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 2afn_1_C DATA FIRST_RESID 9 DATA SEQUENCE IAALPRQKVE LVDPPFVHAH SQVAEGGPKV VEFTMVIEEK KIVIDDAGTE DATA SEQUENCE VHAMAFNGTV PGPLMVVHQD DYLELTLINP ETNTLMHNID FHAATGALGG DATA SEQUENCE GGLTEINPGE KTILRFKATK PGVFVYHCAP PGMVPWHVVS GMNGAIMVLP DATA SEQUENCE REGLHDGKGK ALTYDKIYYV GEQDFYVPRD ENGKYKKYEA PGDAYEDTVK DATA SEQUENCE VMRTLTPTHV VFNGAVGALT GDKAMTAAVG EKVLIVHSQA NRDTRPHLIG DATA SEQUENCE GHGDYVWATG KFNTPPDVDQ ETWFIPGGAA GAAFYTFQQP GIYAYVNHNL DATA SEQUENCE IEAFELGAAA HFKVTGEWND DLMTSVLAPS G 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.007 176.117 -0.184 0.000 1.063 9 I CA 0.000 61.157 61.300 -0.239 0.000 1.566 9 I CB 0.000 37.745 38.000 -0.425 0.000 1.214 10 A N 1.241 123.984 122.820 -0.128 0.000 1.978 10 A HA 0.011 4.332 4.320 0.000 0.000 0.220 10 A C 2.220 179.757 177.584 -0.077 0.000 1.170 10 A CA 2.220 54.199 52.037 -0.097 0.000 0.636 10 A CB -0.432 18.526 19.000 -0.071 0.000 0.810 10 A HN 0.454 nan 8.150 nan 0.000 0.448 11 A N -0.930 121.849 122.820 -0.067 0.000 2.167 11 A HA 0.363 4.683 4.320 0.000 0.000 0.214 11 A C 0.927 178.482 177.584 -0.048 0.000 1.151 11 A CA -0.095 51.913 52.037 -0.049 0.000 0.735 11 A CB -0.306 18.672 19.000 -0.037 0.000 0.802 11 A HN 0.421 nan 8.150 nan 0.000 0.467 12 L N 2.126 123.311 121.223 -0.064 0.000 2.410 12 L HA 0.182 4.522 4.340 0.000 0.000 0.273 12 L C -1.933 174.909 176.870 -0.047 0.000 1.152 12 L CA -1.645 53.166 54.840 -0.048 0.000 0.855 12 L CB 0.558 42.581 42.059 -0.061 0.000 1.129 12 L HN 0.164 nan 8.230 nan 0.000 0.463 13 P HA 0.089 nan 4.420 nan 0.000 0.266 13 P C -0.915 176.361 177.300 -0.040 0.000 1.195 13 P CA 0.082 63.161 63.100 -0.034 0.000 0.768 13 P CB 0.626 32.310 31.700 -0.025 0.000 0.838 14 R N 1.737 122.206 120.500 -0.051 0.000 2.787 14 R HA 0.610 4.950 4.340 0.000 0.000 0.271 14 R C -0.050 176.208 176.300 -0.071 0.000 0.993 14 R CA -0.842 55.220 56.100 -0.064 0.000 0.993 14 R CB 1.742 31.999 30.300 -0.071 0.000 1.155 14 R HN 0.528 nan 8.270 nan 0.000 0.486 15 Q N 1.547 121.288 119.800 -0.098 0.000 2.327 15 Q HA 0.253 4.593 4.340 0.000 0.000 0.265 15 Q C -1.687 174.200 176.000 -0.189 0.000 0.993 15 Q CA -0.633 55.100 55.803 -0.116 0.000 0.885 15 Q CB 2.190 30.871 28.738 -0.095 0.000 1.379 15 Q HN 0.429 nan 8.270 nan 0.000 0.408 16 K N 1.937 122.229 120.400 -0.180 0.000 2.172 16 K HA 0.544 4.864 4.320 0.000 0.000 0.276 16 K C -1.043 175.383 176.600 -0.290 0.000 1.013 16 K CA -0.415 55.728 56.287 -0.241 0.000 0.913 16 K CB 1.720 34.126 32.500 -0.156 0.000 1.055 16 K HN 0.351 nan 8.250 nan 0.000 0.461 17 V N 3.104 122.729 119.914 -0.482 0.000 2.581 17 V HA 0.216 4.336 4.120 0.000 0.000 0.303 17 V C -0.432 175.480 176.094 -0.304 0.000 1.041 17 V CA -0.837 61.169 62.300 -0.491 0.000 0.907 17 V CB 1.784 33.051 31.823 -0.925 0.000 0.994 17 V HN 0.736 nan 8.190 nan 0.000 0.442 18 E N 4.053 124.165 120.200 -0.147 0.000 2.174 18 E HA 0.487 4.838 4.350 0.000 0.000 0.282 18 E C -1.077 175.568 176.600 0.075 0.000 0.992 18 E CA -0.451 55.940 56.400 -0.015 0.000 0.803 18 E CB 1.778 31.487 29.700 0.016 0.000 1.090 18 E HN 0.467 nan 8.360 nan 0.000 0.396 19 L N 3.025 124.336 121.223 0.147 0.000 2.375 19 L HA 0.374 4.715 4.340 0.000 0.000 0.271 19 L C 0.065 177.066 176.870 0.218 0.000 1.107 19 L CA -0.809 54.175 54.840 0.240 0.000 0.806 19 L CB 0.952 43.160 42.059 0.249 0.000 1.146 19 L HN 0.333 nan 8.230 nan 0.000 0.447 20 V N -1.872 118.200 119.914 0.264 0.000 2.769 20 V HA 0.509 4.630 4.120 0.000 0.000 0.312 20 V C -0.601 175.646 176.094 0.255 0.000 1.061 20 V CA -1.062 61.378 62.300 0.234 0.000 0.931 20 V CB 1.858 33.824 31.823 0.239 0.000 1.010 20 V HN 0.552 nan 8.190 nan 0.000 0.433 21 D N 3.753 124.294 120.400 0.235 0.000 2.414 21 D HA 0.337 4.977 4.640 0.000 0.000 0.242 21 D C -2.421 174.033 176.300 0.255 0.000 1.129 21 D CA -0.937 53.197 54.000 0.223 0.000 0.885 21 D CB 0.738 41.648 40.800 0.183 0.000 1.198 21 D HN 0.506 nan 8.370 nan 0.000 0.437 22 P HA 0.068 nan 4.420 nan 0.000 0.270 22 P C -1.734 175.550 177.300 -0.026 0.000 1.223 22 P CA -0.843 62.319 63.100 0.102 0.000 0.785 22 P CB 0.201 31.902 31.700 0.002 0.000 0.923 23 P HA 0.002 nan 4.420 nan 0.000 0.245 23 P C -0.257 176.960 177.300 -0.139 0.000 1.212 23 P CA 0.618 63.562 63.100 -0.261 0.000 0.774 23 P CB 0.086 31.516 31.700 -0.451 0.000 0.999 24 F N 0.084 120.152 119.950 0.197 0.000 2.380 24 F HA 0.254 4.781 4.527 0.000 0.000 0.325 24 F C 1.096 176.990 175.800 0.156 0.000 1.136 24 F CA -0.624 57.479 58.000 0.171 0.000 1.171 24 F CB 0.402 39.487 39.000 0.141 0.000 1.230 24 F HN -0.357 nan 8.300 nan 0.000 0.554 25 V N 0.317 120.423 119.914 0.320 0.000 2.680 25 V HA 0.270 4.391 4.120 0.000 0.000 0.309 25 V C -0.456 175.762 176.094 0.207 0.000 1.052 25 V CA -1.155 61.254 62.300 0.181 0.000 0.908 25 V CB 1.631 33.497 31.823 0.072 0.000 1.001 25 V HN 0.849 nan 8.190 nan 0.000 0.431 26 H N 2.270 121.491 119.070 0.251 0.000 2.822 26 H HA 0.567 5.124 4.556 0.000 0.000 0.373 26 H C 0.311 175.826 175.328 0.311 0.000 1.223 26 H CA 0.272 56.466 56.048 0.243 0.000 1.436 26 H CB 0.336 30.242 29.762 0.241 0.000 1.439 26 H HN 0.903 nan 8.280 nan 0.000 0.618 27 A N 2.661 125.722 122.820 0.403 0.000 2.498 27 A HA 0.355 4.676 4.320 0.000 0.000 0.239 27 A C -0.034 177.788 177.584 0.397 0.000 1.068 27 A CA 0.498 52.691 52.037 0.260 0.000 0.766 27 A CB -0.485 18.607 19.000 0.154 0.000 1.003 27 A HN 1.100 nan 8.150 nan 0.000 0.497 28 H N -0.883 118.279 119.070 0.152 0.000 2.935 28 H HA 0.558 5.115 4.556 0.000 0.000 0.297 28 H C -1.248 174.151 175.328 0.118 0.000 1.423 28 H CA -0.300 55.849 56.048 0.168 0.000 1.161 28 H CB 0.393 30.243 29.762 0.146 0.000 1.841 28 H HN 0.754 nan 8.280 nan 0.000 0.506 29 S N 0.392 116.216 115.700 0.206 0.000 2.475 29 S HA 0.235 4.705 4.470 0.000 0.000 0.298 29 S C 