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 2z24_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATSNSS 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 0.000 174.566 174.600 -0.056 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 4 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 5 Q N 1.060 120.806 119.800 -0.089 0.000 2.327 5 Q HA 0.562 4.902 4.340 -0.000 0.000 0.254 5 Q C -1.075 174.983 176.000 0.097 0.000 0.952 5 Q CA -0.356 55.446 55.803 -0.001 0.000 0.884 5 Q CB 0.961 29.707 28.738 0.013 0.000 1.224 5 Q HN 0.672 nan 8.270 nan 0.000 0.422 6 V N 5.106 125.123 119.914 0.172 0.000 2.555 6 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 6 V C -0.359 175.876 176.094 0.236 0.000 1.038 6 V CA -0.741 61.692 62.300 0.222 0.000 0.887 6 V CB 1.797 33.691 31.823 0.119 0.000 0.991 6 V HN 0.714 nan 8.190 nan 0.000 0.434 7 L N 4.470 125.837 121.223 0.239 0.000 2.342 7 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 7 L C -0.287 176.649 176.870 0.110 0.000 0.997 7 L CA -0.404 54.496 54.840 0.100 0.000 0.838 7 L CB 1.616 43.604 42.059 -0.118 0.000 1.224 7 L HN 0.604 nan 8.230 nan 0.000 0.416 8 K N 5.854 126.312 120.400 0.096 0.000 2.307 8 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 8 K C -0.961 175.728 176.600 0.148 0.000 0.973 8 K CA -0.524 55.827 56.287 0.107 0.000 0.846 8 K CB 1.292 33.817 32.500 0.042 0.000 1.100 8 K HN 0.594 nan 8.250 nan 0.000 0.438 9 I N -0.080 120.601 120.570 0.186 0.000 2.785 9 I HA 0.525 4.695 4.170 -0.000 0.000 0.302 9 I C -0.457 175.783 176.117 0.205 0.000 1.069 9 I CA -1.404 59.991 61.300 0.159 0.000 1.045 9 I CB 1.851 39.862 38.000 0.017 0.000 1.236 9 I HN 0.447 nan 8.210 nan 0.000 0.429 10 R N 2.480 123.022 120.500 0.071 0.000 2.638 10 R HA 0.065 4.405 4.340 -0.000 0.000 0.268 10 R C 0.167 176.341 176.300 -0.209 0.000 1.006 10 R CA -0.183 55.735 56.100 -0.304 0.000 1.088 10 R CB 0.231 30.348 30.300 -0.304 0.000 0.950 10 R HN 0.589 nan 8.270 nan 0.000 0.419 11 R N 4.514 124.859 120.500 -0.258 0.000 2.494 11 R HA -0.033 4.307 4.340 -0.000 0.000 0.291 11 R C -1.934 174.279 176.300 -0.145 0.000 0.953 11 R CA -0.715 55.280 56.100 -0.176 0.000 1.098 11 R CB 0.320 30.521 30.300 -0.165 0.000 0.911 11 R HN 0.378 nan 8.270 nan 0.000 0.407 12 P HA 0.142 nan 4.420 nan 0.000 0.277 12 P C -1.151 176.186 177.300 0.061 0.000 1.271 12 P CA -0.146 62.920 63.100 -0.056 0.000 0.795 12 P CB 0.970 32.621 31.700 -0.081 0.000 1.101 13 D N -0.759 119.698 120.400 0.096 0.000 2.523 13 D HA 0.249 4.889 4.640 -0.000 0.000 0.236 13 D C -1.147 174.968 176.300 -0.308 0.000 1.094 13 D CA 0.006 53.926 54.000 -0.134 0.000 0.942 13 D CB 1.835 42.281 40.800 -0.591 0.000 1.447 13 D HN 0.307 nan 8.370 nan 0.000 0.479 14 D N 0.366 120.392 120.400 -0.623 0.000 2.453 14 D HA 0.192 4.832 4.640 -0.000 0.000 0.238 14 D C -0.391 175.566 176.300 -0.571 0.000 1.088 14 D CA -0.576 53.075 54.000 -0.582 0.000 0.854 14 D CB 0.386 40.744 40.800 -0.737 0.000 1.076 14 D HN 0.354 nan 8.370 nan 0.000 0.533 15 W N 2.133 123.421 121.300 -0.020 0.000 3.405 15 W HA 0.169 4.828 4.660 -0.000 0.000 0.300 15 W C 0.536 177.132 176.519 0.128 0.000 1.286 15 W CA -0.353 57.013 57.345 0.035 0.000 1.762 15 W CB -0.079 29.501 29.460 0.200 0.000 1.087 15 W HN 0.500 nan 8.180 nan 0.000 0.703 16 H N 0.075 119.189 119.070 0.073 0.000 3.289 16 H HA 0.372 4.928 4.556 -0.000 0.000 0.330 16 H C -1.796 173.530 175.328 -0.002 0.000 1.187 16 H CA -0.878 55.202 56.048 0.053 0.000 1.601 16 H CB 0.490 30.315 29.762 0.105 0.000 1.997 16 H HN -0.112 nan 8.280 nan 0.000 0.489 17 L N 4.832 126.105 121.223 0.084 0.000 2.455 17 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 17 L C -1.507 175.304 176.870 -0.099 0.000 0.968 17 L CA -0.453 54.425 54.840 0.064 0.000 0.827 17 L CB 1.727 43.792 42.059 0.009 0.000 1.317 17 L HN 0.694 nan 8.230 nan 0.000 0.407 18 H N 6.714 125.913 119.070 0.216 0.000 2.556 18 H HA 0.380 4.936 4.556 -0.000 0.000 0.310 18 H C 0.218 175.645 175.328 0.166 0.000 1.057 18 H CA -0.314 55.850 56.048 0.194 0.000 1.264 18 H CB 1.963 31.831 29.762 0.177 0.000 1.404 18 H HN 0.641 nan 8.280 nan 0.000 0.462 19 L N 2.330 123.709 121.223 0.259 0.000 2.616 19 L HA 0.050 4.390 4.340 -0.000 0.000 0.229 19 L C 0.736 177.742 176.870 0.227 0.000 1.110 19 L CA 0.001 54.972 54.840 0.219 0.000 0.884 19 L CB 0.137 42.300 42.059 0.174 0.000 1.115 19 L HN 0.534 nan 8.230 nan 0.000 0.481 20 R N 0.441 121.091 120.500 0.248 0.000 3.840 20 R HA -0.225 4.115 4.340 -0.000 0.000 0.475 20 R C -0.351 176.075 176.300 0.211 0.000 0.241 20 R CA 1.297 57.493 56.100 0.161 0.000 1.492 20 R CB -1.270 29.064 30.300 0.057 0.000 1.021 20 R HN 0.191 nan 8.270 nan 0.000 0.556 21 D N -1.657 118.816 120.400 0.122 0.000 2.752 21 D HA 0.556 5.196 4.640 -0.000 0.000 0.313 21 D C 0.686 177.041 176.300 0.091 0.000 1.225 21 D CA 1.015 55.097 54.000 0.137 0.000 0.976 21 D CB 1.097 41.914 40.800 0.029 0.000 1.443 21 D HN 0.738 nan 8.370 nan 0.000 0.515 22 G N 0.772 109.624 108.800 0.087 0.000 2.596 22 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.295 22 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.295 22 G C 0.695 175.629 174.900 0.056 0.000 1.240 22 G CA 0.913 46.049 45.100 0.061 0.000 0.985 22 G HN 0.566 nan 8.290 nan 0.000 0.555 23 D N -0.335 120.090 120.400 0.042 0.000 2.144 23 D HA -0.020 4.619 4.640 -0.000 0.000 0.200 23 D C 2.459 178.777 176.300 0.030 0.000 0.978 23 D CA 1.768 55.789 54.000 0.035 0.000 0.833 23 D CB -0.260 40.557 40.800 0.030 0.000 0.961 23 D HN 0.390 nan 8.370 nan 0.000 0.470 24 M N 0.568 120.181 119.600 0.021 0.000 2.108 24 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 24 M C 1.952 178.261 176.300 0.015 0.000 1.066 24 M CA 1.192 56.489 55.300 -0.004 0.000 1.107 24 M CB -0.326 32.258 32.600 -0.026 0.000 1.356 24 M HN 0.100 nan 8.290 nan 0.000 0.406 25 L N -0.109 121.148 121.223 0.057 0.000 2.013 25 L HA -0.312 4.027 4.340 -0.000 0.000 0.212 25 L C 2.103 179.015 176.870 0.070 0.000 1.073 25 L CA 1.904 56.797 54.840 0.088 0.000 0.753 25 L CB -0.483 41.660 42.059 0.141 0.000 0.890 25 L HN 0.347 nan 8.230 nan 0.000 0.432 26 K N -0.770 119.665 120.400 0.058 0.000 2.063 26 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 26 K C 1.904 178.537 176.600 0.055 0.000 1.048 26 K CA 2.100 58.415 56.287 0.046 0.000 0.928 26 K CB -0.385 32.138 32.500 0.037 0.000 0.713 26 K HN 0.430 nan 8.250 nan 0.000 0.442 27 T N 0.912 115.503 114.554 0.063 0.000 2.746 27 T HA -0.107 4.242 4.350 -0.000 0.000 0.267 27 T C 2.036 176.861 174.700 0.208 0.000 1.039 27 T CA 1.654 63.817 62.100 0.105 0.000 1.142 27 T CB -0.153 68.752 68.868 0.062 0.000 0.866 27 T HN 0.229 nan 8.240 nan 0.000 0.444 28 V N -0.690 119.319 119.914 0.159 0.000 2.878 28 V HA 0.106 4.226 4.120 -0.000 0.000 0.250 28 V C 2.351 178.632 176.094 0.311 0.000 1.075 28 V CA 0.446 62.921 62.300 0.293 0.000 1.096 28 V CB -0.971 30.900 31.823 0.081 0.000 0.724 28 V HN 0.250 nan 8.190 nan 0.000 0.467 29 V N 1.197 121.193 119.914 0.137 0.000 2.282 29 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 29 V C 0.483 176.560 176.094 -0.028 0.000 1.057 29 V CA 3.118 65.425 62.300 0.013 0.000 1.032 29 V CB -1.759 30.050 31.823 -0.023 0.000 0.645 29 V HN 0.496 nan 8.190 nan 0.000 0.447 30 P HA -0.170 nan 4.420 nan 0.000 0.217 30 P C 1.231 178.471 177.300 -0.100 0.000 1.148 30 P CA 1.490 64.553 63.100 -0.061 0.000 0.828 30 P CB -0.132 31.467 31.700 -0.168 0.000 0.783 31 Y N -1.394 118.964 120.300 0.096 0.000 2.352 31 Y HA -0.120 4.429 4.550 -0.000 0.000 0.292 31 Y C 2.365 178.314 175.900 0.082 0.000 1.136 31 Y CA 1.376 59.537 58.100 0.103 0.000 1.227 31 Y CB -1.094 37.460 38.460 0.156 0.000 0.991 31 Y HN -0.033 nan 8.280 nan 0.000 0.545 32 T N -1.297 113.338 114.554 0.136 0.000 2.866 32 T HA -0.127 4.223 4.350 -0.000 0.000 0.250 32 T C 2.166 176.805 174.700 -0.101 0.000 1.033 32 T CA 1.371 63.503 62.100 0.054 0.000 1.145 32 T CB -0.474 68.288 68.868 -0.176 0.000 0.866 32 T HN 0.444 nan 8.240 nan 0.000 0.434 33 S N 2.618 118.092 115.700 -0.376 0.000 2.419 33 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 33 S C 1.959 176.433 174.600 -0.210 0.000 1.019 33 S CA 1.521 59.533 58.200 -0.313 0.000 0.982 33 S CB -0.614 62.503 63.200 -0.138 0.000 0.789 33 S HN 0.809 nan 8.310 nan 0.000 0.490 34 E N 0.961 120.972 120.200 -0.314 0.000 2.204 34 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 34 E C 1.805 178.198 176.600 -0.345 0.000 0.989 34 E CA 1.229 57.256 56.400 -0.622 0.000 0.824 34 E CB -0.366 29.118 29.700 -0.360 0.000 0.756 34 E HN 0.673 nan 8.360 nan 0.000 0.477 35 I N -1.120 119.321 120.570 -0.215 0.000 3.443 35 I HA 0.079 4.249 4.170 -0.000 0.000 0.277 35 I C 0.222 176.133 176.117 -0.343 0.000 1.169 35 I CA -0.241 60.870 61.300 -0.315 0.000 1.419 35 I CB 0.430 38.144 38.000 -0.475 0.000 1.331 35 I HN -0.057 nan 8.210 nan 0.000 0.458 36 Y N 0.657 120.941 120.300 -0.026 0.000 2.323 36 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 36 Y C 1.329 177.282 175.900 0.088 0.000 1.092 36 Y CA -0.361 57.743 58.100 0.006 0.000 1.150 36 Y CB 1.282 39.748 38.460 0.010 0.000 1.200 36 Y HN -0.078 nan 8.280 nan 0.000 0.472 37 G N 2.688 111.558 108.800 0.116 0.000 2.396 37 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 37 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 37 G C 0.333 175.196 174.900 -0.061 0.000 1.166 37 G CA 0.193 45.313 45.100 0.033 0.000 0.793 37 G HN 0.513 nan 8.290 nan 0.000 0.533 38 R N -1.353 119.054 120.500 -0.155 0.000 2.808 38 R HA 0.715 5.055 4.340 -0.000 0.000 0.272 38 R C -1.385 174.697 176.300 -0.364 0.000 0.995 38 R CA -0.479 55.376 56.100 -0.409 0.000 0.917 38 R CB 2.254 32.264 30.300 -0.484 0.000 1.217 38 R HN 0.212 nan 8.270 nan 0.000 0.471 39 A N 1.645 124.231 122.820 -0.390 0.000 2.520 39 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 39 A C -1.060 176.333 177.584 -0.318 0.000 1.051 39 A CA -0.730 51.105 52.037 -0.337 0.000 0.690 39 A CB 1.200 20.204 19.000 0.008 0.000 1.281 39 A HN 0.501 nan 8.150 nan 0.000 0.402 40 I N 2.736 123.117 120.570 -0.315 0.000 2.421 40 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 40 I C -0.081 175.981 176.117 -0.091 0.000 1.089 40 I CA 0.230 61.447 61.300 -0.140 0.000 1.354 40 I CB 0.503 38.490 38.000 -0.021 0.000 1.413 40 I HN 0.288 nan 8.210 nan 0.000 0.513 41 V N 7.760 127.647 119.914 -0.044 0.000 2.368 41 V HA 0.237 4.357 4.120 -0.000 0.000 0.266 41 V C 0.756 176.870 176.094 0.034 0.000 1.045 41 V CA -0.656 61.645 62.300 0.002 0.000 0.899 41 V CB 1.095 32.924 31.823 0.010 0.000 1.006 41 V HN 0.570 nan 8.190 nan 0.000 0.470 42 M N 7.825 127.385 119.600 -0.066 0.000 2.240 42 M HA 0.291 4.771 4.480 -0.000 0.000 0.333 42 M C -1.531 174.880 176.300 0.184 0.000 1.110 42 M CA -2.131 53.134 55.300 -0.058 0.000 1.173 42 M CB 0.720 33.093 32.600 -0.378 0.000 1.458 42 M HN 0.333 nan 8.290 nan 0.000 0.458 43 P HA 0.091 nan 4.420 nan 0.000 0.280 43 P C -0.288 177.244 177.300 0.387 0.000 1.431 43 P CA 0.094 63.382 63.100 0.314 0.000 1.058 43 P CB -0.258 31.623 31.700 0.302 0.000 1.521 44 N N 1.395 120.335 118.700 0.401 0.000 3.111 44 N HA 0.036 4.776 4.740 -0.000 0.000 0.302 44 N C 0.075 175.679 175.510 0.158 0.000 1.317 44 N CA -0.024 53.232 53.050 0.343 0.000 1.151 44 N CB -0.886 37.698 38.487 0.162 0.000 1.456 44 N HN 0.179 nan 8.380 nan 0.000 0.547 45 L N -0.272 120.987 121.223 0.060 0.000 2.479 45 L HA 0.439 4.779 4.340 -0.000 0.000 0.248 45 L C 0.672 177.516 176.870 -0.043 0.000 1.205 45 L CA -0.930 53.882 54.840 -0.047 0.000 0.817 45 L CB 0.354 42.293 42.059 -0.199 0.000 1.162 45 L HN 0.248 nan 8.230 nan 0.000 0.486 46 A N 1.668 124.464 122.820 -0.040 0.000 2.399 46 A HA 0.608 4.927 4.320 -0.000 0.000 0.327 46 A C -2.022 175.549 177.584 -0.022 0.000 1.367 46 A CA -1.085 50.945 52.037 -0.011 0.000 0.842 46 A CB -0.426 18.583 19.000 0.015 0.000 1.142 46 A HN 0.541 nan 8.150 nan 0.000 0.495 47 P HA 0.499 nan 4.420 nan 0.000 0.276 47 P C -2.923 174.263 177.300 -0.190 0.000 1.252 47 P CA -1.414 61.614 63.100 -0.120 0.000 0.802 47 P CB 