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 2eg7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS 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 -0.057 0.000 1.055 4 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 4 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 5 Q N 1.042 120.793 119.800 -0.081 0.000 2.361 5 Q HA 0.444 4.784 4.340 -0.000 0.000 0.276 5 Q C -0.989 175.075 176.000 0.107 0.000 1.022 5 Q CA 0.035 55.844 55.803 0.010 0.000 0.898 5 Q CB 0.620 29.377 28.738 0.031 0.000 1.246 5 Q HN 0.659 nan 8.270 nan 0.000 0.410 6 V N 5.444 125.467 119.914 0.182 0.000 2.555 6 V HA 0.405 4.525 4.120 -0.000 0.000 0.302 6 V C -0.327 175.907 176.094 0.234 0.000 1.038 6 V CA -0.715 61.722 62.300 0.229 0.000 0.887 6 V CB 1.799 33.693 31.823 0.119 0.000 0.991 6 V HN 0.693 nan 8.190 nan 0.000 0.434 7 L N 4.563 125.923 121.223 0.229 0.000 2.318 7 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 7 L C -0.055 176.873 176.870 0.097 0.000 1.008 7 L CA -0.362 54.517 54.840 0.066 0.000 0.846 7 L CB 1.418 43.359 42.059 -0.198 0.000 1.220 7 L HN 0.592 nan 8.230 nan 0.000 0.423 8 K N 5.666 126.119 120.400 0.089 0.000 2.248 8 K HA 0.614 4.934 4.320 -0.000 0.000 0.281 8 K C -0.708 175.985 176.600 0.155 0.000 1.054 8 K CA -0.434 55.917 56.287 0.107 0.000 0.903 8 K CB 0.931 33.454 32.500 0.038 0.000 1.077 8 K HN 0.591 nan 8.250 nan 0.000 0.474 9 I N 0.028 120.714 120.570 0.193 0.000 2.892 9 I HA 0.522 4.692 4.170 -0.000 0.000 0.306 9 I C -0.500 175.729 176.117 0.185 0.000 1.078 9 I CA -1.525 59.873 61.300 0.163 0.000 1.032 9 I CB 1.826 39.843 38.000 0.030 0.000 1.229 9 I HN 0.428 nan 8.210 nan 0.000 0.435 10 R N 1.843 122.357 120.500 0.024 0.000 2.679 10 R HA 0.188 4.528 4.340 -0.000 0.000 0.268 10 R C 0.106 176.285 176.300 -0.201 0.000 1.044 10 R CA -0.413 55.499 56.100 -0.312 0.000 1.105 10 R CB 0.319 30.412 30.300 -0.345 0.000 0.989 10 R HN 0.555 nan 8.270 nan 0.000 0.447 11 R N 3.537 123.895 120.500 -0.237 0.000 2.502 11 R HA -0.003 4.337 4.340 -0.000 0.000 0.292 11 R C -1.953 174.266 176.300 -0.135 0.000 0.998 11 R CA -0.873 55.131 56.100 -0.159 0.000 1.056 11 R CB 0.343 30.558 30.300 -0.142 0.000 0.939 11 R HN 0.388 nan 8.270 nan 0.000 0.411 12 P HA 0.141 nan 4.420 nan 0.000 0.277 12 P C -1.179 176.161 177.300 0.068 0.000 1.271 12 P CA -0.156 62.910 63.100 -0.057 0.000 0.795 12 P CB 0.912 32.555 31.700 -0.096 0.000 1.101 13 D N -0.712 119.747 120.400 0.099 0.000 2.601 13 D HA 0.220 4.860 4.640 -0.000 0.000 0.230 13 D C -1.104 174.993 176.300 -0.338 0.000 1.106 13 D CA -0.006 53.900 54.000 -0.157 0.000 0.873 13 D CB 1.859 42.304 40.800 -0.592 0.000 1.515 13 D HN 0.296 nan 8.370 nan 0.000 0.468 14 D N 0.695 120.715 120.400 -0.632 0.000 2.427 14 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 14 D C -0.181 175.771 176.300 -0.579 0.000 1.076 14 D CA -0.537 53.098 54.000 -0.609 0.000 0.849 14 D CB 0.403 40.760 40.800 -0.738 0.000 1.052 14 D HN 0.357 nan 8.370 nan 0.000 0.515 15 W N 2.013 123.297 121.300 -0.028 0.000 3.345 15 W HA 0.145 4.805 4.660 -0.000 0.000 0.282 15 W C 0.594 177.195 176.519 0.137 0.000 1.302 15 W CA -0.347 57.023 57.345 0.042 0.000 1.724 15 W CB -0.081 29.502 29.460 0.206 0.000 1.104 15 W HN 0.505 nan 8.180 nan 0.000 0.694 16 H N 0.027 119.145 119.070 0.082 0.000 3.287 16 H HA 0.382 4.938 4.556 -0.000 0.000 0.329 16 H C -1.712 173.604 175.328 -0.021 0.000 1.130 16 H CA -0.861 55.216 56.048 0.048 0.000 1.593 16 H CB 0.467 30.289 29.762 0.101 0.000 1.916 16 H HN -0.107 nan 8.280 nan 0.000 0.503 17 L N 4.471 125.714 121.223 0.034 0.000 2.422 17 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 17 L C -1.515 175.268 176.870 -0.146 0.000 0.984 17 L CA -0.483 54.370 54.840 0.022 0.000 0.819 17 L CB 1.801 43.855 42.059 -0.010 0.000 1.330 17 L HN 0.678 nan 8.230 nan 0.000 0.410 18 H N 6.553 125.748 119.070 0.209 0.000 2.541 18 H HA 0.396 4.952 4.556 -0.000 0.000 0.316 18 H C 0.137 175.568 175.328 0.172 0.000 1.043 18 H CA -0.311 55.855 56.048 0.196 0.000 1.232 18 H CB 1.993 31.866 29.762 0.185 0.000 1.406 18 H HN 0.647 nan 8.280 nan 0.000 0.469 19 L N 2.191 123.579 121.223 0.275 0.000 2.590 19 L HA 0.060 4.400 4.340 -0.000 0.000 0.227 19 L C 0.769 177.778 176.870 0.232 0.000 1.099 19 L CA 0.009 54.986 54.840 0.228 0.000 0.872 19 L CB 0.161 42.328 42.059 0.179 0.000 1.088 19 L HN 0.514 nan 8.230 nan 0.000 0.479 20 R N 0.420 121.075 120.500 0.258 0.000 3.952 20 R HA -0.215 4.124 4.340 -0.000 0.000 0.406 20 R C -0.340 176.083 176.300 0.206 0.000 0.241 20 R CA 1.372 57.568 56.100 0.161 0.000 1.300 20 R CB -1.366 28.968 30.300 0.058 0.000 1.045 20 R HN 0.248 nan 8.270 nan 0.000 0.542 21 D N -1.587 118.888 120.400 0.125 0.000 2.713 21 D HA 0.509 5.149 4.640 -0.000 0.000 0.306 21 D C 0.618 176.971 176.300 0.089 0.000 1.299 21 D CA 1.330 55.412 54.000 0.136 0.000 0.823 21 D CB 0.967 41.780 40.800 0.022 0.000 1.353 21 D HN 0.781 nan 8.370 nan 0.000 0.447 22 G N 0.947 109.799 108.800 0.086 0.000 2.596 22 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.295 22 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.295 22 G C 0.704 175.638 174.900 0.057 0.000 1.240 22 G CA 0.894 46.030 45.100 0.060 0.000 0.985 22 G HN 0.574 nan 8.290 nan 0.000 0.555 23 D N -0.200 120.226 120.400 0.042 0.000 2.178 23 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 23 D C 2.434 178.754 176.300 0.033 0.000 0.974 23 D CA 1.712 55.734 54.000 0.037 0.000 0.841 23 D CB -0.198 40.620 40.800 0.030 0.000 0.953 23 D HN 0.362 nan 8.370 nan 0.000 0.478 24 M N 0.512 120.127 119.600 0.026 0.000 2.099 24 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 24 M C 1.967 178.281 176.300 0.024 0.000 1.067 24 M CA 1.128 56.428 55.300 0.001 0.000 1.124 24 M CB -0.456 32.131 32.600 -0.022 0.000 1.353 24 M HN 0.059 nan 8.290 nan 0.000 0.410 25 L N 0.170 121.432 121.223 0.065 0.000 2.010 25 L HA -0.357 3.983 4.340 -0.000 0.000 0.219 25 L C 2.110 179.030 176.870 0.082 0.000 1.077 25 L CA 2.059 56.959 54.840 0.100 0.000 0.773 25 L CB -0.520 41.628 42.059 0.149 0.000 0.892 25 L HN 0.366 nan 8.230 nan 0.000 0.436 26 K N -1.062 119.379 120.400 0.068 0.000 2.103 26 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 26 K C 1.878 178.519 176.600 0.068 0.000 1.048 26 K CA 2.012 58.333 56.287 0.057 0.000 0.930 26 K CB -0.310 32.217 32.500 0.046 0.000 0.716 26 K HN 0.464 nan 8.250 nan 0.000 0.444 27 T N 0.602 115.202 114.554 0.077 0.000 2.896 27 T HA -0.071 4.278 4.350 -0.000 0.000 0.263 27 T C 1.980 176.820 174.700 0.233 0.000 1.050 27 T CA 1.420 63.593 62.100 0.121 0.000 1.140 27 T CB 0.041 68.950 68.868 0.068 0.000 0.877 27 T HN 0.217 nan 8.240 nan 0.000 0.457 28 V N -0.762 119.260 119.914 0.181 0.000 3.307 28 V HA 0.148 4.268 4.120 -0.000 0.000 0.253 28 V C 2.281 178.569 176.094 0.324 0.000 1.149 28 V CA 0.292 62.785 62.300 0.322 0.000 1.112 28 V CB -0.908 30.980 31.823 0.108 0.000 0.777 28 V HN 0.220 nan 8.190 nan 0.000 0.464 29 V N 1.308 121.317 119.914 0.158 0.000 2.250 29 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 29 V C 0.512 176.609 176.094 0.004 0.000 1.060 29 V CA 3.299 65.623 62.300 0.041 0.000 1.030 29 V CB -1.887 29.942 31.823 0.010 0.000 0.643 29 V HN 0.500 nan 8.190 nan 0.000 0.445 30 P HA -0.174 nan 4.420 nan 0.000 0.218 30 P C 1.246 178.506 177.300 -0.067 0.000 1.146 30 P CA 1.540 64.622 63.100 -0.030 0.000 0.813 30 P CB -0.142 31.479 31.700 -0.131 0.000 0.778 31 Y N -1.434 118.925 120.300 0.100 0.000 2.373 31 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 31 Y C 2.374 178.316 175.900 0.070 0.000 1.129 31 Y CA 1.378 59.539 58.100 0.102 0.000 1.226 31 Y CB -1.063 37.493 38.460 0.159 0.000 1.000 31 Y HN -0.043 nan 8.280 nan 0.000 0.549 32 T N -1.393 113.231 114.554 0.117 0.000 2.953 32 T HA -0.107 4.243 4.350 -0.000 0.000 0.247 32 T C 2.106 176.717 174.700 -0.147 0.000 1.029 32 T CA 1.317 63.428 62.100 0.017 0.000 1.144 32 T CB -0.339 68.419 68.868 -0.184 0.000 0.870 32 T HN 0.426 nan 8.240 nan 0.000 0.446 33 S N 2.401 117.884 115.700 -0.362 0.000 2.453 33 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 33 S C 1.922 176.387 174.600 -0.225 0.000 1.005 33 S CA 1.093 59.086 58.200 -0.346 0.000 0.949 33 S CB -0.485 62.629 63.200 -0.143 0.000 0.774 33 S HN 0.796 nan 8.310 nan 0.000 0.510 34 E N 1.084 121.077 120.200 -0.345 0.000 2.274 34 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 34 E C 1.758 178.149 176.600 -0.349 0.000 0.996 34 E CA 0.972 56.966 56.400 -0.677 0.000 0.840 34 E CB -0.323 29.137 29.700 -0.399 0.000 0.772 34 E HN 0.660 nan 8.360 nan 0.000 0.491 35 I N -0.960 119.482 120.570 -0.214 0.000 3.443 35 I HA 0.091 4.261 4.170 -0.000 0.000 0.277 35 I C 0.264 176.176 176.117 -0.341 0.000 1.169 35 I CA -0.222 60.892 61.300 -0.309 0.000 1.419 35 I CB 0.272 38.002 38.000 -0.450 0.000 1.331 35 I HN -0.057 nan 8.210 nan 0.000 0.458 36 Y N 0.858 121.131 120.300 -0.045 0.000 2.334 36 Y HA 0.431 4.980 4.550 -0.000 0.000 0.328 36 Y C 1.363 177.313 175.900 0.083 0.000 1.130 36 Y CA -0.372 57.722 58.100 -0.009 0.000 1.163 36 Y CB 1.131 39.583 38.460 -0.014 0.000 1.207 36 Y HN -0.086 nan 8.280 nan 0.000 0.471 37 G N 2.114 110.995 108.800 0.136 0.000 2.396 37 G HA2 0.028 3.988 3.960 -0.000 0.000 0.214 37 G HA3 0.028 3.988 3.960 -0.000 0.000 0.214 37 G C 0.301 175.187 174.900 -0.023 0.000 1.166 37 G CA 0.151 45.282 45.100 0.052 0.000 0.793 37 G HN 0.495 nan 8.290 nan 0.000 0.533 38 R N -1.063 119.367 120.500 -0.117 0.000 2.771 38 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 38 R C -1.314 174.784 176.300 -0.338 0.000 0.987 38 R CA -0.452 55.431 56.100 -0.361 0.000 0.908 38 R CB 2.361 32.371 30.300 -0.483 0.000 1.213 38 R HN 0.222 nan 8.270 nan 0.000 0.468 39 A N 2.355 124.979 122.820 -0.327 0.000 2.486 39 A HA 0.519 4.839 4.320 -0.000 0.000 0.300 39 A C -0.974 176.433 177.584 -0.295 0.000 1.048 39 A CA -0.714 51.145 52.037 -0.296 0.000 0.696 39 A CB 1.172 20.189 19.000 0.029 0.000 1.278 39 A HN 0.502 nan 8.150 nan 0.000 0.405 40 I N 2.733 123.131 120.570 -0.288 0.000 2.436 40 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 40 I C -0.180 175.887 176.117 -0.085 0.000 1.083 40 I CA 0.172 61.396 61.300 -0.128 0.000 1.372 40 I CB 0.691 38.689 38.000 -0.003 0.000 1.408 40 I HN 0.288 nan 8.210 nan 0.000 0.516 41 V N 7.683 127.571 119.914 -0.043 0.000 2.333 41 V HA 0.268 4.387 4.120 -0.000 0.000 0.274 41 V C 0.696 176.812 176.094 0.036 0.000 1.028 41 V CA -0.748 61.552 62.300 -0.001 0.000 0.851 41 V CB 1.181 33.002 31.823 -0.004 0.000 1.000 41 V HN 0.569 nan 8.190 nan 0.000 0.456 42 M N 7.608 127.176 119.600 -0.054 0.000 2.226 42 M HA 0.286 4.766 4.480 -0.000 0.000 0.324 42 M C -1.508 174.917 176.300 0.208 0.000 1.112 42 M CA -2.254 53.024 55.300 -0.038 0.000 1.176 42 M CB 0.565 32.965 32.600 -0.333 0.000 1.430 42 M HN 0.319 nan 8.290 nan 0.000 0.462 43 P HA 0.093 nan 4.420 nan 0.000 0.274 43 P C -0.276 177.251 177.300 0.378 0.000 1.352 43 P CA 0.150 63.438 63.100 0.312 0.000 0.947 43 P CB -0.203 31.666 31.700 0.281 0.000 1.437 44 N N 1.367 120.303 118.700 0.392 0.000 3.091 44 N HA 0.051 4.790 4.740 -0.000 0.000 0.301 44 N C 0.055 175.646 175.510 0.135 0.000 1.325 44 N CA -0.058 53.191 53.050 0.331 0.000 1.143 44 N CB -0.839 37.745 38.487 0.162 0.000 1.450 44 N HN 0.147 nan 8.380 nan 0.000 0.542 45 L N -0.306 120.941 121.223 0.040 0.000 2.479 45 L HA 0.509 4.848 4.340 -0.000 0.000 0.248 45 L C 0.578 177.405 176.870 -0.072 0.000 1.205 45 L CA -1.019 53.783 54.840 -0.063 0.000 0.817 45 L CB 0.400 42.338 42.059 -0.202 0.000 1.162 45 L HN 0.272 nan 8.230 nan 0.000 0.486 46 A N 1.494 124.275 122.820 -0.065 0.000 2.360 46 A HA 0.615 4.935 4.320 -0.000 0.000 0.309 46 A C -2.061 175.496 177.584 -0.045 0.000 1.311 46 A CA -1.088 50.925 52.037 -0.040 0.000 0.805 46 A CB -0.238 18.759 19.000 -0.005 0.000 1.144 46 A HN 0.538 nan 8.150 nan 0.000 0.486 47 P HA 0.445 nan 4.420 nan 0.000 0.274 47 P C -2.869 174.306 177.300 -0.208 0.000 1.237 47 P CA -1.217 61.791 63.100 -0.154 0.000 0.793 47 P CB 0.324 