0.734 175.504 174.600 0.282 0.000 1.119 29 S CA -0.826 57.438 58.200 0.107 0.000 1.085 29 S CB 2.788 66.026 63.200 0.062 0.000 1.028 29 S HN 0.702 nan 8.310 nan 0.000 0.489 30 Q N 0.798 120.653 119.800 0.092 0.000 2.049 30 Q HA 0.053 4.393 4.340 0.000 0.000 0.198 30 Q C 0.050 176.188 176.000 0.229 0.000 0.971 30 Q CA 0.911 56.777 55.803 0.105 0.000 0.833 30 Q CB -0.058 28.556 28.738 -0.206 0.000 0.896 30 Q HN 0.611 nan 8.270 nan 0.000 0.434 31 V N 1.689 121.644 119.914 0.069 0.000 2.432 31 V HA 0.294 4.414 4.120 0.000 0.000 0.275 31 V C -0.074 175.935 176.094 -0.141 0.000 1.043 31 V CA -0.704 61.599 62.300 0.004 0.000 0.925 31 V CB 0.995 32.794 31.823 -0.040 0.000 0.985 31 V HN 0.255 nan 8.190 nan 0.000 0.466 32 A N 3.912 126.515 122.820 -0.362 0.000 2.548 32 A HA 0.106 4.426 4.320 0.000 0.000 0.247 32 A C 1.138 178.562 177.584 -0.266 0.000 1.067 32 A CA 0.086 51.748 52.037 -0.626 0.000 0.757 32 A CB -0.114 18.599 19.000 -0.478 0.000 0.996 32 A HN 0.980 nan 8.150 nan 0.000 0.504 33 E N 1.887 121.958 120.200 -0.215 0.000 2.152 33 E HA 0.036 4.386 4.350 0.000 0.000 0.192 33 E C 1.257 177.806 176.600 -0.085 0.000 0.983 33 E CA 1.066 57.399 56.400 -0.110 0.000 0.818 33 E CB 0.136 29.792 29.700 -0.073 0.000 0.758 33 E HN 0.844 nan 8.360 nan 0.000 0.467 34 G N -0.372 108.374 108.800 -0.090 0.000 3.198 34 G HA2 0.483 4.443 3.960 0.000 0.000 0.166 34 G HA3 0.483 4.443 3.960 0.000 0.000 0.166 34 G C -0.259 174.609 174.900 -0.053 0.000 1.134 34 G CA -0.141 44.924 45.100 -0.058 0.000 0.941 34 G HN 0.248 nan 8.290 nan 0.000 0.639 35 G N -0.524 108.257 108.800 -0.031 0.000 2.531 35 G HA2 0.616 4.576 3.960 0.000 0.000 0.313 35 G HA3 0.616 4.576 3.960 0.000 0.000 0.313 35 G C -2.768 172.132 174.900 -0.000 0.000 1.238 35 G CA -1.202 43.889 45.100 -0.014 0.000 0.994 35 G HN 0.403 nan 8.290 nan 0.000 0.493 36 P HA 0.146 nan 4.420 nan 0.000 0.264 36 P C -0.440 176.905 177.300 0.074 0.000 1.183 36 P CA 0.366 63.499 63.100 0.056 0.000 0.763 36 P CB 0.559 32.310 31.700 0.084 0.000 0.807 37 K N 0.971 121.422 120.400 0.085 0.000 2.466 37 K HA 0.565 4.885 4.320 0.000 0.000 0.260 37 K C -1.392 175.268 176.600 0.100 0.000 1.011 37 K CA -1.028 55.298 56.287 0.064 0.000 0.871 37 K CB 0.914 33.425 32.500 0.018 0.000 1.404 37 K HN 0.023 nan 8.250 nan 0.000 0.450 38 V N 1.693 121.628 119.914 0.034 0.000 2.333 38 V HA 0.198 4.318 4.120 0.000 0.000 0.274 38 V C -0.390 175.680 176.094 -0.040 0.000 1.028 38 V CA -0.846 61.464 62.300 0.017 0.000 0.851 38 V CB 1.237 33.021 31.823 -0.065 0.000 1.000 38 V HN 0.478 nan 8.190 nan 0.000 0.456 39 V N 5.124 125.011 119.914 -0.045 0.000 2.383 39 V HA 0.382 4.502 4.120 0.000 0.000 0.275 39 V C 0.142 176.104 176.094 -0.219 0.000 1.036 39 V CA -0.645 61.570 62.300 -0.141 0.000 0.889 39 V CB 1.241 33.032 31.823 -0.052 0.000 0.985 39 V HN 0.890 nan 8.190 nan 0.000 0.459 40 E N 4.178 124.158 120.200 -0.366 0.000 2.191 40 E HA 0.670 5.020 4.350 0.000 0.000 0.278 40 E C -1.427 174.845 176.600 -0.547 0.000 0.972 40 E CA -0.275 55.944 56.400 -0.302 0.000 0.804 40 E CB 1.755 31.344 29.700 -0.186 0.000 1.110 40 E HN 0.550 nan 8.360 nan 0.000 0.394 41 F N 0.375 120.283 119.950 -0.070 0.000 2.576 41 F HA 0.444 4.971 4.527 0.000 0.000 0.313 41 F C -0.048 175.735 175.800 -0.028 0.000 1.078 41 F CA -0.736 57.229 58.000 -0.058 0.000 0.921 41 F CB 2.475 41.440 39.000 -0.058 0.000 1.232 41 F HN 0.164 nan 8.300 nan 0.000 0.459 42 T N 3.613 118.269 114.554 0.171 0.000 2.848 42 T HA 0.651 5.001 4.350 0.000 0.000 0.285 42 T C -0.612 174.161 174.700 0.122 0.000 0.995 42 T CA -0.653 61.515 62.100 0.113 0.000 0.970 42 T CB 1.296 70.204 68.868 0.066 0.000 0.976 42 T HN 0.402 nan 8.240 nan 0.000 0.441 43 M N 2.697 122.363 119.600 0.110 0.000 2.457 43 M HA 0.577 5.057 4.480 0.000 0.000 0.300 43 M C -1.229 175.151 176.300 0.133 0.000 1.141 43 M CA -1.031 54.344 55.300 0.126 0.000 0.901 43 M CB 2.656 35.326 32.600 0.116 0.000 1.687 43 M HN 0.271 nan 8.290 nan 0.000 0.449 44 V N 3.640 123.632 119.914 0.129 0.000 2.495 44 V HA 0.494 4.615 4.120 0.000 0.000 0.298 44 V C -0.189 175.958 176.094 0.089 0.000 1.031 44 V CA -0.711 61.649 62.300 0.099 0.000 0.871 44 V CB 2.079 33.945 31.823 0.071 0.000 0.988 44 V HN 0.707 nan 8.190 nan 0.000 0.432 45 I N 4.012 124.607 120.570 0.042 0.000 2.474 45 I HA 0.319 4.489 4.170 0.000 0.000 0.287 45 I C 0.290 176.352 176.117 -0.092 0.000 1.048 45 I CA 0.175 61.420 61.300 -0.091 0.000 1.383 45 I CB 0.725 38.602 38.000 -0.205 0.000 1.412 45 I HN 0.639 nan 8.210 nan 0.000 0.531 46 E N 5.749 125.870 120.200 -0.133 0.000 2.244 46 E HA 0.271 4.621 4.350 0.000 0.000 0.260 46 E C -1.262 175.271 176.600 -0.113 0.000 0.884 46 E CA -0.600 55.750 56.400 -0.082 0.000 0.777 46 E CB 1.603 31.280 29.700 -0.037 0.000 1.197 46 E HN 0.499 nan 8.360 nan 0.000 0.416 47 E N 4.029 124.185 120.200 -0.073 0.000 2.152 47 E HA 0.164 4.515 4.350 0.000 0.000 0.285 47 E C -0.406 176.178 176.600 -0.027 0.000 1.043 47 E CA -0.181 56.184 56.400 -0.058 0.000 0.839 47 E CB 0.759 30.460 29.700 0.003 0.000 1.069 47 E HN 0.317 nan 8.360 nan 0.000 0.399 48 K N 1.952 122.324 120.400 -0.047 0.000 2.512 48 K HA 0.443 4.763 4.320 0.000 0.000 0.263 48 K C -0.953 175.583 176.600 -0.107 0.000 0.966 48 K CA -1.066 55.188 56.287 -0.054 0.000 0.851 48 K CB 1.854 34.322 32.500 -0.054 0.000 1.395 48 K HN 0.057 nan 8.250 nan 0.000 0.440 49 K N 2.227 122.533 120.400 -0.157 0.000 2.205 49 K HA 0.368 4.688 4.320 0.000 0.000 0.279 49 K C -0.294 176.188 176.600 -0.197 0.000 1.027 49 K CA -0.618 55.504 56.287 -0.275 0.000 0.932 49 K CB 0.604 32.925 32.500 -0.298 0.000 1.032 49 K HN 0.641 nan 8.250 nan 0.000 0.466 50 I N -0.368 120.067 120.570 -0.226 0.000 2.730 50 I HA 0.440 4.610 4.170 0.000 0.000 0.298 50 I C -0.842 175.137 176.117 -0.230 0.000 1.089 50 I CA -1.261 59.924 61.300 -0.192 0.000 