0.360 31.973 31.700 -0.145 0.000 1.035 48 P HA 0.008 nan 4.420 nan 0.000 0.272 48 P C -0.349 176.877 177.300 -0.124 0.000 1.230 48 P CA -0.093 62.858 63.100 -0.248 0.000 0.788 48 P CB 0.378 31.689 31.700 -0.647 0.000 0.949 49 V N 2.399 122.328 119.914 0.025 0.000 2.387 49 V HA 0.124 4.244 4.120 -0.000 0.000 0.260 49 V C 1.486 177.662 176.094 0.137 0.000 1.054 49 V CA 0.841 63.203 62.300 0.104 0.000 0.967 49 V CB -0.297 31.648 31.823 0.203 0.000 1.036 49 V HN 0.838 nan 8.190 nan 0.000 0.481 50 T N -0.446 114.167 114.554 0.099 0.000 3.144 50 T HA 0.218 4.568 4.350 -0.000 0.000 0.290 50 T C 0.372 175.171 174.700 0.166 0.000 0.966 50 T CA 0.332 62.480 62.100 0.080 0.000 0.907 50 T CB 0.314 69.173 68.868 -0.016 0.000 1.152 50 T HN 0.687 nan 8.240 nan 0.000 0.532 51 T N -1.633 113.084 114.554 0.273 0.000 2.896 51 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 51 T C 1.052 175.942 174.700 0.317 0.000 1.108 51 T CA -0.487 61.777 62.100 0.274 0.000 1.004 51 T CB 1.724 70.670 68.868 0.130 0.000 1.159 51 T HN -0.186 nan 8.240 nan 0.000 0.499 52 V N 1.012 121.016 119.914 0.149 0.000 2.343 52 V HA -0.122 3.997 4.120 -0.000 0.000 0.247 52 V C 2.766 178.811 176.094 -0.083 0.000 1.051 52 V CA 2.272 64.475 62.300 -0.161 0.000 1.036 52 V CB -0.878 30.846 31.823 -0.165 0.000 0.654 52 V HN 1.075 nan 8.190 nan 0.000 0.451 53 E N 0.439 120.638 120.200 -0.002 0.000 2.077 53 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 53 E C 2.248 178.868 176.600 0.033 0.000 0.989 53 E CA 1.417 57.820 56.400 0.006 0.000 0.800 53 E CB -0.208 29.503 29.700 0.018 0.000 0.746 53 E HN 0.562 nan 8.360 nan 0.000 0.452 54 A N 1.103 123.962 122.820 0.066 0.000 1.933 54 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 54 A C 2.355 180.026 177.584 0.144 0.000 1.175 54 A CA 1.745 53.837 52.037 0.091 0.000 0.628 54 A CB -0.645 18.407 19.000 0.087 0.000 0.814 54 A HN 0.412 nan 8.150 nan 0.000 0.444 55 A N -0.611 122.299 122.820 0.151 0.000 1.930 55 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 55 A C 2.208 179.841 177.584 0.082 0.000 1.175 55 A CA 1.597 53.741 52.037 0.178 0.000 0.627 55 A CB -0.845 18.236 19.000 0.135 0.000 0.815 55 A HN 0.351 nan 8.150 nan 0.000 0.443 56 V N -0.062 119.852 119.914 0.000 0.000 2.287 56 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 56 V C 3.055 179.167 176.094 0.031 0.000 1.053 56 V CA 2.066 64.357 62.300 -0.014 0.000 1.027 56 V CB -1.193 30.606 31.823 -0.041 0.000 0.646 56 V HN 0.608 nan 8.190 nan 0.000 0.447 57 A N -1.219 121.639 122.820 0.063 0.000 1.930 57 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 57 A C 2.190 179.866 177.584 0.152 0.000 1.175 57 A CA 1.844 53.932 52.037 0.084 0.000 0.627 57 A CB -0.696 18.350 19.000 0.076 0.000 0.815 57 A HN 0.600 nan 8.150 nan 0.000 0.443 58 Y N 0.589 120.909 120.300 0.033 0.000 2.163 58 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 58 Y C 2.435 178.363 175.900 0.048 0.000 1.136 58 Y CA 1.746 59.875 58.100 0.049 0.000 1.147 58 Y CB -0.700 37.802 38.460 0.070 0.000 0.987 58 Y HN 0.360 nan 8.280 nan 0.000 0.509 59 R N -0.114 120.366 120.500 -0.034 0.000 2.103 59 R HA -0.285 4.055 4.340 -0.000 0.000 0.242 59 R C 2.326 178.583 176.300 -0.072 0.000 1.142 59 R CA 2.121 58.148 56.100 -0.122 0.000 0.960 59 R CB -0.323 29.932 30.300 -0.075 0.000 0.858 59 R HN 0.326 nan 8.270 nan 0.000 0.439 60 Q N 0.507 120.298 119.800 -0.015 0.000 2.079 60 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 60 Q C 1.943 177.953 176.000 0.016 0.000 0.974 60 Q CA 1.751 57.554 55.803 0.000 0.000 0.840 60 Q CB -0.034 28.711 28.738 0.012 0.000 0.898 60 Q HN 0.330 nan 8.270 nan 0.000 0.430 61 R N -0.374 120.154 120.500 0.047 0.000 2.091 61 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 61 R C 2.323 178.644 176.300 0.034 0.000 1.136 61 R CA 1.615 57.755 56.100 0.068 0.000 0.959 61 R CB -0.503 29.889 30.300 0.154 0.000 0.856 61 R HN 0.348 nan 8.270 nan 0.000 0.437 62 I N 0.819 121.368 120.570 -0.035 0.000 2.202 62 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 62 I C 2.310 178.448 176.117 0.035 0.000 1.091 62 I CA 1.255 62.535 61.300 -0.034 0.000 1.368 62 I CB -0.283 37.639 38.000 -0.129 0.000 1.058 62 I HN 0.126 nan 8.210 nan 0.000 0.410 63 L N 0.356 121.592 121.223 0.022 0.000 2.042 63 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 63 L C 2.147 179.035 176.870 0.030 0.000 1.076 63 L CA 1.297 56.160 54.840 0.039 0.000 0.749 63 L CB -0.776 41.286 42.059 0.006 0.000 0.893 63 L HN 0.298 nan 8.230 nan 0.000 0.432 64 D N 0.218 120.630 120.400 0.020 0.000 2.182 64 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 64 D C 1.987 178.293 176.300 0.009 0.000 0.986 64 D CA 1.528 55.537 54.000 0.014 0.000 0.847 64 D CB 0.038 40.850 40.800 0.020 0.000 0.942 64 D HN 0.356 nan 8.370 nan 0.000 0.467 65 A N 0.228 123.058 122.820 0.017 0.000 2.251 65 A HA 0.149 4.469 4.320 -0.000 0.000 0.209 65 A C 0.856 178.430 177.584 -0.017 0.000 1.187 65 A CA -0.138 51.903 52.037 0.006 0.000 0.823 65 A CB 0.295 19.308 19.000 0.022 0.000 0.846 65 A HN 0.014 nan 8.150 nan 0.000 0.486 66 V N 2.478 122.390 119.914 -0.003 0.000 2.470 66 V HA 0.153 4.273 4.120 -0.000 0.000 0.276 66 V C -2.140 173.878 176.094 -0.127 0.000 1.040 66 V CA -1.313 60.973 62.300 -0.024 0.000 1.008 66 V CB 0.503 32.380 31.823 0.090 0.000 0.990 66 V HN 0.273 nan 8.190 nan 0.000 0.477 67 P HA 0.103 nan 4.420 nan 0.000 0.266 67 P C -0.105 176.972 177.300 -0.371 0.000 1.193 67 P CA 0.016 62.862 63.100 -0.424 0.000 0.770 67 P CB 0.407 31.651 31.700 -0.760 0.000 0.836 68 A N 2.805 125.501 122.820 -0.208 0.000 2.566 68 A HA 0.367 4.686 4.320 -0.000 0.000 0.245 68 A C 1.591 179.131 177.584 -0.073 0.000 1.056 68 A CA 0.913 52.888 52.037 -0.104 0.000 0.757 68 A CB -1.422 17.540 19.000 -0.063 0.000 0.979 68 A HN 0.905 nan 8.150 nan 0.000 0.508 69 G N 1.764 110.567 108.800 0.004 0.000 2.213 69 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 69 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 69 G C 0.183 175.197 174.900 0.190 0.000 0.991 69 G CA 0.426 45.573 45.100 0.080 0.000 0.629 69 G HN 1.085 nan 8.290 nan 0.000 0.517 70 H N 1.035 120.115 119.070 0.017 0.000 2.722 70 H HA 0.365 4.921 4.556 -0.000 0.000 0.328 70 H C -0.746 174.620 175.328 0.064 0.000 1.067 70 H CA -0.192 55.877 56.048 0.034 0.000 1.447 70 H CB 1.292 31.072 29.762 0.030 0.000 1.469 70 H HN 0.103 nan 8.280 nan 0.000 0.544 71 D N 4.449 124.946 120.400 0.163 0.000 2.499 71 D HA 0.085 4.725 4.640 -0.000 0.000 0.225 71 D C -1.295 175.090 176.300 0.143 0.000 1.124 71 D CA -0.311 53.751 54.000 0.104 0.000 0.938 71 D CB -0.512 40.310 40.800 0.037 0.000 1.014 71 D HN 0.247 nan 8.370 nan 0.000 0.517 72 F N 1.718 121.672 119.950 0.007 0.000 2.556 72 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 72 F C -1.071 174.705 175.800 -0.039 0.000 1.106 72 F CA -0.543 57.449 58.000 -0.013 0.000 0.911 72 F CB 2.133 41.148 39.000 0.026 0.000 1.190 72 F HN -0.095 nan 8.300 nan 0.000 0.448 73 T N 7.338 121.264 114.554 -1.047 0.000 2.864 73 T HA 0.388 4.738 4.350 -0.000 0.000 0.299 73 T C -2.921 171.123 174.700 -1.094 0.000 1.011 73 T CA -1.301 60.321 62.100 -0.797 0.000 0.975 73 T CB 1.554 70.164 68.868 -0.430 0.000 0.962 73 T HN 0.299 nan 8.240 nan 0.000 0.448 74 P HA 0.341 nan 4.420 nan 0.000 0.281 74 P C -0.826 176.296 177.300 -0.298 0.000 1.252 74 P CA -0.498 62.308 63.100 -0.491 0.000 0.778 74 P CB 0.743 32.308 31.700 -0.225 0.000 0.895 75 L N 4.264 125.343 121.223 -0.240 0.000 2.262 75 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 75 L C 0.683 177.538 176.870 -0.025 0.000 1.035 75 L CA -0.644 54.118 54.840 -0.130 0.000 0.820 75 L CB 0.728 42.690 42.059 -0.162 0.000 1.204 75 L HN 0.191 nan 8.230 nan 0.000 0.424 76 M N 2.357 121.987 119.600 0.050 0.000 2.368 76 M HA 0.487 4.967 4.480 -0.000 0.000 0.311 76 M C 0.325 176.791 176.300 0.278 0.000 1.168 76 M CA -0.364 55.029 55.300 0.154 0.000 1.044 76 M CB 1.302 34.005 32.600 0.172 0.000 1.506 76 M HN 0.560 nan 8.290 nan 0.000 0.475 77 T N -2.040 112.697 114.554 0.305 0.000 2.906 77 T HA 0.534 4.884 4.350 -0.000 0.000 0.295 77 T C -0.823 173.945 174.700 0.113 0.000 1.061 77 T CA -0.871 61.352 62.100 0.205 0.000 1.000 77 T CB 1.877 70.792 68.868 0.079 0.000 1.103 77 T HN 0.786 nan 8.240 nan 0.000 0.486 78 C N 2.839 121.946 119.300 -0.321 0.000 2.319 78 C HA 0.583 5.042 4.460 -0.000 0.000 0.335 78 C C -0.143 174.765 174.990 -0.138 0.000 1.274 78 C CA -0.870 57.821 59.018 -0.545 0.000 1.806 78 C CB -0.819 26.086 27.740 -1.392 0.000 2.329 78 C HN 0.951 nan 8.230 nan 0.000 0.524 79 Y N 6.242 126.489 120.300 -0.088 0.000 2.436 79 Y HA 0.425 4.974 4.550 -0.000 0.000 0.336 79 Y C 0.192 176.079 175.900 -0.021 0.000 1.049 79 Y CA -0.296 57.820 58.100 0.026 0.000 1.294 79 Y CB 0.435 38.941 38.460 0.077 0.000 1.179 79 Y HN 0.594 nan 8.280 nan 0.000 0.520 80 L N 6.528 127.882 121.223 0.218 0.000 2.380 80 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 80 L C 0.285 177.318 176.870 0.273 0.000 1.138 80 L CA -0.141 54.790 54.840 0.151 0.000 0.832 80 L CB 0.794 42.882 42.059 0.048 0.000 1.124 80 L HN 0.706 nan 8.230 nan 0.000 0.454 81 T N -2.737 111.908 114.554 0.151 0.000 2.883 81 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 81 T C 0.292 175.036 174.700 0.073 0.000 1.117 81 T CA -0.819 61.352 62.100 0.118 0.000 1.006 81 T CB 1.876 70.773 68.868 0.049 0.000 1.191 81 T HN 0.402 nan 8.240 nan 0.000 0.508 82 D N 1.013 121.453 120.400 0.066 0.000 2.149 82 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 82 D C 2.188 178.509 176.300 0.035 0.000 0.990 82 D CA 2.079 56.108 54.000 0.048 0.000 0.839 82 D CB -0.151 40.675 40.800 0.044 0.000 0.948 82 D HN 0.688 nan 8.370 nan 0.000 0.460 83 S N -0.440 115.279 115.700 0.031 0.000 2.558 83 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 83 S C 0.788 175.403 174.600 0.024 0.000 0.975 83 S CA -0.516 57.698 58.200 0.024 0.000 0.912 83 S CB -0.218 62.995 63.200 0.020 0.000 0.776 83 S HN 0.137 nan 8.310 nan 0.000 0.526 84 L N 3.582 124.821 121.223 0.026 0.000 2.559 84 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 84 L C -0.162 176.725 176.870 0.029 0.000 1.205 84 L CA 0.326 55.183 54.840 0.027 0.000 0.907 84 L CB 0.079 42.152 42.059 0.023 0.000 1.153 84 L HN 0.103 nan 8.230 nan 0.000 0.490 85 D N 7.141 127.563 120.400 0.037 0.000 2.343 85 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 85 D C -1.770 174.556 176.300 0.044 0.000 1.187 85 D CA -1.985 52.039 54.000 0.039 0.000 0.875 85 D CB 1.630 42.456 40.800 0.044 0.000 1.136 85 D HN 0.398 nan 8.370 nan 0.000 0.469 86 P HA -0.134 nan 4.420 nan 0.000 0.217 86 P C 0.833 178.165 177.300 0.052 0.000 1.148 86 P CA 0.841 63.959 63.100 0.031 0.000 0.828 86 P CB 0.321 32.032 31.700 0.019 0.000 0.783 87 N N -0.469 118.264 118.700 0.055 0.000 2.244 87 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 87 N C 1.744 177.310 175.510 0.094 0.000 1.016 87 N CA 1.032 54.122 53.050 0.066 0.000 0.866 87 N CB -0.594 37.924 38.487 0.051 0.000 0.980 87 N HN 0.228 nan 8.380 nan 0.000 0.430 88 E N 0.907 121.169 120.200 0.103 0.000 2.047 88 E HA -0.086 4.263 4.350 -0.000 0.000 0.191 88 E C 1.854 178.604 176.600 0.250 0.000 0.987 88 E CA 0.571 57.062 56.400 0.151 0.000 0.799 88 E CB -0.357 29.427 29.700 0.139 0.000 0.752 88 E HN 0.153 nan 8.360 nan 0.000 0.449 89 L N 1.173 122.519 121.223 0.204 0.000 2.017 89 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 89 L C 2.288 179.333 176.870 0.292 0.000 1.073 89 L CA 2.242 57.220 54.840 0.230 0.000 0.745 89 L CB -0.685 41.399 42.059 0.041 0.000 0.894 89 L HN 0.292 nan 8.230 nan 0.000 0.432 90 E N -0.643 119.670 120.200 0.188 0.000 2.085 90 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 90 E C 2.433 179.174 176.600 0.234 0.000 0.994 90 E CA 1.327 57.848 56.400 0.202 0.000 0.801 90 E CB -0.139 29.637 29.700 0.127 0.000 0.743 90 E HN 0.444 nan 8.360 nan 0.000 0.453 91 R N -0.301 120.304 120.500 0.175 0.000 2.073 91 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 91 R C 2.392 178.755 176.300 0.106 