31.922 31.700 -0.169 0.000 0.977 48 P HA 0.007 nan 4.420 nan 0.000 0.272 48 P C -0.362 176.857 177.300 -0.135 0.000 1.230 48 P CA -0.105 62.833 63.100 -0.269 0.000 0.788 48 P CB 0.438 31.726 31.700 -0.688 0.000 0.949 49 V N 2.446 122.370 119.914 0.018 0.000 2.338 49 V HA 0.109 4.229 4.120 -0.000 0.000 0.255 49 V C 1.540 177.716 176.094 0.136 0.000 1.082 49 V CA 0.716 63.075 62.300 0.098 0.000 0.951 49 V CB -0.479 31.454 31.823 0.184 0.000 1.102 49 V HN 0.815 nan 8.190 nan 0.000 0.489 50 T N -0.596 114.016 114.554 0.096 0.000 3.043 50 T HA 0.188 4.538 4.350 -0.000 0.000 0.272 50 T C 0.483 175.288 174.700 0.175 0.000 0.990 50 T CA 0.318 62.471 62.100 0.088 0.000 0.897 50 T CB 0.326 69.194 68.868 -0.000 0.000 1.111 50 T HN 0.646 nan 8.240 nan 0.000 0.529 51 T N -1.315 113.391 114.554 0.254 0.000 2.906 51 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 51 T C 1.154 176.022 174.700 0.280 0.000 1.061 51 T CA -0.552 61.702 62.100 0.256 0.000 1.000 51 T CB 1.807 70.748 68.868 0.120 0.000 1.103 51 T HN -0.180 nan 8.240 nan 0.000 0.486 52 V N 1.062 121.036 119.914 0.099 0.000 2.332 52 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 52 V C 2.770 178.817 176.094 -0.078 0.000 1.055 52 V CA 2.425 64.611 62.300 -0.189 0.000 1.038 52 V CB -0.943 30.763 31.823 -0.196 0.000 0.651 52 V HN 1.095 nan 8.190 nan 0.000 0.450 53 E N 0.389 120.585 120.200 -0.007 0.000 2.058 53 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 53 E C 2.222 178.845 176.600 0.038 0.000 0.997 53 E CA 1.644 58.049 56.400 0.008 0.000 0.801 53 E CB -0.316 29.395 29.700 0.017 0.000 0.746 53 E HN 0.560 nan 8.360 nan 0.000 0.450 54 A N 1.089 123.951 122.820 0.069 0.000 1.877 54 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 54 A C 2.440 180.111 177.584 0.145 0.000 1.186 54 A CA 1.992 54.084 52.037 0.091 0.000 0.620 54 A CB -0.962 18.090 19.000 0.086 0.000 0.822 54 A HN 0.444 nan 8.150 nan 0.000 0.443 55 A N -0.672 122.253 122.820 0.174 0.000 1.933 55 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 55 A C 2.230 179.883 177.584 0.115 0.000 1.175 55 A CA 1.812 53.979 52.037 0.217 0.000 0.628 55 A CB -0.870 18.258 19.000 0.213 0.000 0.814 55 A HN 0.389 nan 8.150 nan 0.000 0.444 56 V N -0.315 119.618 119.914 0.031 0.000 2.307 56 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 56 V C 3.048 179.171 176.094 0.047 0.000 1.045 56 V CA 1.922 64.226 62.300 0.007 0.000 1.024 56 V CB -1.147 30.660 31.823 -0.026 0.000 0.651 56 V HN 0.614 nan 8.190 nan 0.000 0.449 57 A N -0.999 121.866 122.820 0.075 0.000 1.898 57 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 57 A C 2.205 179.886 177.584 0.163 0.000 1.181 57 A CA 1.896 53.988 52.037 0.092 0.000 0.620 57 A CB -0.745 18.303 19.000 0.080 0.000 0.819 57 A HN 0.586 nan 8.150 nan 0.000 0.442 58 Y N 0.651 120.976 120.300 0.041 0.000 2.145 58 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 58 Y C 2.450 178.383 175.900 0.055 0.000 1.145 58 Y CA 1.849 59.983 58.100 0.056 0.000 1.148 58 Y CB -0.750 37.756 38.460 0.077 0.000 0.981 58 Y HN 0.372 nan 8.280 nan 0.000 0.507 59 R N -0.123 120.380 120.500 0.004 0.000 2.096 59 R HA -0.291 4.049 4.340 -0.000 0.000 0.240 59 R C 2.350 178.618 176.300 -0.053 0.000 1.139 59 R CA 2.157 58.197 56.100 -0.099 0.000 0.952 59 R CB -0.359 29.907 30.300 -0.057 0.000 0.854 59 R HN 0.343 nan 8.270 nan 0.000 0.436 60 Q N 0.440 120.241 119.800 0.002 0.000 2.119 60 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 60 Q C 1.918 177.934 176.000 0.028 0.000 0.972 60 Q CA 1.714 57.524 55.803 0.012 0.000 0.847 60 Q CB -0.008 28.743 28.738 0.021 0.000 0.903 60 Q HN 0.334 nan 8.270 nan 0.000 0.433 61 R N -0.356 120.180 120.500 0.059 0.000 2.096 61 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 61 R C 2.333 178.665 176.300 0.053 0.000 1.127 61 R CA 1.519 57.668 56.100 0.082 0.000 0.968 61 R CB -0.487 29.911 30.300 0.163 0.000 0.861 61 R HN 0.347 nan 8.270 nan 0.000 0.440 62 I N 1.055 121.621 120.570 -0.006 0.000 2.099 62 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 62 I C 2.350 178.497 176.117 0.051 0.000 1.066 62 I CA 1.476 62.771 61.300 -0.009 0.000 1.324 62 I CB -0.406 37.532 38.000 -0.104 0.000 1.037 62 I HN 0.119 nan 8.210 nan 0.000 0.401 63 L N 0.308 121.552 121.223 0.034 0.000 2.043 63 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 63 L C 2.141 179.033 176.870 0.037 0.000 1.075 63 L CA 1.290 56.157 54.840 0.045 0.000 0.752 63 L CB -0.846 41.219 42.059 0.010 0.000 0.891 63 L HN 0.307 nan 8.230 nan 0.000 0.432 64 D N 0.182 120.599 120.400 0.029 0.000 2.182 64 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 64 D C 1.961 178.272 176.300 0.019 0.000 0.986 64 D CA 1.496 55.509 54.000 0.022 0.000 0.847 64 D CB 0.066 40.883 40.800 0.027 0.000 0.942 64 D HN 0.365 nan 8.370 nan 0.000 0.467 65 A N 0.057 122.894 122.820 0.029 0.000 2.308 65 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 65 A C 0.797 178.382 177.584 0.002 0.000 1.216 65 A CA -0.168 51.881 52.037 0.020 0.000 0.864 65 A CB 0.436 19.459 19.000 0.038 0.000 0.902 65 A HN 0.003 nan 8.150 nan 0.000 0.499 66 V N 2.739 122.662 119.914 0.016 0.000 2.427 66 V HA 0.177 4.297 4.120 -0.000 0.000 0.268 66 V C -2.165 173.866 176.094 -0.105 0.000 1.046 66 V CA -1.348 60.955 62.300 0.004 0.000 0.970 66 V CB 0.702 32.596 31.823 0.118 0.000 1.001 66 V HN 0.284 nan 8.190 nan 0.000 0.476 67 P HA 0.163 nan 4.420 nan 0.000 0.268 67 P C -0.248 176.832 177.300 -0.366 0.000 1.208 67 P CA -0.109 62.756 63.100 -0.391 0.000 0.777 67 P CB 0.458 31.771 31.700 -0.645 0.000 0.875 68 A N 2.249 124.946 122.820 -0.205 0.000 2.546 68 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 68 A C 1.518 179.060 177.584 -0.069 0.000 1.063 68 A CA 0.868 52.843 52.037 -0.102 0.000 0.757 68 A CB -1.330 17.636 19.000 -0.058 0.000 0.991 68 A HN 0.873 nan 8.150 nan 0.000 0.503 69 G N 1.530 110.338 108.800 0.012 0.000 2.254 69 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 69 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 69 G C 0.199 175.214 174.900 0.191 0.000 1.003 69 G CA 0.325 45.477 45.100 0.088 0.000 0.622 69 G HN 1.051 nan 8.290 nan 0.000 0.507 70 H N 1.114 120.196 119.070 0.021 0.000 2.722 70 H HA 0.379 4.935 4.556 -0.000 0.000 0.328 70 H C -0.568 174.801 175.328 0.069 0.000 1.067 70 H CA 0.116 56.188 56.048 0.039 0.000 1.447 70 H CB 1.200 30.983 29.762 0.036 0.000 1.469 70 H HN 0.235 nan 8.280 nan 0.000 0.544 71 D N 4.306 124.805 120.400 0.165 0.000 2.500 71 D HA 0.115 4.755 4.640 -0.000 0.000 0.219 71 D C -1.298 175.096 176.300 0.156 0.000 1.137 71 D CA -0.372 53.693 54.000 0.108 0.000 0.946 71 D CB -0.215 40.610 40.800 0.041 0.000 1.022 71 D HN 0.211 nan 8.370 nan 0.000 0.518 72 F N 2.374 122.330 119.950 0.011 0.000 2.529 72 F HA 0.525 5.052 4.527 -0.000 0.000 0.320 72 F C -1.109 174.669 175.800 -0.036 0.000 1.118 72 F CA -0.667 57.328 58.000 -0.009 0.000 0.915 72 F CB 2.141 41.159 39.000 0.030 0.000 1.161 72 F HN 0.009 nan 8.300 nan 0.000 0.445 73 T N 7.774 121.738 114.554 -0.983 0.000 2.815 73 T HA 0.397 4.747 4.350 -0.000 0.000 0.289 73 T C -2.895 171.148 174.700 -1.096 0.000 1.000 73 T CA -1.300 60.308 62.100 -0.819 0.000 0.958 73 T CB 1.545 70.164 68.868 -0.416 0.000 0.944 73 T HN 0.314 nan 8.240 nan 0.000 0.442 74 P HA 0.345 nan 4.420 nan 0.000 0.286 74 P C -0.852 176.267 177.300 -0.303 0.000 1.269 74 P CA -0.533 62.259 63.100 -0.513 0.000 0.787 74 P CB 0.872 32.428 31.700 -0.239 0.000 0.920 75 L N 4.290 125.371 121.223 -0.237 0.000 2.262 75 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 75 L C 0.737 177.596 176.870 -0.018 0.000 1.035 75 L CA -0.670 54.094 54.840 -0.126 0.000 0.820 75 L CB 0.661 42.628 42.059 -0.154 0.000 1.204 75 L HN 0.200 nan 8.230 nan 0.000 0.424 76 M N 2.431 122.066 119.600 0.059 0.000 2.291 76 M HA 0.429 4.909 4.480 -0.000 0.000 0.324 76 M C 0.377 176.840 176.300 0.271 0.000 1.148 76 M CA -0.290 55.111 55.300 0.167 0.000 1.104 76 M CB 1.169 33.892 32.600 0.205 0.000 1.483 76 M HN 0.559 nan 8.290 nan 0.000 0.467 77 T N -1.927 112.787 114.554 0.267 0.000 2.906 77 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 77 T C -0.785 173.887 174.700 -0.046 0.000 1.061 77 T CA -0.892 61.283 62.100 0.127 0.000 1.000 77 T CB 1.886 70.781 68.868 0.045 0.000 1.103 77 T HN 0.775 nan 8.240 nan 0.000 0.486 78 C N 3.005 122.005 119.300 -0.500 0.000 2.295 78 C HA 0.539 4.999 4.460 -0.000 0.000 0.331 78 C C -0.034 174.844 174.990 -0.187 0.000 1.280 78 C CA -0.899 57.713 59.018 -0.678 0.000 1.746 78 C CB -1.176 25.742 27.740 -1.371 0.000 2.328 78 C HN 0.945 nan 8.230 nan 0.000 0.521 79 Y N 6.575 126.810 120.300 -0.108 0.000 2.587 79 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 79 Y C 0.433 176.319 175.900 -0.023 0.000 1.061 79 Y CA -0.079 58.030 58.100 0.016 0.000 1.370 79 Y CB 0.328 38.820 38.460 0.053 0.000 1.163 79 Y HN 0.609 nan 8.280 nan 0.000 0.527 80 L N 6.548 127.864 121.223 0.155 0.000 2.455 80 L HA 0.171 4.510 4.340 -0.000 0.000 0.272 80 L C 0.412 177.444 176.870 0.270 0.000 1.174 80 L CA 0.201 55.122 54.840 0.134 0.000 0.869 80 L CB 0.320 42.400 42.059 0.034 0.000 1.130 80 L HN 0.693 nan 8.230 nan 0.000 0.474 81 T N -2.500 112.150 114.554 0.160 0.000 2.896 81 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 81 T C 0.350 175.099 174.700 0.080 0.000 1.108 81 T CA -0.866 61.311 62.100 0.129 0.000 1.004 81 T CB 1.852 70.761 68.868 0.069 0.000 1.159 81 T HN 0.421 nan 8.240 nan 0.000 0.499 82 D N 1.138 121.582 120.400 0.072 0.000 2.190 82 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 82 D C 2.134 178.459 176.300 0.041 0.000 0.992 82 D CA 2.154 56.186 54.000 0.052 0.000 0.854 82 D CB -0.086 40.743 40.800 0.049 0.000 0.936 82 D HN 0.704 nan 8.370 nan 0.000 0.462 83 S N -0.622 115.102 115.700 0.040 0.000 2.548 83 S HA 0.050 4.520 4.470 -0.000 0.000 0.215 83 S C 0.739 175.359 174.600 0.033 0.000 0.976 83 S CA -0.540 57.680 58.200 0.032 0.000 0.908 83 S CB -0.127 63.090 63.200 0.028 0.000 0.781 83 S HN 0.117 nan 8.310 nan 0.000 0.519 84 L N 3.740 124.986 121.223 0.038 0.000 2.559 84 L HA 0.265 4.605 4.340 -0.000 0.000 0.274 84 L C -0.126 176.769 176.870 0.042 0.000 1.205 84 L CA 0.299 55.164 54.840 0.042 0.000 0.907 84 L CB -0.056 42.028 42.059 0.042 0.000 1.153 84 L HN 0.118 nan 8.230 nan 0.000 0.490 85 D N 7.192 127.621 120.400 0.049 0.000 2.371 85 D HA 0.141 4.781 4.640 -0.000 0.000 0.256 85 D C -1.781 174.551 176.300 0.054 0.000 1.193 85 D CA -1.867 52.162 54.000 0.047 0.000 0.881 85 D CB 1.599 42.429 40.800 0.051 0.000 1.143 85 D HN 0.400 nan 8.370 nan 0.000 0.473 86 P HA -0.086 nan 4.420 nan 0.000 0.221 86 P C 0.733 178.068 177.300 0.058 0.000 1.145 86 P CA 0.678 63.802 63.100 0.040 0.000 0.795 86 P CB 0.344 32.059 31.700 0.024 0.000 0.775 87 N N -0.403 118.332 118.700 0.058 0.000 2.270 87 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 87 N C 1.728 177.292 175.510 0.090 0.000 1.016 87 N CA 0.958 54.047 53.050 0.066 0.000 0.870 87 N CB -0.539 37.978 38.487 0.050 0.000 0.979 87 N HN 0.226 nan 8.380 nan 0.000 0.431 88 E N 0.764 121.026 120.200 0.102 0.000 2.072 88 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 88 E C 1.822 178.562 176.600 0.234 0.000 0.985 88 E CA 0.489 56.973 56.400 0.140 0.000 0.801 88 E CB -0.281 29.500 29.700 0.135 0.000 0.750 88 E HN 0.156 nan 8.360 nan 0.000 0.452 89 L N 1.095 122.454 121.223 0.227 0.000 2.046 89 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 89 L C 2.254 179.309 176.870 0.308 0.000 1.077 89 L CA 2.137 57.154 54.840 0.295 0.000 0.747 89 L CB -0.552 41.572 42.059 0.107 0.000 0.896 89 L HN 0.267 nan 8.230 nan 0.000 0.432 90 E N -0.625 119.691 120.200 0.194 0.000 2.072 90 E HA -0.291 4.059 4.350 -0.000 0.000 0.191 90 E C 2.415 179.144 176.600 0.215 0.000 0.985 90 E CA 1.035 57.556 56.400 0.201 0.000 0.801 90 E CB -0.118 29.657 29.700 0.125 0.000 0.750 90 E HN 0.449 nan 8.360 nan 0.000 0.452 91 R N -0.219 120.370 120.500 0.147 0.000 2.091 91 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 91 R C 2.337 178.668 