1.041 50 I CB 2.034 39.930 38.000 -0.174 0.000 1.235 50 I HN 0.094 nan 8.210 nan 0.000 0.423 51 V N 5.730 125.535 119.914 -0.182 0.000 2.370 51 V HA 0.278 4.399 4.120 0.000 0.000 0.279 51 V C 0.999 176.972 176.094 -0.201 0.000 1.029 51 V CA -0.388 61.801 62.300 -0.186 0.000 0.870 51 V CB 1.321 33.070 31.823 -0.122 0.000 0.984 51 V HN 0.838 nan 8.190 nan 0.000 0.451 52 I N 0.414 120.814 120.570 -0.283 0.000 3.968 52 I HA 0.395 4.566 4.170 0.000 0.000 0.328 52 I C 0.216 176.227 176.117 -0.177 0.000 1.290 52 I CA 0.064 61.199 61.300 -0.275 0.000 1.163 52 I CB 0.424 38.131 38.000 -0.488 0.000 1.024 52 I HN 0.667 nan 8.210 nan 0.000 0.413 53 D N -0.149 120.167 120.400 -0.140 0.000 2.626 53 D HA 0.096 4.736 4.640 0.000 0.000 0.278 53 D C -0.096 176.189 176.300 -0.026 0.000 1.211 53 D CA -0.347 53.627 54.000 -0.045 0.000 0.903 53 D CB 0.559 41.380 40.800 0.035 0.000 1.408 53 D HN 0.046 nan 8.370 nan 0.000 0.454 54 D N -0.848 119.553 120.400 0.003 0.000 2.378 54 D HA 0.086 4.727 4.640 0.000 0.000 0.227 54 D C 1.237 177.546 176.300 0.016 0.000 1.012 54 D CA 0.610 54.613 54.000 0.005 0.000 0.905 54 D CB -0.295 40.511 40.800 0.009 0.000 0.895 54 D HN 0.431 nan 8.370 nan 0.000 0.532 55 A N -0.270 122.571 122.820 0.034 0.000 2.275 55 A HA 0.563 4.883 4.320 0.000 0.000 0.212 55 A C 1.895 179.500 177.584 0.036 0.000 1.201 55 A CA 0.336 52.404 52.037 0.053 0.000 0.843 55 A CB -0.380 18.686 19.000 0.111 0.000 0.873 55 A HN 0.556 nan 8.150 nan 0.000 0.492 56 G N -0.764 108.035 108.800 -0.001 0.000 2.132 56 G HA2 -0.217 3.743 3.960 0.000 0.000 0.234 56 G HA3 -0.217 3.743 3.960 0.000 0.000 0.234 56 G C 0.258 175.128 174.900 -0.051 0.000 0.989 56 G CA 0.261 45.345 45.100 -0.027 0.000 0.676 56 G HN 0.608 nan 8.290 nan 0.000 0.522 57 T N 1.518 116.027 114.554 -0.075 0.000 2.817 57 T HA 0.413 4.763 4.350 0.000 0.000 0.295 57 T C 0.450 175.003 174.700 -0.245 0.000 0.958 57 T CA 0.489 62.495 62.100 -0.157 0.000 1.157 57 T CB 1.127 69.792 68.868 -0.339 0.000 0.898 57 T HN 0.505 nan 8.240 nan 0.000 0.536 58 E N 1.575 121.662 120.200 -0.187 0.000 2.248 58 E HA 0.630 4.980 4.350 0.000 0.000 0.272 58 E C -0.845 175.609 176.600 -0.243 0.000 1.008 58 E CA -0.930 55.338 56.400 -0.220 0.000 0.856 58 E CB 1.658 31.262 29.700 -0.160 0.000 1.120 58 E HN 0.245 nan 8.360 nan 0.000 0.397 59 V N 2.129 121.852 119.914 -0.318 0.000 2.733 59 V HA 0.089 4.209 4.120 0.000 0.000 0.306 59 V C -0.774 175.189 176.094 -0.217 0.000 1.084 59 V CA -0.785 61.343 62.300 -0.288 0.000 0.905 59 V CB 1.813 33.229 31.823 -0.678 0.000 1.010 59 V HN 0.709 nan 8.190 nan 0.000 0.424 60 H N 3.885 122.902 119.070 -0.089 0.000 3.205 60 H HA 0.396 4.952 4.556 0.000 0.000 0.262 60 H C 0.552 175.800 175.328 -0.134 0.000 1.333 60 H CA 0.228 56.230 56.048 -0.076 0.000 1.499 60 H CB 0.919 30.670 29.762 -0.017 0.000 1.609 60 H HN 0.798 nan 8.280 nan 0.000 0.498 61 A N 3.896 126.668 122.820 -0.081 0.000 2.366 61 A HA 0.380 4.700 4.320 0.000 0.000 0.249 61 A C 0.424 177.925 177.584 -0.137 0.000 1.084 61 A CA -0.202 51.785 52.037 -0.084 0.000 0.794 61 A CB 0.458 19.420 19.000 -0.064 0.000 1.034 61 A HN 0.736 nan 8.150 nan 0.000 0.491 62 M N 1.667 121.147 119.600 -0.199 0.000 2.007 62 M HA 0.464 4.944 4.480 0.000 0.000 0.285 62 M C -0.329 175.766 176.300 -0.342 0.000 0.893 62 M CA 0.078 55.188 55.300 -0.317 0.000 0.925 62 M CB 1.692 34.037 32.600 -0.426 0.000 1.568 62 M HN 0.775 nan 8.290 nan 0.000 0.414 63 A N 2.430 125.075 122.820 -0.292 0.000 2.350 63 A HA 0.888 5.209 4.320 0.000 0.000 0.324 63 A C -1.159 176.284 177.584 -0.235 0.000 1.118 63 A CA -0.485 51.415 52.037 -0.228 0.000 0.783 63 A CB 0.816 19.773 19.000 -0.071 0.000 1.236 63 A HN 0.625 nan 8.150 nan 0.000 0.457 64 F N 1.745 121.703 119.950 0.013 0.000 2.438 64 F HA 0.281 4.808 4.527 0.000 0.000 0.356 64 F C 1.262 177.099 175.800 0.061 0.000 1.099 64 F CA 0.480 58.506 58.000 0.043 0.000 1.185 64 F CB 0.547 39.627 39.000 0.132 0.000 1.115 64 F HN 0.788 nan 8.300 nan 0.000 0.526 65 N N 2.054 120.893 118.700 0.232 0.000 2.753 65 N HA -0.221 4.520 4.740 0.000 0.000 0.251 65 N C 1.034 176.612 175.510 0.115 0.000 1.097 65 N CA 1.359 54.507 53.050 0.163 0.000 0.786 65 N CB -1.052 37.548 38.487 0.188 0.000 1.137 65 N HN 1.098 nan 8.380 nan 0.000 0.566 66 G N -2.770 106.076 108.800 0.076 0.000 2.179 66 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 66 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 66 G C 0.166 175.094 174.900 0.048 0.000 0.977 66 G CA 1.430 46.555 45.100 0.043 0.000 0.641 66 G HN 1.296 nan 8.290 nan 0.000 0.533 67 T N -2.636 111.966 114.554 0.080 0.000 2.930 67 T HA 0.735 5.086 4.350 0.000 0.000 0.290 67 T C -0.633 174.112 174.700 0.076 0.000 1.052 67 T CA -0.508 61.637 62.100 0.074 0.000 1.017 67 T CB 3.015 71.940 68.868 0.095 0.000 1.137 67 T HN 0.825 nan 8.240 nan 0.000 0.511 68 V N 3.605 123.551 119.914 0.054 0.000 2.376 68 V HA 0.487 4.608 4.120 0.000 0.000 0.287 68 V C -2.113 173.983 176.094 0.004 0.000 1.015 68 V CA -1.773 60.556 62.300 0.049 0.000 0.834 68 V CB 1.409 33.285 31.823 0.089 0.000 1.001 68 V HN 0.841 nan 8.190 nan 0.000 0.428 69 P HA 0.289 nan 4.420 nan 0.000 0.279 69 P C 0.287 177.675 177.300 0.147 0.000 1.276 69 P CA -0.092 63.027 63.100 0.031 0.000 0.801 69 P CB 1.193 32.873 31.700 -0.034 0.000 1.127 70 G N 0.528 109.466 108.800 0.231 0.000 2.636 70 G HA2 0.282 4.242 3.960 0.000 0.000 0.246 70 G HA3 0.282 4.242 3.960 0.000 0.000 0.246 70 G C -2.227 172.876 174.900 0.339 0.000 1.216 70 G CA -0.964 44.350 45.100 0.357 0.000 0.854 70 G HN 0.429 nan 8.290 nan 0.000 0.572 71 P HA 0.067 nan 4.420 nan 0.000 0.269 71 P C -0.367 177.047 177.300 0.190 0.000 1.215 71 P CA -0.448 62.819 63.100 0.278 0.000 0.780 71 P CB 1.086 32.929 31.700 0.238 0.000 0.898 72 L N 3.027 124.291 121.223 0.068 0.000 2.331 72 L HA 0.299 4.639 