0.000 1.134 91 R CA 1.682 57.853 56.100 0.118 0.000 0.952 91 R CB -0.590 29.760 30.300 0.082 0.000 0.850 91 R HN 0.254 nan 8.270 nan 0.000 0.433 92 G N 0.133 109.031 108.800 0.162 0.000 2.440 92 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.218 92 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.218 92 G C 1.231 176.212 174.900 0.135 0.000 1.154 92 G CA 0.671 45.757 45.100 -0.024 0.000 0.767 92 G HN 0.381 nan 8.290 nan 0.000 0.552 93 F N 2.329 122.401 119.950 0.202 0.000 2.075 93 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 93 F C 2.399 178.237 175.800 0.063 0.000 1.113 93 F CA 1.723 59.813 58.000 0.150 0.000 1.218 93 F CB -0.304 38.781 39.000 0.141 0.000 0.984 93 F HN 0.064 nan 8.300 nan 0.000 0.472 94 N N 0.585 119.318 118.700 0.055 0.000 2.223 94 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 94 N C 1.455 176.896 175.510 -0.116 0.000 1.016 94 N CA 1.466 54.471 53.050 -0.075 0.000 0.863 94 N CB -0.438 38.069 38.487 0.033 0.000 0.983 94 N HN 0.523 nan 8.380 nan 0.000 0.429 95 E N -0.649 119.501 120.200 -0.083 0.000 2.489 95 E HA 0.149 4.499 4.350 -0.000 0.000 0.193 95 E C 0.757 177.283 176.600 -0.124 0.000 1.057 95 E CA 0.202 56.544 56.400 -0.097 0.000 0.866 95 E CB 0.145 29.792 29.700 -0.088 0.000 0.916 95 E HN 0.382 nan 8.360 nan 0.000 0.500 96 G N 0.671 109.380 108.800 -0.152 0.000 2.176 96 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 96 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 96 G C 1.052 175.887 174.900 -0.108 0.000 0.979 96 G CA 0.438 45.454 45.100 -0.141 0.000 0.641 96 G HN 0.239 nan 8.290 nan 0.000 0.530 97 V N -0.198 119.629 119.914 -0.144 0.000 2.273 97 V HA 0.226 4.346 4.120 -0.000 0.000 0.242 97 V C 1.405 177.428 176.094 -0.119 0.000 1.035 97 V CA 1.598 63.766 62.300 -0.221 0.000 1.013 97 V CB -0.341 31.225 31.823 -0.427 0.000 0.652 97 V HN 0.329 nan 8.190 nan 0.000 0.452 98 F N 0.330 120.340 119.950 0.101 0.000 2.391 98 F HA 0.251 4.778 4.527 -0.000 0.000 0.359 98 F C 1.460 177.397 175.800 0.229 0.000 1.122 98 F CA -0.450 57.644 58.000 0.157 0.000 1.120 98 F CB 1.279 40.391 39.000 0.186 0.000 1.142 98 F HN -0.122 nan 8.300 nan 0.000 0.483 99 T N 2.218 116.998 114.554 0.376 0.000 2.942 99 T HA 0.169 4.519 4.350 -0.000 0.000 0.265 99 T C 0.651 175.615 174.700 0.440 0.000 1.062 99 T CA 1.050 63.371 62.100 0.368 0.000 1.139 99 T CB 0.103 69.119 68.868 0.246 0.000 0.883 99 T HN 0.652 nan 8.240 nan 0.000 0.468 100 A N -0.355 122.667 122.820 0.338 0.000 2.581 100 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 100 A C -1.292 176.326 177.584 0.057 0.000 1.119 100 A CA -0.423 51.739 52.037 0.207 0.000 0.670 100 A CB 0.734 19.897 19.000 0.271 0.000 1.280 100 A HN 0.350 nan 8.150 nan 0.000 0.425 104 Y N 4.358 124.572 120.300 -0.143 0.000 2.326 104 Y HA 0.600 5.150 4.550 -0.000 0.000 0.324 104 Y C -1.694 174.183 175.900 -0.038 0.000 1.291 104 Y CA -1.617 56.407 58.100 -0.128 0.000 1.348 104 Y CB 0.449 38.794 38.460 -0.191 0.000 1.294 104 Y HN 0.473 nan 8.280 nan 0.000 0.525 105 P HA 0.002 nan 4.420 nan 0.000 0.264 105 P C -1.013 176.374 177.300 0.146 0.000 1.183 105 P CA 0.089 63.252 63.100 0.106 0.000 0.763 105 P CB 0.374 32.100 31.700 0.045 0.000 0.807 106 A N 3.171 126.090 122.820 0.165 0.000 2.386 106 A HA 0.371 4.691 4.320 -0.000 0.000 0.248 106 A C 0.308 177.981 177.584 0.148 0.000 1.082 106 A CA 0.185 52.315 52.037 0.154 0.000 0.789 106 A CB -0.090 19.000 19.000 0.150 0.000 1.025 106 A HN 0.632 nan 8.150 nan 0.000 0.490 107 N N 0.161 118.934 118.700 0.121 0.000 2.537 107 N HA 0.323 5.063 4.740 -0.000 0.000 0.281 107 N C 0.228 175.778 175.510 0.066 0.000 1.097 107 N CA 0.200 53.309 53.050 0.098 0.000 0.964 107 N CB 1.863 40.400 38.487 0.084 0.000 1.588 107 N HN 0.596 nan 8.380 nan 0.000 0.511 108 A N 1.876 124.721 122.820 0.042 0.000 2.070 108 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 108 A C 1.621 179.215 177.584 0.016 0.000 1.159 108 A CA 2.209 54.259 52.037 0.021 0.000 0.656 108 A CB -0.545 18.452 19.000 -0.006 0.000 0.800 108 A HN 0.762 nan 8.150 nan 0.000 0.453 109 T N -3.065 111.498 114.554 0.015 0.000 3.107 109 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 109 T C 0.839 175.544 174.700 0.008 0.000 1.096 109 T CA 0.557 62.661 62.100 0.006 0.000 1.012 109 T CB -0.417 68.450 68.868 -0.001 0.000 0.977 109 T HN 0.247 nan 8.240 nan 0.000 0.527 110 S N 2.467 118.182 115.700 0.026 0.000 2.549 110 S HA 0.124 4.594 4.470 -0.000 0.000 0.283 110 S C 0.337 174.952 174.600 0.025 0.000 1.320 110 S CA -0.701 57.518 58.200 0.031 0.000 1.058 110 S CB -0.185 63.056 63.200 0.068 0.000 0.882 110 S HN 0.542 nan 8.310 nan 0.000 0.498 111 N N 2.625 121.329 118.700 0.007 0.000 2.458 111 N HA -0.050 4.690 4.740 -0.000 0.000 0.258 111 N C 1.437 176.986 175.510 0.065 0.000 1.219 111 N CA 0.633 53.696 53.050 0.021 0.000 0.902 111 N CB 1.016 39.495 38.487 -0.013 0.000 1.076 111 N HN 0.783 nan 8.380 nan 0.000 0.455 112 S N 1.455 117.186 115.700 0.052 0.000 2.465 112 S HA -0.175 4.295 4.470 -0.000 0.000 0.241 112 S C 1.696 176.324 174.600 0.047 0.000 1.000 112 S CA 1.403 59.633 58.200 0.049 0.000 0.964 112 S CB -0.317 62.904 63.200 0.036 0.000 0.763 112 S HN 0.633 nan 8.310 nan 0.000 0.512 113 S N -0.206 115.537 115.700 0.072 0.000 2.528 113 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 113 S C 1.136 175.660 174.600 -0.127 0.000 0.985 113 S CA 0.318 58.530 58.200 0.019 0.000 0.914 113 S CB -0.463 62.791 63.200 0.090 0.000 0.776 113 S HN 0.712 nan 8.310 nan 0.000 0.526 114 H N 0.168 119.163 119.070 -0.126 0.000 3.170 114 H HA 0.563 5.119 4.556 -0.000 0.000 0.264 114 H C 0.845 176.043 175.328 -0.216 0.000 1.113 114 H CA 0.281 56.185 56.048 -0.239 0.000 1.194 114 H CB 1.370 31.030 29.762 -0.169 0.000 1.553 114 H HN 0.552 nan 8.280 nan 0.000 0.538 115 G N -0.708 108.132 108.800 0.066 0.000 2.340 115 G HA2 0.356 4.316 3.960 -0.000 0.000 0.299 115 G HA3 0.356 4.316 3.960 -0.000 0.000 0.299 115 G C -1.818 173.181 174.900 0.165 0.000 1.291 115 G CA -0.580 44.644 45.100 0.206 0.000 0.841 115 G HN -0.024 nan 8.290 nan 0.000 0.500 116 V N 1.038 121.060 119.914 0.180 0.000 2.459 116 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 116 V C 1.515 177.674 176.094 0.109 0.000 1.029 116 V CA 0.383 62.761 62.300 0.131 0.000 0.874 116 V CB 1.267 33.171 31.823 0.135 0.000 0.985 116 V HN 1.200 nan 8.190 nan 0.000 0.438 117 T N 0.351 114.954 114.554 0.081 0.000 2.894 117 T HA 0.079 4.429 4.350 -0.000 0.000 0.258 117 T C 0.687 175.430 174.700 0.072 0.000 1.043 117 T CA 0.763 62.904 62.100 0.068 0.000 1.141 117 T CB 0.109 69.005 68.868 0.047 0.000 0.873 117 T HN 0.856 nan 8.240 nan 0.000 0.449 118 S N -0.880 114.860 115.700 0.066 0.000 2.547 118 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 118 S C 0.508 175.140 174.600 0.053 0.000 1.150 118 S CA -0.554 57.685 58.200 0.065 0.000 0.850 118 S CB 1.686 64.916 63.200 0.049 0.000 1.118 118 S HN -0.085 nan 8.310 nan 0.000 0.461 119 V N 1.168 121.109 119.914 0.045 0.000 2.515 119 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 119 V C 2.304 178.405 176.094 0.012 0.000 1.058 119 V CA 2.405 64.722 62.300 0.028 0.000 1.064 119 V CB -1.026 30.799 31.823 0.005 0.000 0.675 119 V HN 1.058 nan 8.190 nan 0.000 0.461 120 D N 0.456 120.860 120.400 0.007 0.000 2.182 120 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 120 D C 2.016 178.321 176.300 0.008 0.000 0.986 120 D CA 1.326 55.327 54.000 0.002 0.000 0.847 120 D CB -0.067 40.734 40.800 0.001 0.000 0.942 120 D HN 0.422 nan 8.370 nan 0.000 0.467 121 A N 0.035 122.865 122.820 0.017 0.000 2.167 121 A HA 0.064 4.383 4.320 -0.000 0.000 0.214 121 A C 1.756 179.352 177.584 0.020 0.000 1.151 121 A CA 0.614 52.663 52.037 0.019 0.000 0.735 121 A CB -0.627 18.389 19.000 0.026 0.000 0.802 121 A HN 0.511 nan 8.150 nan 0.000 0.467 122 I N -5.370 115.212 120.570 0.020 0.000 3.736 122 I HA 0.264 4.433 4.170 -0.000 0.000 0.338 122 I C 1.078 177.198 176.117 0.006 0.000 1.558 122 I CA -0.284 61.026 61.300 0.017 0.000 1.147 122 I CB 0.336 38.352 38.000 0.027 0.000 1.275 122 I HN -0.109 nan 8.210 nan 0.000 0.454 123 M N 1.251 120.852 119.600 0.002 0.000 2.175 123 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 123 M C -0.373 175.923 176.300 -0.007 0.000 1.063 123 M CA 1.445 56.741 55.300 -0.006 0.000 1.119 123 M CB -2.112 30.484 32.600 -0.007 0.000 1.377 123 M HN 0.212 nan 8.290 nan 0.000 0.415 124 P HA -0.133 nan 4.420 nan 0.000 0.215 124 P C 2.004 179.300 177.300 -0.007 0.000 1.157 124 P CA 1.131 64.229 63.100 -0.003 0.000 0.874 124 P CB -0.123 31.579 31.700 0.003 0.000 0.790 125 V N -0.820 119.090 119.914 -0.007 0.000 2.427 125 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 125 V C 2.182 178.256 176.094 -0.032 0.000 1.051 125 V CA 1.548 63.839 62.300 -0.015 0.000 1.048 125 V CB -1.023 30.793 31.823 -0.012 0.000 0.666 125 V HN -0.025 nan 8.190 nan 0.000 0.456 126 L N -0.368 120.838 121.223 -0.029 0.000 2.056 126 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 126 L C 2.549 179.393 176.870 -0.044 0.000 1.078 126 L CA 1.908 56.724 54.840 -0.040 0.000 0.749 126 L CB -0.686 41.355 42.059 -0.030 0.000 0.901 126 L HN 0.362 nan 8.230 nan 0.000 0.433 127 E N -0.108 120.073 120.200 -0.033 0.000 2.085 127 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 127 E C 2.251 178.828 176.600 -0.038 0.000 0.994 127 E CA 1.139 57.520 56.400 -0.031 0.000 0.801 127 E CB -0.060 29.628 29.700 -0.020 0.000 0.743 127 E HN 0.204 nan 8.360 nan 0.000 0.453 128 R N 0.790 121.269 120.500 -0.036 0.000 2.073 128 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 128 R C 2.157 178.410 176.300 -0.080 0.000 1.134 128 R CA 1.566 57.642 56.100 -0.040 0.000 0.952 128 R CB -0.231 30.055 30.300 -0.023 0.000 0.850 128 R HN 0.165 nan 8.270 nan 0.000 0.433 129 M N -0.176 119.360 119.600 -0.108 0.000 2.080 129 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 129 M C 2.243 178.445 176.300 -0.164 0.000 1.068 129 M CA 2.082 57.274 55.300 -0.181 0.000 1.109 129 M CB -0.502 31.998 32.600 -0.165 0.000 1.342 129 M HN 0.284 nan 8.290 nan 0.000 0.405 130 E N 1.076 121.213 120.200 -0.105 0.000 2.049 130 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 130 E C 2.016 178.572 176.600 -0.074 0.000 1.007 130 E CA 1.713 58.063 56.400 -0.083 0.000 0.809 130 E CB -0.050 29.616 29.700 -0.056 0.000 0.749 130 E HN 0.393 nan 8.360 nan 0.000 0.450 131 K N 0.609 120.973 120.400 -0.059 0.000 2.063 131 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 131 K C 2.252 178.834 176.600 -0.030 0.000 1.048 131 K CA 1.877 58.143 56.287 -0.036 0.000 0.928 131 K CB -0.281 32.206 32.500 -0.021 0.000 0.713 131 K HN 0.419 nan 8.250 nan 0.000 0.442 132 I N -3.972 116.564 120.570 -0.055 0.000 3.883 132 I HA 0.291 4.461 4.170 -0.000 0.000 0.326 132 I C 0.694 176.798 176.117 -0.020 0.000 1.283 132 I CA 0.535 61.832 61.300 -0.006 0.000 1.161 132 I CB 0.352 38.368 38.000 0.027 0.000 1.012 132 I HN 0.273 nan 8.210 nan 0.000 0.421 133 G N 2.629 111.356 108.800 -0.122 0.000 2.149 133 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 133 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 133 G C 0.035 174.782 174.900 -0.256 0.000 1.018 133 G CA 0.373 45.403 45.100 -0.116 0.000 0.728 133 G HN 0.556 nan 8.290 nan 0.000 0.508 134 M N 1.519 120.771 119.600 -0.580 0.000 2.146 134 M HA 0.478 4.958 4.480 -0.000 0.000 0.357 134 M C -2.001 174.111 176.300 -0.313 0.000 1.261 134 M CA -2.113 52.726 55.300 -0.769 0.000 1.106 134 M CB 1.124 33.079 32.600 -1.076 0.000 1.612 134 M HN 0.005 nan 8.290 nan 0.000 0.470 135 P HA 0.161 nan 4.420 nan 0.000 0.276 135 P C -1.300 175.959 177.300 -0.068 0.000 1.230 135 P CA -0.425 62.603 63.100 -0.121 0.000 0.776 135 P CB 0.657 32.250 31.700 -0.178 0.000 0.888 136 L N 4.500 125.693 121.223 -0.050 0.000 2.275 136 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 136 L C -0.863 175.991 176.870 -0.027 0.000 1.046 136 L CA -0.288 54.523 54.840 -0.048 0.000 0.805 136 L CB 0.295 42.322 42.059 -0.052 0.000 1.193 136 L HN 0.198 nan 8.230 nan 