176.300 0.052 0.000 1.136 91 R CA 1.758 57.909 56.100 0.084 0.000 0.959 91 R CB -0.559 29.773 30.300 0.052 0.000 0.856 91 R HN 0.240 nan 8.270 nan 0.000 0.437 92 G N -0.064 108.773 108.800 0.062 0.000 2.422 92 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 92 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 92 G C 1.215 176.137 174.900 0.036 0.000 1.146 92 G CA 0.532 45.525 45.100 -0.178 0.000 0.769 92 G HN 0.379 nan 8.290 nan 0.000 0.547 93 F N 2.384 122.409 119.950 0.125 0.000 2.075 93 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 93 F C 2.427 178.253 175.800 0.043 0.000 1.113 93 F CA 1.635 59.708 58.000 0.121 0.000 1.218 93 F CB -0.367 38.714 39.000 0.135 0.000 0.984 93 F HN 0.052 nan 8.300 nan 0.000 0.472 94 N N 0.767 119.487 118.700 0.034 0.000 2.137 94 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 94 N C 1.503 176.934 175.510 -0.131 0.000 1.017 94 N CA 1.796 54.794 53.050 -0.088 0.000 0.859 94 N CB -0.532 37.967 38.487 0.019 0.000 1.002 94 N HN 0.536 nan 8.380 nan 0.000 0.428 95 E N -0.644 119.496 120.200 -0.100 0.000 2.489 95 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 95 E C 0.739 177.260 176.600 -0.131 0.000 1.057 95 E CA 0.200 56.536 56.400 -0.108 0.000 0.866 95 E CB 0.049 29.688 29.700 -0.100 0.000 0.916 95 E HN 0.398 nan 8.360 nan 0.000 0.500 96 G N 0.988 109.691 108.800 -0.162 0.000 2.155 96 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 96 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 96 G C 0.977 175.814 174.900 -0.105 0.000 0.983 96 G CA 0.513 45.524 45.100 -0.148 0.000 0.676 96 G HN 0.249 nan 8.290 nan 0.000 0.528 97 V N -0.640 119.192 119.914 -0.138 0.000 2.331 97 V HA 0.240 4.360 4.120 -0.000 0.000 0.242 97 V C 1.440 177.491 176.094 -0.071 0.000 1.034 97 V CA 1.420 63.605 62.300 -0.192 0.000 1.027 97 V CB -0.311 31.280 31.823 -0.386 0.000 0.667 97 V HN 0.345 nan 8.190 nan 0.000 0.457 98 F N 0.423 120.434 119.950 0.101 0.000 2.404 98 F HA 0.257 4.784 4.527 -0.000 0.000 0.358 98 F C 1.451 177.388 175.800 0.229 0.000 1.120 98 F CA -0.490 57.605 58.000 0.158 0.000 1.144 98 F CB 1.375 40.489 39.000 0.190 0.000 1.133 98 F HN -0.118 nan 8.300 nan 0.000 0.495 99 T N 2.219 117.004 114.554 0.385 0.000 2.937 99 T HA 0.198 4.547 4.350 -0.000 0.000 0.260 99 T C 0.635 175.594 174.700 0.431 0.000 1.051 99 T CA 0.868 63.184 62.100 0.360 0.000 1.141 99 T CB 0.164 69.174 68.868 0.236 0.000 0.879 99 T HN 0.640 nan 8.240 nan 0.000 0.459 100 A N -0.184 122.830 122.820 0.323 0.000 2.567 100 A HA 0.900 5.220 4.320 -0.000 0.000 0.289 100 A C -1.228 176.378 177.584 0.037 0.000 1.177 100 A CA -0.428 51.726 52.037 0.195 0.000 0.694 100 A CB 0.910 20.063 19.000 0.255 0.000 1.292 100 A HN 0.370 nan 8.150 nan 0.000 0.425 104 Y N 4.404 124.608 120.300 -0.160 0.000 2.354 104 Y HA 0.645 5.194 4.550 -0.000 0.000 0.322 104 Y C -1.742 174.136 175.900 -0.037 0.000 1.253 104 Y CA -1.749 56.270 58.100 -0.135 0.000 1.272 104 Y CB 0.649 38.988 38.460 -0.202 0.000 1.255 104 Y HN 0.472 nan 8.280 nan 0.000 0.500 105 P HA 0.004 nan 4.420 nan 0.000 0.264 105 P C -1.007 176.378 177.300 0.143 0.000 1.183 105 P CA 0.115 63.285 63.100 0.117 0.000 0.763 105 P CB 0.408 32.139 31.700 0.051 0.000 0.807 106 A N 3.017 125.933 122.820 0.159 0.000 2.386 106 A HA 0.468 4.788 4.320 -0.000 0.000 0.248 106 A C 0.269 177.939 177.584 0.143 0.000 1.082 106 A CA 0.149 52.273 52.037 0.146 0.000 0.789 106 A CB -0.145 18.939 19.000 0.139 0.000 1.025 106 A HN 0.642 nan 8.150 nan 0.000 0.490 107 N N -0.447 118.326 118.700 0.122 0.000 2.600 107 N HA 0.383 5.123 4.740 -0.000 0.000 0.272 107 N C -0.008 175.547 175.510 0.074 0.000 1.095 107 N CA 0.156 53.270 53.050 0.106 0.000 0.993 107 N CB 1.366 39.907 38.487 0.089 0.000 1.603 107 N HN 0.592 nan 8.380 nan 0.000 0.526 108 A N 1.857 124.710 122.820 0.055 0.000 2.121 108 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 108 A C 1.528 179.125 177.584 0.023 0.000 1.154 108 A CA 2.022 54.078 52.037 0.031 0.000 0.679 108 A CB -0.644 18.361 19.000 0.008 0.000 0.795 108 A HN 0.823 nan 8.150 nan 0.000 0.458 109 T N -3.454 111.113 114.554 0.022 0.000 3.107 109 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 109 T C 0.579 175.283 174.700 0.007 0.000 1.096 109 T CA 0.516 62.622 62.100 0.010 0.000 1.012 109 T CB -0.534 68.336 68.868 0.003 0.000 0.977 109 T HN 0.172 nan 8.240 nan 0.000 0.527 110 T N 4.058 118.626 114.554 0.023 0.000 2.901 110 T HA 0.160 4.510 4.350 -0.000 0.000 0.301 110 T C 0.268 174.980 174.700 0.021 0.000 1.012 110 T CA -0.560 61.555 62.100 0.024 0.000 1.135 110 T CB 0.483 69.387 68.868 0.060 0.000 0.936 110 T HN 0.315 nan 8.240 nan 0.000 0.539 111 N N 1.898 120.597 118.700 -0.001 0.000 2.458 111 N HA -0.066 4.674 4.740 -0.000 0.000 0.258 111 N C 1.498 177.046 175.510 0.064 0.000 1.219 111 N CA 0.151 53.208 53.050 0.012 0.000 0.902 111 N CB 0.854 39.319 38.487 -0.037 0.000 1.076 111 N HN 0.718 nan 8.380 nan 0.000 0.455 112 S N 1.310 117.042 115.700 0.054 0.000 2.465 112 S HA -0.163 4.307 4.470 -0.000 0.000 0.241 112 S C 1.684 176.320 174.600 0.060 0.000 1.000 112 S CA 1.348 59.582 58.200 0.056 0.000 0.964 112 S CB -0.261 62.964 63.200 0.041 0.000 0.763 112 S HN 0.620 nan 8.310 nan 0.000 0.512 113 S N -0.216 115.539 115.700 0.092 0.000 2.528 113 S HA 0.147 4.617 4.470 -0.000 0.000 0.219 113 S C 1.140 175.694 174.600 -0.077 0.000 0.985 113 S CA 0.235 58.465 58.200 0.051 0.000 0.914 113 S CB -0.460 62.811 63.200 0.119 0.000 0.776 113 S HN 0.698 nan 8.310 nan 0.000 0.526 114 H N 0.267 119.267 119.070 -0.116 0.000 3.170 114 H HA 0.572 5.128 4.556 -0.000 0.000 0.264 114 H C 0.894 176.098 175.328 -0.207 0.000 1.113 114 H CA 0.263 56.174 56.048 -0.229 0.000 1.194 114 H CB 1.301 30.959 29.762 -0.173 0.000 1.553 114 H HN 0.552 nan 8.280 nan 0.000 0.538 115 G N -0.784 108.065 108.800 0.082 0.000 2.427 115 G HA2 0.365 4.325 3.960 -0.000 0.000 0.306 115 G HA3 0.365 4.325 3.960 -0.000 0.000 0.306 115 G C -1.752 173.249 174.900 0.168 0.000 1.280 115 G CA -0.568 44.658 45.100 0.210 0.000 0.837 115 G HN -0.023 nan 8.290 nan 0.000 0.482 116 V N 0.907 120.930 119.914 0.182 0.000 2.483 116 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 116 V C 1.574 177.732 176.094 0.107 0.000 1.035 116 V CA 0.423 62.801 62.300 0.130 0.000 0.896 116 V CB 1.448 33.349 31.823 0.131 0.000 0.986 116 V HN 1.160 nan 8.190 nan 0.000 0.447 117 T N 0.120 114.722 114.554 0.080 0.000 2.937 117 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 117 T C 0.639 175.381 174.700 0.070 0.000 1.051 117 T CA 0.703 62.843 62.100 0.068 0.000 1.141 117 T CB 0.103 68.999 68.868 0.047 0.000 0.879 117 T HN 0.861 nan 8.240 nan 0.000 0.459 118 S N -0.991 114.746 115.700 0.062 0.000 2.567 118 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 118 S C 0.517 175.142 174.600 0.042 0.000 1.152 118 S CA -0.498 57.734 58.200 0.054 0.000 0.835 118 S CB 1.549 64.771 63.200 0.037 0.000 1.115 118 S HN -0.107 nan 8.310 nan 0.000 0.459 119 V N 1.167 121.098 119.914 0.028 0.000 2.343 119 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 119 V C 2.444 178.540 176.094 0.004 0.000 1.051 119 V CA 2.452 64.759 62.300 0.012 0.000 1.036 119 V CB -0.907 30.904 31.823 -0.019 0.000 0.654 119 V HN 1.049 nan 8.190 nan 0.000 0.451 120 D N 0.439 120.839 120.400 -0.001 0.000 2.158 120 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 120 D C 2.035 178.339 176.300 0.005 0.000 0.995 120 D CA 1.599 55.597 54.000 -0.002 0.000 0.846 120 D CB -0.076 40.722 40.800 -0.003 0.000 0.941 120 D HN 0.432 nan 8.370 nan 0.000 0.456 121 A N -0.098 122.730 122.820 0.014 0.000 2.167 121 A HA 0.043 4.362 4.320 -0.000 0.000 0.214 121 A C 1.879 179.474 177.584 0.019 0.000 1.151 121 A CA 0.680 52.728 52.037 0.018 0.000 0.735 121 A CB -0.542 18.473 19.000 0.025 0.000 0.802 121 A HN 0.465 nan 8.150 nan 0.000 0.467 122 I N -5.630 114.951 120.570 0.018 0.000 3.762 122 I HA 0.261 4.431 4.170 -0.000 0.000 0.333 122 I C 1.216 177.336 176.117 0.005 0.000 1.566 122 I CA -0.291 61.019 61.300 0.016 0.000 1.129 122 I CB 0.281 38.296 38.000 0.025 0.000 1.218 122 I HN -0.112 nan 8.210 nan 0.000 0.456 123 M N 1.443 121.044 119.600 0.001 0.000 2.108 123 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 123 M C -0.320 175.977 176.300 -0.006 0.000 1.066 123 M CA 1.958 57.254 55.300 -0.006 0.000 1.107 123 M CB -2.046 30.550 32.600 -0.007 0.000 1.356 123 M HN 0.208 nan 8.290 nan 0.000 0.406 124 P HA -0.122 nan 4.420 nan 0.000 0.215 124 P C 2.021 179.318 177.300 -0.005 0.000 1.157 124 P CA 1.162 64.261 63.100 -0.001 0.000 0.874 124 P CB -0.114 31.589 31.700 0.006 0.000 0.790 125 V N -0.911 119.001 119.914 -0.004 0.000 2.427 125 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 125 V C 2.370 178.446 176.094 -0.029 0.000 1.051 125 V CA 1.549 63.842 62.300 -0.011 0.000 1.048 125 V CB -1.023 30.797 31.823 -0.005 0.000 0.666 125 V HN 0.041 nan 8.190 nan 0.000 0.456 126 L N -0.650 120.556 121.223 -0.027 0.000 2.056 126 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 126 L C 2.466 179.311 176.870 -0.042 0.000 1.078 126 L CA 1.579 56.397 54.840 -0.038 0.000 0.749 126 L CB -0.620 41.422 42.059 -0.029 0.000 0.901 126 L HN 0.362 nan 8.230 nan 0.000 0.433 127 E N -0.174 120.007 120.200 -0.031 0.000 2.153 127 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 127 E C 2.186 178.765 176.600 -0.036 0.000 0.988 127 E CA 0.801 57.183 56.400 -0.030 0.000 0.811 127 E CB -0.002 29.686 29.700 -0.019 0.000 0.746 127 E HN 0.224 nan 8.360 nan 0.000 0.466 128 R N 0.957 121.435 120.500 -0.037 0.000 2.062 128 R HA -0.029 4.310 4.340 -0.000 0.000 0.229 128 R C 2.094 178.346 176.300 -0.081 0.000 1.128 128 R CA 1.369 57.445 56.100 -0.040 0.000 0.960 128 R CB -0.202 30.085 30.300 -0.023 0.000 0.855 128 R HN 0.102 nan 8.270 nan 0.000 0.432 129 M N 0.250 119.785 119.600 -0.109 0.000 2.108 129 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 129 M C 2.241 178.441 176.300 -0.166 0.000 1.066 129 M CA 2.264 57.453 55.300 -0.185 0.000 1.107 129 M CB -0.492 32.007 32.600 -0.170 0.000 1.356 129 M HN 0.314 nan 8.290 nan 0.000 0.406 130 E N 0.975 121.112 120.200 -0.105 0.000 2.118 130 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 130 E C 2.025 178.582 176.600 -0.071 0.000 0.992 130 E CA 1.373 57.724 56.400 -0.082 0.000 0.804 130 E CB -0.025 29.642 29.700 -0.055 0.000 0.741 130 E HN 0.425 nan 8.360 nan 0.000 0.458 131 K N 0.845 121.209 120.400 -0.060 0.000 2.057 131 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 131 K C 2.279 178.862 176.600 -0.029 0.000 1.050 131 K CA 1.586 57.852 56.287 -0.036 0.000 0.935 131 K CB -0.244 32.242 32.500 -0.022 0.000 0.715 131 K HN 0.401 nan 8.250 nan 0.000 0.439 132 I N -3.023 117.514 120.570 -0.056 0.000 3.684 132 I HA 0.245 4.415 4.170 -0.000 0.000 0.304 132 I C 0.638 176.740 176.117 -0.026 0.000 1.278 132 I CA 0.588 61.882 61.300 -0.009 0.000 1.272 132 I CB -0.029 37.978 38.000 0.011 0.000 1.029 132 I HN 0.268 nan 8.210 nan 0.000 0.458 133 G N 2.705 111.439 108.800 -0.110 0.000 2.225 133 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 133 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 133 G C 0.023 174.799 174.900 -0.206 0.000 1.060 133 G CA 0.483 45.521 45.100 -0.103 0.000 0.833 133 G HN 0.607 nan 8.290 nan 0.000 0.498 134 M N 1.522 120.836 119.600 -0.477 0.000 2.144 134 M HA 0.481 4.961 4.480 -0.000 0.000 0.356 134 M C -1.980 174.151 176.300 -0.282 0.000 1.217 134 M CA -2.273 52.640 55.300 -0.646 0.000 1.087 134 M CB 1.280 33.256 32.600 -1.042 0.000 1.609 134 M HN 0.018 nan 8.290 nan 0.000 0.467 135 P HA 0.133 nan 4.420 nan 0.000 0.275 135 P C -1.331 175.926 177.300 -0.073 0.000 1.227 135 P CA -0.400 62.626 63.100 -0.123 0.000 0.781 135 P CB 0.701 32.288 31.700 -0.189 0.000 0.906 136 L N 4.269 125.460 121.223 -0.052 0.000 2.272 136 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 136 L C -0.806 176.045 176.870 -0.032 0.000 1.032 136 L CA -0.376 54.433 54.840 -0.051 0.000 0.810 136 L CB 0.349 42.377 42.059 -0.051 0.000 