4.340 0.000 0.000 0.278 72 L C 0.201 177.049 176.870 -0.037 0.000 1.106 72 L CA 0.121 54.844 54.840 -0.194 0.000 0.824 72 L CB 0.023 41.849 42.059 -0.387 0.000 1.142 72 L HN 0.317 nan 8.230 nan 0.000 0.443 73 M N 4.903 124.446 119.600 -0.095 0.000 2.336 73 M HA 0.509 4.989 4.480 0.000 0.000 0.342 73 M C -1.111 175.155 176.300 -0.057 0.000 1.128 73 M CA -0.756 54.438 55.300 -0.176 0.000 1.016 73 M CB 1.938 34.153 32.600 -0.643 0.000 1.665 73 M HN 0.281 nan 8.290 nan 0.000 0.445 74 V N 3.958 123.999 119.914 0.211 0.000 2.487 74 V HA 0.750 4.870 4.120 0.000 0.000 0.298 74 V C -0.347 175.867 176.094 0.201 0.000 1.028 74 V CA -0.691 61.617 62.300 0.013 0.000 0.860 74 V CB 1.763 33.350 31.823 -0.394 0.000 0.991 74 V HN 0.767 nan 8.190 nan 0.000 0.427 75 V N 1.815 121.757 119.914 0.047 0.000 3.165 75 V HA 0.744 4.864 4.120 0.000 0.000 0.309 75 V C -1.144 174.908 176.094 -0.071 0.000 1.267 75 V CA -0.848 61.504 62.300 0.087 0.000 1.067 75 V CB 2.315 34.177 31.823 0.066 0.000 1.082 75 V HN 0.826 nan 8.190 nan 0.000 0.451 76 H N -0.281 118.821 119.070 0.054 0.000 2.651 76 H HA 0.564 5.121 4.556 0.000 0.000 0.353 76 H C -0.218 175.123 175.328 0.021 0.000 1.178 76 H CA -0.283 55.794 56.048 0.049 0.000 1.224 76 H CB 1.389 31.177 29.762 0.043 0.000 1.702 76 H HN 0.914 nan 8.280 nan 0.000 0.550 77 Q N 1.108 120.996 119.800 0.147 0.000 2.304 77 Q HA -0.095 4.246 4.340 0.000 0.000 0.301 77 Q C -0.359 175.655 176.000 0.023 0.000 1.063 77 Q CA 0.719 56.567 55.803 0.074 0.000 0.947 77 Q CB 0.191 28.982 28.738 0.089 0.000 1.201 77 Q HN 0.748 nan 8.270 nan 0.000 0.389 78 D N 1.360 121.726 120.400 -0.057 0.000 2.876 78 D HA -0.160 4.480 4.640 0.000 0.000 0.196 78 D C -0.775 175.389 176.300 -0.226 0.000 1.014 78 D CA 1.122 55.039 54.000 -0.139 0.000 1.012 78 D CB -0.592 40.168 40.800 -0.067 0.000 1.080 78 D HN 0.591 nan 8.370 nan 0.000 0.438 79 D N -0.800 119.509 120.400 -0.151 0.000 2.398 79 D HA 0.294 4.934 4.640 0.000 0.000 0.247 79 D C 0.287 176.385 176.300 -0.336 0.000 1.227 79 D CA 0.206 54.138 54.000 -0.113 0.000 0.980 79 D CB 0.255 41.053 40.800 -0.004 0.000 1.106 79 D HN 0.031 nan 8.370 nan 0.000 0.493 80 Y N 0.014 120.229 120.300 -0.142 0.000 2.352 80 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 80 Y C 0.073 175.784 175.900 -0.315 0.000 0.992 80 Y CA -0.756 57.202 58.100 -0.236 0.000 1.100 80 Y CB 1.401 39.767 38.460 -0.157 0.000 1.192 80 Y HN 0.087 nan 8.280 nan 0.000 0.458 81 L N 4.000 124.926 121.223 -0.496 0.000 2.272 81 L HA 0.474 4.814 4.340 0.000 0.000 0.289 81 L C -0.579 176.076 176.870 -0.359 0.000 1.032 81 L CA -0.367 54.184 54.840 -0.481 0.000 0.810 81 L CB 0.904 42.401 42.059 -0.936 0.000 1.205 81 L HN 0.697 nan 8.230 nan 0.000 0.422 82 E N 5.725 125.863 120.200 -0.103 0.000 2.145 82 E HA 0.339 4.689 4.350 0.000 0.000 0.270 82 E C -1.706 174.922 176.600 0.046 0.000 0.906 82 E CA -0.648 55.727 56.400 -0.043 0.000 0.761 82 E CB 1.590 31.268 29.700 -0.038 0.000 1.116 82 E HN 0.518 nan 8.360 nan 0.000 0.408 83 L N 4.379 125.641 121.223 0.064 0.000 2.333 83 L HA 0.480 4.821 4.340 0.000 0.000 0.280 83 L C -1.015 175.914 176.870 0.098 0.000 1.004 83 L CA -0.357 54.556 54.840 0.122 0.000 0.820 83 L CB 1.980 44.142 42.059 0.173 0.000 1.247 83 L HN 0.566 nan 8.230 nan 0.000 0.416 84 T N 5.951 120.559 114.554 0.090 0.000 2.781 84 T HA 0.341 4.691 4.350 0.000 0.000 0.305 84 T C -0.272 174.479 174.700 0.085 0.000 1.001 84 T CA -0.251 61.893 62.100 0.073 0.000 0.950 84 T CB 0.808 69.708 68.868 0.054 0.000 0.955 84 T HN 0.347 nan 8.240 nan 0.000 0.471 85 L N 5.588 126.865 121.223 0.091 0.000 2.289 85 L HA 0.659 4.999 4.340 0.000 0.000 0.285 85 L C -0.926 176.004 176.870 0.101 0.000 1.049 85 L CA -0.471 54.433 54.840 0.106 0.000 0.804 85 L CB 0.601 42.732 42.059 0.121 0.000 1.195 85 L HN 0.568 nan 8.230 nan 0.000 0.428 86 I N 4.448 125.080 120.570 0.103 0.000 2.465 86 I HA 0.369 4.539 4.170 0.000 0.000 0.291 86 I C -0.588 175.583 176.117 0.091 0.000 1.014 86 I CA -0.621 60.731 61.300 0.087 0.000 1.093 86 I CB 1.798 39.840 38.000 0.071 0.000 1.267 86 I HN 0.531 nan 8.210 nan 0.000 0.431 87 N N 7.882 126.637 118.700 0.092 0.000 2.621 87 N HA 0.424 5.164 4.740 0.000 0.000 0.237 87 N C -2.726 172.832 175.510 0.080 0.000 0.997 87 N CA -2.145 50.967 53.050 0.104 0.000 0.918 87 N CB 1.107 39.683 38.487 0.148 0.000 1.122 87 N HN 0.140 nan 8.380 nan 0.000 0.510 88 P HA -0.023 nan 4.420 nan 0.000 0.269 88 P C 0.705 178.036 177.300 0.052 0.000 1.211 88 P CA 0.094 63.225 63.100 0.051 0.000 0.781 88 P CB 0.732 32.456 31.700 0.041 0.000 0.877 89 E N 0.926 121.152 120.200 0.042 0.000 2.204 89 E HA -0.180 4.170 4.350 0.000 0.000 0.195 89 E C 0.958 177.580 176.600 0.037 0.000 0.990 89 E CA 1.636 58.059 56.400 0.038 0.000 0.821 89 E CB -0.257 29.461 29.700 0.031 0.000 0.750 89 E HN 0.525 nan 8.360 nan 0.000 0.477 90 T N -0.791 113.785 114.554 0.037 0.000 3.072 90 T HA 0.016 4.366 4.350 0.000 0.000 0.266 90 T C 0.787 175.512 174.700 0.043 0.000 1.127 90 T CA -0.078 62.043 62.100 0.036 0.000 1.107 90 T CB -0.133 68.753 68.868 0.030 0.000 0.910 90 T HN -0.051 nan 8.240 nan 0.000 0.513 91 N N 2.071 120.803 118.700 0.054 0.000 2.483 91 N HA 0.263 5.004 4.740 0.000 0.000 0.269 91 N C 1.399 176.948 175.510 0.065 0.000 1.209 91 N CA 0.392 53.486 53.050 0.074 0.000 0.969 91 N CB 1.570 40.127 38.487 0.116 0.000 1.173 91 N HN 0.458 nan 8.380 nan 0.000 0.475 92 T N -2.544 112.049 114.554 0.066 0.000 2.990 92 T HA 0.316 4.667 4.350 0.000 0.000 0.249 92 T C 0.809 175.518 174.700 0.014 0.000 1.039 92 T CA 0.143 62.268 62.100 0.041 0.000 1.036 92 T CB 0.072 68.966 68.868 0.043 0.000 0.994 92 T HN 0.215 nan 8.240 nan 0.000 0.489 93 L N 1.265 122.480 121.223 -0.013 0.000 2.332 93 L HA 0.613 4.953 4.340 0.000 0.000 0.269 93 L C 0.222 176.898 176.870 -0.323 0.000 1.016 93 L CA -1.343 