0.000 0.426 137 L N 6.265 127.457 121.223 -0.052 0.000 2.296 137 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 137 L C -0.791 175.992 176.870 -0.145 0.000 1.023 137 L CA -0.877 53.923 54.840 -0.066 0.000 0.812 137 L CB 1.631 43.654 42.059 -0.060 0.000 1.223 137 L HN 0.308 nan 8.230 nan 0.000 0.421 138 V N 1.987 121.820 119.914 -0.136 0.000 2.409 138 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 138 V C -0.231 175.743 176.094 -0.201 0.000 1.020 138 V CA -0.590 61.601 62.300 -0.181 0.000 0.848 138 V CB 1.464 33.185 31.823 -0.171 0.000 0.990 138 V HN 0.683 nan 8.190 nan 0.000 0.430 139 H N 3.865 122.746 119.070 -0.314 0.000 3.109 139 H HA 0.431 4.987 4.556 -0.000 0.000 0.266 139 H C 0.836 175.925 175.328 -0.397 0.000 1.334 139 H CA -0.173 55.776 56.048 -0.165 0.000 1.456 139 H CB 0.511 30.263 29.762 -0.017 0.000 1.587 139 H HN 0.788 nan 8.280 nan 0.000 0.500 140 G N 5.206 113.726 108.800 -0.466 0.000 2.915 140 G HA2 0.151 4.111 3.960 -0.000 0.000 0.298 140 G HA3 0.151 4.111 3.960 -0.000 0.000 0.298 140 G C -0.613 173.851 174.900 -0.726 0.000 0.837 140 G CA -0.472 43.747 45.100 -1.469 0.000 1.752 140 G HN 0.696 nan 8.290 nan 0.000 0.526 141 E N 0.258 120.216 120.200 -0.403 0.000 2.317 141 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 141 E C -0.578 176.114 176.600 0.153 0.000 0.885 141 E CA -1.011 55.399 56.400 0.017 0.000 0.760 141 E CB 2.953 32.728 29.700 0.125 0.000 1.227 141 E HN 0.255 nan 8.360 nan 0.000 0.434 142 V N -0.526 119.482 119.914 0.158 0.000 2.439 142 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 142 V C 0.510 176.585 176.094 -0.032 0.000 1.039 142 V CA -0.391 61.920 62.300 0.018 0.000 0.913 142 V CB 1.008 32.723 31.823 -0.180 0.000 0.983 142 V HN 0.873 nan 8.190 nan 0.000 0.460 143 T N 0.467 115.029 114.554 0.013 0.000 3.258 143 T HA 0.360 4.710 4.350 -0.000 0.000 0.263 143 T C 0.326 175.128 174.700 0.171 0.000 0.983 143 T CA -0.137 62.009 62.100 0.077 0.000 0.907 143 T CB -1.234 67.681 68.868 0.078 0.000 1.096 143 T HN 0.860 nan 8.240 nan 0.000 0.556 144 H N 0.507 119.605 119.070 0.047 0.000 2.848 144 H HA 0.410 4.966 4.556 -0.000 0.000 0.341 144 H C 1.597 176.943 175.328 0.030 0.000 1.060 144 H CA -0.464 55.605 56.048 0.035 0.000 1.444 144 H CB 1.095 30.877 29.762 0.034 0.000 1.446 144 H HN 0.367 nan 8.280 nan 0.000 0.583 145 A N 2.842 125.749 122.820 0.146 0.000 2.019 145 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 145 A C 1.711 179.342 177.584 0.078 0.000 1.164 145 A CA 1.680 53.766 52.037 0.083 0.000 0.644 145 A CB -0.215 18.814 19.000 0.048 0.000 0.805 145 A HN 0.880 nan 8.150 nan 0.000 0.449 146 D N -0.755 119.702 120.400 0.095 0.000 2.328 146 D HA 0.123 4.762 4.640 -0.000 0.000 0.221 146 D C 0.205 176.554 176.300 0.081 0.000 1.072 146 D CA -0.145 53.901 54.000 0.077 0.000 0.850 146 D CB -0.372 40.468 40.800 0.067 0.000 0.922 146 D HN 0.429 nan 8.370 nan 0.000 0.516 147 I N 1.351 121.974 120.570 0.089 0.000 2.336 147 I HA 0.078 4.248 4.170 -0.000 0.000 0.292 147 I C 0.598 176.751 176.117 0.061 0.000 0.991 147 I CA -0.851 60.489 61.300 0.067 0.000 1.227 147 I CB 1.377 39.403 38.000 0.042 0.000 1.366 147 I HN -0.111 nan 8.210 nan 0.000 0.466 148 D N 5.954 126.397 120.400 0.073 0.000 2.493 148 D HA -0.050 4.589 4.640 -0.000 0.000 0.240 148 D C 1.173 177.518 176.300 0.074 0.000 1.142 148 D CA 0.276 54.334 54.000 0.097 0.000 0.872 148 D CB 1.170 42.054 40.800 0.139 0.000 1.173 148 D HN 0.620 nan 8.370 nan 0.000 0.467 149 I N 3.529 124.111 120.570 0.020 0.000 2.335 149 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 149 I C 1.331 177.321 176.117 -0.212 0.000 1.129 149 I CA 1.144 62.365 61.300 -0.131 0.000 1.402 149 I CB -0.016 37.833 38.000 -0.251 0.000 1.069 149 I HN 0.373 nan 8.210 nan 0.000 0.424 150 F N 0.745 120.707 119.950 0.021 0.000 2.604 150 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 150 F C 1.757 177.542 175.800 -0.025 0.000 1.131 150 F CA 0.662 58.660 58.000 -0.004 0.000 1.457 150 F CB -0.341 38.665 39.000 0.009 0.000 1.095 150 F HN 0.129 nan 8.300 nan 0.000 0.574 151 D N -0.552 119.926 120.400 0.131 0.000 2.350 151 D HA 0.041 4.680 4.640 -0.000 0.000 0.213 151 D C 2.051 178.376 176.300 0.041 0.000 1.031 151 D CA 0.281 54.328 54.000 0.078 0.000 0.861 151 D CB -0.112 40.736 40.800 0.079 0.000 0.926 151 D HN 0.244 nan 8.370 nan 0.000 0.520 152 R N 0.546 121.059 120.500 0.022 0.000 2.115 152 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 152 R C 2.001 178.340 176.300 0.065 0.000 1.111 152 R CA 0.806 56.922 56.100 0.028 0.000 0.976 152 R CB 0.078 30.384 30.300 0.010 0.000 0.870 152 R HN 0.259 nan 8.270 nan 0.000 0.445 153 E N 0.886 121.111 120.200 0.042 0.000 2.046 153 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 153 E C 1.973 178.660 176.600 0.144 0.000 0.982 153 E CA 1.047 57.501 56.400 0.090 0.000 0.800 153 E CB -0.032 29.661 29.700 -0.011 0.000 0.756 153 E HN 0.305 nan 8.360 nan 0.000 0.449 154 A N 1.555 124.415 122.820 0.066 0.000 1.908 154 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 154 A C 2.185 179.799 177.584 0.051 0.000 1.181 154 A CA 1.389 53.461 52.037 0.058 0.000 0.627 154 A CB -0.519 18.503 19.000 0.036 0.000 0.818 154 A HN 0.147 nan 8.150 nan 0.000 0.445 155 R N -1.575 118.954 120.500 0.049 0.000 2.105 155 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 155 R C 1.902 178.205 176.300 0.004 0.000 1.135 155 R CA 1.414 57.523 56.100 0.015 0.000 0.967 155 R CB -1.201 29.099 30.300 -0.000 0.000 0.861 155 R HN 0.644 nan 8.270 nan 0.000 0.442 156 F N 1.608 121.515 119.950 -0.071 0.000 2.126 156 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 156 F C 2.208 177.912 175.800 -0.161 0.000 1.096 156 F CA 1.346 59.286 58.000 -0.099 0.000 1.255 156 F CB -0.271 38.692 39.000 -0.061 0.000 0.997 156 F HN -0.129 nan 8.300 nan 0.000 0.479 157 I N 0.194 120.751 120.570 -0.022 0.000 2.151 157 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 157 I C 2.531 178.449 176.117 -0.331 0.000 1.080 157 I CA 2.126 63.263 61.300 -0.273 0.000 1.339 157 I CB -0.685 37.166 38.000 -0.248 0.000 1.039 157 I HN 0.282 nan 8.210 nan 0.000 0.409 158 E N 0.613 120.693 120.200 -0.200 0.000 2.047 158 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 158 E C 2.208 178.703 176.600 -0.175 0.000 0.987 158 E CA 1.586 57.898 56.400 -0.147 0.000 0.799 158 E CB 0.132 29.784 29.700 -0.079 0.000 0.752 158 E HN 0.356 nan 8.360 nan 0.000 0.449 159 S N -0.776 114.793 115.700 -0.219 0.000 2.425 159 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 159 S C 1.592 176.005 174.600 -0.311 0.000 1.024 159 S CA 0.755 58.827 58.200 -0.214 0.000 0.951 159 S CB 0.715 63.805 63.200 -0.184 0.000 0.796 159 S HN 0.148 nan 8.310 nan 0.000 0.498 160 V N -0.209 119.374 119.914 -0.552 0.000 3.161 160 V HA 0.207 4.327 4.120 -0.000 0.000 0.221 160 V C 1.779 177.503 176.094 -0.616 0.000 1.296 160 V CA 0.477 62.365 62.300 -0.685 0.000 1.306 160 V CB -0.483 30.599 31.823 -1.235 0.000 1.171 160 V HN 0.290 nan 8.190 nan 0.000 0.513 161 M N 1.266 120.387 119.600 -0.798 0.000 2.065 161 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 161 M C 1.961 178.145 176.300 -0.193 0.000 1.069 161 M CA 2.432 57.477 55.300 -0.425 0.000 1.110 161 M CB -0.456 31.885 32.600 -0.430 0.000 1.328 161 M HN 0.376 nan 8.290 nan 0.000 0.405 162 E N -0.495 119.593 120.200 -0.187 0.000 2.047 162 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 162 E C -0.757 175.824 176.600 -0.032 0.000 0.987 162 E CA 1.701 58.096 56.400 -0.008 0.000 0.799 162 E CB -1.493 28.217 29.700 0.017 0.000 0.752 162 E HN 0.337 nan 8.360 nan 0.000 0.449 163 P HA -0.128 nan 4.420 nan 0.000 0.215 163 P C 1.498 178.760 177.300 -0.064 0.000 1.153 163 P CA 0.899 63.956 63.100 -0.071 0.000 0.853 163 P CB -0.099 31.543 31.700 -0.097 0.000 0.788 164 L N 0.060 121.228 121.223 -0.092 0.000 2.017 164 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 164 L C 2.260 179.110 176.870 -0.033 0.000 1.073 164 L CA 1.920 56.719 54.840 -0.068 0.000 0.745 164 L CB -0.980 41.027 42.059 -0.087 0.000 0.894 164 L HN -0.189 nan 8.230 nan 0.000 0.432 165 R N -1.060 119.432 120.500 -0.014 0.000 2.148 165 R HA -0.119 4.220 4.340 -0.000 0.000 0.227 165 R C 2.203 178.507 176.300 0.007 0.000 1.103 165 R CA 1.385 57.492 56.100 0.012 0.000 0.983 165 R CB -0.296 30.037 30.300 0.056 0.000 0.874 165 R HN 0.582 nan 8.270 nan 0.000 0.451 166 Q N -0.062 119.741 119.800 0.004 0.000 2.172 166 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 166 Q C 2.104 178.099 176.000 -0.009 0.000 0.964 166 Q CA 1.057 56.860 55.803 -0.000 0.000 0.855 166 Q CB 0.002 28.739 28.738 -0.001 0.000 0.918 166 Q HN 0.228 nan 8.270 nan 0.000 0.444 167 R N 0.310 120.800 120.500 -0.016 0.000 2.062 167 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 167 R C 0.197 176.487 176.300 -0.017 0.000 1.128 167 R CA 0.785 56.874 56.100 -0.018 0.000 0.960 167 R CB 0.252 30.538 30.300 -0.024 0.000 0.855 167 R HN 0.107 nan 8.270 nan 0.000 0.432 168 L N 1.738 122.951 121.223 -0.018 0.000 2.387 168 L HA 0.250 4.590 4.340 -0.000 0.000 0.259 168 L C 0.804 177.664 176.870 -0.016 0.000 1.050 168 L CA -0.450 54.378 54.840 -0.020 0.000 0.922 168 L CB 1.691 43.735 42.059 -0.025 0.000 1.280 168 L HN 0.279 nan 8.230 nan 0.000 0.449 169 T N -2.663 111.883 114.554 -0.014 0.000 3.072 169 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 169 T C 1.411 176.102 174.700 -0.016 0.000 1.127 169 T CA 0.886 62.980 62.100 -0.011 0.000 1.107 169 T CB 0.288 69.150 68.868 -0.010 0.000 0.910 169 T HN 0.512 nan 8.240 nan 0.000 0.513 170 A N 0.240 123.046 122.820 -0.024 0.000 2.348 170 A HA 0.563 4.883 4.320 -0.000 0.000 0.224 170 A C 0.720 178.278 177.584 -0.044 0.000 1.227 170 A CA -0.512 51.505 52.037 -0.033 0.000 0.885 170 A CB -0.224 18.754 19.000 -0.036 0.000 0.933 170 A HN 0.482 nan 8.150 nan 0.000 0.506 171 L N 1.202 122.404 121.223 -0.036 0.000 2.462 171 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 171 L C -0.022 176.834 176.870 -0.024 0.000 1.166 171 L CA 0.414 55.229 54.840 -0.042 0.000 0.880 171 L CB 0.296 42.335 42.059 -0.034 0.000 1.142 171 L HN 0.144 nan 8.230 nan 0.000 0.473 172 K N 4.460 124.833 120.400 -0.046 0.000 2.227 172 K HA 0.556 4.876 4.320 -0.000 0.000 0.280 172 K C -1.218 175.431 176.600 0.082 0.000 1.041 172 K CA -0.579 55.708 56.287 -0.000 0.000 0.905 172 K CB 1.501 33.893 32.500 -0.180 0.000 1.068 172 K HN 0.419 nan 8.250 nan 0.000 0.470 173 V N 3.266 123.302 119.914 0.204 0.000 2.638 173 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 173 V C -0.645 175.504 176.094 0.093 0.000 1.052 173 V CA -1.020 61.350 62.300 0.116 0.000 0.885 173 V CB 2.116 33.975 31.823 0.060 0.000 0.999 173 V HN 0.431 nan 8.190 nan 0.000 0.424 174 V N 4.631 124.557 119.914 0.021 0.000 2.347 174 V HA 0.381 4.501 4.120 -0.000 0.000 0.280 174 V C -0.261 175.838 176.094 0.008 0.000 1.021 174 V CA -0.390 61.862 62.300 -0.079 0.000 0.847 174 V CB 1.457 33.259 31.823 -0.034 0.000 0.990 174 V HN 0.786 nan 8.190 nan 0.000 0.444 175 F N 4.793 124.658 119.950 -0.140 0.000 2.468 175 F HA 0.251 4.777 4.527 -0.000 0.000 0.356 175 F C 1.041 176.718 175.800 -0.205 0.000 1.167 175 F CA -0.603 57.321 58.000 -0.126 0.000 1.135 175 F CB 0.370 39.341 39.000 -0.049 0.000 1.197 175 F HN 0.548 nan 8.300 nan 0.000 0.569 176 E N 4.012 124.236 120.200 0.041 0.000 2.392 176 E HA -0.037 4.313 4.350 -0.000 0.000 0.259 176 E C 0.129 176.479 176.600 -0.417 0.000 1.108 176 E CA -0.179 56.069 56.400 -0.254 0.000 0.916 176 E CB 0.228 29.679 29.700 -0.414 0.000 0.989 176 E HN 0.691 nan 8.360 nan 0.000 0.432 177 H N -1.215 117.785 119.070 -0.117 0.000 2.133 177 H HA -0.216 4.340 4.556 -0.000 0.000 0.319 177 H C 0.068 175.168 175.328 -0.379 0.000 0.911 177 H CA 0.402 56.312 56.048 -0.231 0.000 1.058 177 H CB -2.528 27.074 29.762 -0.265 0.000 1.594 177 H HN 0.423 nan 8.280 nan 0.000 0.331 178 I N -1.651 118.761 120.570 -0.263 0.000 2.696 178 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 178 I C 1.088 176.959 176.117 -0.409 0.000 1.129 178 I CA 