1.205 136 L HN 0.193 nan 8.230 nan 0.000 0.422 137 L N 6.083 127.271 121.223 -0.060 0.000 2.295 137 L HA 0.614 4.954 4.340 -0.000 0.000 0.285 137 L C -0.772 176.001 176.870 -0.162 0.000 1.035 137 L CA -0.929 53.864 54.840 -0.079 0.000 0.806 137 L CB 1.656 43.670 42.059 -0.075 0.000 1.214 137 L HN 0.303 nan 8.230 nan 0.000 0.426 138 V N 1.742 121.559 119.914 -0.163 0.000 2.376 138 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 138 V C -0.292 175.649 176.094 -0.256 0.000 1.015 138 V CA -0.593 61.580 62.300 -0.213 0.000 0.834 138 V CB 1.379 33.081 31.823 -0.202 0.000 1.001 138 V HN 0.693 nan 8.190 nan 0.000 0.428 139 H N 3.865 122.717 119.070 -0.364 0.000 3.157 139 H HA 0.408 4.964 4.556 -0.000 0.000 0.260 139 H C 0.874 175.906 175.328 -0.493 0.000 1.232 139 H CA 0.058 55.965 56.048 -0.235 0.000 1.488 139 H CB 0.617 30.335 29.762 -0.074 0.000 1.548 139 H HN 0.778 nan 8.280 nan 0.000 0.487 140 G N 5.302 113.739 108.800 -0.604 0.000 3.161 140 G HA2 0.167 4.127 3.960 -0.000 0.000 0.293 140 G HA3 0.167 4.127 3.960 -0.000 0.000 0.293 140 G C -0.641 173.769 174.900 -0.817 0.000 0.893 140 G CA -0.467 43.704 45.100 -1.549 0.000 1.756 140 G HN 0.706 nan 8.290 nan 0.000 0.549 141 E N 0.278 120.175 120.200 -0.505 0.000 2.331 141 E HA 0.360 4.710 4.350 -0.000 0.000 0.275 141 E C -0.624 176.067 176.600 0.151 0.000 0.895 141 E CA -0.944 55.451 56.400 -0.009 0.000 0.753 141 E CB 2.996 32.768 29.700 0.120 0.000 1.216 141 E HN 0.264 nan 8.360 nan 0.000 0.434 142 V N -0.296 119.708 119.914 0.150 0.000 2.481 142 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 142 V C 0.543 176.561 176.094 -0.126 0.000 1.042 142 V CA -0.340 61.946 62.300 -0.024 0.000 0.928 142 V CB 1.161 32.862 31.823 -0.203 0.000 0.986 142 V HN 0.878 nan 8.190 nan 0.000 0.462 143 T N 0.110 114.590 114.554 -0.123 0.000 3.215 143 T HA 0.347 4.697 4.350 -0.000 0.000 0.271 143 T C 0.369 175.113 174.700 0.073 0.000 1.012 143 T CA -0.100 61.994 62.100 -0.011 0.000 0.899 143 T CB -1.190 67.700 68.868 0.037 0.000 1.089 143 T HN 0.873 nan 8.240 nan 0.000 0.552 144 H N 0.697 119.795 119.070 0.047 0.000 2.897 144 H HA 0.399 4.955 4.556 -0.000 0.000 0.347 144 H C 1.676 177.022 175.328 0.031 0.000 1.068 144 H CA -0.396 55.673 56.048 0.035 0.000 1.426 144 H CB 0.869 30.651 29.762 0.033 0.000 1.410 144 H HN 0.312 nan 8.280 nan 0.000 0.597 145 A N 2.946 125.859 122.820 0.155 0.000 1.978 145 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 145 A C 1.821 179.452 177.584 0.079 0.000 1.170 145 A CA 1.704 53.793 52.037 0.087 0.000 0.636 145 A CB -0.251 18.784 19.000 0.058 0.000 0.810 145 A HN 0.926 nan 8.150 nan 0.000 0.448 146 D N -0.671 119.787 120.400 0.096 0.000 2.340 146 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 146 D C 0.366 176.715 176.300 0.081 0.000 1.039 146 D CA 0.042 54.088 54.000 0.078 0.000 0.866 146 D CB -0.213 40.629 40.800 0.070 0.000 0.913 146 D HN 0.461 nan 8.370 nan 0.000 0.523 147 I N 1.484 122.107 120.570 0.088 0.000 2.315 147 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 147 I C 0.124 176.277 176.117 0.060 0.000 1.006 147 I CA -0.939 60.402 61.300 0.069 0.000 1.265 147 I CB 1.330 39.358 38.000 0.046 0.000 1.387 147 I HN -0.243 nan 8.210 nan 0.000 0.475 148 D N 4.931 125.377 120.400 0.075 0.000 2.488 148 D HA -0.048 4.592 4.640 -0.000 0.000 0.238 148 D C 1.242 177.586 176.300 0.073 0.000 1.138 148 D CA 0.315 54.375 54.000 0.100 0.000 0.873 148 D CB 0.987 41.874 40.800 0.145 0.000 1.183 148 D HN 0.535 nan 8.370 nan 0.000 0.458 149 I N 3.255 123.835 120.570 0.017 0.000 2.264 149 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 149 I C 1.147 177.129 176.117 -0.224 0.000 1.111 149 I CA 1.201 62.416 61.300 -0.142 0.000 1.382 149 I CB -0.041 37.806 38.000 -0.255 0.000 1.060 149 I HN 0.528 nan 8.210 nan 0.000 0.418 150 F N 0.656 120.616 119.950 0.016 0.000 2.502 150 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 150 F C 1.764 177.550 175.800 -0.025 0.000 1.111 150 F CA 0.722 58.718 58.000 -0.007 0.000 1.445 150 F CB -0.308 38.698 39.000 0.011 0.000 1.081 150 F HN 0.132 nan 8.300 nan 0.000 0.558 151 D N -0.650 119.831 120.400 0.135 0.000 2.350 151 D HA 0.049 4.688 4.640 -0.000 0.000 0.213 151 D C 2.020 178.347 176.300 0.044 0.000 1.031 151 D CA 0.273 54.323 54.000 0.083 0.000 0.861 151 D CB -0.114 40.738 40.800 0.087 0.000 0.926 151 D HN 0.233 nan 8.370 nan 0.000 0.520 152 R N 0.472 120.983 120.500 0.018 0.000 2.148 152 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 152 R C 1.947 178.278 176.300 0.051 0.000 1.088 152 R CA 0.688 56.799 56.100 0.018 0.000 0.985 152 R CB 0.165 30.462 30.300 -0.005 0.000 0.880 152 R HN 0.244 nan 8.270 nan 0.000 0.451 153 E N 0.754 120.971 120.200 0.029 0.000 2.028 153 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 153 E C 1.946 178.623 176.600 0.129 0.000 0.984 153 E CA 0.987 57.428 56.400 0.067 0.000 0.800 153 E CB -0.010 29.681 29.700 -0.014 0.000 0.758 153 E HN 0.304 nan 8.360 nan 0.000 0.448 154 A N 1.119 123.980 122.820 0.068 0.000 1.908 154 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 154 A C 2.182 179.804 177.584 0.063 0.000 1.181 154 A CA 1.758 53.836 52.037 0.068 0.000 0.627 154 A CB -0.541 18.491 19.000 0.053 0.000 0.818 154 A HN 0.163 nan 8.150 nan 0.000 0.445 155 R N -1.523 119.014 120.500 0.062 0.000 2.120 155 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 155 R C 1.724 178.037 176.300 0.022 0.000 1.123 155 R CA 1.496 57.616 56.100 0.033 0.000 0.975 155 R CB -0.623 29.690 30.300 0.021 0.000 0.866 155 R HN 0.539 nan 8.270 nan 0.000 0.446 156 F N 0.267 120.173 119.950 -0.074 0.000 2.146 156 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 156 F C 1.697 177.392 175.800 -0.175 0.000 1.096 156 F CA 1.461 59.393 58.000 -0.113 0.000 1.275 156 F CB -0.135 38.805 39.000 -0.100 0.000 1.008 156 F HN -0.034 nan 8.300 nan 0.000 0.480 157 I N 0.280 120.851 120.570 0.002 0.000 2.118 157 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 157 I C 2.565 178.506 176.117 -0.294 0.000 1.070 157 I CA 2.082 63.235 61.300 -0.244 0.000 1.327 157 I CB -0.595 37.284 38.000 -0.201 0.000 1.034 157 I HN 0.265 nan 8.210 nan 0.000 0.405 158 E N 0.277 120.376 120.200 -0.169 0.000 2.072 158 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 158 E C 2.235 178.746 176.600 -0.149 0.000 0.982 158 E CA 1.326 57.654 56.400 -0.119 0.000 0.803 158 E CB 0.183 29.850 29.700 -0.055 0.000 0.755 158 E HN 0.365 nan 8.360 nan 0.000 0.453 159 S N -0.740 114.845 115.700 -0.192 0.000 2.458 159 S HA 0.000 4.470 4.470 -0.000 0.000 0.223 159 S C 1.625 176.051 174.600 -0.291 0.000 1.019 159 S CA 0.530 58.616 58.200 -0.189 0.000 0.937 159 S CB 0.735 63.846 63.200 -0.148 0.000 0.788 159 S HN 0.095 nan 8.310 nan 0.000 0.511 160 V N -0.184 119.411 119.914 -0.531 0.000 3.102 160 V HA 0.201 4.321 4.120 -0.000 0.000 0.225 160 V C 1.777 177.513 176.094 -0.597 0.000 1.301 160 V CA 0.494 62.396 62.300 -0.665 0.000 1.308 160 V CB -0.478 30.628 31.823 -1.195 0.000 1.129 160 V HN 0.292 nan 8.190 nan 0.000 0.502 161 M N 1.341 120.481 119.600 -0.767 0.000 2.065 161 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 161 M C 2.003 178.191 176.300 -0.186 0.000 1.071 161 M CA 2.523 57.583 55.300 -0.400 0.000 1.109 161 M CB -0.495 31.865 32.600 -0.400 0.000 1.313 161 M HN 0.364 nan 8.290 nan 0.000 0.408 162 E N -0.454 119.645 120.200 -0.168 0.000 2.051 162 E HA -0.110 4.239 4.350 -0.000 0.000 0.192 162 E C -0.726 175.863 176.600 -0.017 0.000 0.991 162 E CA 1.957 58.367 56.400 0.016 0.000 0.799 162 E CB -1.580 28.150 29.700 0.049 0.000 0.748 162 E HN 0.359 nan 8.360 nan 0.000 0.449 163 P HA -0.126 nan 4.420 nan 0.000 0.216 163 P C 1.491 178.757 177.300 -0.057 0.000 1.150 163 P CA 0.910 63.972 63.100 -0.063 0.000 0.837 163 P CB -0.096 31.550 31.700 -0.090 0.000 0.786 164 L N -0.020 121.152 121.223 -0.084 0.000 2.017 164 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 164 L C 2.191 179.045 176.870 -0.027 0.000 1.073 164 L CA 1.891 56.693 54.840 -0.063 0.000 0.745 164 L CB -0.939 41.070 42.059 -0.084 0.000 0.894 164 L HN -0.201 nan 8.230 nan 0.000 0.432 165 R N -1.117 119.381 120.500 -0.004 0.000 2.189 165 R HA -0.066 4.274 4.340 -0.000 0.000 0.218 165 R C 2.152 178.462 176.300 0.017 0.000 1.074 165 R CA 1.053 57.167 56.100 0.024 0.000 0.991 165 R CB -0.193 30.151 30.300 0.073 0.000 0.883 165 R HN 0.573 nan 8.270 nan 0.000 0.457 166 Q N -0.270 119.537 119.800 0.011 0.000 2.245 166 Q HA 0.010 4.349 4.340 -0.000 0.000 0.201 166 Q C 2.012 178.009 176.000 -0.004 0.000 0.955 166 Q CA 0.660 56.467 55.803 0.006 0.000 0.870 166 Q CB 0.217 28.958 28.738 0.006 0.000 0.945 166 Q HN 0.185 nan 8.270 nan 0.000 0.461 167 R N 0.218 120.711 120.500 -0.011 0.000 2.062 167 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 167 R C 0.480 176.772 176.300 -0.013 0.000 1.128 167 R CA 0.803 56.894 56.100 -0.014 0.000 0.960 167 R CB 0.160 30.447 30.300 -0.021 0.000 0.855 167 R HN 0.188 nan 8.270 nan 0.000 0.432 168 L N 1.880 123.095 121.223 -0.014 0.000 2.426 168 L HA 0.211 4.550 4.340 -0.000 0.000 0.255 168 L C 1.053 177.917 176.870 -0.011 0.000 1.080 168 L CA -0.309 54.522 54.840 -0.016 0.000 0.960 168 L CB 1.473 43.519 42.059 -0.022 0.000 1.326 168 L HN 0.158 nan 8.230 nan 0.000 0.441 169 T N -2.848 111.700 114.554 -0.010 0.000 3.085 169 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 169 T C 1.400 176.095 174.700 -0.010 0.000 1.127 169 T CA 0.826 62.922 62.100 -0.005 0.000 1.103 169 T CB 0.326 69.191 68.868 -0.006 0.000 0.921 169 T HN 0.504 nan 8.240 nan 0.000 0.510 170 A N 0.248 123.057 122.820 -0.018 0.000 2.348 170 A HA 0.574 4.894 4.320 -0.000 0.000 0.224 170 A C 0.637 178.197 177.584 -0.040 0.000 1.227 170 A CA -0.520 51.500 52.037 -0.028 0.000 0.885 170 A CB -0.165 18.816 19.000 -0.032 0.000 0.933 170 A HN 0.458 nan 8.150 nan 0.000 0.506 171 L N 1.274 122.477 121.223 -0.032 0.000 2.410 171 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 171 L C -0.033 176.826 176.870 -0.018 0.000 1.144 171 L CA 0.201 55.017 54.840 -0.039 0.000 0.863 171 L CB 0.318 42.358 42.059 -0.031 0.000 1.140 171 L HN 0.152 nan 8.230 nan 0.000 0.463 172 K N 4.267 124.639 120.400 -0.047 0.000 2.276 172 K HA 0.528 4.848 4.320 -0.000 0.000 0.283 172 K C -1.129 175.532 176.600 0.102 0.000 1.044 172 K CA -0.514 55.775 56.287 0.004 0.000 0.944 172 K CB 1.379 33.740 32.500 -0.231 0.000 1.012 172 K HN 0.417 nan 8.250 nan 0.000 0.472 173 V N 3.354 123.416 119.914 0.248 0.000 2.638 173 V HA 0.230 4.350 4.120 -0.000 0.000 0.306 173 V C -0.687 175.469 176.094 0.102 0.000 1.052 173 V CA -0.997 61.384 62.300 0.136 0.000 0.885 173 V CB 2.073 33.941 31.823 0.076 0.000 0.999 173 V HN 0.444 nan 8.190 nan 0.000 0.424 174 V N 5.002 124.937 119.914 0.034 0.000 2.370 174 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 174 V C -0.290 175.810 176.094 0.009 0.000 1.023 174 V CA -0.385 61.876 62.300 -0.065 0.000 0.857 174 V CB 1.553 33.365 31.823 -0.018 0.000 0.985 174 V HN 0.788 nan 8.190 nan 0.000 0.443 175 F N 4.761 124.613 119.950 -0.163 0.000 2.423 175 F HA 0.307 4.834 4.527 -0.000 0.000 0.356 175 F C 0.959 176.621 175.800 -0.230 0.000 1.170 175 F CA -0.781 57.129 58.000 -0.151 0.000 1.163 175 F CB 0.352 39.308 39.000 -0.074 0.000 1.318 175 F HN 0.534 nan 8.300 nan 0.000 0.569 176 E N 4.263 124.479 120.200 0.025 0.000 2.398 176 E HA -0.060 4.290 4.350 -0.000 0.000 0.263 176 E C 0.173 176.497 176.600 -0.459 0.000 1.046 176 E CA 0.040 56.281 56.400 -0.265 0.000 0.908 176 E CB 0.176 29.636 29.700 -0.400 0.000 0.963 176 E HN 0.722 nan 8.360 nan 0.000 0.431 177 H N -1.050 117.940 119.070 -0.133 0.000 2.262 177 H HA -0.220 4.336 4.556 -0.000 0.000 0.319 177 H C 0.047 175.146 175.328 -0.382 0.000 0.947 177 H CA 0.480 56.377 56.048 -0.252 0.000 1.060 177 H CB -2.594 26.989 29.762 -0.299 0.000 1.605 177 H HN 0.458 nan 8.280 nan 0.000 0.346 178 I N -1.726 118.683 120.570 -0.270 0.000 2.696 178 I HA 0.411 4.581 4.170 -0.000 0.000 0.284 178 I C 1.015 176.898 176.117 -0.391 0.000 