1.327 53.501 54.840 -0.020 0.000 0.810 332 L CB 2.060 44.008 42.059 -0.185 0.000 1.240 332 L HN 0.551 nan 8.230 nan 0.000 0.427 333 V N 4.624 124.556 119.914 0.029 0.000 2.333 333 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 333 V C -1.889 174.230 176.094 0.042 0.000 1.028 333 V CA -1.514 60.741 62.300 -0.075 0.000 0.851 333 V CB 1.103 32.661 31.823 -0.442 0.000 1.000 333 V HN 0.604 nan 8.190 nan 0.000 0.456 334 P HA 0.127 nan 4.420 nan 0.000 0.274 334 P C -0.308 177.030 177.300 0.063 0.000 1.237 334 P CA -0.507 62.653 63.100 0.099 0.000 0.793 334 P CB 0.693 32.378 31.700 -0.025 0.000 0.977 335 F N 3.708 123.616 119.950 -0.069 0.000 2.623 335 F HA -0.023 4.504 4.527 -0.000 0.000 0.383 335 F C 1.298 177.084 175.800 -0.022 0.000 1.077 335 F CA 0.449 58.431 58.000 -0.030 0.000 1.268 335 F CB -0.525 38.448 39.000 -0.045 0.000 1.053 335 F HN 0.294 nan 8.300 nan 0.000 0.571 336 L N 3.843 124.776 121.223 -0.484 0.000 4.291 336 L HA -0.261 4.078 4.340 -0.000 0.000 0.413 336 L C 0.738 177.507 176.870 -0.169 0.000 1.162 336 L CA 0.108 54.724 54.840 -0.374 0.000 0.961 336 L CB -2.403 39.396 42.059 -0.433 0.000 2.095 336 L HN 0.892 nan 8.230 nan 0.000 0.838 337 A N 0.601 123.346 122.820 -0.124 0.000 2.591 337 A HA 0.327 4.647 4.320 -0.000 0.000 0.244 337 A C 1.695 179.240 177.584 -0.066 0.000 1.031 337 A CA 1.462 53.451 52.037 -0.081 0.000 0.767 337 A CB -0.094 18.848 19.000 -0.096 0.000 0.942 337 A HN 1.588 nan 8.150 nan 0.000 0.514 338 G N 1.500 110.275 108.800 -0.042 0.000 2.212 338 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.266 338 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.266 338 G C 0.155 175.037 174.900 -0.030 0.000 0.978 338 G CA 0.537 45.620 45.100 -0.028 0.000 0.632 338 G HN 0.851 nan 8.290 nan 0.000 0.537 339 E N 0.713 120.887 120.200 -0.044 0.000 2.349 339 E HA 0.454 4.804 4.350 -0.000 0.000 0.262 339 E C 0.100 176.681 176.600 -0.031 0.000 1.088 339 E CA 0.027 56.403 56.400 -0.041 0.000 0.899 339 E CB 0.675 30.337 29.700 -0.063 0.000 1.044 339 E HN 0.138 nan 8.360 nan 0.000 0.420 340 T N 1.373 115.912 114.554 -0.025 0.000 2.728 340 T HA 0.326 4.675 4.350 -0.000 0.000 0.296 340 T C 0.156 174.842 174.700 -0.023 0.000 0.940 340 T CA -0.609 61.478 62.100 -0.022 0.000 1.013 340 T CB 0.371 69.226 68.868 -0.022 0.000 0.912 340 T HN 0.292 nan 8.240 nan 0.000 0.484 341 V N 2.510 122.415 119.914 -0.015 0.000 2.713 341 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 341 V C 1.199 177.290 176.094 -0.006 0.000 1.052 341 V CA -1.044 61.257 62.300 0.001 0.000 0.967 341 V CB 1.769 33.608 31.823 0.026 0.000 1.019 341 V HN 0.747 nan 8.190 nan 0.000 0.459 342 R N 1.552 122.056 120.500 0.007 0.000 2.127 342 R HA 0.228 4.568 4.340 -0.000 0.000 0.217 342 R C -0.292 175.882 176.300 -0.210 0.000 1.074 342 R CA 0.615 56.652 56.100 -0.105 0.000 0.991 342 R CB 0.227 30.486 30.300 -0.068 0.000 0.895 342 R HN 0.769 nan 8.270 nan 0.000 0.450 343 W N -0.532 120.760 121.300 -0.014 0.000 2.739 343 W HA 0.506 5.166 4.660 -0.000 0.000 0.331 343 W C -0.797 175.731 176.519 0.014 0.000 1.049 343 W CA -0.519 56.821 57.345 -0.008 0.000 1.234 343 W CB 2.235 31.680 29.460 -0.025 0.000 1.404 343 W HN -0.183 nan 8.180 nan 0.000 0.477 344 S N 0.639 116.498 115.700 0.265 0.000 2.661 344 S HA 0.564 5.034 4.470 -0.000 0.000 0.285 344 S C -0.989 173.717 174.600 0.177 0.000 1.138 344 S CA -0.856 57.454 58.200 0.183 0.000 0.855 344 S CB 1.624 64.889 63.200 0.108 0.000 1.136 344 S HN 0.124 nan 8.310 nan 0.000 0.484 345 V N 2.525 122.515 119.914 0.127 0.000 2.508 345 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 345 V C 0.806 176.944 176.094 0.074 0.000 1.041 345 V CA -0.139 62.218 62.300 0.095 0.000 1.016 345 V CB 0.659 32.510 31.823 0.048 0.000 0.984 345 V HN 0.750 nan 8.190 nan 0.000 0.478 346 K N 0.000 120.445 120.400 0.076 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.321 56.287 0.056 0.000 0.838 346 K CB 0.000 32.535 32.500 0.059 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543