0.211 61.231 61.300 -0.467 0.000 1.410 178 I CB 1.455 39.086 38.000 -0.615 0.000 1.399 178 I HN 0.545 nan 8.210 nan 0.000 0.579 179 T N -0.413 113.890 114.554 -0.419 0.000 3.130 179 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 179 T C 0.466 175.053 174.700 -0.189 0.000 0.936 179 T CA 0.349 62.228 62.100 -0.368 0.000 0.897 179 T CB -0.350 68.218 68.868 -0.501 0.000 1.178 179 T HN 0.912 nan 8.240 nan 0.000 0.543 180 T N -1.047 113.392 114.554 -0.192 0.000 2.916 180 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 180 T C 0.743 175.491 174.700 0.079 0.000 1.055 180 T CA -0.842 61.196 62.100 -0.103 0.000 1.009 180 T CB 2.857 71.585 68.868 -0.233 0.000 1.118 180 T HN 0.036 nan 8.240 nan 0.000 0.497 181 K N 0.652 121.277 120.400 0.374 0.000 2.097 181 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 181 K C 1.119 177.773 176.600 0.089 0.000 1.050 181 K CA 1.945 58.323 56.287 0.153 0.000 0.938 181 K CB -0.468 32.085 32.500 0.088 0.000 0.718 181 K HN 0.705 nan 8.250 nan 0.000 0.442 182 D N 0.585 121.057 120.400 0.120 0.000 2.126 182 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 182 D C 1.825 178.171 176.300 0.078 0.000 1.001 182 D CA 2.038 56.089 54.000 0.085 0.000 0.841 182 D CB -0.140 40.702 40.800 0.071 0.000 0.949 182 D HN 0.397 nan 8.370 nan 0.000 0.446 183 A N 0.595 123.408 122.820 -0.012 0.000 1.897 183 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 183 A C 2.250 179.793 177.584 -0.069 0.000 1.181 183 A CA 1.716 53.697 52.037 -0.095 0.000 0.620 183 A CB -0.924 17.733 19.000 -0.572 0.000 0.821 183 A HN 0.232 nan 8.150 nan 0.000 0.443 184 A N 0.407 123.165 122.820 -0.104 0.000 1.892 184 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 184 A C 1.797 179.312 177.584 -0.115 0.000 1.188 184 A CA 2.072 54.038 52.037 -0.119 0.000 0.631 184 A CB -0.680 18.261 19.000 -0.100 0.000 0.822 184 A HN 0.465 nan 8.150 nan 0.000 0.447 185 D N -1.861 118.513 120.400 -0.044 0.000 2.097 185 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 185 D C 1.732 178.027 176.300 -0.008 0.000 0.984 185 D CA 1.547 55.522 54.000 -0.043 0.000 0.826 185 D CB -0.570 40.236 40.800 0.009 0.000 0.973 185 D HN 0.567 nan 8.370 nan 0.000 0.460 186 Y N 1.703 121.986 120.300 -0.029 0.000 2.081 186 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 186 Y C 2.277 178.183 175.900 0.010 0.000 1.163 186 Y CA 1.369 59.484 58.100 0.024 0.000 1.135 186 Y CB -0.408 38.122 38.460 0.118 0.000 0.970 186 Y HN -0.196 nan 8.280 nan 0.000 0.498 187 V N 0.652 120.588 119.914 0.036 0.000 2.358 187 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 187 V C 2.510 178.460 176.094 -0.241 0.000 1.047 187 V CA 2.085 64.358 62.300 -0.045 0.000 1.035 187 V CB -0.718 31.123 31.823 0.031 0.000 0.658 187 V HN 0.338 nan 8.190 nan 0.000 0.452 188 R N 0.165 120.380 120.500 -0.475 0.000 2.117 188 R HA -0.216 4.124 4.340 -0.000 0.000 0.243 188 R C 1.448 177.560 176.300 -0.312 0.000 1.143 188 R CA 2.061 57.719 56.100 -0.737 0.000 0.968 188 R CB -0.194 29.767 30.300 -0.565 0.000 0.863 188 R HN 0.486 nan 8.270 nan 0.000 0.444 189 D N -0.680 119.592 120.400 -0.213 0.000 2.339 189 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 189 D C 0.507 176.719 176.300 -0.147 0.000 1.050 189 D CA 0.370 54.285 54.000 -0.141 0.000 0.856 189 D CB 0.459 41.185 40.800 -0.122 0.000 0.922 189 D HN 0.329 nan 8.370 nan 0.000 0.518 190 G N 0.580 109.280 108.800 -0.166 0.000 2.563 190 G HA2 0.270 4.230 3.960 -0.000 0.000 0.283 190 G HA3 0.270 4.230 3.960 -0.000 0.000 0.283 190 G C 0.483 175.375 174.900 -0.013 0.000 1.309 190 G CA -0.443 44.567 45.100 -0.149 0.000 1.022 190 G HN 0.188 nan 8.290 nan 0.000 0.501 191 N N -2.022 116.677 118.700 -0.001 0.000 2.643 191 N HA 0.224 4.964 4.740 -0.000 0.000 0.305 191 N C 0.600 176.158 175.510 0.080 0.000 1.283 191 N CA -0.568 52.502 53.050 0.034 0.000 0.946 191 N CB 0.466 38.961 38.487 0.013 0.000 1.149 191 N HN 0.363 nan 8.380 nan 0.000 0.600 192 E N -0.831 119.410 120.200 0.069 0.000 2.478 192 E HA 0.007 4.356 4.350 -0.000 0.000 0.198 192 E C 0.729 177.425 176.600 0.160 0.000 1.046 192 E CA 0.796 57.251 56.400 0.093 0.000 0.870 192 E CB -0.295 29.423 29.700 0.030 0.000 0.818 192 E HN 0.497 nan 8.360 nan 0.000 0.527 193 R N 0.105 120.687 120.500 0.137 0.000 2.359 193 R HA 0.244 4.583 4.340 -0.000 0.000 0.231 193 R C -0.283 176.216 176.300 0.332 0.000 0.913 193 R CA -0.187 56.015 56.100 0.170 0.000 1.075 193 R CB 0.223 30.554 30.300 0.050 0.000 1.087 193 R HN 0.059 nan 8.270 nan 0.000 0.515 194 L N 0.308 121.695 121.223 0.274 0.000 2.356 194 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 194 L C -1.041 175.814 176.870 -0.025 0.000 0.996 194 L CA -0.649 54.275 54.840 0.140 0.000 0.822 194 L CB 1.664 43.773 42.059 0.082 0.000 1.256 194 L HN -0.000 nan 8.230 nan 0.000 0.413 195 A N 3.636 126.255 122.820 -0.335 0.000 2.483 195 A HA 1.062 5.382 4.320 -0.000 0.000 0.286 195 A C -1.360 176.000 177.584 -0.374 0.000 1.207 195 A CA -0.124 51.585 52.037 -0.546 0.000 0.764 195 A CB 1.606 19.790 19.000 -1.359 0.000 1.341 195 A HN 1.322 nan 8.150 nan 0.000 0.428 196 A N -0.478 122.034 122.820 -0.514 0.000 2.572 196 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 196 A C -0.271 176.920 177.584 -0.656 0.000 1.072 196 A CA 0.143 51.938 52.037 -0.404 0.000 0.691 196 A CB 1.071 19.957 19.000 -0.190 0.000 1.291 196 A HN 1.932 nan 8.150 nan 0.000 0.404 197 T N -0.862 113.461 114.554 -0.385 0.000 2.918 197 T HA 0.811 5.161 4.350 -0.000 0.000 0.286 197 T C -0.410 174.269 174.700 -0.035 0.000 1.026 197 T CA -0.518 61.446 62.100 -0.227 0.000 1.031 197 T CB 0.930 69.781 68.868 -0.028 0.000 1.046 197 T HN 0.548 nan 8.240 nan 0.000 0.479 198 I N 2.164 122.828 120.570 0.157 0.000 2.533 198 I HA 0.339 4.508 4.170 -0.000 0.000 0.290 198 I C 0.765 177.144 176.117 0.437 0.000 1.056 198 I CA -1.050 60.401 61.300 0.251 0.000 1.057 198 I CB 2.529 40.686 38.000 0.262 0.000 1.240 198 I HN 0.951 nan 8.210 nan 0.000 0.423 199 T N 2.364 117.119 114.554 0.334 0.000 2.813 199 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 199 T C -1.567 173.211 174.700 0.130 0.000 1.036 199 T CA -1.242 61.016 62.100 0.262 0.000 1.044 199 T CB 1.151 70.110 68.868 0.152 0.000 0.993 199 T HN 0.425 nan 8.240 nan 0.000 0.535 200 P HA -0.147 nan 4.420 nan 0.000 0.217 200 P C 1.717 178.868 177.300 -0.248 0.000 1.151 200 P CA 1.070 63.874 63.100 -0.494 0.000 0.828 200 P CB 0.015 31.273 31.700 -0.738 0.000 0.788 201 Q N 0.619 120.216 119.800 -0.337 0.000 2.124 201 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 201 Q C 1.703 177.671 176.000 -0.054 0.000 0.977 201 Q CA 1.802 57.556 55.803 -0.083 0.000 0.850 201 Q CB -1.763 26.873 28.738 -0.171 0.000 0.901 201 Q HN 0.405 nan 8.270 nan 0.000 0.429 202 H N 0.373 119.460 119.070 0.029 0.000 2.524 202 H HA 0.141 4.697 4.556 -0.000 0.000 0.282 202 H C 1.975 177.317 175.328 0.024 0.000 1.016 202 H CA 0.985 57.061 56.048 0.046 0.000 1.270 202 H CB 0.189 29.959 29.762 0.014 0.000 1.394 202 H HN 0.125 nan 8.280 nan 0.000 0.568 203 L N -0.756 120.510 121.223 0.072 0.000 2.162 203 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 203 L C 1.972 178.782 176.870 -0.100 0.000 1.086 203 L CA 0.751 55.588 54.840 -0.006 0.000 0.778 203 L CB -0.064 41.989 42.059 -0.010 0.000 0.928 203 L HN 0.328 nan 8.230 nan 0.000 0.446 204 M N -1.569 117.900 119.600 -0.219 0.000 2.435 204 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 204 M C -0.126 175.748 176.300 -0.709 0.000 1.104 204 M CA 1.060 56.033 55.300 -0.545 0.000 1.140 204 M CB 0.488 32.562 32.600 -0.876 0.000 1.372 204 M HN -0.019 nan 8.290 nan 0.000 0.456 205 F N -0.512 119.401 119.950 -0.062 0.000 2.620 205 F HA 0.333 4.860 4.527 -0.000 0.000 0.320 205 F C -0.114 175.784 175.800 0.164 0.000 1.069 205 F CA -1.320 56.620 58.000 -0.099 0.000 0.953 205 F CB 1.398 40.336 39.000 -0.103 0.000 1.322 205 F HN 0.026 nan 8.300 nan 0.000 0.479 206 N N -1.043 118.048 118.700 0.652 0.000 2.761 206 N HA 0.366 5.106 4.740 -0.000 0.000 0.283 206 N C 0.251 175.962 175.510 0.336 0.000 1.377 206 N CA -1.089 52.201 53.050 0.401 0.000 0.791 206 N CB 0.931 39.585 38.487 0.278 0.000 1.540 206 N HN 0.576 nan 8.380 nan 0.000 0.539 207 R N -0.565 120.075 120.500 0.233 0.000 2.159 207 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 207 R C 0.330 176.689 176.300 0.098 0.000 1.131 207 R CA 1.354 57.571 56.100 0.194 0.000 0.982 207 R CB -0.788 29.646 30.300 0.223 0.000 0.868 207 R HN 0.445 nan 8.270 nan 0.000 0.453 208 N N 1.028 119.736 118.700 0.014 0.000 2.166 208 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 208 N C 1.308 176.737 175.510 -0.135 0.000 1.019 208 N CA 1.466 54.456 53.050 -0.100 0.000 0.856 208 N CB -0.362 38.008 38.487 -0.197 0.000 0.993 208 N HN 0.532 nan 8.380 nan 0.000 0.426 209 H N -0.765 118.328 119.070 0.038 0.000 2.423 209 H HA 0.048 4.604 4.556 -0.000 0.000 0.297 209 H C 1.888 177.157 175.328 -0.098 0.000 1.075 209 H CA 1.101 57.122 56.048 -0.045 0.000 1.342 209 H CB 0.019 29.721 29.762 -0.100 0.000 1.395 209 H HN 0.186 nan 8.280 nan 0.000 0.530 210 M N -0.131 119.506 119.600 0.061 0.000 2.506 210 M HA 0.048 4.528 4.480 -0.000 0.000 0.260 210 M C 0.362 176.681 176.300 0.031 0.000 1.104 210 M CA 1.251 56.574 55.300 0.038 0.000 1.112 210 M CB 0.519 33.175 32.600 0.093 0.000 1.401 210 M HN 0.266 nan 8.290 nan 0.000 0.473 211 L N -1.244 119.992 121.223 0.021 0.000 3.076 211 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 211 L C -0.169 176.696 176.870 -0.008 0.000 1.152 211 L CA -0.453 54.395 54.840 0.014 0.000 0.996 211 L CB 1.336 43.416 42.059 0.035 0.000 1.453 211 L HN -0.175 nan 8.230 nan 0.000 0.571 212 V N 1.228 121.128 119.914 -0.024 0.000 2.432 212 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 212 V C 1.248 177.328 176.094 -0.023 0.000 1.043 212 V CA 0.536 62.816 62.300 -0.032 0.000 0.925 212 V CB 0.703 32.492 31.823 -0.056 0.000 0.985 212 V HN 0.523 nan 8.190 nan 0.000 0.466 213 G N 3.435 112.224 108.800 -0.018 0.000 2.179 213 G HA2 0.101 4.061 3.960 -0.000 0.000 0.260 213 G HA3 0.101 4.061 3.960 -0.000 0.000 0.260 213 G C 0.564 175.458 174.900 -0.010 0.000 0.977 213 G CA -0.043 45.050 45.100 -0.012 0.000 0.641 213 G HN 2.069 nan 8.290 nan 0.000 0.533 214 G N -2.604 106.189 108.800 -0.012 0.000 2.352 214 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 214 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 214 G C -0.887 174.005 174.900 -0.014 0.000 1.537 214 G CA 0.249 45.342 45.100 -0.012 0.000 0.959 214 G HN 1.602 nan 8.290 nan 0.000 0.668 215 V N 1.240 121.142 119.914 -0.020 0.000 2.432 215 V HA 0.706 4.825 4.120 -0.000 0.000 0.275 215 V C 0.306 176.381 176.094 -0.030 0.000 1.043 215 V CA -0.620 61.663 62.300 -0.027 0.000 0.925 215 V CB 0.715 32.510 31.823 -0.046 0.000 0.985 215 V HN 0.641 nan 8.190 nan 0.000 0.466 216 R N 8.076 128.564 120.500 -0.020 0.000 2.332 216 R HA 0.341 4.681 4.340 -0.000 0.000 0.306 216 R C -1.905 174.385 176.300 -0.017 0.000 1.117 216 R CA -1.651 54.441 56.100 -0.014 0.000 1.108 216 R CB 1.201 31.494 30.300 -0.012 0.000 1.126 216 R HN 0.604 nan 8.270 nan 0.000 0.548 217 P HA -0.158 nan 4.420 nan 0.000 0.222 217 P C 0.490 177.717 177.300 -0.121 0.000 1.147 217 P CA 1.127 64.150 63.100 -0.128 0.000 0.790 217 P CB 0.229 31.778 31.700 -0.252 0.000 0.780 218 H N -0.660 118.454 119.070 0.073 0.000 2.546 218 H HA 0.129 4.685 4.556 -0.000 0.000 0.277 218 H C 1.766 177.156 175.328 0.103 0.000 1.004 218 H CA 0.694 56.799 56.048 0.095 0.000 1.231 218 H CB -0.167 29.643 29.762 0.080 0.000 1.382 218 H HN 0.241 nan 8.280 nan 0.000 0.580 219 L N -0.056 121.249 121.223 0.135 0.000 2.607 219 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 219 L C 0.257 177.181 176.870 0.091 0.000 1.123 219 L CA -0.244 54.646 54.840 0.084 0.000 0.890 219 L CB 0.023 42.067 42.059 -0.026 0.000 1.103 219 L HN 0.090 nan 8.230 nan 0.000 0.468 220 Y N 2.291 122.581 120.300 -0.016 0.000 2.436 220 Y HA 0.324 4.874 4.550 -0.000 0.000 0.343 220 Y C 0.143 176.030 175.900 -0.022 0.000 1.008 220 