1.129 178 I CA 0.188 61.218 61.300 -0.451 0.000 1.410 178 I CB 1.506 39.121 38.000 -0.641 0.000 1.399 178 I HN 0.546 nan 8.210 nan 0.000 0.579 179 T N -0.361 113.964 114.554 -0.382 0.000 3.130 179 T HA 0.210 4.560 4.350 -0.000 0.000 0.288 179 T C 0.457 175.047 174.700 -0.185 0.000 0.936 179 T CA 0.342 62.241 62.100 -0.335 0.000 0.897 179 T CB -0.359 68.231 68.868 -0.464 0.000 1.178 179 T HN 0.920 nan 8.240 nan 0.000 0.543 180 T N -1.221 113.224 114.554 -0.182 0.000 2.916 180 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 180 T C 0.713 175.469 174.700 0.094 0.000 1.055 180 T CA -0.875 61.171 62.100 -0.090 0.000 1.009 180 T CB 2.786 71.518 68.868 -0.227 0.000 1.118 180 T HN -0.011 nan 8.240 nan 0.000 0.497 181 K N 0.439 121.063 120.400 0.373 0.000 2.147 181 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 181 K C 1.056 177.708 176.600 0.086 0.000 1.049 181 K CA 2.008 58.380 56.287 0.143 0.000 0.936 181 K CB -0.390 32.152 32.500 0.069 0.000 0.722 181 K HN 0.689 nan 8.250 nan 0.000 0.446 182 D N 0.177 120.650 120.400 0.122 0.000 2.123 182 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 182 D C 1.747 178.090 176.300 0.072 0.000 0.992 182 D CA 1.640 55.693 54.000 0.089 0.000 0.833 182 D CB -0.036 40.816 40.800 0.086 0.000 0.954 182 D HN 0.349 nan 8.370 nan 0.000 0.455 183 A N 0.573 123.379 122.820 -0.024 0.000 1.930 183 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 183 A C 2.215 179.730 177.584 -0.115 0.000 1.176 183 A CA 1.416 53.374 52.037 -0.131 0.000 0.632 183 A CB -0.744 17.893 19.000 -0.605 0.000 0.819 183 A HN 0.214 nan 8.150 nan 0.000 0.445 184 A N 0.456 123.200 122.820 -0.127 0.000 1.883 184 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 184 A C 1.783 179.286 177.584 -0.136 0.000 1.186 184 A CA 1.997 53.948 52.037 -0.143 0.000 0.624 184 A CB -0.633 18.300 19.000 -0.111 0.000 0.822 184 A HN 0.438 nan 8.150 nan 0.000 0.444 185 D N -1.757 118.608 120.400 -0.060 0.000 2.097 185 D HA -0.155 4.484 4.640 -0.000 0.000 0.195 185 D C 1.722 178.009 176.300 -0.021 0.000 0.989 185 D CA 1.582 55.551 54.000 -0.051 0.000 0.827 185 D CB -0.531 40.271 40.800 0.003 0.000 0.966 185 D HN 0.573 nan 8.370 nan 0.000 0.456 186 Y N 1.569 121.842 120.300 -0.044 0.000 2.097 186 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 186 Y C 2.297 178.196 175.900 -0.003 0.000 1.152 186 Y CA 1.325 59.434 58.100 0.015 0.000 1.136 186 Y CB -0.417 38.112 38.460 0.115 0.000 0.975 186 Y HN -0.199 nan 8.280 nan 0.000 0.498 187 V N 0.802 120.739 119.914 0.038 0.000 2.343 187 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 187 V C 2.539 178.488 176.094 -0.242 0.000 1.051 187 V CA 2.251 64.524 62.300 -0.045 0.000 1.036 187 V CB -0.723 31.088 31.823 -0.021 0.000 0.654 187 V HN 0.353 nan 8.190 nan 0.000 0.451 188 R N 0.136 120.361 120.500 -0.458 0.000 2.105 188 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 188 R C 1.512 177.616 176.300 -0.327 0.000 1.135 188 R CA 1.925 57.582 56.100 -0.737 0.000 0.967 188 R CB -0.214 29.733 30.300 -0.589 0.000 0.861 188 R HN 0.490 nan 8.270 nan 0.000 0.442 189 D N -0.315 119.952 120.400 -0.222 0.000 2.340 189 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 189 D C 0.553 176.760 176.300 -0.155 0.000 1.039 189 D CA 0.382 54.293 54.000 -0.149 0.000 0.866 189 D CB 0.307 41.030 40.800 -0.129 0.000 0.913 189 D HN 0.328 nan 8.370 nan 0.000 0.523 190 G N 0.684 109.382 108.800 -0.170 0.000 2.588 190 G HA2 0.248 4.208 3.960 -0.000 0.000 0.278 190 G HA3 0.248 4.208 3.960 -0.000 0.000 0.278 190 G C 0.466 175.358 174.900 -0.014 0.000 1.307 190 G CA -0.488 44.523 45.100 -0.148 0.000 1.016 190 G HN 0.194 nan 8.290 nan 0.000 0.503 191 N N -1.872 116.829 118.700 0.001 0.000 2.491 191 N HA 0.208 4.948 4.740 -0.000 0.000 0.279 191 N C 0.732 176.295 175.510 0.089 0.000 1.236 191 N CA -0.504 52.571 53.050 0.041 0.000 0.982 191 N CB 0.482 38.981 38.487 0.021 0.000 1.194 191 N HN 0.398 nan 8.380 nan 0.000 0.582 192 E N -0.615 119.633 120.200 0.080 0.000 2.331 192 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 192 E C 0.909 177.624 176.600 0.192 0.000 1.008 192 E CA 1.202 57.665 56.400 0.105 0.000 0.843 192 E CB -0.313 29.413 29.700 0.044 0.000 0.761 192 E HN 0.518 nan 8.360 nan 0.000 0.507 193 R N -0.070 120.525 120.500 0.157 0.000 2.317 193 R HA 0.216 4.556 4.340 -0.000 0.000 0.208 193 R C -0.239 176.261 176.300 0.333 0.000 0.914 193 R CA -0.145 56.077 56.100 0.203 0.000 1.060 193 R CB 0.166 30.509 30.300 0.072 0.000 1.015 193 R HN 0.057 nan 8.270 nan 0.000 0.498 194 L N 0.122 121.496 121.223 0.252 0.000 2.356 194 L HA 0.668 5.008 4.340 -0.000 0.000 0.277 194 L C -1.009 175.825 176.870 -0.060 0.000 0.996 194 L CA -0.617 54.296 54.840 0.122 0.000 0.822 194 L CB 1.665 43.779 42.059 0.092 0.000 1.256 194 L HN -0.014 nan 8.230 nan 0.000 0.413 195 A N 3.635 126.228 122.820 -0.379 0.000 2.483 195 A HA 1.064 5.384 4.320 -0.000 0.000 0.286 195 A C -1.342 176.000 177.584 -0.402 0.000 1.207 195 A CA -0.132 51.560 52.037 -0.574 0.000 0.764 195 A CB 1.574 19.776 19.000 -1.329 0.000 1.341 195 A HN 1.356 nan 8.150 nan 0.000 0.428 196 A N -0.564 121.923 122.820 -0.555 0.000 2.594 196 A HA 0.834 5.153 4.320 -0.000 0.000 0.295 196 A C -0.297 176.877 177.584 -0.683 0.000 1.071 196 A CA 0.162 51.944 52.037 -0.425 0.000 0.685 196 A CB 1.019 19.874 19.000 -0.242 0.000 1.285 196 A HN 1.967 nan 8.150 nan 0.000 0.405 197 T N -0.838 113.469 114.554 -0.411 0.000 2.918 197 T HA 0.820 5.170 4.350 -0.000 0.000 0.286 197 T C -0.374 174.297 174.700 -0.048 0.000 1.026 197 T CA -0.523 61.431 62.100 -0.243 0.000 1.031 197 T CB 0.927 69.770 68.868 -0.041 0.000 1.046 197 T HN 0.558 nan 8.240 nan 0.000 0.479 198 I N 1.957 122.615 120.570 0.147 0.000 2.582 198 I HA 0.382 4.551 4.170 -0.000 0.000 0.292 198 I C 0.663 177.041 176.117 0.435 0.000 1.066 198 I CA -1.090 60.358 61.300 0.246 0.000 1.053 198 I CB 2.680 40.840 38.000 0.268 0.000 1.241 198 I HN 0.942 nan 8.210 nan 0.000 0.421 199 T N 1.539 116.287 114.554 0.324 0.000 2.849 199 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 199 T C -1.817 172.952 174.700 0.114 0.000 1.004 199 T CA -1.567 60.688 62.100 0.259 0.000 1.021 199 T CB 1.296 70.262 68.868 0.164 0.000 1.013 199 T HN 0.358 nan 8.240 nan 0.000 0.527 200 P HA -0.159 nan 4.420 nan 0.000 0.217 200 P C 1.768 178.938 177.300 -0.217 0.000 1.150 200 P CA 1.163 63.974 63.100 -0.482 0.000 0.832 200 P CB -0.004 31.330 31.700 -0.609 0.000 0.787 201 Q N 0.179 119.807 119.800 -0.286 0.000 2.119 201 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 201 Q C 1.747 177.708 176.000 -0.066 0.000 0.972 201 Q CA 1.726 57.480 55.803 -0.082 0.000 0.847 201 Q CB -1.709 26.897 28.738 -0.221 0.000 0.903 201 Q HN 0.395 nan 8.270 nan 0.000 0.433 202 H N 0.439 119.512 119.070 0.004 0.000 2.521 202 H HA 0.117 4.673 4.556 -0.000 0.000 0.286 202 H C 1.960 177.291 175.328 0.004 0.000 1.034 202 H CA 1.052 57.114 56.048 0.024 0.000 1.278 202 H CB 0.198 29.959 29.762 -0.003 0.000 1.386 202 H HN 0.123 nan 8.280 nan 0.000 0.567 203 L N -0.725 120.529 121.223 0.051 0.000 2.168 203 L HA -0.031 4.309 4.340 -0.000 0.000 0.203 203 L C 2.027 178.817 176.870 -0.133 0.000 1.078 203 L CA 0.734 55.556 54.840 -0.031 0.000 0.780 203 L CB -0.110 41.925 42.059 -0.040 0.000 0.939 203 L HN 0.315 nan 8.230 nan 0.000 0.451 204 M N -1.249 118.186 119.600 -0.274 0.000 2.288 204 M HA 0.033 4.513 4.480 -0.000 0.000 0.266 204 M C -0.021 175.820 176.300 -0.765 0.000 1.072 204 M CA 1.397 56.326 55.300 -0.620 0.000 1.132 204 M CB 0.198 32.190 32.600 -1.014 0.000 1.386 204 M HN -0.014 nan 8.290 nan 0.000 0.432 205 F N -0.264 119.636 119.950 -0.084 0.000 2.631 205 F HA 0.364 4.891 4.527 -0.000 0.000 0.328 205 F C 0.001 175.884 175.800 0.139 0.000 1.067 205 F CA -1.375 56.551 58.000 -0.124 0.000 0.969 205 F CB 1.196 40.110 39.000 -0.144 0.000 1.332 205 F HN 0.033 nan 8.300 nan 0.000 0.490 206 N N -1.068 117.999 118.700 0.612 0.000 2.761 206 N HA 0.376 5.116 4.740 -0.000 0.000 0.283 206 N C 0.246 175.963 175.510 0.344 0.000 1.377 206 N CA -1.096 52.188 53.050 0.390 0.000 0.791 206 N CB 0.935 39.589 38.487 0.279 0.000 1.540 206 N HN 0.574 nan 8.380 nan 0.000 0.539 207 R N -0.547 120.094 120.500 0.235 0.000 2.152 207 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 207 R C 0.376 176.735 176.300 0.099 0.000 1.117 207 R CA 1.314 57.530 56.100 0.194 0.000 0.981 207 R CB -0.840 29.595 30.300 0.225 0.000 0.870 207 R HN 0.437 nan 8.270 nan 0.000 0.451 208 N N 1.229 119.940 118.700 0.017 0.000 2.094 208 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 208 N C 1.394 176.825 175.510 -0.132 0.000 1.023 208 N CA 1.711 54.706 53.050 -0.093 0.000 0.857 208 N CB -0.484 37.894 38.487 -0.182 0.000 1.013 208 N HN 0.531 nan 8.380 nan 0.000 0.426 209 H N -0.746 118.348 119.070 0.039 0.000 2.456 209 H HA 0.019 4.575 4.556 -0.000 0.000 0.296 209 H C 1.939 177.211 175.328 -0.094 0.000 1.079 209 H CA 1.191 57.213 56.048 -0.044 0.000 1.322 209 H CB -0.022 29.675 29.762 -0.109 0.000 1.388 209 H HN 0.212 nan 8.280 nan 0.000 0.538 210 M N -0.239 119.399 119.600 0.064 0.000 2.388 210 M HA 0.042 4.522 4.480 -0.000 0.000 0.265 210 M C 0.549 176.869 176.300 0.033 0.000 1.088 210 M CA 1.338 56.664 55.300 0.044 0.000 1.134 210 M CB 0.525 33.184 32.600 0.098 0.000 1.384 210 M HN 0.249 nan 8.290 nan 0.000 0.447 211 L N -1.163 120.075 121.223 0.026 0.000 2.993 211 L HA 0.285 4.625 4.340 -0.000 0.000 0.264 211 L C -0.104 176.762 176.870 -0.007 0.000 1.154 211 L CA -0.497 54.353 54.840 0.017 0.000 0.972 211 L CB 1.234 43.316 42.059 0.038 0.000 1.373 211 L HN -0.168 nan 8.230 nan 0.000 0.564 212 V N 1.379 121.278 119.914 -0.024 0.000 2.461 212 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 212 V C 1.228 177.308 176.094 -0.025 0.000 1.047 212 V CA 0.437 62.717 62.300 -0.033 0.000 0.955 212 V CB 0.685 32.473 31.823 -0.058 0.000 0.988 212 V HN 0.529 nan 8.190 nan 0.000 0.471 213 G N 3.547 112.336 108.800 -0.018 0.000 2.153 213 G HA2 0.147 4.107 3.960 -0.000 0.000 0.252 213 G HA3 0.147 4.107 3.960 -0.000 0.000 0.252 213 G C 0.567 175.461 174.900 -0.010 0.000 0.994 213 G CA 0.084 45.176 45.100 -0.013 0.000 0.698 213 G HN 2.119 nan 8.290 nan 0.000 0.521 214 G N -2.816 105.977 108.800 -0.011 0.000 2.316 214 G HA2 0.452 4.412 3.960 -0.000 0.000 0.468 214 G HA3 0.452 4.412 3.960 -0.000 0.000 0.468 214 G C -0.678 174.214 174.900 -0.014 0.000 1.523 214 G CA 0.148 45.240 45.100 -0.012 0.000 0.972 214 G HN 1.649 nan 8.290 nan 0.000 0.667 215 V N 1.579 121.481 119.914 -0.020 0.000 2.461 215 V HA 0.723 4.843 4.120 -0.000 0.000 0.275 215 V C 0.415 176.490 176.094 -0.033 0.000 1.047 215 V CA -0.556 61.728 62.300 -0.027 0.000 0.955 215 V CB 0.747 32.543 31.823 -0.045 0.000 0.988 215 V HN 0.657 nan 8.190 nan 0.000 0.471 216 R N 8.005 128.492 120.500 -0.022 0.000 2.335 216 R HA 0.335 4.675 4.340 -0.000 0.000 0.302 216 R C -1.914 174.372 176.300 -0.023 0.000 1.147 216 R CA -1.628 54.462 56.100 -0.016 0.000 1.111 216 R CB 1.240 31.534 30.300 -0.010 0.000 1.122 216 R HN 0.607 nan 8.270 nan 0.000 0.557 217 P HA -0.170 nan 4.420 nan 0.000 0.222 217 P C 0.533 177.762 177.300 -0.118 0.000 1.147 217 P CA 1.168 64.180 63.100 -0.148 0.000 0.790 217 P CB 0.233 31.762 31.700 -0.284 0.000 0.780 218 H N -0.512 118.604 119.070 0.077 0.000 2.521 218 H HA 0.098 4.654 4.556 -0.000 0.000 0.286 218 H C 1.873 177.273 175.328 0.120 0.000 1.034 218 H CA 0.751 56.862 56.048 0.105 0.000 1.278 218 H CB -0.319 29.499 29.762 0.092 0.000 1.386 218 H HN 0.242 nan 8.280 nan 0.000 0.567 219 L N -0.193 121.120 121.223 0.149 0.000 2.592 219 L HA 0.016 4.356 4.340 -0.000 0.000 0.227 219 L C 0.319 177.243 176.870 0.090 0.000 1.127 219 L CA -0.207 54.688 54.840 0.092 0.000 0.884 219 L CB -0.006 42.039 42.059 -0.024 0.000 1.065 219 L HN 0.091 nan 8.230 nan 0.000 0.457 220 Y N 2.189 122.479 120.300 -0.017 0.000 2.436 220 Y HA 0.328 4.878 4.550 -0.000 0.000 0.343 220 Y C 0.166 176.049 175.900 -0.029 0.000 1.008 220 Y CA -1.339 56.740 58.100 -0.035 0.000 