53.403 54.840 -0.156 0.000 0.809 93 L CB 1.713 43.640 42.059 -0.219 0.000 1.280 93 L HN 0.153 nan 8.230 nan 0.000 0.447 94 M N 1.388 120.810 119.600 -0.298 0.000 2.274 94 M HA 0.346 4.826 4.480 0.000 0.000 0.344 94 M C -1.112 174.943 176.300 -0.409 0.000 1.161 94 M CA 0.095 55.262 55.300 -0.221 0.000 1.126 94 M CB 0.599 33.135 32.600 -0.105 0.000 1.522 94 M HN 0.560 nan 8.290 nan 0.000 0.461 95 H N 2.191 121.297 119.070 0.059 0.000 2.977 95 H HA 0.602 5.158 4.556 0.000 0.000 0.350 95 H C -1.069 174.291 175.328 0.053 0.000 1.238 95 H CA -0.688 55.397 56.048 0.062 0.000 1.124 95 H CB 1.970 31.778 29.762 0.076 0.000 1.866 95 H HN 0.808 nan 8.280 nan 0.000 0.550 96 N N 0.254 119.085 118.700 0.219 0.000 3.277 96 N HA 0.338 5.078 4.740 0.000 0.000 0.278 96 N C -1.626 173.992 175.510 0.180 0.000 1.544 96 N CA -0.666 52.474 53.050 0.151 0.000 0.869 96 N CB 1.844 40.375 38.487 0.073 0.000 1.584 96 N HN 0.641 nan 8.380 nan 0.000 0.564 97 I N -0.635 119.979 120.570 0.074 0.000 2.686 97 I HA 0.424 4.594 4.170 0.000 0.000 0.295 97 I C -1.771 174.243 176.117 -0.172 0.000 1.114 97 I CA -0.521 60.739 61.300 -0.067 0.000 1.038 97 I CB 1.971 39.806 38.000 -0.274 0.000 1.238 97 I HN 0.641 nan 8.210 nan 0.000 0.420 98 D N 6.886 127.092 120.400 -0.323 0.000 2.505 98 D HA 0.328 4.968 4.640 0.000 0.000 0.250 98 D C -1.611 174.496 176.300 -0.322 0.000 1.164 98 D CA -0.118 53.712 54.000 -0.284 0.000 0.870 98 D CB 0.773 41.352 40.800 -0.368 0.000 1.160 98 D HN 0.187 nan 8.370 nan 0.000 0.549 99 F N 2.620 122.455 119.950 -0.191 0.000 2.411 99 F HA 0.271 4.799 4.527 0.001 0.000 0.355 99 F C 1.886 177.618 175.800 -0.113 0.000 1.117 99 F CA -0.456 57.429 58.000 -0.190 0.000 1.139 99 F CB 1.182 39.907 39.000 -0.458 0.000 1.120 99 F HN 0.505 nan 8.300 nan 0.000 0.493 100 H N 1.871 120.977 119.070 0.060 0.000 2.546 100 H HA -0.039 4.517 4.556 0.000 0.000 0.277 100 H C 1.808 177.037 175.328 -0.165 0.000 1.004 100 H CA 0.484 56.560 56.048 0.047 0.000 1.231 100 H CB 0.488 30.384 29.762 0.223 0.000 1.382 100 H HN 0.767 nan 8.280 nan 0.000 0.580 101 A N 1.042 123.693 122.820 -0.281 0.000 2.067 101 A HA 0.268 4.588 4.320 0.000 0.000 0.217 101 A C 1.452 178.625 177.584 -0.685 0.000 1.156 101 A CA 0.500 51.970 52.037 -0.944 0.000 0.683 101 A CB -0.008 18.556 19.000 -0.728 0.000 0.808 101 A HN 0.313 nan 8.150 nan 0.000 0.455 102 A N -0.852 121.520 122.820 -0.746 0.000 2.252 102 A HA 0.614 4.934 4.320 0.000 0.000 0.305 102 A C 0.000 177.373 177.584 -0.351 0.000 1.097 102 A CA -0.082 51.478 52.037 -0.795 0.000 0.849 102 A CB 0.373 18.614 19.000 -1.265 0.000 1.142 102 A HN 0.160 nan 8.150 nan 0.000 0.499 103 T N 0.312 114.728 114.554 -0.229 0.000 2.847 103 T HA 0.670 5.021 4.350 0.000 0.000 0.291 103 T C -0.024 174.629 174.700 -0.079 0.000 0.998 103 T CA 0.547 62.575 62.100 -0.119 0.000 0.967 103 T CB 0.944 69.768 68.868 -0.074 0.000 0.954 103 T HN 2.184 nan 8.240 nan 0.000 0.441 104 G N 1.878 110.640 108.800 -0.062 0.000 2.515 104 G HA2 0.426 4.387 3.960 0.000 0.000 0.686 104 G HA3 0.426 4.387 3.960 0.000 0.000 0.686 104 G C 0.187 175.068 174.900 -0.031 0.000 1.274 104 G CA -0.270 44.809 45.100 -0.034 0.000 0.874 104 G HN 1.720 nan 8.290 nan 0.000 0.631 105 A N -0.520 122.292 122.820 -0.013 0.000 2.550 105 A HA 0.085 4.405 4.320 0.000 0.000 0.298 105 A C 1.477 179.057 177.584 -0.006 0.000 1.485 105 A CA 1.819 53.854 52.037 -0.004 0.000 0.780 105 A CB -1.777 17.227 19.000 0.006 0.000 1.045 105 A HN 2.533 nan 8.150 nan 0.000 0.423 106 L N -3.815 117.401 121.223 -0.012 0.000 3.634 106 L HA -0.246 4.095 4.340 0.000 0.000 0.423 106 L C 1.507 178.367 176.870 -0.017 0.000 1.253 106 L CA 0.744 55.579 54.840 -0.008 0.000 0.885 106 L CB -1.947 40.115 42.059 0.005 0.000 1.789 106 L HN 2.304 nan 8.230 nan 0.000 0.904 107 G N -1.513 107.263 108.800 -0.040 0.000 2.153 107 G HA2 0.038 3.998 3.960 0.000 0.000 0.252 107 G HA3 0.038 3.998 3.960 0.000 0.000 0.252 107 G C 1.199 176.079 174.900 -0.034 0.000 0.994 107 G CA 0.753 45.816 45.100 -0.062 0.000 0.698 107 G HN 1.891 nan 8.290 nan 0.000 0.521 108 G N -1.933 106.860 108.800 -0.012 0.000 2.213 108 G HA2 0.091 4.051 3.960 0.000 0.000 0.226 108 G HA3 0.091 4.051 3.960 0.000 0.000 0.226 108 G C 1.983 176.907 174.900 0.040 0.000 0.992 108 G CA 1.055 46.178 45.100 0.039 0.000 0.632 108 G HN 1.866 nan 8.290 nan 0.000 0.511 109 G N 0.819 109.626 108.800 0.011 0.000 2.450 109 G HA2 0.194 4.154 3.960 0.000 0.000 0.220 109 G HA3 0.194 4.154 3.960 0.000 0.000 0.220 109 G C 1.694 176.606 174.900 0.020 0.000 1.130 109 G CA 1.800 46.906 45.100 0.010 0.000 0.760 109 G HN 1.507 nan 8.290 nan 0.000 0.557 110 G N 0.071 108.882 108.800 0.018 0.000 2.650 110 G HA2 0.110 4.070 3.960 0.000 0.000 0.214 110 G HA3 0.110 4.070 3.960 0.000 0.000 0.214 110 G C 1.454 176.368 174.900 0.024 0.000 1.136 110 G CA 0.192 45.303 45.100 0.018 0.000 0.789 110 G HN 0.444 nan 8.290 nan 0.000 0.536 111 L N 0.547 121.789 121.223 0.033 0.000 2.664 111 L HA 0.182 4.522 4.340 0.000 0.000 0.233 111 L C 1.758 178.658 176.870 0.050 0.000 1.113 111 L CA 0.837 55.701 54.840 0.040 0.000 0.896 111 L CB 0.554 42.641 42.059 0.046 0.000 1.163 111 L HN 0.236 nan 8.230 nan 0.000 0.497 112 T N -4.427 110.160 114.554 0.055 0.000 3.252 112 T HA 0.204 4.554 4.350 0.000 0.000 0.286 112 T C 0.303 175.044 174.700 0.068 0.000 1.013 112 T CA -0.478 61.664 62.100 0.069 0.000 0.914 112 T CB -0.070 68.850 68.868 0.087 0.000 1.131 112 T HN 0.060 nan 8.240 nan 0.000 0.529 113 E N 2.937 123.167 120.200 0.050 0.000 2.220 113 E HA 0.312 4.662 4.350 0.000 0.000 0.272 113 E C 0.139 176.768 176.600 0.048 0.000 1.099 113 E CA -0.111 56.315 56.400 0.043 0.000 0.907 113 E CB 0.647 30.360 29.700 0.020 0.000 1.022 113 E HN 0.723 nan 8.360 nan 0.000 0.428 114 I N 0.243 120.853 120.570 0.068 0.000 2.509 114 I HA 0.419 4.589 4.170 0.000 