Y CA -1.361 56.720 58.100 -0.031 0.000 1.241 220 Y CB 0.327 38.750 38.460 -0.061 0.000 1.153 220 Y HN 0.205 nan 8.280 nan 0.000 0.521 221 C N 5.761 124.727 119.300 -0.556 0.000 3.288 221 C HA 0.763 5.223 4.460 -0.000 0.000 0.318 221 C C -1.458 173.268 174.990 -0.439 0.000 1.356 221 C CA -1.631 57.124 59.018 -0.438 0.000 1.359 221 C CB 0.750 28.372 27.740 -0.196 0.000 1.688 221 C HN 0.832 nan 8.230 nan 0.000 0.467 222 L N 1.570 122.613 121.223 -0.299 0.000 2.334 222 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 222 L C -2.326 174.363 176.870 -0.301 0.000 1.014 222 L CA -1.755 52.966 54.840 -0.198 0.000 0.815 222 L CB 1.739 43.766 42.059 -0.054 0.000 1.268 222 L HN 0.465 nan 8.230 nan 0.000 0.428 223 P HA 0.127 nan 4.420 nan 0.000 0.271 223 P C -0.190 177.047 177.300 -0.106 0.000 1.218 223 P CA -0.314 62.636 63.100 -0.250 0.000 0.780 223 P CB 0.723 32.222 31.700 -0.335 0.000 0.901 224 I N 2.765 123.257 120.570 -0.130 0.000 2.815 224 I HA -0.083 4.087 4.170 -0.000 0.000 0.291 224 I C 0.262 176.440 176.117 0.101 0.000 1.209 224 I CA 0.071 61.320 61.300 -0.086 0.000 1.431 224 I CB 0.175 38.006 38.000 -0.282 0.000 1.351 224 I HN 0.185 nan 8.210 nan 0.000 0.585 225 L N 7.906 129.240 121.223 0.186 0.000 2.593 225 L HA -0.050 4.290 4.340 -0.000 0.000 0.287 225 L C 0.398 177.480 176.870 0.354 0.000 1.243 225 L CA 0.508 55.515 54.840 0.280 0.000 0.890 225 L CB -0.248 41.945 42.059 0.223 0.000 1.134 225 L HN 0.593 nan 8.230 nan 0.000 0.502 226 K N 3.095 123.685 120.400 0.316 0.000 2.393 226 K HA 0.454 4.773 4.320 -0.000 0.000 0.241 226 K C -0.300 176.455 176.600 0.259 0.000 1.055 226 K CA -0.902 55.569 56.287 0.307 0.000 0.951 226 K CB 0.830 33.409 32.500 0.132 0.000 1.285 226 K HN 0.499 nan 8.250 nan 0.000 0.500 227 R N 0.014 120.663 120.500 0.248 0.000 2.707 227 R HA 0.084 4.424 4.340 -0.000 0.000 0.270 227 R C 0.863 177.253 176.300 0.150 0.000 1.083 227 R CA -0.133 56.055 56.100 0.147 0.000 1.182 227 R CB 0.020 30.354 30.300 0.058 0.000 1.084 227 R HN 0.531 nan 8.270 nan 0.000 0.528 228 N N 1.087 119.832 118.700 0.075 0.000 2.137 228 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 228 N C 1.636 177.154 175.510 0.013 0.000 1.017 228 N CA 2.044 55.133 53.050 0.064 0.000 0.859 228 N CB -0.337 38.173 38.487 0.039 0.000 1.002 228 N HN 0.749 nan 8.380 nan 0.000 0.428 229 I N -2.260 118.268 120.570 -0.070 0.000 2.264 229 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 229 I C 1.809 177.804 176.117 -0.203 0.000 1.111 229 I CA 1.506 62.705 61.300 -0.168 0.000 1.382 229 I CB -0.622 37.221 38.000 -0.261 0.000 1.060 229 I HN 0.172 nan 8.210 nan 0.000 0.418 230 H N 0.893 119.974 119.070 0.018 0.000 2.326 230 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 230 H C 2.192 177.530 175.328 0.017 0.000 1.081 230 H CA 1.994 58.050 56.048 0.014 0.000 1.334 230 H CB -0.467 29.313 29.762 0.030 0.000 1.385 230 H HN 0.577 nan 8.280 nan 0.000 0.504 231 Q N 0.686 120.582 119.800 0.159 0.000 2.077 231 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 231 Q C 2.027 178.052 176.000 0.042 0.000 0.989 231 Q CA 1.431 57.300 55.803 0.110 0.000 0.853 231 Q CB 0.227 29.043 28.738 0.130 0.000 0.907 231 Q HN 0.322 nan 8.270 nan 0.000 0.418 232 Q N -0.153 119.658 119.800 0.018 0.000 2.124 232 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 232 Q C 1.983 177.963 176.000 -0.033 0.000 0.977 232 Q CA 1.494 57.288 55.803 -0.016 0.000 0.850 232 Q CB -0.550 28.174 28.738 -0.024 0.000 0.901 232 Q HN 0.512 nan 8.270 nan 0.000 0.429 233 A N 0.722 123.525 122.820 -0.029 0.000 1.902 233 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 233 A C 2.262 179.819 177.584 -0.045 0.000 1.181 233 A CA 1.142 53.156 52.037 -0.038 0.000 0.623 233 A CB -0.717 18.268 19.000 -0.025 0.000 0.818 233 A HN 0.332 nan 8.150 nan 0.000 0.443 234 L N -1.183 120.024 121.223 -0.026 0.000 2.017 234 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 234 L C 2.884 179.708 176.870 -0.076 0.000 1.073 234 L CA 1.678 56.495 54.840 -0.040 0.000 0.745 234 L CB -0.529 41.528 42.059 -0.003 0.000 0.894 234 L HN 0.350 nan 8.230 nan 0.000 0.432 235 R N 0.069 120.519 120.500 -0.083 0.000 2.081 235 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 235 R C 2.219 178.425 176.300 -0.157 0.000 1.131 235 R CA 1.589 57.604 56.100 -0.143 0.000 0.960 235 R CB -0.277 29.956 30.300 -0.112 0.000 0.856 235 R HN 0.440 nan 8.270 nan 0.000 0.436 236 E N 0.464 120.603 120.200 -0.103 0.000 2.072 236 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 236 E C 1.900 178.448 176.600 -0.087 0.000 0.985 236 E CA 0.827 57.175 56.400 -0.086 0.000 0.801 236 E CB -0.083 29.579 29.700 -0.064 0.000 0.750 236 E HN 0.094 nan 8.360 nan 0.000 0.452 237 L N 1.042 122.211 121.223 -0.090 0.000 1.989 237 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 237 L C 2.493 179.349 176.870 -0.023 0.000 1.071 237 L CA 1.718 56.512 54.840 -0.077 0.000 0.749 237 L CB -0.690 41.312 42.059 -0.095 0.000 0.890 237 L HN 0.157 nan 8.230 nan 0.000 0.431 238 V N -2.021 117.843 119.914 -0.084 0.000 2.332 238 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 238 V C 2.449 178.470 176.094 -0.121 0.000 1.055 238 V CA 1.675 63.905 62.300 -0.117 0.000 1.038 238 V CB -1.979 29.579 31.823 -0.442 0.000 0.651 238 V HN 0.454 nan 8.190 nan 0.000 0.450 239 A N 1.235 123.922 122.820 -0.220 0.000 2.121 239 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 239 A C 2.483 180.094 177.584 0.046 0.000 1.154 239 A CA 1.911 53.899 52.037 -0.081 0.000 0.679 239 A CB -0.860 18.070 19.000 -0.117 0.000 0.795 239 A HN 1.019 nan 8.150 nan 0.000 0.458 240 S N -1.813 113.872 115.700 -0.025 0.000 2.489 240 S HA 0.309 4.779 4.470 -0.000 0.000 0.228 240 S C 1.547 175.997 174.600 -0.251 0.000 0.995 240 S CA 1.209 59.381 58.200 -0.048 0.000 0.934 240 S CB -0.388 62.807 63.200 -0.008 0.000 0.771 240 S HN 1.870 nan 8.310 nan 0.000 0.522 241 G N 0.493 109.035 108.800 -0.430 0.000 2.176 241 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.253 241 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.253 241 G C -0.080 174.735 174.900 -0.141 0.000 0.979 241 G CA -0.045 44.624 45.100 -0.720 0.000 0.641 241 G HN 0.683 nan 8.290 nan 0.000 0.530 242 F N 2.711 122.589 119.950 -0.120 0.000 2.580 242 F HA 0.274 4.801 4.527 -0.000 0.000 0.398 242 F C 1.287 177.097 175.800 0.018 0.000 1.023 242 F CA 0.327 58.303 58.000 -0.040 0.000 1.188 242 F CB 0.600 39.581 39.000 -0.032 0.000 1.005 242 F HN 0.218 nan 8.300 nan 0.000 0.546 243 N N 5.012 123.325 118.700 -0.646 0.000 2.270 243 N HA 0.016 4.756 4.740 -0.000 0.000 0.198 243 N C 0.329 175.594 175.510 -0.409 0.000 1.117 243 N CA 0.275 53.106 53.050 -0.364 0.000 0.845 243 N CB -0.130 38.237 38.487 -0.201 0.000 0.980 243 N HN 0.725 nan 8.380 nan 0.000 0.486 244 R N 0.008 119.995 120.500 -0.855 0.000 2.633 244 R HA 0.288 4.628 4.340 -0.000 0.000 0.348 244 R C -0.789 175.384 176.300 -0.212 0.000 1.100 244 R CA -0.203 55.658 56.100 -0.399 0.000 1.068 244 R CB 0.984 31.066 30.300 -0.364 0.000 1.351 244 R HN 0.033 nan 8.270 nan 0.000 0.575 245 V N 1.572 121.450 119.914 -0.059 0.000 2.513 245 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 245 V C -1.255 174.820 176.094 -0.031 0.000 1.035 245 V CA -0.677 61.591 62.300 -0.053 0.000 0.889 245 V CB 1.204 33.186 31.823 0.266 0.000 0.988 245 V HN 0.233 nan 8.190 nan 0.000 0.440 246 F N 3.477 123.322 119.950 -0.175 0.000 2.685 246 F HA 0.570 5.097 4.527 -0.000 0.000 0.315 246 F C -0.804 174.455 175.800 -0.901 0.000 1.126 246 F CA -1.467 56.129 58.000 -0.673 0.000 0.950 246 F CB 1.448 40.153 39.000 -0.491 0.000 1.360 246 F HN 0.458 nan 8.300 nan 0.000 0.469 247 L N 1.927 122.514 121.223 -1.060 0.000 2.615 247 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 247 L C 0.001 176.946 176.870 0.125 0.000 1.183 247 L CA 0.512 55.010 54.840 -0.570 0.000 0.933 247 L CB -0.267 41.521 42.059 -0.453 0.000 1.199 247 L HN 0.957 nan 8.230 nan 0.000 0.487 248 G N 1.896 110.811 108.800 0.192 0.000 2.753 248 G HA2 0.302 4.262 3.960 -0.000 0.000 0.282 248 G HA3 0.302 4.262 3.960 -0.000 0.000 0.282 248 G C 0.606 175.653 174.900 0.245 0.000 1.512 248 G CA 0.234 45.489 45.100 0.258 0.000 1.076 248 G HN 0.697 nan 8.290 nan 0.000 0.545 249 T N -0.331 114.336 114.554 0.188 0.000 2.867 249 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 249 T C 1.218 175.958 174.700 0.067 0.000 1.057 249 T CA 1.175 63.364 62.100 0.148 0.000 1.136 249 T CB -0.185 68.714 68.868 0.052 0.000 0.874 249 T HN 0.598 nan 8.240 nan 0.000 0.466 250 D N 1.091 121.527 120.400 0.061 0.000 2.737 250 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 250 D C -0.149 176.271 176.300 0.199 0.000 1.155 250 D CA 0.687 54.744 54.000 0.096 0.000 0.667 250 D CB -1.777 38.986 40.800 -0.062 0.000 1.060 250 D HN 0.569 nan 8.370 nan 0.000 0.427 251 S N -0.388 115.419 115.700 0.179 0.000 2.629 251 S HA 0.383 4.853 4.470 -0.000 0.000 0.302 251 S C 0.227 175.014 174.600 0.311 0.000 1.244 251 S CA 0.481 58.795 58.200 0.189 0.000 1.098 251 S CB 0.187 63.479 63.200 0.153 0.000 0.858 251 S HN 0.595 nan 8.310 nan 0.000 0.502 252 A N 7.455 130.422 122.820 0.246 0.000 3.266 252 A HA 0.496 4.816 4.320 -0.000 0.000 0.310 252 A C -2.794 174.796 177.584 0.010 0.000 1.066 252 A CA -1.253 50.849 52.037 0.108 0.000 0.839 252 A CB 0.818 19.830 19.000 0.021 0.000 1.192 252 A HN 0.641 nan 8.150 nan 0.000 0.496 253 P HA 0.305 nan 4.420 nan 0.000 0.276 253 P C -0.976 176.070 177.300 -0.423 0.000 1.230 253 P CA 0.506 63.504 63.100 -0.171 0.000 0.776 253 P CB 0.754 32.192 31.700 -0.437 0.000 0.888 254 H N 0.561 119.618 119.070 -0.021 0.000 2.717 254 H HA 0.401 4.957 4.556 -0.000 0.000 0.366 254 H C 0.060 175.363 175.328 -0.042 0.000 1.132 254 H CA -0.753 55.272 56.048 -0.039 0.000 1.180 254 H CB 2.314 32.061 29.762 -0.025 0.000 1.678 254 H HN 0.512 nan 8.280 nan 0.000 0.537 255 A N 2.041 124.880 122.820 0.031 0.000 2.555 255 A HA -0.060 4.260 4.320 -0.000 0.000 0.233 255 A C 1.811 179.414 177.584 0.032 0.000 1.060 255 A CA 0.331 52.378 52.037 0.016 0.000 0.759 255 A CB 0.153 19.157 19.000 0.006 0.000 0.995 255 A HN 0.953 nan 8.150 nan 0.000 0.506 256 R N 0.783 121.349 120.500 0.110 0.000 2.091 256 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 256 R C 1.956 178.324 176.300 0.113 0.000 1.136 256 R CA 2.186 58.386 56.100 0.166 0.000 0.959 256 R CB -0.468 29.930 30.300 0.163 0.000 0.856 256 R HN 1.041 nan 8.270 nan 0.000 0.437 257 H N -0.739 118.372 119.070 0.068 0.000 2.491 257 H HA 0.022 4.578 4.556 -0.000 0.000 0.290 257 H C 1.150 176.492 175.328 0.024 0.000 1.050 257 H CA 0.712 56.784 56.048 0.039 0.000 1.309 257 H CB -0.036 29.744 29.762 0.029 0.000 1.392 257 H HN 0.150 nan 8.280 nan 0.000 0.554 258 R N 0.666 120.868 120.500 -0.496 0.000 2.210 258 R HA 0.069 4.409 4.340 -0.000 0.000 0.203 258 R C 1.909 178.103 176.300 -0.178 0.000 1.010 258 R CA 0.132 56.024 56.100 -0.346 0.000 1.008 258 R CB 0.215 30.310 30.300 -0.341 0.000 0.923 258 R HN 0.285 nan 8.270 nan 0.000 0.469 259 K N 0.946 121.280 120.400 -0.110 0.000 2.128 259 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 259 K C 0.505 177.001 176.600 -0.173 0.000 1.050 259 K CA 0.750 56.954 56.287 -0.138 0.000 0.966 259 K CB 0.252 32.676 32.500 -0.126 0.000 0.759 259 K HN 0.236 nan 8.250 nan 0.000 0.454 260 E N 2.221 122.362 120.200 -0.099 0.000 2.201 260 E HA 0.078 4.428 4.350 -0.000 0.000 0.272 260 E C -0.361 176.221 176.600 -0.031 0.000 1.228 260 E CA -0.327 56.035 56.400 -0.065 0.000 1.305 260 E CB 0.362 30.070 29.700 0.012 0.000 1.381 260 E HN 0.144 nan 8.360 nan 0.000 0.475 261 S N -1.048 114.615 115.700 -0.060 0.000 2.806 261 S HA 0.249 4.718 4.470 -0.000 0.000 0.306 261 S C 1.065 175.628 174.600 -0.061 0.000 1.167 261 S CA -0.438 57.739 58.200 -0.039 0.000 0.847 261 S CB 1.298 64.477 63.200 -0.035 0.000 1.216 261 S HN 0.166 nan 8.310 nan 0.000 0.532 262 S N -1.130 114.542 115.700 -0.047 0.000 2.474 262 S HA 0.034 4.503 4.470 -0.000 0.000 0.235 262 S C 0.742 175.294 174.600 -0.080 0.000 0.997 262 S CA 0.473 