1.241 220 Y CB 0.324 38.745 38.460 -0.064 0.000 1.153 220 Y HN 0.210 nan 8.280 nan 0.000 0.521 221 C N 5.444 124.423 119.300 -0.535 0.000 3.321 221 C HA 0.753 5.213 4.460 -0.000 0.000 0.329 221 C C -1.501 173.218 174.990 -0.451 0.000 1.394 221 C CA -1.617 57.137 59.018 -0.441 0.000 1.291 221 C CB 0.806 28.427 27.740 -0.198 0.000 1.606 221 C HN 0.812 nan 8.230 nan 0.000 0.463 222 L N 1.322 122.368 121.223 -0.296 0.000 2.334 222 L HA 0.640 4.979 4.340 -0.000 0.000 0.273 222 L C -2.256 174.444 176.870 -0.283 0.000 1.013 222 L CA -1.728 52.985 54.840 -0.211 0.000 0.816 222 L CB 1.819 43.825 42.059 -0.089 0.000 1.278 222 L HN 0.481 nan 8.230 nan 0.000 0.431 223 P HA 0.104 nan 4.420 nan 0.000 0.270 223 P C -0.341 176.893 177.300 -0.111 0.000 1.223 223 P CA -0.289 62.661 63.100 -0.251 0.000 0.785 223 P CB 0.691 32.192 31.700 -0.332 0.000 0.923 224 I N 1.703 122.184 120.570 -0.149 0.000 2.692 224 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 224 I C 0.202 176.366 176.117 0.079 0.000 1.159 224 I CA -0.111 61.118 61.300 -0.118 0.000 1.423 224 I CB 0.097 37.894 38.000 -0.339 0.000 1.380 224 I HN 0.156 nan 8.210 nan 0.000 0.580 225 L N 8.022 129.341 121.223 0.160 0.000 2.593 225 L HA -0.055 4.285 4.340 -0.000 0.000 0.287 225 L C 0.374 177.442 176.870 0.330 0.000 1.243 225 L CA 0.546 55.539 54.840 0.254 0.000 0.890 225 L CB -0.289 41.892 42.059 0.203 0.000 1.134 225 L HN 0.589 nan 8.230 nan 0.000 0.502 226 K N 3.186 123.764 120.400 0.297 0.000 2.393 226 K HA 0.469 4.789 4.320 -0.000 0.000 0.241 226 K C -0.305 176.456 176.600 0.269 0.000 1.055 226 K CA -0.925 55.539 56.287 0.295 0.000 0.951 226 K CB 0.870 33.421 32.500 0.085 0.000 1.285 226 K HN 0.496 nan 8.250 nan 0.000 0.500 227 R N 0.073 120.738 120.500 0.275 0.000 2.707 227 R HA 0.082 4.422 4.340 -0.000 0.000 0.270 227 R C 0.901 177.300 176.300 0.165 0.000 1.083 227 R CA -0.209 55.990 56.100 0.165 0.000 1.182 227 R CB 0.013 30.359 30.300 0.076 0.000 1.084 227 R HN 0.535 nan 8.270 nan 0.000 0.528 228 N N 1.341 120.094 118.700 0.088 0.000 2.091 228 N HA -0.244 4.495 4.740 -0.000 0.000 0.193 228 N C 1.711 177.238 175.510 0.029 0.000 1.021 228 N CA 2.250 55.345 53.050 0.075 0.000 0.862 228 N CB -0.337 38.178 38.487 0.046 0.000 1.018 228 N HN 0.772 nan 8.380 nan 0.000 0.429 229 I N -2.283 118.256 120.570 -0.051 0.000 2.315 229 I HA -0.297 3.872 4.170 -0.000 0.000 0.251 229 I C 1.614 177.636 176.117 -0.158 0.000 1.125 229 I CA 1.588 62.805 61.300 -0.139 0.000 1.392 229 I CB -0.661 37.197 38.000 -0.237 0.000 1.065 229 I HN 0.226 nan 8.210 nan 0.000 0.424 230 H N 0.923 120.005 119.070 0.020 0.000 2.333 230 H HA -0.137 4.419 4.556 -0.000 0.000 0.302 230 H C 2.240 177.576 175.328 0.014 0.000 1.075 230 H CA 1.925 57.981 56.048 0.015 0.000 1.348 230 H CB -0.440 29.341 29.762 0.032 0.000 1.393 230 H HN 0.559 nan 8.280 nan 0.000 0.509 231 Q N 0.721 120.621 119.800 0.166 0.000 2.112 231 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 231 Q C 2.001 178.026 176.000 0.041 0.000 0.987 231 Q CA 1.495 57.363 55.803 0.109 0.000 0.858 231 Q CB 0.228 29.043 28.738 0.129 0.000 0.905 231 Q HN 0.347 nan 8.270 nan 0.000 0.420 232 Q N -0.257 119.556 119.800 0.022 0.000 2.124 232 Q HA -0.090 4.249 4.340 -0.000 0.000 0.202 232 Q C 1.978 177.960 176.000 -0.030 0.000 0.977 232 Q CA 1.441 57.236 55.803 -0.013 0.000 0.850 232 Q CB -0.519 28.207 28.738 -0.020 0.000 0.901 232 Q HN 0.507 nan 8.270 nan 0.000 0.429 233 A N 0.638 123.443 122.820 -0.025 0.000 1.933 233 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 233 A C 2.220 179.776 177.584 -0.046 0.000 1.175 233 A CA 1.079 53.094 52.037 -0.037 0.000 0.628 233 A CB -0.612 18.374 19.000 -0.024 0.000 0.814 233 A HN 0.324 nan 8.150 nan 0.000 0.444 234 L N -1.427 119.778 121.223 -0.029 0.000 2.072 234 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 234 L C 2.825 179.648 176.870 -0.080 0.000 1.079 234 L CA 1.168 55.981 54.840 -0.045 0.000 0.752 234 L CB -0.464 41.587 42.059 -0.014 0.000 0.906 234 L HN 0.316 nan 8.230 nan 0.000 0.436 235 R N 0.260 120.708 120.500 -0.087 0.000 2.073 235 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 235 R C 2.209 178.419 176.300 -0.150 0.000 1.134 235 R CA 1.532 57.545 56.100 -0.144 0.000 0.952 235 R CB -0.284 29.948 30.300 -0.113 0.000 0.850 235 R HN 0.380 nan 8.270 nan 0.000 0.433 236 E N 0.502 120.643 120.200 -0.097 0.000 2.085 236 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 236 E C 1.903 178.455 176.600 -0.081 0.000 0.994 236 E CA 1.169 57.522 56.400 -0.079 0.000 0.801 236 E CB -0.108 29.556 29.700 -0.061 0.000 0.743 236 E HN 0.102 nan 8.360 nan 0.000 0.453 237 L N 0.649 121.820 121.223 -0.088 0.000 2.017 237 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 237 L C 2.440 179.298 176.870 -0.019 0.000 1.073 237 L CA 1.600 56.395 54.840 -0.075 0.000 0.745 237 L CB -0.562 41.438 42.059 -0.098 0.000 0.894 237 L HN 0.157 nan 8.230 nan 0.000 0.432 238 V N -2.319 117.545 119.914 -0.083 0.000 2.427 238 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 238 V C 2.433 178.465 176.094 -0.102 0.000 1.051 238 V CA 1.432 63.664 62.300 -0.113 0.000 1.048 238 V CB -1.837 29.703 31.823 -0.471 0.000 0.666 238 V HN 0.419 nan 8.190 nan 0.000 0.456 239 A N 1.448 124.162 122.820 -0.177 0.000 2.067 239 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 239 A C 2.489 180.105 177.584 0.053 0.000 1.158 239 A CA 1.813 53.821 52.037 -0.049 0.000 0.661 239 A CB -0.841 18.110 19.000 -0.082 0.000 0.801 239 A HN 0.966 nan 8.150 nan 0.000 0.452 240 S N -1.656 114.034 115.700 -0.016 0.000 2.481 240 S HA 0.271 4.741 4.470 -0.000 0.000 0.231 240 S C 1.628 176.086 174.600 -0.238 0.000 0.996 240 S CA 1.281 59.457 58.200 -0.040 0.000 0.942 240 S CB -0.492 62.708 63.200 0.000 0.000 0.768 240 S HN 1.872 nan 8.310 nan 0.000 0.520 241 G N 0.465 108.999 108.800 -0.443 0.000 2.179 241 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 241 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 241 G C -0.031 174.771 174.900 -0.163 0.000 0.977 241 G CA 0.008 44.645 45.100 -0.772 0.000 0.641 241 G HN 0.714 nan 8.290 nan 0.000 0.533 242 F N 2.758 122.629 119.950 -0.130 0.000 2.579 242 F HA 0.230 4.757 4.527 -0.000 0.000 0.397 242 F C 1.272 177.078 175.800 0.011 0.000 1.027 242 F CA 0.494 58.467 58.000 -0.045 0.000 1.217 242 F CB 0.582 39.559 39.000 -0.038 0.000 0.986 242 F HN 0.242 nan 8.300 nan 0.000 0.551 243 N N 4.926 123.219 118.700 -0.678 0.000 2.230 243 N HA 0.034 4.774 4.740 -0.000 0.000 0.202 243 N C 0.411 175.668 175.510 -0.421 0.000 1.119 243 N CA 0.227 53.046 53.050 -0.386 0.000 0.851 243 N CB -0.104 38.250 38.487 -0.220 0.000 0.990 243 N HN 0.720 nan 8.380 nan 0.000 0.497 244 R N 0.024 119.997 120.500 -0.878 0.000 2.586 244 R HA 0.287 4.627 4.340 -0.000 0.000 0.336 244 R C -0.780 175.383 176.300 -0.229 0.000 1.060 244 R CA -0.166 55.671 56.100 -0.438 0.000 1.079 244 R CB 0.930 30.988 30.300 -0.403 0.000 1.317 244 R HN 0.042 nan 8.270 nan 0.000 0.568 245 V N 1.412 121.277 119.914 -0.081 0.000 2.555 245 V HA 0.664 4.784 4.120 -0.000 0.000 0.302 245 V C -1.361 174.736 176.094 0.004 0.000 1.038 245 V CA -0.712 61.542 62.300 -0.076 0.000 0.887 245 V CB 1.376 33.345 31.823 0.243 0.000 0.991 245 V HN 0.223 nan 8.190 nan 0.000 0.434 246 F N 3.458 123.294 119.950 -0.190 0.000 2.711 246 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 246 F C -0.866 174.375 175.800 -0.931 0.000 1.141 246 F CA -1.408 56.184 58.000 -0.679 0.000 0.941 246 F CB 1.451 40.173 39.000 -0.464 0.000 1.349 246 F HN 0.487 nan 8.300 nan 0.000 0.464 247 L N 1.892 122.478 121.223 -1.061 0.000 2.584 247 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 247 L C 0.032 176.950 176.870 0.081 0.000 1.195 247 L CA 0.532 54.986 54.840 -0.643 0.000 0.920 247 L CB -0.018 41.746 42.059 -0.492 0.000 1.173 247 L HN 0.974 nan 8.230 nan 0.000 0.489 248 G N 1.982 110.882 108.800 0.167 0.000 2.704 248 G HA2 0.293 4.253 3.960 -0.000 0.000 0.279 248 G HA3 0.293 4.253 3.960 -0.000 0.000 0.279 248 G C 0.554 175.597 174.900 0.238 0.000 1.510 248 G CA 0.246 45.489 45.100 0.239 0.000 1.144 248 G HN 0.723 nan 8.290 nan 0.000 0.564 249 T N -0.330 114.339 114.554 0.191 0.000 2.821 249 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 249 T C 1.188 175.938 174.700 0.083 0.000 1.046 249 T CA 1.359 63.557 62.100 0.164 0.000 1.139 249 T CB -0.192 68.721 68.868 0.074 0.000 0.871 249 T HN 0.650 nan 8.240 nan 0.000 0.454 250 D N 0.857 121.320 120.400 0.104 0.000 2.772 250 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 250 D C -0.166 176.270 176.300 0.226 0.000 1.143 250 D CA 0.717 54.818 54.000 0.168 0.000 0.700 250 D CB -1.766 39.021 40.800 -0.022 0.000 1.076 250 D HN 0.592 nan 8.370 nan 0.000 0.430 251 S N -0.384 115.430 115.700 0.191 0.000 2.544 251 S HA 0.464 4.934 4.470 -0.000 0.000 0.290 251 S C 0.192 174.982 174.600 0.317 0.000 1.276 251 S CA 0.479 58.792 58.200 0.187 0.000 1.075 251 S CB 0.491 63.781 63.200 0.150 0.000 0.849 251 S HN 0.706 nan 8.310 nan 0.000 0.494 252 A N 6.952 129.926 122.820 0.256 0.000 3.156 252 A HA 0.511 4.831 4.320 -0.000 0.000 0.311 252 A C -2.947 174.666 177.584 0.048 0.000 1.129 252 A CA -1.172 50.945 52.037 0.132 0.000 0.809 252 A CB 0.847 19.880 19.000 0.056 0.000 1.257 252 A HN 0.632 nan 8.150 nan 0.000 0.491 253 P HA 0.415 nan 4.420 nan 0.000 0.279 253 P C -0.972 176.070 177.300 -0.429 0.000 1.239 253 P CA 0.370 63.386 63.100 -0.140 0.000 0.789 253 P CB 0.809 32.284 31.700 -0.375 0.000 0.933 254 H N 0.180 119.238 119.070 -0.021 0.000 2.771 254 H HA 0.409 4.965 4.556 -0.000 0.000 0.361 254 H C -0.083 175.225 175.328 -0.033 0.000 1.108 254 H CA -0.738 55.291 56.048 -0.033 0.000 1.201 254 H CB 2.318 32.071 29.762 -0.016 0.000 1.681 254 H HN 0.510 nan 8.280 nan 0.000 0.534 255 A N 2.102 124.951 122.820 0.048 0.000 2.555 255 A HA -0.042 4.278 4.320 -0.000 0.000 0.233 255 A C 1.799 179.428 177.584 0.076 0.000 1.060 255 A CA 0.254 52.324 52.037 0.055 0.000 0.759 255 A CB 0.179 19.235 19.000 0.094 0.000 0.995 255 A HN 0.946 nan 8.150 nan 0.000 0.506 256 R N 0.713 121.304 120.500 0.151 0.000 2.103 256 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 256 R C 1.905 178.292 176.300 0.145 0.000 1.142 256 R CA 2.240 58.454 56.100 0.189 0.000 0.960 256 R CB -0.446 29.960 30.300 0.177 0.000 0.858 256 R HN 1.041 nan 8.270 nan 0.000 0.439 257 H N -0.812 118.296 119.070 0.063 0.000 2.495 257 H HA 0.040 4.596 4.556 -0.000 0.000 0.287 257 H C 1.114 176.454 175.328 0.021 0.000 1.033 257 H CA 0.615 56.684 56.048 0.036 0.000 1.307 257 H CB -0.054 29.724 29.762 0.027 0.000 1.401 257 H HN 0.123 nan 8.280 nan 0.000 0.555 258 R N 0.806 121.035 120.500 -0.452 0.000 2.240 258 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 258 R C 1.822 178.018 176.300 -0.174 0.000 1.011 258 R CA 0.163 56.076 56.100 -0.312 0.000 1.007 258 R CB 0.168 30.298 30.300 -0.283 0.000 0.911 258 R HN 0.306 nan 8.270 nan 0.000 0.468 259 K N 0.796 121.134 120.400 -0.103 0.000 2.128 259 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 259 K C 0.565 177.059 176.600 -0.177 0.000 1.050 259 K CA 0.651 56.859 56.287 -0.131 0.000 0.966 259 K CB 0.388 32.841 32.500 -0.079 0.000 0.759 259 K HN 0.235 nan 8.250 nan 0.000 0.454 260 E N 2.183 122.321 120.200 -0.102 0.000 2.462 260 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 260 E C -0.297 176.275 176.600 -0.047 0.000 1.311 260 E CA -0.308 56.043 56.400 -0.081 0.000 1.629 260 E CB 0.467 30.166 29.700 -0.002 0.000 1.510 260 E HN 0.141 nan 8.360 nan 0.000 0.438 261 S N -0.863 114.793 115.700 -0.074 0.000 2.786 261 S HA 0.222 4.692 4.470 -0.000 0.000 0.307 261 S C 1.335 175.892 174.600 -0.071 0.000 1.121 261 S CA -0.372 57.797 58.200 -0.052 0.000 0.975 261 S CB 1.430 64.600 63.200 -0.051 0.000 1.220 261 S HN 0.151 nan 8.310 nan 0.000 0.550 262 S N -1.276 114.391 115.700 -0.055 0.000 2.500 262 S HA -0.038 4.432 4.470 -0.000 0.000 0.239 262 S C 0.745 175.294 174.600 -0.086 0.000 0.989 262 S CA 0.445 58.608 58.200 -0.062 0.000 0.951 262 