0.000 0.293 114 I C -0.379 175.775 176.117 0.061 0.000 1.020 114 I CA -1.080 60.260 61.300 0.067 0.000 1.088 114 I CB 1.609 39.660 38.000 0.086 0.000 1.267 114 I HN 0.111 nan 8.210 nan 0.000 0.430 115 N N 4.914 123.639 118.700 0.042 0.000 2.458 115 N HA 0.462 5.203 4.740 0.000 0.000 0.271 115 N C -2.688 172.852 175.510 0.050 0.000 1.210 115 N CA -1.412 51.656 53.050 0.030 0.000 0.978 115 N CB 0.769 39.265 38.487 0.016 0.000 1.206 115 N HN 0.449 nan 8.380 nan 0.000 0.536 116 P HA 0.059 nan 4.420 nan 0.000 0.263 116 P C 0.303 177.630 177.300 0.044 0.000 1.195 116 P CA 1.005 64.139 63.100 0.056 0.000 0.762 116 P CB 0.418 32.146 31.700 0.047 0.000 0.799 117 G N 1.762 110.591 108.800 0.048 0.000 2.159 117 G HA2 -0.175 3.786 3.960 0.000 0.000 0.227 117 G HA3 -0.175 3.786 3.960 0.000 0.000 0.227 117 G C -0.111 174.813 174.900 0.040 0.000 0.986 117 G CA -0.392 44.731 45.100 0.039 0.000 0.651 117 G HN 0.526 nan 8.290 nan 0.000 0.523 118 E N -0.273 119.956 120.200 0.048 0.000 2.320 118 E HA 0.685 5.035 4.350 0.000 0.000 0.264 118 E C -0.065 176.569 176.600 0.057 0.000 0.923 118 E CA -0.874 55.555 56.400 0.048 0.000 0.796 118 E CB 1.779 31.506 29.700 0.046 0.000 1.262 118 E HN 0.458 nan 8.360 nan 0.000 0.428 119 K N -0.557 119.874 120.400 0.053 0.000 2.495 119 K HA 0.747 5.068 4.320 0.000 0.000 0.268 119 K C -1.118 175.515 176.600 0.056 0.000 1.008 119 K CA -0.750 55.572 56.287 0.059 0.000 0.882 119 K CB 2.455 34.985 32.500 0.051 0.000 1.443 119 K HN 0.419 nan 8.250 nan 0.000 0.447 120 T N 0.211 114.802 114.554 0.062 0.000 2.840 120 T HA 0.515 4.865 4.350 0.000 0.000 0.317 120 T C -1.784 172.953 174.700 0.063 0.000 1.401 120 T CA -0.812 61.323 62.100 0.059 0.000 1.028 120 T CB 1.007 69.914 68.868 0.065 0.000 1.317 120 T HN 0.576 nan 8.240 nan 0.000 0.495 121 I N 3.526 124.129 120.570 0.055 0.000 2.447 121 I HA 0.558 4.729 4.170 0.000 0.000 0.287 121 I C -1.163 174.991 176.117 0.062 0.000 1.023 121 I CA -0.975 60.358 61.300 0.055 0.000 1.083 121 I CB 1.898 39.918 38.000 0.033 0.000 1.245 121 I HN 0.457 nan 8.210 nan 0.000 0.434 122 L N 7.255 128.529 121.223 0.083 0.000 2.346 122 L HA 0.624 4.965 4.340 0.000 0.000 0.276 122 L C -0.728 176.191 176.870 0.082 0.000 1.006 122 L CA -0.210 54.690 54.840 0.101 0.000 0.817 122 L CB 1.697 43.851 42.059 0.159 0.000 1.272 122 L HN 0.595 nan 8.230 nan 0.000 0.421 123 R N 4.430 124.978 120.500 0.080 0.000 2.513 123 R HA 0.649 4.989 4.340 0.000 0.000 0.301 123 R C -1.818 174.567 176.300 0.142 0.000 0.968 123 R CA -0.559 55.570 56.100 0.047 0.000 0.872 123 R CB 1.235 31.548 30.300 0.023 0.000 1.177 123 R HN 0.671 nan 8.270 nan 0.000 0.444 124 F N 0.816 120.744 119.950 -0.037 0.000 2.613 124 F HA 0.525 5.052 4.527 0.000 0.000 0.314 124 F C -1.300 174.442 175.800 -0.096 0.000 1.075 124 F CA -1.241 56.718 58.000 -0.069 0.000 0.945 124 F CB 1.357 40.247 39.000 -0.184 0.000 1.310 124 F HN 0.260 nan 8.300 nan 0.000 0.467 125 K N 2.268 122.706 120.400 0.064 0.000 2.248 125 K HA 0.668 4.989 4.320 0.000 0.000 0.281 125 K C -0.379 176.167 176.600 -0.089 0.000 1.054 125 K CA -0.626 55.476 56.287 -0.308 0.000 0.903 125 K CB 1.225 33.513 32.500 -0.353 0.000 1.077 125 K HN 0.941 nan 8.250 nan 0.000 0.474 126 A N 4.028 126.716 122.820 -0.220 0.000 2.981 126 A HA 0.033 4.353 4.320 0.000 0.000 0.280 126 A C 1.171 178.711 177.584 -0.072 0.000 1.743 126 A CA -0.084 51.911 52.037 -0.069 0.000 1.430 126 A CB -0.798 18.131 19.000 -0.118 0.000 1.085 126 A HN 0.932 nan 8.150 nan 0.000 0.597 127 T N -1.197 113.322 114.554 -0.058 0.000 2.995 127 T HA 0.039 4.390 4.350 0.000 0.000 0.269 127 T C 0.665 175.366 174.700 0.002 0.000 1.091 127 T CA 0.979 63.053 62.100 -0.044 0.000 1.128 127 T CB -0.188 68.654 68.868 -0.042 0.000 0.891 127 T HN 0.527 nan 8.240 nan 0.000 0.492 128 K N 2.542 122.951 120.400 0.014 0.000 2.345 128 K HA 0.463 4.783 4.320 0.000 0.000 0.255 128 K C -2.989 173.753 176.600 0.237 0.000 0.934 128 K CA -2.496 53.861 56.287 0.117 0.000 0.801 128 K CB 2.250 34.843 32.500 0.156 0.000 1.137 128 K HN 0.106 nan 8.250 nan 0.000 0.424 129 P HA 0.309 nan 4.420 nan 0.000 0.278 129 P C -0.133 177.196 177.300 0.048 0.000 1.238 129 P CA 0.058 63.302 63.100 0.239 0.000 0.794 129 P CB 1.491 33.336 31.700 0.242 0.000 0.955 130 G N 0.636 109.315 108.800 -0.202 0.000 2.359 130 G HA2 0.234 4.194 3.960 0.000 0.000 0.303 130 G HA3 0.234 4.194 3.960 0.000 0.000 0.303 130 G C -1.122 173.287 174.900 -0.818 0.000 1.293 130 G CA -0.345 44.006 45.100 -1.247 0.000 0.964 130 G HN 0.505 nan 8.290 nan 0.000 0.531 131 V N -1.895 117.451 119.914 -0.946 0.000 2.439 131 V HA 0.904 5.024 4.120 0.000 0.000 0.282 131 V C -0.379 175.371 176.094 -0.574 0.000 1.039 131 V CA -0.917 61.112 62.300 -0.452 0.000 0.913 131 V CB 0.745 32.411 31.823 -0.261 0.000 0.983 131 V HN 0.810 nan 8.190 nan 0.000 0.460 132 F N 1.907 121.822 119.950 -0.059 0.000 2.588 132 F HA 0.725 5.252 4.527 0.001 0.000 0.314 132 F C 0.146 175.932 175.800 -0.022 0.000 1.069 132 F CA -1.073 56.933 58.000 0.010 0.000 0.931 132 F CB 2.088 41.136 39.000 0.080 0.000 1.260 132 F HN 0.374 nan 8.300 nan 0.000 0.465 133 V N 1.966 121.943 119.914 0.105 0.000 2.785 133 V HA 0.332 4.452 4.120 0.000 0.000 0.300 133 V C -0.939 175.053 176.094 -0.170 0.000 1.062 133 V CA -0.426 61.795 62.300 -0.132 0.000 1.029 133 V CB 1.301 32.980 31.823 -0.240 0.000 1.024 133 V HN 0.664 nan 8.190 nan 0.000 0.477 134 Y N 2.340 122.519 120.300 -0.201 0.000 2.553 134 Y HA 0.889 5.439 4.550 0.000 0.000 0.347 134 Y C -0.666 175.119 175.900 -0.191 0.000 1.019 134 Y CA -1.562 56.315 58.100 -0.373 0.000 1.032 134 Y CB 1.344 39.415 38.460 -0.647 0.000 1.284 134 Y HN 0.882 nan 8.280 nan 0.000 0.466 135 H N -0.421 118.677 119.070 0.046 0.000 2.935 135 H HA 0.481 5.037 4.556 0.000 0.000 0.297 135 H C -1.730 173.742 175.328 0.240 0.000 1.423 