58.640 58.200 -0.056 0.000 0.949 262 S CB -0.864 62.314 63.200 -0.037 0.000 0.766 262 S HN 1.011 nan 8.310 nan 0.000 0.517 263 C N 2.405 121.653 119.300 -0.087 0.000 3.362 263 C HA 0.683 5.143 4.460 -0.000 0.000 0.276 263 C C 0.700 175.613 174.990 -0.128 0.000 1.102 263 C CA -0.799 58.153 59.018 -0.111 0.000 1.361 263 C CB -0.462 27.231 27.740 -0.078 0.000 1.822 263 C HN 0.583 nan 8.230 nan 0.000 0.538 264 G N 3.143 111.836 108.800 -0.178 0.000 2.406 264 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 264 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 264 G C 0.352 175.191 174.900 -0.103 0.000 1.271 264 G CA -0.009 44.992 45.100 -0.164 0.000 0.859 264 G HN 0.924 nan 8.290 nan 0.000 0.540 265 C N 1.290 120.486 119.300 -0.172 0.000 2.676 265 C HA 0.490 4.950 4.460 -0.000 0.000 0.416 265 C C 1.333 176.242 174.990 -0.134 0.000 1.299 265 C CA -0.281 58.556 59.018 -0.303 0.000 2.048 265 C CB -0.104 27.090 27.740 -0.911 0.000 2.713 265 C HN 0.900 nan 8.230 nan 0.000 0.624 266 A N 2.425 125.177 122.820 -0.114 0.000 2.366 266 A HA 0.694 5.014 4.320 -0.000 0.000 0.272 266 A C 0.471 178.023 177.584 -0.053 0.000 1.135 266 A CA 0.485 52.388 52.037 -0.224 0.000 0.804 266 A CB -0.183 18.569 19.000 -0.414 0.000 1.064 266 A HN 1.912 nan 8.150 nan 0.000 0.499 267 G N 0.191 108.990 108.800 -0.001 0.000 2.312 267 G HA2 0.355 4.315 3.960 -0.000 0.000 0.322 267 G HA3 0.355 4.315 3.960 -0.000 0.000 0.322 267 G C -0.953 174.050 174.900 0.172 0.000 1.645 267 G CA -0.494 44.679 45.100 0.121 0.000 0.919 267 G HN 1.116 nan 8.290 nan 0.000 0.699 268 C N 1.803 121.172 119.300 0.114 0.000 2.303 268 C HA 0.583 5.043 4.460 -0.000 0.000 0.326 268 C C 0.343 175.447 174.990 0.191 0.000 1.285 268 C CA -0.618 58.490 59.018 0.150 0.000 1.675 268 C CB 0.424 28.167 27.740 0.006 0.000 2.289 268 C HN 0.669 nan 8.230 nan 0.000 0.512 269 F N 5.551 125.557 119.950 0.094 0.000 2.619 269 F HA 0.250 4.777 4.527 -0.000 0.000 0.350 269 F C 0.995 176.832 175.800 0.062 0.000 1.259 269 F CA -0.845 57.184 58.000 0.048 0.000 1.204 269 F CB -0.246 38.767 39.000 0.021 0.000 1.556 269 F HN 0.725 nan 8.300 nan 0.000 0.650 270 N N 2.719 121.277 118.700 -0.235 0.000 2.205 270 N HA 0.119 4.859 4.740 -0.000 0.000 0.201 270 N C 1.467 176.817 175.510 -0.266 0.000 1.128 270 N CA 0.530 53.427 53.050 -0.256 0.000 0.867 270 N CB -0.383 37.833 38.487 -0.451 0.000 0.996 270 N HN 0.323 nan 8.380 nan 0.000 0.503 271 A N 1.754 124.345 122.820 -0.381 0.000 1.917 271 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 271 A C -0.124 177.411 177.584 -0.082 0.000 1.182 271 A CA 1.507 53.448 52.037 -0.160 0.000 0.633 271 A CB -1.587 17.391 19.000 -0.036 0.000 0.819 271 A HN 0.325 nan 8.150 nan 0.000 0.448 272 P HA -0.076 nan 4.420 nan 0.000 0.220 272 P C 1.147 178.472 177.300 0.041 0.000 1.148 272 P CA 2.017 65.063 63.100 -0.089 0.000 0.803 272 P CB -0.059 31.436 31.700 -0.341 0.000 0.782 273 T N -6.076 108.503 114.554 0.041 0.000 3.058 273 T HA 0.476 4.825 4.350 -0.000 0.000 0.278 273 T C 1.618 176.427 174.700 0.183 0.000 0.974 273 T CA 0.321 62.499 62.100 0.130 0.000 0.893 273 T CB -0.390 68.562 68.868 0.140 0.000 1.138 273 T HN -0.071 nan 8.240 nan 0.000 0.529 274 A N 1.886 124.797 122.820 0.151 0.000 1.877 274 A HA 0.123 4.442 4.320 -0.000 0.000 0.216 274 A C 2.145 179.866 177.584 0.229 0.000 1.186 274 A CA 1.481 53.570 52.037 0.088 0.000 0.620 274 A CB -0.835 18.228 19.000 0.105 0.000 0.822 274 A HN 0.427 nan 8.150 nan 0.000 0.443 275 L N -0.063 121.389 121.223 0.382 0.000 2.027 275 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 275 L C 2.456 179.563 176.870 0.394 0.000 1.074 275 L CA 2.255 57.385 54.840 0.484 0.000 0.745 275 L CB -0.951 41.290 42.059 0.304 0.000 0.898 275 L HN 0.313 nan 8.230 nan 0.000 0.433 276 G N -1.860 107.100 108.800 0.267 0.000 2.432 276 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 276 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 276 G C 1.571 176.589 174.900 0.197 0.000 1.135 276 G CA 0.878 46.118 45.100 0.234 0.000 0.767 276 G HN 0.472 nan 8.290 nan 0.000 0.550 277 S N -0.073 115.730 115.700 0.172 0.000 2.355 277 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 277 S C 1.998 176.664 174.600 0.110 0.000 1.031 277 S CA 0.948 59.209 58.200 0.103 0.000 0.993 277 S CB -0.478 62.776 63.200 0.090 0.000 0.859 277 S HN 0.551 nan 8.310 nan 0.000 0.453 278 Y N 1.794 122.236 120.300 0.237 0.000 2.128 278 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 278 Y C 2.796 178.838 175.900 0.237 0.000 1.154 278 Y CA 0.790 59.093 58.100 0.338 0.000 1.149 278 Y CB -0.541 38.247 38.460 0.546 0.000 0.976 278 Y HN 0.288 nan 8.280 nan 0.000 0.505 279 A N -0.109 122.734 122.820 0.040 0.000 1.883 279 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 279 A C 2.233 179.557 177.584 -0.433 0.000 1.186 279 A CA 2.455 53.990 52.037 -0.837 0.000 0.624 279 A CB -1.367 16.862 19.000 -1.285 0.000 0.822 279 A HN 0.436 nan 8.150 nan 0.000 0.444 280 T N -0.251 114.262 114.554 -0.068 0.000 2.665 280 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 280 T C 1.884 176.619 174.700 0.058 0.000 1.035 280 T CA 1.773 63.954 62.100 0.134 0.000 1.151 280 T CB -0.568 68.399 68.868 0.165 0.000 0.862 280 T HN 0.175 nan 8.240 nan 0.000 0.438 281 V N 0.614 120.554 119.914 0.044 0.000 2.295 281 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 281 V C 2.137 178.199 176.094 -0.055 0.000 1.049 281 V CA 1.713 64.000 62.300 -0.022 0.000 1.024 281 V CB -0.811 30.983 31.823 -0.048 0.000 0.648 281 V HN 0.390 nan 8.190 nan 0.000 0.447 282 F N 0.413 120.318 119.950 -0.076 0.000 2.171 282 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 282 F C 2.520 178.275 175.800 -0.075 0.000 1.090 282 F CA 2.033 59.991 58.000 -0.070 0.000 1.293 282 F CB -0.371 38.594 39.000 -0.058 0.000 1.013 282 F HN 0.202 nan 8.300 nan 0.000 0.486 283 E N 0.416 120.651 120.200 0.057 0.000 2.077 283 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 283 E C 1.932 178.571 176.600 0.064 0.000 0.989 283 E CA 1.446 57.888 56.400 0.070 0.000 0.800 283 E CB -0.099 29.698 29.700 0.161 0.000 0.746 283 E HN 0.489 nan 8.360 nan 0.000 0.452 284 E N -0.524 119.701 120.200 0.042 0.000 2.204 284 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 284 E C 1.531 178.130 176.600 -0.002 0.000 0.989 284 E CA 0.639 57.050 56.400 0.018 0.000 0.824 284 E CB 0.115 29.814 29.700 -0.002 0.000 0.756 284 E HN 0.300 nan 8.360 nan 0.000 0.477 285 M N 0.502 120.088 119.600 -0.023 0.000 2.494 285 M HA 0.055 4.535 4.480 -0.000 0.000 0.232 285 M C -0.118 176.188 176.300 0.011 0.000 1.137 285 M CA 0.233 55.511 55.300 -0.036 0.000 1.012 285 M CB -0.318 32.210 32.600 -0.120 0.000 1.567 285 M HN -0.011 nan 8.290 nan 0.000 0.486 286 N N 0.989 119.710 118.700 0.035 0.000 2.727 286 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 286 N C 0.171 175.725 175.510 0.073 0.000 1.048 286 N CA 0.936 54.016 53.050 0.050 0.000 0.714 286 N CB -1.265 37.245 38.487 0.038 0.000 0.959 286 N HN 0.514 nan 8.380 nan 0.000 0.544 287 A N -0.613 122.277 122.820 0.117 0.000 2.594 287 A HA 0.366 4.686 4.320 -0.000 0.000 0.292 287 A C 1.533 179.292 177.584 0.290 0.000 1.026 287 A CA -0.424 51.739 52.037 0.210 0.000 0.983 287 A CB 0.248 19.403 19.000 0.259 0.000 1.233 287 A HN 0.219 nan 8.150 nan 0.000 0.519 288 L N 0.203 121.516 121.223 0.150 0.000 2.187 288 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 288 L C 2.974 179.867 176.870 0.038 0.000 1.100 288 L CA 1.525 56.414 54.840 0.082 0.000 0.765 288 L CB -0.148 41.895 42.059 -0.026 0.000 0.904 288 L HN 0.741 nan 8.230 nan 0.000 0.437 289 Q N -0.525 119.233 119.800 -0.070 0.000 2.368 289 Q HA -0.232 4.108 4.340 -0.000 0.000 0.210 289 Q C 1.037 176.909 176.000 -0.213 0.000 0.982 289 Q CA 1.539 57.233 55.803 -0.181 0.000 0.884 289 Q CB -0.490 28.070 28.738 -0.296 0.000 0.933 289 Q HN 0.600 nan 8.270 nan 0.000 0.460 290 H N -1.076 118.096 119.070 0.169 0.000 2.586 290 H HA 0.124 4.680 4.556 -0.000 0.000 0.273 290 H C 1.120 176.431 175.328 -0.027 0.000 0.997 290 H CA -0.062 56.085 56.048 0.165 0.000 1.177 290 H CB -0.119 29.835 29.762 0.321 0.000 1.471 290 H HN 0.263 nan 8.280 nan 0.000 0.538 291 F N 2.315 122.074 119.950 -0.318 0.000 2.098 291 F HA -0.078 4.449 4.527 -0.000 0.000 0.294 291 F C 2.435 178.020 175.800 -0.358 0.000 1.107 291 F CA 1.483 58.985 58.000 -0.831 0.000 1.234 291 F CB 0.020 38.597 39.000 -0.705 0.000 1.002 291 F HN 0.050 nan 8.300 nan 0.000 0.472 292 E N 0.411 120.413 120.200 -0.331 0.000 2.070 292 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 292 E C 2.258 178.728 176.600 -0.217 0.000 1.004 292 E CA 1.460 57.673 56.400 -0.310 0.000 0.805 292 E CB -0.440 29.207 29.700 -0.089 0.000 0.744 292 E HN 0.491 nan 8.360 nan 0.000 0.451 293 A N 0.455 123.223 122.820 -0.085 0.000 1.902 293 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 293 A C 2.043 179.622 177.584 -0.008 0.000 1.181 293 A CA 1.471 53.498 52.037 -0.016 0.000 0.623 293 A CB -0.969 18.073 19.000 0.069 0.000 0.818 293 A HN 0.544 nan 8.150 nan 0.000 0.443 294 F N 0.438 120.296 119.950 -0.154 0.000 2.126 294 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 294 F C 2.321 178.032 175.800 -0.148 0.000 1.096 294 F CA 1.938 59.875 58.000 -0.105 0.000 1.255 294 F CB -0.428 38.493 39.000 -0.131 0.000 0.997 294 F HN 0.301 nan 8.300 nan 0.000 0.479 295 C N -0.794 118.342 119.300 -0.273 0.000 2.485 295 C HA 0.067 4.527 4.460 -0.000 0.000 0.278 295 C C 2.319 177.225 174.990 -0.139 0.000 1.356 295 C CA 1.236 60.075 59.018 -0.298 0.000 1.747 295 C CB -0.866 26.589 27.740 -0.475 0.000 2.001 295 C HN 0.545 nan 8.230 nan 0.000 0.501 296 S N -1.301 114.318 115.700 -0.135 0.000 2.744 296 S HA 0.195 4.665 4.470 -0.000 0.000 0.265 296 S C 0.974 175.540 174.600 -0.057 0.000 1.065 296 S CA 0.051 58.207 58.200 -0.074 0.000 1.191 296 S CB 0.578 63.704 63.200 -0.124 0.000 1.150 296 S HN 0.358 nan 8.310 nan 0.000 0.646 297 V N 1.394 121.260 119.914 -0.081 0.000 3.103 297 V HA 0.127 4.247 4.120 -0.000 0.000 0.229 297 V C 1.528 177.536 176.094 -0.142 0.000 1.304 297 V CA 0.352 62.600 62.300 -0.087 0.000 1.298 297 V CB -0.361 31.428 31.823 -0.056 0.000 1.093 297 V HN 0.229 nan 8.190 nan 0.000 0.489 298 N N 1.880 120.493 118.700 -0.144 0.000 2.120 298 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 298 N C 1.838 177.049 175.510 -0.498 0.000 1.024 298 N CA 1.827 54.786 53.050 -0.151 0.000 0.852 298 N CB -0.671 37.836 38.487 0.033 0.000 1.003 298 N HN 0.497 nan 8.380 nan 0.000 0.424 299 G N 1.882 110.075 108.800 -1.013 0.000 2.453 299 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 299 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 299 G C -0.750 173.337 174.900 -1.354 0.000 1.201 299 G CA 0.628 44.373 45.100 -2.258 0.000 0.784 299 G HN 0.319 nan 8.290 nan 0.000 0.545 300 P HA -0.174 nan 4.420 nan 0.000 0.216 300 P C 1.852 179.025 177.300 -0.212 0.000 1.157 300 P CA 1.785 64.721 63.100 -0.275 0.000 0.880 300 P CB -0.111 31.546 31.700 -0.071 0.000 0.791 301 Q N -1.658 118.020 119.800 -0.204 0.000 2.050 301 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 301 Q C 2.039 177.969 176.000 -0.117 0.000 0.980 301 Q CA 1.417 57.143 55.803 -0.127 0.000 0.840 301 Q CB -0.680 28.001 28.738 -0.096 0.000 0.898 301 Q HN 0.112 nan 8.270 nan 0.000 0.424 302 F N -0.162 119.604 119.950 -0.305 0.000 2.134 302 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 302 F C 1.327 176.964 175.800 -0.272 0.000 1.097 302 F CA 1.393 59.234 58.000 -0.266 0.000 1.264 302 F CB -0.173 38.677 39.000 -0.251 0.000 1.001 302 F HN 0.130 nan 8.300 nan 0.000 0.479 303 Y N 0.308 120.428 120.300 -0.300 0.000 2.546 303 Y HA 0.206 4.756 4.550 -0.000 0.000 0.287 303 Y C 1.799 177.596 175.900 -0.172 0.000 1.158 303 Y CA 0.557 58.519 58.100 -0.231 0.000 1.307 303 Y CB -0.454 37.875 38.460 -0.217 0.000 1.036 303 Y HN 0.174 nan 8.280 nan 0.000 0.532 304 G N 0.922 109.685 108.800 -0.062 0.000 2.246 304 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.273 304 