S CB -1.041 62.134 63.200 -0.042 0.000 0.759 262 S HN 0.975 nan 8.310 nan 0.000 0.523 263 C N 2.253 121.495 119.300 -0.097 0.000 3.362 263 C HA 0.678 5.138 4.460 -0.000 0.000 0.276 263 C C 0.661 175.563 174.990 -0.146 0.000 1.102 263 C CA -0.694 58.251 59.018 -0.121 0.000 1.361 263 C CB -0.451 27.238 27.740 -0.085 0.000 1.822 263 C HN 0.572 nan 8.230 nan 0.000 0.538 264 G N 3.304 111.980 108.800 -0.206 0.000 2.378 264 G HA2 0.400 4.360 3.960 -0.000 0.000 0.255 264 G HA3 0.400 4.360 3.960 -0.000 0.000 0.255 264 G C 0.360 175.171 174.900 -0.148 0.000 1.270 264 G CA 0.012 44.990 45.100 -0.204 0.000 0.876 264 G HN 0.948 nan 8.290 nan 0.000 0.521 265 C N 1.712 120.895 119.300 -0.195 0.000 2.662 265 C HA 0.472 4.932 4.460 -0.000 0.000 0.420 265 C C 1.378 176.287 174.990 -0.136 0.000 1.314 265 C CA -0.361 58.471 59.018 -0.309 0.000 1.963 265 C CB -0.382 26.825 27.740 -0.888 0.000 2.686 265 C HN 0.910 nan 8.230 nan 0.000 0.609 266 A N 2.778 125.577 122.820 -0.035 0.000 2.401 266 A HA 0.648 4.968 4.320 -0.000 0.000 0.259 266 A C 0.559 178.126 177.584 -0.027 0.000 1.103 266 A CA 0.510 52.468 52.037 -0.131 0.000 0.789 266 A CB -0.200 18.599 19.000 -0.334 0.000 1.035 266 A HN 1.991 nan 8.150 nan 0.000 0.491 267 G N 0.311 109.129 108.800 0.029 0.000 2.350 267 G HA2 0.313 4.273 3.960 -0.000 0.000 0.274 267 G HA3 0.313 4.273 3.960 -0.000 0.000 0.274 267 G C -0.828 174.186 174.900 0.190 0.000 1.621 267 G CA -0.513 44.676 45.100 0.148 0.000 0.935 267 G HN 1.121 nan 8.290 nan 0.000 0.694 268 C N 2.294 121.660 119.300 0.111 0.000 2.307 268 C HA 0.564 5.024 4.460 -0.000 0.000 0.340 268 C C 0.498 175.599 174.990 0.184 0.000 1.275 268 C CA -0.556 58.540 59.018 0.129 0.000 1.811 268 C CB 0.224 27.924 27.740 -0.067 0.000 2.372 268 C HN 0.650 nan 8.230 nan 0.000 0.531 269 F N 5.569 125.572 119.950 0.088 0.000 2.515 269 F HA 0.254 4.780 4.527 -0.000 0.000 0.353 269 F C 0.997 176.841 175.800 0.074 0.000 1.213 269 F CA -0.863 57.168 58.000 0.051 0.000 1.194 269 F CB -0.221 38.792 39.000 0.023 0.000 1.488 269 F HN 0.724 nan 8.300 nan 0.000 0.619 270 N N 2.726 121.286 118.700 -0.234 0.000 2.205 270 N HA 0.129 4.868 4.740 -0.000 0.000 0.201 270 N C 1.396 176.757 175.510 -0.249 0.000 1.128 270 N CA 0.506 53.422 53.050 -0.223 0.000 0.867 270 N CB -0.330 37.913 38.487 -0.408 0.000 0.996 270 N HN 0.326 nan 8.380 nan 0.000 0.503 271 A N 1.699 124.260 122.820 -0.432 0.000 1.917 271 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 271 A C -0.144 177.391 177.584 -0.082 0.000 1.182 271 A CA 1.379 53.305 52.037 -0.186 0.000 0.633 271 A CB -1.518 17.422 19.000 -0.100 0.000 0.819 271 A HN 0.317 nan 8.150 nan 0.000 0.448 272 P HA -0.075 nan 4.420 nan 0.000 0.220 272 P C 1.149 178.495 177.300 0.077 0.000 1.148 272 P CA 1.994 65.083 63.100 -0.018 0.000 0.803 272 P CB -0.059 31.530 31.700 -0.185 0.000 0.782 273 T N -6.045 108.552 114.554 0.072 0.000 3.043 273 T HA 0.486 4.835 4.350 -0.000 0.000 0.272 273 T C 1.611 176.434 174.700 0.204 0.000 0.990 273 T CA 0.322 62.509 62.100 0.145 0.000 0.897 273 T CB -0.388 68.566 68.868 0.144 0.000 1.111 273 T HN -0.071 nan 8.240 nan 0.000 0.529 274 A N 1.990 124.929 122.820 0.198 0.000 1.877 274 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 274 A C 2.151 179.922 177.584 0.311 0.000 1.186 274 A CA 1.501 53.638 52.037 0.165 0.000 0.620 274 A CB -0.911 18.208 19.000 0.199 0.000 0.822 274 A HN 0.421 nan 8.150 nan 0.000 0.443 275 L N 0.044 121.535 121.223 0.447 0.000 2.017 275 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 275 L C 2.469 179.599 176.870 0.433 0.000 1.073 275 L CA 2.389 57.544 54.840 0.525 0.000 0.745 275 L CB -1.036 41.206 42.059 0.305 0.000 0.894 275 L HN 0.327 nan 8.230 nan 0.000 0.432 276 G N -2.076 106.898 108.800 0.291 0.000 2.408 276 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 276 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 276 G C 1.573 176.605 174.900 0.220 0.000 1.150 276 G CA 0.832 46.084 45.100 0.252 0.000 0.776 276 G HN 0.474 nan 8.290 nan 0.000 0.542 277 S N 0.019 115.834 115.700 0.190 0.000 2.368 277 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 277 S C 2.015 176.688 174.600 0.122 0.000 1.030 277 S CA 1.051 59.318 58.200 0.111 0.000 0.999 277 S CB -0.458 62.795 63.200 0.089 0.000 0.844 277 S HN 0.554 nan 8.310 nan 0.000 0.459 278 Y N 1.689 122.146 120.300 0.262 0.000 2.181 278 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 278 Y C 2.742 178.833 175.900 0.318 0.000 1.146 278 Y CA 0.684 59.000 58.100 0.361 0.000 1.164 278 Y CB -0.538 38.272 38.460 0.584 0.000 0.982 278 Y HN 0.276 nan 8.280 nan 0.000 0.515 279 A N -0.164 122.754 122.820 0.165 0.000 1.883 279 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 279 A C 2.250 179.622 177.584 -0.353 0.000 1.186 279 A CA 2.437 54.056 52.037 -0.696 0.000 0.624 279 A CB -1.340 16.927 19.000 -1.222 0.000 0.822 279 A HN 0.410 nan 8.150 nan 0.000 0.444 280 T N -0.348 114.196 114.554 -0.016 0.000 2.684 280 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 280 T C 1.883 176.627 174.700 0.074 0.000 1.036 280 T CA 1.693 63.889 62.100 0.160 0.000 1.148 280 T CB -0.476 68.499 68.868 0.178 0.000 0.863 280 T HN 0.169 nan 8.240 nan 0.000 0.436 281 V N 0.563 120.510 119.914 0.053 0.000 2.295 281 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 281 V C 2.097 178.149 176.094 -0.069 0.000 1.049 281 V CA 1.678 63.960 62.300 -0.030 0.000 1.024 281 V CB -0.759 31.021 31.823 -0.072 0.000 0.648 281 V HN 0.414 nan 8.190 nan 0.000 0.447 282 F N 0.419 120.340 119.950 -0.049 0.000 2.171 282 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 282 F C 2.492 178.261 175.800 -0.052 0.000 1.090 282 F CA 2.040 60.013 58.000 -0.045 0.000 1.293 282 F CB -0.323 38.659 39.000 -0.029 0.000 1.013 282 F HN 0.192 nan 8.300 nan 0.000 0.486 283 E N 0.494 120.750 120.200 0.092 0.000 2.031 283 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 283 E C 2.030 178.675 176.600 0.074 0.000 0.994 283 E CA 1.635 58.088 56.400 0.089 0.000 0.800 283 E CB -0.133 29.669 29.700 0.170 0.000 0.752 283 E HN 0.464 nan 8.360 nan 0.000 0.447 284 E N -0.525 119.706 120.200 0.051 0.000 2.160 284 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 284 E C 1.614 178.215 176.600 0.003 0.000 0.991 284 E CA 0.889 57.303 56.400 0.022 0.000 0.810 284 E CB 0.031 29.731 29.700 -0.000 0.000 0.742 284 E HN 0.344 nan 8.360 nan 0.000 0.466 285 M N 0.481 120.073 119.600 -0.014 0.000 2.563 285 M HA 0.048 4.528 4.480 -0.000 0.000 0.231 285 M C -0.160 176.155 176.300 0.024 0.000 1.136 285 M CA 0.209 55.495 55.300 -0.023 0.000 1.026 285 M CB -0.409 32.134 32.600 -0.095 0.000 1.597 285 M HN -0.049 nan 8.290 nan 0.000 0.495 286 N N 1.477 120.205 118.700 0.046 0.000 2.714 286 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 286 N C 0.047 175.611 175.510 0.089 0.000 1.024 286 N CA 0.934 54.020 53.050 0.061 0.000 0.726 286 N CB -1.274 37.240 38.487 0.046 0.000 0.908 286 N HN 0.535 nan 8.380 nan 0.000 0.542 287 A N -0.639 122.263 122.820 0.138 0.000 2.573 287 A HA 0.352 4.672 4.320 -0.000 0.000 0.269 287 A C 1.401 179.157 177.584 0.288 0.000 0.901 287 A CA -0.433 51.743 52.037 0.232 0.000 1.066 287 A CB 0.169 19.361 19.000 0.319 0.000 1.221 287 A HN 0.220 nan 8.150 nan 0.000 0.483 288 L N 0.225 121.531 121.223 0.138 0.000 2.187 288 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 288 L C 3.010 179.882 176.870 0.004 0.000 1.100 288 L CA 1.578 56.446 54.840 0.046 0.000 0.765 288 L CB -0.151 41.879 42.059 -0.049 0.000 0.904 288 L HN 0.763 nan 8.230 nan 0.000 0.437 289 Q N -0.431 119.324 119.800 -0.076 0.000 2.297 289 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 289 Q C 0.983 176.840 176.000 -0.239 0.000 0.981 289 Q CA 1.569 57.256 55.803 -0.194 0.000 0.876 289 Q CB -0.486 28.071 28.738 -0.302 0.000 0.921 289 Q HN 0.606 nan 8.270 nan 0.000 0.446 290 H N -1.084 118.057 119.070 0.118 0.000 2.549 290 H HA 0.130 4.686 4.556 -0.000 0.000 0.279 290 H C 1.048 176.300 175.328 -0.127 0.000 1.018 290 H CA -0.249 55.861 56.048 0.103 0.000 1.175 290 H CB -0.111 29.811 29.762 0.267 0.000 1.485 290 H HN 0.216 nan 8.280 nan 0.000 0.543 291 F N 2.455 122.141 119.950 -0.439 0.000 2.084 291 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 291 F C 2.443 178.012 175.800 -0.384 0.000 1.111 291 F CA 1.722 59.177 58.000 -0.908 0.000 1.224 291 F CB 0.019 38.606 39.000 -0.688 0.000 0.991 291 F HN 0.090 nan 8.300 nan 0.000 0.471 292 E N 0.229 120.256 120.200 -0.287 0.000 2.058 292 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 292 E C 2.286 178.764 176.600 -0.203 0.000 0.997 292 E CA 1.286 57.516 56.400 -0.282 0.000 0.801 292 E CB -0.427 29.226 29.700 -0.078 0.000 0.746 292 E HN 0.467 nan 8.360 nan 0.000 0.450 293 A N 0.638 123.413 122.820 -0.075 0.000 1.883 293 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 293 A C 2.048 179.636 177.584 0.006 0.000 1.186 293 A CA 1.565 53.597 52.037 -0.008 0.000 0.624 293 A CB -1.029 18.015 19.000 0.074 0.000 0.822 293 A HN 0.542 nan 8.150 nan 0.000 0.444 294 F N 0.533 120.399 119.950 -0.140 0.000 2.069 294 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 294 F C 2.423 178.145 175.800 -0.129 0.000 1.113 294 F CA 2.032 59.983 58.000 -0.082 0.000 1.214 294 F CB -0.584 38.375 39.000 -0.068 0.000 0.978 294 F HN 0.303 nan 8.300 nan 0.000 0.474 295 C N -0.732 118.415 119.300 -0.254 0.000 2.467 295 C HA 0.026 4.485 4.460 -0.000 0.000 0.279 295 C C 2.425 177.332 174.990 -0.139 0.000 1.347 295 C CA 1.359 60.197 59.018 -0.301 0.000 1.748 295 C CB -0.953 26.483 27.740 -0.507 0.000 1.977 295 C HN 0.568 nan 8.230 nan 0.000 0.501 296 S N -1.498 114.123 115.700 -0.132 0.000 2.744 296 S HA 0.190 4.660 4.470 -0.000 0.000 0.265 296 S C 1.042 175.607 174.600 -0.058 0.000 1.065 296 S CA 0.064 58.218 58.200 -0.076 0.000 1.191 296 S CB 0.597 63.720 63.200 -0.129 0.000 1.150 296 S HN 0.360 nan 8.310 nan 0.000 0.646 297 V N 1.390 121.255 119.914 -0.081 0.000 3.102 297 V HA 0.123 4.243 4.120 -0.000 0.000 0.225 297 V C 1.560 177.566 176.094 -0.147 0.000 1.301 297 V CA 0.323 62.570 62.300 -0.088 0.000 1.308 297 V CB -0.484 31.304 31.823 -0.058 0.000 1.129 297 V HN 0.213 nan 8.190 nan 0.000 0.502 298 N N 1.945 120.559 118.700 -0.144 0.000 2.069 298 N HA -0.132 4.607 4.740 -0.000 0.000 0.191 298 N C 1.827 177.025 175.510 -0.519 0.000 1.031 298 N CA 1.961 54.918 53.050 -0.156 0.000 0.852 298 N CB -0.732 37.782 38.487 0.046 0.000 1.018 298 N HN 0.514 nan 8.380 nan 0.000 0.423 299 G N 1.639 109.794 108.800 -1.074 0.000 2.433 299 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 299 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 299 G C -0.759 173.297 174.900 -1.407 0.000 1.186 299 G CA 0.582 44.277 45.100 -2.341 0.000 0.779 299 G HN 0.343 nan 8.290 nan 0.000 0.543 300 P HA -0.100 nan 4.420 nan 0.000 0.215 300 P C 1.955 179.119 177.300 -0.227 0.000 1.153 300 P CA 1.314 64.222 63.100 -0.320 0.000 0.853 300 P CB -0.063 31.591 31.700 -0.077 0.000 0.788 301 Q N -1.763 117.910 119.800 -0.212 0.000 2.030 301 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 301 Q C 2.097 178.028 176.000 -0.116 0.000 0.986 301 Q CA 1.499 57.224 55.803 -0.129 0.000 0.843 301 Q CB -0.834 27.848 28.738 -0.095 0.000 0.904 301 Q HN 0.206 nan 8.270 nan 0.000 0.420 302 F N -0.164 119.614 119.950 -0.287 0.000 2.126 302 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 302 F C 1.549 177.199 175.800 -0.249 0.000 1.096 302 F CA 1.404 59.260 58.000 -0.241 0.000 1.255 302 F CB -0.148 38.731 39.000 -0.201 0.000 0.997 302 F HN 0.052 nan 8.300 nan 0.000 0.479 303 Y N 0.225 120.331 120.300 -0.324 0.000 2.546 303 Y HA 0.208 4.758 4.550 -0.000 0.000 0.287 303 Y C 1.810 177.597 175.900 -0.188 0.000 1.158 303 Y CA 0.552 58.495 58.100 -0.262 0.000 1.307 303 Y CB -0.373 37.924 38.460 -0.272 0.000 1.036 303 Y HN 0.181 nan 8.280 nan 0.000 0.532 304 G N 0.943 109.704 108.800 -0.065 0.000 2.221 304 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.265 304 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.265 