135 H CA -1.468 54.696 56.048 0.193 0.000 1.161 135 H CB 0.684 30.484 29.762 0.063 0.000 1.841 135 H HN 1.094 nan 8.280 nan 0.000 0.506 136 C N 1.613 121.184 119.300 0.451 0.000 2.536 136 C HA 0.823 5.283 4.460 0.000 0.000 0.396 136 C C 0.530 175.701 174.990 0.302 0.000 1.279 136 C CA 0.643 59.855 59.018 0.324 0.000 2.148 136 C CB -0.990 26.938 27.740 0.314 0.000 2.584 136 C HN 0.932 nan 8.230 nan 0.000 0.579 137 A N 7.252 130.157 122.820 0.141 0.000 3.156 137 A HA 0.564 4.885 4.320 0.000 0.000 0.311 137 A C -3.010 174.584 177.584 0.017 0.000 1.129 137 A CA -0.766 51.347 52.037 0.127 0.000 0.809 137 A CB 0.370 19.460 19.000 0.150 0.000 1.257 137 A HN 0.710 nan 8.150 nan 0.000 0.491 138 P HA 0.420 nan 4.420 nan 0.000 0.287 138 P C -2.763 174.497 177.300 -0.067 0.000 1.281 138 P CA -1.502 61.516 63.100 -0.136 0.000 0.781 138 P CB 0.532 32.014 31.700 -0.363 0.000 0.903 139 P HA -0.014 nan 4.420 nan 0.000 0.258 139 P C 1.137 178.435 177.300 -0.004 0.000 1.172 139 P CA 1.639 64.737 63.100 -0.004 0.000 0.762 139 P CB -0.154 31.543 31.700 -0.006 0.000 0.764 140 G N 3.429 112.242 108.800 0.022 0.000 2.258 140 G HA2 -0.276 3.685 3.960 0.000 0.000 0.233 140 G HA3 -0.276 3.685 3.960 0.000 0.000 0.233 140 G C 0.347 175.292 174.900 0.075 0.000 1.006 140 G CA 0.388 45.507 45.100 0.031 0.000 0.620 140 G HN 0.597 nan 8.290 nan 0.000 0.511 141 M N -0.291 119.364 119.600 0.091 0.000 3.181 141 M HA 0.618 5.098 4.480 0.000 0.000 0.422 141 M C 1.041 177.492 176.300 0.252 0.000 1.481 141 M CA -0.473 54.973 55.300 0.243 0.000 0.783 141 M CB 0.623 33.414 32.600 0.319 0.000 1.437 141 M HN -0.072 nan 8.290 nan 0.000 0.505 142 V N 1.792 121.805 119.914 0.165 0.000 2.223 142 V HA -0.099 4.021 4.120 0.000 0.000 0.244 142 V C -0.148 176.080 176.094 0.223 0.000 1.045 142 V CA 2.188 64.586 62.300 0.164 0.000 1.000 142 V CB -1.819 30.085 31.823 0.136 0.000 0.635 142 V HN 0.424 nan 8.190 nan 0.000 0.445 143 P HA -0.229 nan 4.420 nan 0.000 0.216 143 P C 1.487 178.944 177.300 0.263 0.000 1.150 143 P CA 1.975 65.172 63.100 0.162 0.000 0.837 143 P CB -0.213 31.539 31.700 0.086 0.000 0.786 144 W N 1.211 122.608 121.300 0.162 0.000 2.358 144 W HA -0.157 4.503 4.660 0.000 0.000 0.303 144 W C 2.533 179.182 176.519 0.216 0.000 1.208 144 W CA 1.554 59.015 57.345 0.193 0.000 1.274 144 W CB -1.319 28.335 29.460 0.324 0.000 1.138 144 W HN 0.105 nan 8.180 nan 0.000 0.515 145 H N -1.393 117.727 119.070 0.083 0.000 2.357 145 H HA -0.136 4.421 4.556 0.001 0.000 0.301 145 H C 2.170 177.476 175.328 -0.037 0.000 1.082 145 H CA 1.907 57.904 56.048 -0.085 0.000 1.342 145 H CB -0.400 29.387 29.762 0.042 0.000 1.389 145 H HN -0.004 nan 8.280 nan 0.000 0.511 146 V N 1.291 121.304 119.914 0.164 0.000 2.295 146 V HA -0.194 3.926 4.120 0.000 0.000 0.246 146 V C 2.670 178.777 176.094 0.021 0.000 1.049 146 V CA 1.701 64.043 62.300 0.070 0.000 1.024 146 V CB -0.470 31.348 31.823 -0.008 0.000 0.648 146 V HN 0.384 nan 8.190 nan 0.000 0.447 147 V N -2.993 116.961 119.914 0.067 0.000 3.573 147 V HA 0.117 4.238 4.120 0.000 0.000 0.270 147 V C 1.548 177.734 176.094 0.153 0.000 1.221 147 V CA 1.332 63.696 62.300 0.107 0.000 1.163 147 V CB -0.123 31.843 31.823 0.239 0.000 0.847 147 V HN 0.400 nan 8.190 nan 0.000 0.468 148 S N 0.773 116.502 115.700 0.048 0.000 2.597 148 S HA 0.499 4.969 4.470 0.000 0.000 0.224 148 S C 1.560 176.220 174.600 0.099 0.000 0.955 148 S CA 0.596 58.826 58.200 0.051 0.000 0.933 148 S CB 0.283 63.285 63.200 -0.331 0.000 0.788 148 S HN 1.288 nan 8.310 nan 0.000 0.488 149 G N 1.716 110.541 108.800 0.041 0.000 2.157 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.239 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.239 149 G C 0.205 175.088 174.900 -0.028 0.000 0.982 149 G CA 0.095 45.197 45.100 0.003 0.000 0.650 149 G HN 0.498 nan 8.290 nan 0.000 0.527 150 M N 1.620 121.185 119.600 -0.058 0.000 3.422 150 M HA 0.408 4.888 4.480 0.000 0.000 0.248 150 M C 0.316 176.733 176.300 0.196 0.000 1.433 150 M CA 0.192 55.436 55.300 -0.093 0.000 1.592 150 M CB -0.674 31.784 32.600 -0.236 0.000 1.078 150 M HN 0.585 nan 8.290 nan 0.000 0.578 151 N N 0.112 118.950 118.700 0.230 0.000 2.823 151 N HA 0.889 5.629 4.740 0.000 0.000 0.251 151 N C -0.797 174.645 175.510 -0.114 0.000 1.392 151 N CA -0.895 52.243 53.050 0.147 0.000 0.864 151 N CB 1.327 39.833 38.487 0.033 0.000 1.481 151 N HN 0.196 nan 8.380 nan 0.000 0.508 152 G N -1.036 107.333 108.800 -0.718 0.000 2.677 152 G HA2 0.877 4.837 3.960 0.000 0.000 0.283 152 G HA3 0.877 4.837 3.960 0.000 0.000 0.283 152 G C -1.858 172.484 174.900 -0.930 0.000 1.221 152 G CA -0.254 44.361 45.100 -0.810 0.000 0.851 152 G HN 1.066 nan 8.290 nan 0.000 0.504 153 A N -0.957 121.421 122.820 -0.738 0.000 2.609 153 A HA 0.821 5.141 4.320 0.000 0.000 0.291 153 A C -1.418 176.102 177.584 -0.107 0.000 1.096 153 A CA -0.299 51.518 52.037 -0.367 0.000 0.684 153 A CB 1.545 20.328 19.000 -0.362 0.000 1.282 153 A HN 1.890 nan 8.150 nan 0.000 0.412 154 I N 0.162 120.772 120.570 0.067 0.000 2.730 154 I HA 0.788 4.958 4.170 0.000 0.000 0.298 154 I C -1.294 174.864 176.117 0.068 0.000 1.089 154 I CA -1.147 60.208 61.300 0.092 0.000 1.041 154 I CB 1.967 40.118 38.000 0.251 0.000 1.235 154 I HN 0.899 nan 8.210 nan 0.000 0.423 155 M N 7.251 126.850 119.600 -0.001 0.000 2.311 155 M HA 0.532 5.012 4.480 0.000 0.000 0.325 155 M C -1.936 174.397 176.300 0.057 0.000 1.061 155 M CA -0.629 54.683 55.300 0.021 0.000 0.957 155 M CB 1.757 34.320 32.600 -0.062 0.000 1.646 155 M HN 0.474 nan 8.290 nan 0.000 0.434 156 V N 6.743 126.751 119.914 0.156 0.000 2.293 156 V HA 0.352 4.472 4.120 0.000 0.000 0.275 156 V C -0.112 176.076 176.094 0.158 0.000 1.021 156 V CA -0.594 61.784 62.300 0.130 0.000 0.815 156 V CB 0.874 32.821 31.823 0.205 0.000 1.025 156 V HN 0.838 nan 8.190 nan 0.000 0.448 157 L