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.273 304 G C -0.351 174.543 174.900 -0.010 0.000 1.055 304 G CA 0.199 45.267 45.100 -0.052 0.000 0.851 304 G HN 0.283 nan 8.290 nan 0.000 0.500 305 L N 0.029 121.254 121.223 0.003 0.000 2.319 305 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 305 L C -1.698 175.169 176.870 -0.006 0.000 1.011 305 L CA -2.679 52.172 54.840 0.017 0.000 0.818 305 L CB 1.858 43.963 42.059 0.077 0.000 1.316 305 L HN -0.075 nan 8.230 nan 0.000 0.432 306 P HA 0.100 nan 4.420 nan 0.000 0.272 306 P C -0.596 176.689 177.300 -0.025 0.000 1.223 306 P CA -0.278 62.806 63.100 -0.027 0.000 0.784 306 P CB 0.789 32.468 31.700 -0.034 0.000 0.923 307 V N 2.987 122.876 119.914 -0.041 0.000 2.686 307 V HA 0.056 4.176 4.120 -0.000 0.000 0.295 307 V C 1.030 177.074 176.094 -0.085 0.000 1.055 307 V CA -0.382 61.885 62.300 -0.055 0.000 1.050 307 V CB -0.089 31.697 31.823 -0.063 0.000 0.984 307 V HN 0.539 nan 8.190 nan 0.000 0.482 308 N N 3.413 122.046 118.700 -0.111 0.000 2.479 308 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 308 N C 0.327 175.692 175.510 -0.241 0.000 1.232 308 N CA -0.069 52.887 53.050 -0.157 0.000 0.920 308 N CB 0.797 39.185 38.487 -0.164 0.000 1.105 308 N HN 0.856 nan 8.380 nan 0.000 0.444 309 D N -2.444 117.819 120.400 -0.227 0.000 2.431 309 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 309 D C 0.290 176.399 176.300 -0.318 0.000 1.130 309 D CA -0.209 53.644 54.000 -0.245 0.000 0.834 309 D CB -0.192 40.546 40.800 -0.103 0.000 0.985 309 D HN 0.448 nan 8.370 nan 0.000 0.504 310 T N -2.798 111.536 114.554 -0.367 0.000 2.949 310 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 310 T C -0.463 173.896 174.700 -0.568 0.000 1.034 310 T CA -0.803 61.131 62.100 -0.276 0.000 1.018 310 T CB 1.327 70.140 68.868 -0.091 0.000 1.135 310 T HN -0.088 nan 8.240 nan 0.000 0.532 311 F N 0.128 120.063 119.950 -0.025 0.000 2.577 311 F HA 0.734 5.261 4.527 -0.000 0.000 0.318 311 F C 0.046 175.828 175.800 -0.030 0.000 1.065 311 F CA -1.355 56.629 58.000 -0.026 0.000 0.929 311 F CB 1.925 40.917 39.000 -0.014 0.000 1.237 311 F HN 0.791 nan 8.300 nan 0.000 0.468 312 I N -1.645 119.012 120.570 0.146 0.000 3.002 312 I HA 0.719 4.889 4.170 -0.000 0.000 0.310 312 I C -1.482 174.698 176.117 0.105 0.000 1.087 312 I CA -0.865 60.483 61.300 0.081 0.000 1.017 312 I CB 2.619 40.615 38.000 -0.006 0.000 1.226 312 I HN 0.526 nan 8.210 nan 0.000 0.443 313 E N 3.492 123.744 120.200 0.087 0.000 2.187 313 E HA 0.590 4.939 4.350 -0.000 0.000 0.268 313 E C -1.548 175.126 176.600 0.123 0.000 0.896 313 E CA -0.765 55.698 56.400 0.104 0.000 0.766 313 E CB 2.795 32.549 29.700 0.089 0.000 1.142 313 E HN 0.412 nan 8.360 nan 0.000 0.408 314 L N 2.345 123.669 121.223 0.168 0.000 2.322 314 L HA 0.454 4.794 4.340 -0.000 0.000 0.279 314 L C -0.613 176.487 176.870 0.383 0.000 1.036 314 L CA -0.772 54.220 54.840 0.253 0.000 0.807 314 L CB 1.484 43.676 42.059 0.221 0.000 1.226 314 L HN 0.273 nan 8.230 nan 0.000 0.433 315 V N 2.205 122.332 119.914 0.354 0.000 2.628 315 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 315 V C 0.172 176.274 176.094 0.013 0.000 1.045 315 V CA -0.836 61.590 62.300 0.208 0.000 0.905 315 V CB 1.843 33.713 31.823 0.078 0.000 0.997 315 V HN 0.652 nan 8.190 nan 0.000 0.436 316 R N 2.655 122.883 120.500 -0.453 0.000 4.138 316 R HA 0.312 4.652 4.340 -0.000 0.000 0.206 316 R C -0.177 175.840 176.300 -0.472 0.000 1.667 316 R CA 0.063 55.561 56.100 -1.004 0.000 1.481 316 R CB 0.004 29.431 30.300 -1.454 0.000 1.388 316 R HN 0.822 nan 8.270 nan 0.000 0.776 317 E N 1.040 121.074 120.200 -0.276 0.000 2.272 317 E HA 0.142 4.491 4.350 -0.000 0.000 0.269 317 E C -1.065 175.461 176.600 -0.123 0.000 0.877 317 E CA -0.677 55.623 56.400 -0.166 0.000 0.755 317 E CB 1.577 31.221 29.700 -0.092 0.000 1.192 317 E HN 0.357 nan 8.360 nan 0.000 0.422 318 E N 2.478 122.614 120.200 -0.107 0.000 2.384 318 E HA 0.078 4.427 4.350 -0.000 0.000 0.266 318 E C -0.482 176.095 176.600 -0.038 0.000 1.012 318 E CA 0.340 56.695 56.400 -0.075 0.000 0.901 318 E CB 0.948 30.608 29.700 -0.067 0.000 0.967 318 E HN 0.341 nan 8.360 nan 0.000 0.435 319 Q N 1.698 121.486 119.800 -0.020 0.000 2.456 319 Q HA 0.271 4.611 4.340 -0.000 0.000 0.284 319 Q C -0.901 175.100 176.000 0.001 0.000 1.061 319 Q CA -0.855 54.947 55.803 -0.002 0.000 0.799 319 Q CB 2.303 31.051 28.738 0.016 0.000 1.445 319 Q HN 0.422 nan 8.270 nan 0.000 0.411 320 Q N 1.118 120.921 119.800 0.005 0.000 2.241 320 Q HA 0.384 4.724 4.340 -0.000 0.000 0.254 320 Q C -0.638 175.368 176.000 0.011 0.000 0.917 320 Q CA -0.414 55.391 55.803 0.003 0.000 0.919 320 Q CB 2.060 30.799 28.738 0.002 0.000 1.237 320 Q HN 0.377 nan 8.270 nan 0.000 0.434 321 V N 2.022 121.937 119.914 0.001 0.000 2.583 321 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 321 V C 0.462 176.560 176.094 0.007 0.000 1.051 321 V CA -0.539 61.763 62.300 0.004 0.000 1.010 321 V CB 1.055 32.865 31.823 -0.022 0.000 0.988 321 V HN 0.904 nan 8.190 nan 0.000 0.478 322 A N 3.870 126.704 122.820 0.025 0.000 2.586 322 A HA 0.081 4.401 4.320 -0.000 0.000 0.231 322 A C 1.297 178.886 177.584 0.009 0.000 1.055 322 A CA -0.011 52.044 52.037 0.030 0.000 0.756 322 A CB 0.045 19.079 19.000 0.057 0.000 0.988 322 A HN 0.916 nan 8.150 nan 0.000 0.509 323 E N 0.320 120.525 120.200 0.009 0.000 2.152 323 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 323 E C 0.651 177.246 176.600 -0.009 0.000 0.983 323 E CA 1.477 57.874 56.400 -0.006 0.000 0.818 323 E CB -0.143 29.558 29.700 0.001 0.000 0.758 323 E HN 0.848 nan 8.360 nan 0.000 0.467 324 S N -0.943 114.767 115.700 0.017 0.000 2.611 324 S HA 0.601 5.071 4.470 -0.000 0.000 0.268 324 S C -0.774 173.860 174.600 0.057 0.000 1.156 324 S CA -0.945 57.272 58.200 0.028 0.000 0.817 324 S CB 1.319 64.534 63.200 0.025 0.000 1.122 324 S HN 0.025 nan 8.310 nan 0.000 0.466 325 I N 1.255 121.866 120.570 0.068 0.000 2.478 325 I HA 0.604 4.773 4.170 -0.000 0.000 0.287 325 I C 0.297 176.458 176.117 0.073 0.000 1.042 325 I CA -0.927 60.431 61.300 0.096 0.000 1.067 325 I CB 1.842 39.915 38.000 0.122 0.000 1.233 325 I HN 0.998 nan 8.210 nan 0.000 0.431 326 A N 7.519 130.386 122.820 0.079 0.000 2.488 326 A HA 0.541 4.861 4.320 -0.000 0.000 0.249 326 A C -0.293 177.323 177.584 0.054 0.000 1.083 326 A CA 0.201 52.274 52.037 0.060 0.000 0.768 326 A CB 0.176 19.210 19.000 0.057 0.000 1.017 326 A HN 0.683 nan 8.150 nan 0.000 0.496 327 L N 1.557 122.803 121.223 0.039 0.000 2.376 327 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 327 L C 1.733 178.624 176.870 0.034 0.000 1.035 327 L CA -0.708 54.150 54.840 0.031 0.000 0.800 327 L CB 0.975 43.046 42.059 0.021 0.000 1.290 327 L HN 0.855 nan 8.230 nan 0.000 0.462 328 T N -1.003 113.570 114.554 0.031 0.000 2.665 328 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 328 T C -0.001 174.716 174.700 0.028 0.000 1.035 328 T CA 1.266 63.383 62.100 0.028 0.000 1.151 328 T CB -0.177 68.707 68.868 0.026 0.000 0.862 328 T HN 0.501 nan 8.240 nan 0.000 0.438 329 D N 0.671 121.091 120.400 0.033 0.000 2.646 329 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 329 D C -0.282 176.051 176.300 0.054 0.000 1.099 329 D CA -0.325 53.694 54.000 0.032 0.000 0.849 329 D CB 1.758 42.573 40.800 0.025 0.000 1.448 329 D HN 0.029 nan 8.370 nan 0.000 0.489 330 D N -0.125 120.306 120.400 0.051 0.000 4.658 330 D HA -0.184 4.455 4.640 -0.000 0.000 0.304 330 D C -0.840 175.504 176.300 0.072 0.000 2.363 330 D CA 1.230 55.281 54.000 0.086 0.000 1.179 330 D CB -0.323 40.595 40.800 0.196 0.000 1.091 330 D HN 0.503 nan 8.370 nan 0.000 1.274 331 T N -2.032 112.571 114.554 0.082 0.000 2.883 331 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 331 T C -0.973 173.755 174.700 0.046 0.000 1.117 331 T CA -0.945 61.189 62.100 0.056 0.000 1.006 331 T CB 1.463 70.364 68.868 0.055 0.000 1.191 331 T HN 0.415 nan 8.240 nan 0.000 0.508 332 L N 1.698 122.932 121.223 0.017 0.000 2.322 332 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 332 L C -0.700 176.195 176.870 0.041 0.000 1.014 332 L CA -0.809 54.028 54.840 -0.004 0.000 0.815 332 L CB 1.884 43.859 42.059 -0.140 0.000 1.247 332 L HN 0.726 nan 8.230 nan 0.000 0.421 333 V N 6.990 126.920 119.914 0.027 0.000 2.348 333 V HA 0.409 4.529 4.120 -0.000 0.000 0.270 333 V C -1.918 174.188 176.094 0.019 0.000 1.037 333 V CA -1.358 60.887 62.300 -0.092 0.000 0.872 333 V CB 0.963 32.504 31.823 -0.470 0.000 1.002 333 V HN 0.679 nan 8.190 nan 0.000 0.464 334 P HA 0.144 nan 4.420 nan 0.000 0.274 334 P C -0.340 176.991 177.300 0.052 0.000 1.237 334 P CA -0.565 62.586 63.100 0.085 0.000 0.793 334 P CB 0.676 32.356 31.700 -0.034 0.000 0.977 335 F N 3.358 123.259 119.950 -0.082 0.000 2.612 335 F HA 0.004 4.531 4.527 -0.000 0.000 0.389 335 F C 1.250 177.037 175.800 -0.022 0.000 1.055 335 F CA 0.442 58.422 58.000 -0.033 0.000 1.232 335 F CB -0.560 38.411 39.000 -0.048 0.000 1.044 335 F HN 0.278 nan 8.300 nan 0.000 0.560 336 L N 3.852 124.771 121.223 -0.508 0.000 4.291 336 L HA -0.252 4.088 4.340 -0.000 0.000 0.413 336 L C 0.698 177.465 176.870 -0.172 0.000 1.162 336 L CA 0.090 54.699 54.840 -0.385 0.000 0.961 336 L CB -2.413 39.388 42.059 -0.430 0.000 2.095 336 L HN 0.876 nan 8.230 nan 0.000 0.838 337 A N 0.560 123.302 122.820 -0.129 0.000 2.584 337 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 337 A C 1.700 179.245 177.584 -0.065 0.000 1.043 337 A CA 1.427 53.414 52.037 -0.083 0.000 0.756 337 A CB 0.007 18.948 19.000 -0.099 0.000 0.963 337 A HN 1.584 nan 8.150 nan 0.000 0.511 338 G N 1.360 110.136 108.800 -0.041 0.000 2.212 338 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.266 338 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.266 338 G C 0.163 175.046 174.900 -0.029 0.000 0.978 338 G CA 0.573 45.657 45.100 -0.027 0.000 0.632 338 G HN 0.856 nan 8.290 nan 0.000 0.537 339 E N 0.767 120.941 120.200 -0.044 0.000 2.349 339 E HA 0.443 4.793 4.350 -0.000 0.000 0.262 339 E C 0.092 176.674 176.600 -0.029 0.000 1.088 339 E CA -0.016 56.361 56.400 -0.040 0.000 0.899 339 E CB 0.699 30.363 29.700 -0.060 0.000 1.044 339 E HN 0.137 nan 8.360 nan 0.000 0.420 340 T N 1.466 116.006 114.554 -0.023 0.000 2.749 340 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 340 T C 0.223 174.910 174.700 -0.022 0.000 0.936 340 T CA -0.571 61.517 62.100 -0.020 0.000 1.060 340 T CB 0.311 69.166 68.868 -0.021 0.000 0.904 340 T HN 0.296 nan 8.240 nan 0.000 0.500 341 V N 2.446 122.352 119.914 -0.014 0.000 2.850 341 V HA 0.637 4.757 4.120 -0.000 0.000 0.315 341 V C 1.166 177.254 176.094 -0.010 0.000 1.064 341 V CA -1.082 61.219 62.300 0.001 0.000 0.979 341 V CB 1.893 33.732 31.823 0.027 0.000 1.039 341 V HN 0.788 nan 8.190 nan 0.000 0.452 342 R N 0.991 121.492 120.500 0.001 0.000 2.128 342 R HA 0.233 4.573 4.340 -0.000 0.000 0.211 342 R C -0.243 175.900 176.300 -0.261 0.000 1.067 342 R CA 0.160 56.184 56.100 -0.127 0.000 1.010 342 R CB 0.266 30.503 30.300 -0.106 0.000 0.922 342 R HN 0.721 nan 8.270 nan 0.000 0.457 343 W N -0.075 121.219 121.300 -0.009 0.000 2.632 343 W HA 0.558 5.217 4.660 -0.000 0.000 0.328 343 W C -0.587 175.943 176.519 0.019 0.000 1.044 343 W CA -0.522 56.822 57.345 -0.003 0.000 1.225 343 W CB 2.199 31.650 29.460 -0.016 0.000 1.396 343 W HN -0.165 nan 8.180 nan 0.000 0.499 344 S N 0.580 116.441 115.700 0.269 0.000 2.618 344 S HA 0.605 5.075 4.470 -0.000 0.000 0.277 344 S C -1.064 173.642 174.600 0.176 0.000 1.138 344 S CA -0.713 57.599 58.200 0.186 0.000 0.844 344 S CB 1.211 64.475 63.200 0.107 0.000 1.127 344 S HN 0.134 nan 8.310 nan 0.000 0.474 345 V N 3.299 123.291 119.914 0.129 0.000 2.572 345 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 345 V C 0.811 176.951 176.094 0.077 0.000 1.039 345 V CA -0.010 62.348 62.300 0.096 0.000 1.055 345 V CB 0.662 32.515 31.823 0.050 0.000 0.969 345 V HN 0.802 nan 8.190 nan 0.000 0.482 346 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 56.322 56.287 0.058 0.000 0.838 346 K CB 0.000 32.537 32.500 0.061 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543