304 G C -0.277 174.614 174.900 -0.014 0.000 1.041 304 G CA 0.198 45.265 45.100 -0.055 0.000 0.807 304 G HN 0.279 nan 8.290 nan 0.000 0.502 305 L N 0.255 121.477 121.223 -0.003 0.000 2.322 305 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 305 L C -1.605 175.258 176.870 -0.011 0.000 1.012 305 L CA -2.611 52.235 54.840 0.011 0.000 0.815 305 L CB 1.742 43.841 42.059 0.067 0.000 1.295 305 L HN -0.079 nan 8.230 nan 0.000 0.438 306 P HA 0.047 nan 4.420 nan 0.000 0.269 306 P C -0.500 176.783 177.300 -0.028 0.000 1.209 306 P CA -0.194 62.889 63.100 -0.029 0.000 0.776 306 P CB 0.761 32.439 31.700 -0.036 0.000 0.876 307 V N 3.548 123.436 119.914 -0.044 0.000 2.686 307 V HA 0.023 4.143 4.120 -0.000 0.000 0.295 307 V C 1.076 177.120 176.094 -0.084 0.000 1.055 307 V CA -0.323 61.944 62.300 -0.056 0.000 1.050 307 V CB -0.176 31.607 31.823 -0.067 0.000 0.984 307 V HN 0.552 nan 8.190 nan 0.000 0.482 308 N N 3.656 122.294 118.700 -0.104 0.000 2.407 308 N HA -0.008 4.732 4.740 -0.000 0.000 0.250 308 N C 0.515 175.883 175.510 -0.235 0.000 1.236 308 N CA 0.088 53.048 53.050 -0.150 0.000 0.879 308 N CB 0.685 39.078 38.487 -0.157 0.000 1.088 308 N HN 0.854 nan 8.380 nan 0.000 0.450 309 D N -2.137 118.131 120.400 -0.220 0.000 2.398 309 D HA -0.028 4.612 4.640 -0.000 0.000 0.210 309 D C 0.348 176.447 176.300 -0.335 0.000 1.094 309 D CA -0.058 53.791 54.000 -0.251 0.000 0.839 309 D CB -0.210 40.525 40.800 -0.109 0.000 0.963 309 D HN 0.461 nan 8.370 nan 0.000 0.506 310 T N -2.347 112.014 114.554 -0.322 0.000 2.927 310 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 310 T C -0.343 174.076 174.700 -0.467 0.000 0.998 310 T CA -0.783 61.171 62.100 -0.243 0.000 1.019 310 T CB 1.161 69.979 68.868 -0.083 0.000 1.061 310 T HN -0.083 nan 8.240 nan 0.000 0.518 311 F N 0.309 120.245 119.950 -0.022 0.000 2.561 311 F HA 0.715 5.242 4.527 -0.000 0.000 0.321 311 F C 0.145 175.930 175.800 -0.026 0.000 1.065 311 F CA -1.316 56.670 58.000 -0.022 0.000 0.934 311 F CB 1.838 40.831 39.000 -0.011 0.000 1.215 311 F HN 0.758 nan 8.300 nan 0.000 0.471 312 I N -1.644 119.014 120.570 0.146 0.000 3.108 312 I HA 0.743 4.912 4.170 -0.000 0.000 0.312 312 I C -1.500 174.682 176.117 0.109 0.000 1.095 312 I CA -0.890 60.462 61.300 0.085 0.000 1.000 312 I CB 2.617 40.617 38.000 0.002 0.000 1.229 312 I HN 0.502 nan 8.210 nan 0.000 0.454 313 E N 2.607 122.860 120.200 0.088 0.000 2.234 313 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 313 E C -1.667 175.008 176.600 0.124 0.000 0.877 313 E CA -0.756 55.708 56.400 0.106 0.000 0.758 313 E CB 2.848 32.602 29.700 0.089 0.000 1.170 313 E HN 0.377 nan 8.360 nan 0.000 0.415 314 L N 2.190 123.515 121.223 0.171 0.000 2.322 314 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 314 L C -0.603 176.494 176.870 0.378 0.000 1.036 314 L CA -0.747 54.252 54.840 0.264 0.000 0.807 314 L CB 1.581 43.797 42.059 0.261 0.000 1.226 314 L HN 0.288 nan 8.230 nan 0.000 0.433 315 V N 1.908 122.016 119.914 0.322 0.000 2.628 315 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 315 V C 0.332 176.389 176.094 -0.062 0.000 1.045 315 V CA -0.895 61.504 62.300 0.165 0.000 0.905 315 V CB 1.781 33.638 31.823 0.057 0.000 0.997 315 V HN 0.645 nan 8.190 nan 0.000 0.436 316 R N 2.601 122.802 120.500 -0.500 0.000 4.496 316 R HA 0.215 4.555 4.340 -0.000 0.000 0.211 316 R C -0.312 175.725 176.300 -0.438 0.000 1.738 316 R CA 0.021 55.560 56.100 -0.935 0.000 1.528 316 R CB -0.073 29.474 30.300 -1.255 0.000 1.414 316 R HN 0.768 nan 8.270 nan 0.000 0.812 317 E N 1.027 121.073 120.200 -0.257 0.000 2.171 317 E HA 0.124 4.474 4.350 -0.000 0.000 0.271 317 E C -0.945 175.581 176.600 -0.123 0.000 0.916 317 E CA -0.685 55.622 56.400 -0.155 0.000 0.774 317 E CB 2.124 31.774 29.700 -0.084 0.000 1.128 317 E HN 0.292 nan 8.360 nan 0.000 0.403 318 E N 2.577 122.711 120.200 -0.111 0.000 2.366 318 E HA 0.010 4.360 4.350 -0.000 0.000 0.266 318 E C -0.400 176.175 176.600 -0.042 0.000 1.015 318 E CA 0.466 56.819 56.400 -0.079 0.000 0.906 318 E CB 0.659 30.316 29.700 -0.072 0.000 0.979 318 E HN 0.294 nan 8.360 nan 0.000 0.443 319 Q N 2.080 121.865 119.800 -0.024 0.000 2.456 319 Q HA 0.276 4.616 4.340 -0.000 0.000 0.283 319 Q C -0.862 175.139 176.000 0.001 0.000 1.084 319 Q CA -0.931 54.870 55.803 -0.003 0.000 0.801 319 Q CB 2.298 31.045 28.738 0.014 0.000 1.434 319 Q HN 0.422 nan 8.270 nan 0.000 0.419 320 Q N 1.240 121.044 119.800 0.007 0.000 2.257 320 Q HA 0.367 4.707 4.340 -0.000 0.000 0.255 320 Q C -0.689 175.320 176.000 0.015 0.000 0.920 320 Q CA -0.393 55.413 55.803 0.005 0.000 0.927 320 Q CB 2.091 30.833 28.738 0.005 0.000 1.229 320 Q HN 0.383 nan 8.270 nan 0.000 0.433 321 V N 2.140 122.058 119.914 0.006 0.000 2.530 321 V HA 0.202 4.321 4.120 -0.000 0.000 0.282 321 V C 0.489 176.592 176.094 0.015 0.000 1.048 321 V CA -0.544 61.763 62.300 0.011 0.000 0.997 321 V CB 1.030 32.844 31.823 -0.015 0.000 0.987 321 V HN 0.889 nan 8.190 nan 0.000 0.477 322 A N 4.303 127.144 122.820 0.035 0.000 2.587 322 A HA 0.081 4.401 4.320 -0.000 0.000 0.233 322 A C 1.306 178.901 177.584 0.018 0.000 1.049 322 A CA -0.000 52.060 52.037 0.039 0.000 0.754 322 A CB 0.061 19.103 19.000 0.070 0.000 0.977 322 A HN 0.911 nan 8.150 nan 0.000 0.509 323 E N 0.449 120.658 120.200 0.015 0.000 2.107 323 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 323 E C 0.705 177.303 176.600 -0.003 0.000 0.982 323 E CA 1.505 57.905 56.400 -0.000 0.000 0.809 323 E CB -0.135 29.568 29.700 0.005 0.000 0.756 323 E HN 0.842 nan 8.360 nan 0.000 0.459 324 S N -0.865 114.847 115.700 0.019 0.000 2.615 324 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 324 S C -0.673 173.958 174.600 0.052 0.000 1.161 324 S CA -0.949 57.267 58.200 0.027 0.000 0.817 324 S CB 1.467 64.681 63.200 0.024 0.000 1.131 324 S HN 0.022 nan 8.310 nan 0.000 0.467 325 I N 1.071 121.673 120.570 0.054 0.000 2.499 325 I HA 0.610 4.780 4.170 -0.000 0.000 0.288 325 I C 0.191 176.344 176.117 0.060 0.000 1.048 325 I CA -1.008 60.339 61.300 0.079 0.000 1.062 325 I CB 1.936 39.984 38.000 0.080 0.000 1.238 325 I HN 0.970 nan 8.210 nan 0.000 0.426 326 A N 7.509 130.374 122.820 0.075 0.000 2.492 326 A HA 0.523 4.843 4.320 -0.000 0.000 0.254 326 A C -0.250 177.363 177.584 0.048 0.000 1.091 326 A CA 0.155 52.226 52.037 0.056 0.000 0.768 326 A CB 0.038 19.072 19.000 0.057 0.000 1.028 326 A HN 0.674 nan 8.150 nan 0.000 0.498 327 L N 1.872 123.115 121.223 0.033 0.000 2.416 327 L HA 0.325 4.665 4.340 -0.000 0.000 0.263 327 L C 1.729 178.617 176.870 0.030 0.000 1.065 327 L CA -0.693 54.163 54.840 0.026 0.000 0.798 327 L CB 0.915 42.986 42.059 0.020 0.000 1.267 327 L HN 0.832 nan 8.230 nan 0.000 0.467 328 T N -1.067 113.504 114.554 0.028 0.000 2.759 328 T HA -0.151 4.198 4.350 -0.000 0.000 0.269 328 T C 0.600 175.312 174.700 0.020 0.000 1.042 328 T CA 1.573 63.687 62.100 0.024 0.000 1.140 328 T CB -0.092 68.790 68.868 0.024 0.000 0.864 328 T HN 0.540 nan 8.240 nan 0.000 0.455 329 D N -0.800 119.614 120.400 0.023 0.000 2.514 329 D HA 0.237 4.877 4.640 -0.000 0.000 0.225 329 D C 0.387 176.691 176.300 0.006 0.000 1.159 329 D CA 0.019 54.026 54.000 0.011 0.000 0.823 329 D CB 0.737 41.544 40.800 0.012 0.000 1.097 329 D HN 0.245 nan 8.370 nan 0.000 0.519 330 D N -0.695 119.728 120.400 0.038 0.000 3.344 330 D HA 0.265 4.905 4.640 -0.000 0.000 0.308 330 D C -0.881 175.454 176.300 0.058 0.000 1.356 330 D CA -0.025 54.010 54.000 0.058 0.000 0.998 330 D CB 1.204 42.105 40.800 0.168 0.000 1.370 330 D HN -0.036 nan 8.370 nan 0.000 0.610 331 T N -1.272 113.327 114.554 0.075 0.000 2.916 331 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 331 T C -0.713 174.015 174.700 0.046 0.000 1.064 331 T CA -0.810 61.321 62.100 0.051 0.000 1.011 331 T CB 0.954 69.852 68.868 0.049 0.000 1.152 331 T HN 0.279 nan 8.240 nan 0.000 0.510 332 L N 1.950 123.178 121.223 0.007 0.000 2.313 332 L HA 0.606 4.946 4.340 -0.000 0.000 0.283 332 L C -0.897 175.984 176.870 0.018 0.000 1.013 332 L CA -1.177 53.647 54.840 -0.027 0.000 0.816 332 L CB 1.858 43.811 42.059 -0.176 0.000 1.236 332 L HN 0.595 nan 8.230 nan 0.000 0.419 333 V N 6.293 126.215 119.914 0.012 0.000 2.348 333 V HA 0.294 4.414 4.120 -0.000 0.000 0.270 333 V C -1.828 174.275 176.094 0.016 0.000 1.037 333 V CA -1.410 60.837 62.300 -0.088 0.000 0.872 333 V CB 0.962 32.532 31.823 -0.422 0.000 1.002 333 V HN 0.618 nan 8.190 nan 0.000 0.464 334 P HA 0.120 nan 4.420 nan 0.000 0.274 334 P C -0.397 176.957 177.300 0.089 0.000 1.246 334 P CA -0.548 62.633 63.100 0.136 0.000 0.795 334 P CB 0.664 32.383 31.700 0.032 0.000 1.006 335 F N 3.388 123.318 119.950 -0.034 0.000 2.571 335 F HA 0.060 4.586 4.527 -0.000 0.000 0.384 335 F C 1.150 176.947 175.800 -0.005 0.000 1.058 335 F CA 0.347 58.343 58.000 -0.007 0.000 1.200 335 F CB -0.710 38.278 39.000 -0.020 0.000 1.077 335 F HN 0.267 nan 8.300 nan 0.000 0.558 336 L N 3.981 124.961 121.223 -0.406 0.000 4.406 336 L HA -0.225 4.115 4.340 -0.000 0.000 0.406 336 L C 0.681 177.461 176.870 -0.151 0.000 1.133 336 L CA 0.057 54.692 54.840 -0.342 0.000 0.974 336 L CB -2.433 39.378 42.059 -0.412 0.000 2.152 336 L HN 0.842 nan 8.230 nan 0.000 0.736 337 A N 0.705 123.461 122.820 -0.106 0.000 2.584 337 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 337 A C 1.716 179.268 177.584 -0.054 0.000 1.043 337 A CA 1.461 53.458 52.037 -0.067 0.000 0.756 337 A CB -0.046 18.904 19.000 -0.083 0.000 0.963 337 A HN 1.671 nan 8.150 nan 0.000 0.511 338 G N 1.706 110.487 108.800 -0.031 0.000 2.184 338 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 338 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 338 G C 0.034 174.919 174.900 -0.024 0.000 0.975 338 G CA 0.755 45.843 45.100 -0.021 0.000 0.642 338 G HN 0.948 nan 8.290 nan 0.000 0.536 339 E N 0.321 120.498 120.200 -0.037 0.000 2.248 339 E HA 0.501 4.850 4.350 -0.000 0.000 0.272 339 E C -0.315 176.268 176.600 -0.028 0.000 1.008 339 E CA -0.433 55.946 56.400 -0.036 0.000 0.856 339 E CB 0.924 30.590 29.700 -0.056 0.000 1.120 339 E HN 0.081 nan 8.360 nan 0.000 0.397 340 T N 1.725 116.265 114.554 -0.023 0.000 2.729 340 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 340 T C 0.008 174.694 174.700 -0.023 0.000 0.928 340 T CA -0.594 61.493 62.100 -0.020 0.000 1.045 340 T CB 0.218 69.073 68.868 -0.021 0.000 0.902 340 T HN 0.321 nan 8.240 nan 0.000 0.500 341 V N 2.477 122.382 119.914 -0.014 0.000 2.732 341 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 341 V C 1.139 177.227 176.094 -0.009 0.000 1.053 341 V CA -1.043 61.257 62.300 0.000 0.000 0.957 341 V CB 1.883 33.721 31.823 0.026 0.000 1.018 341 V HN 0.703 nan 8.190 nan 0.000 0.452 342 R N 1.696 122.197 120.500 0.001 0.000 2.066 342 R HA 0.243 4.583 4.340 -0.000 0.000 0.224 342 R C -0.154 176.012 176.300 -0.223 0.000 1.122 342 R CA 0.696 56.723 56.100 -0.122 0.000 0.974 342 R CB 0.164 30.413 30.300 -0.084 0.000 0.871 342 R HN 0.765 nan 8.270 nan 0.000 0.435 343 W N 0.500 121.794 121.300 -0.010 0.000 2.529 343 W HA 0.404 5.063 4.660 -0.000 0.000 0.321 343 W C -0.608 175.922 176.519 0.018 0.000 1.047 343 W CA -0.565 56.778 57.345 -0.005 0.000 1.216 343 W CB 1.845 31.293 29.460 -0.021 0.000 1.357 343 W HN -0.030 nan 8.180 nan 0.000 0.489 344 S N 0.684 116.531 115.700 0.245 0.000 2.548 344 S HA 0.699 5.169 4.470 -0.000 0.000 0.286 344 S C -0.859 173.840 174.600 0.165 0.000 1.098 344 S CA -1.044 57.254 58.200 0.164 0.000 0.930 344 S CB 1.223 64.476 63.200 0.089 0.000 1.070 344 S HN 0.199 nan 8.310 nan 0.000 0.480 345 V N 2.614 122.603 119.914 0.125 0.000 2.740 345 V HA 0.201 4.320 4.120 -0.000 0.000 0.303 345 V C 0.968 177.105 176.094 0.073 0.000 1.054 345 V CA -0.163 62.193 62.300 0.092 0.000 1.106 345 V CB 0.593 32.444 31.823 0.046 0.000 0.957 345 V HN 0.972 nan 8.190 nan 0.000 0.486 346 K N 0.000 120.440 120.400 0.067 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.319 56.287 0.053 0.000 0.838 346 K CB 0.000 32.533 32.500 0.055 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543