N 6.954 128.156 121.223 -0.036 0.000 2.417 157 L HA 0.367 4.707 4.340 0.000 0.000 0.268 157 L C -2.103 174.800 176.870 0.056 0.000 1.158 157 L CA -1.535 53.266 54.840 -0.065 0.000 0.819 157 L CB 1.245 43.101 42.059 -0.339 0.000 1.112 157 L HN 0.366 nan 8.230 nan 0.000 0.458 158 P HA 0.091 nan 4.420 nan 0.000 0.272 158 P C -0.026 177.401 177.300 0.212 0.000 1.223 158 P CA -0.452 62.728 63.100 0.133 0.000 0.784 158 P CB 0.520 32.276 31.700 0.092 0.000 0.923 159 R N 2.311 122.915 120.500 0.174 0.000 2.105 159 R HA -0.150 4.191 4.340 0.000 0.000 0.239 159 R C 1.321 177.677 176.300 0.094 0.000 1.135 159 R CA 1.502 57.680 56.100 0.131 0.000 0.967 159 R CB -0.898 29.432 30.300 0.050 0.000 0.861 159 R HN 0.627 nan 8.270 nan 0.000 0.442 160 E N 0.798 121.064 120.200 0.111 0.000 2.394 160 E HA 0.146 4.496 4.350 0.000 0.000 0.191 160 E C 0.475 177.155 176.600 0.133 0.000 1.044 160 E CA 0.399 56.874 56.400 0.126 0.000 0.939 160 E CB -0.380 29.409 29.700 0.148 0.000 1.089 160 E HN 0.263 nan 8.360 nan 0.000 0.456 161 G N 1.059 109.902 108.800 0.073 0.000 2.750 161 G HA2 -0.269 3.691 3.960 0.000 0.000 0.228 161 G HA3 -0.269 3.691 3.960 0.000 0.000 0.228 161 G C -0.402 174.368 174.900 -0.216 0.000 1.367 161 G CA -0.192 44.864 45.100 -0.073 0.000 0.871 161 G HN 0.282 nan 8.290 nan 0.000 0.560 162 L N 0.596 121.593 121.223 -0.377 0.000 2.417 162 L HA 0.611 4.951 4.340 0.000 0.000 0.268 162 L C 0.701 177.216 176.870 -0.591 0.000 1.158 162 L CA -0.220 54.338 54.840 -0.470 0.000 0.819 162 L CB 0.888 42.674 42.059 -0.455 0.000 1.112 162 L HN 0.718 nan 8.230 nan 0.000 0.458 163 H N -1.219 117.771 119.070 -0.133 0.000 3.008 163 H HA 0.296 4.853 4.556 0.000 0.000 0.354 163 H C -1.061 174.248 175.328 -0.032 0.000 1.252 163 H CA -0.944 55.045 56.048 -0.098 0.000 1.117 163 H CB 1.482 31.211 29.762 -0.056 0.000 1.857 163 H HN 0.636 nan 8.280 nan 0.000 0.547 164 D N -0.402 119.979 120.400 -0.031 0.000 2.466 164 D HA 0.212 4.853 4.640 0.000 0.000 0.262 164 D C 1.592 177.911 176.300 0.033 0.000 1.177 164 D CA -0.323 53.605 54.000 -0.120 0.000 1.035 164 D CB 0.271 40.874 40.800 -0.327 0.000 1.105 164 D HN 0.610 nan 8.370 nan 0.000 0.551 165 G N -0.550 108.267 108.800 0.029 0.000 2.469 165 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 165 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 165 G C 1.012 175.933 174.900 0.035 0.000 1.150 165 G CA 0.510 45.640 45.100 0.049 0.000 0.763 165 G HN 0.510 nan 8.290 nan 0.000 0.561 166 K N 0.454 120.868 120.400 0.023 0.000 2.551 166 K HA 0.303 4.624 4.320 0.000 0.000 0.204 166 K C 1.456 178.059 176.600 0.006 0.000 1.033 166 K CA 0.328 56.623 56.287 0.014 0.000 1.187 166 K CB 0.075 32.584 32.500 0.015 0.000 0.900 166 K HN 0.353 nan 8.250 nan 0.000 0.499 167 G N 1.654 110.459 108.800 0.008 0.000 2.179 167 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 167 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 167 G C -0.207 174.733 174.900 0.066 0.000 0.977 167 G CA 0.014 45.108 45.100 -0.010 0.000 0.641 167 G HN 0.311 nan 8.290 nan 0.000 0.533 168 K N 0.826 121.261 120.400 0.058 0.000 2.205 168 K HA 0.662 4.983 4.320 0.000 0.000 0.279 168 K C 0.696 177.316 176.600 0.034 0.000 1.027 168 K CA 0.128 56.441 56.287 0.043 0.000 0.932 168 K CB 1.417 33.901 32.500 -0.026 0.000 1.032 168 K HN 0.498 nan 8.250 nan 0.000 0.466 169 A N 3.715 126.528 122.820 -0.012 0.000 2.440 169 A HA 0.274 4.594 4.320 0.000 0.000 0.251 169 A C -0.340 177.054 177.584 -0.317 0.000 1.089 169 A CA -0.347 51.510 52.037 -0.300 0.000 0.779 169 A CB -0.054 18.787 19.000 -0.265 0.000 1.022 169 A HN 0.675 nan 8.150 nan 0.000 0.492 170 L N 3.384 124.342 121.223 -0.441 0.000 2.324 170 L HA 0.305 4.645 4.340 0.000 0.000 0.274 170 L C -0.224 176.518 176.870 -0.215 0.000 1.012 170 L CA -0.236 54.316 54.840 -0.480 0.000 0.859 170 L CB 1.290 42.792 42.059 -0.928 0.000 1.224 170 L HN 0.672 nan 8.230 nan 0.000 0.429 171 T N 1.673 116.218 114.554 -0.015 0.000 2.767 171 T HA 0.436 4.786 4.350 0.000 0.000 0.288 171 T C -0.474 174.361 174.700 0.226 0.000 0.963 171 T CA -0.274 61.816 62.100 -0.016 0.000 1.019 171 T CB 0.586 69.400 68.868 -0.089 0.000 0.923 171 T HN 0.288 nan 8.240 nan 0.000 0.468 172 Y N 0.621 121.051 120.300 0.216 0.000 2.352 172 Y HA 0.563 5.113 4.550 0.000 0.000 0.326 172 Y C 0.625 176.532 175.900 0.011 0.000 1.166 172 Y CA -1.389 56.777 58.100 0.111 0.000 1.182 172 Y CB 0.664 39.184 38.460 0.100 0.000 1.216 172 Y HN 0.429 nan 8.280 nan 0.000 0.474 173 D N 1.367 121.852 120.400 0.142 0.000 2.216 173 D HA 0.038 4.678 4.640 0.000 0.000 0.208 173 D C -0.159 176.213 176.300 0.120 0.000 0.960 173 D CA 1.088 55.133 54.000 0.076 0.000 0.861 173 D CB 0.360 41.184 40.800 0.040 0.000 0.985 173 D HN 0.595 nan 8.370 nan 0.000 0.493 174 K N 0.146 120.626 120.400 0.134 0.000 2.443 174 K HA 0.637 4.958 4.320 0.000 0.000 0.251 174 K C -0.851 175.701 176.600 -0.079 0.000 0.972 174 K CA -0.723 55.572 56.287 0.014 0.000 0.833 174 K CB 3.246 35.700 32.500 -0.076 0.000 1.317 174 K HN -0.111 nan 8.250 nan 0.000 0.441 175 I N 1.392 121.808 120.570 -0.257 0.000 2.569 175 I HA 0.421 4.591 4.170 0.000 0.000 0.290 175 I C -1.904 173.988 176.117 -0.375 0.000 1.088 175 I CA -0.765 60.348 61.300 -0.312 0.000 1.047 175 I CB 1.311 39.131 38.000 -0.301 0.000 1.237 175 I HN 0.561 nan 8.210 nan 0.000 0.421 176 Y N 6.413 126.712 120.300 -0.000 0.000 2.462 176 Y HA 0.422 4.972 4.550 0.000 0.000 0.346 176 Y C -1.127 174.776 175.900 0.005 0.000 0.976 176 Y CA -0.673 57.404 58.100 -0.039 0.000 1.044 176 Y CB 1.826 40.241 38.460 -0.076 0.000 1.230 176 Y HN 0.426 nan 8.280 nan 0.000 0.455 177 Y N 2.958 123.268 120.300 0.016 0.000 2.356 177 Y HA 0.664 5.214 4.550 0.001 0.000 0.334 177 Y C -1.417 174.393 175.900 -0.150 0.000 0.958 177 Y CA -1.854 56.211 58.100 -0.060 0.000 1.196 177 Y CB 0.719 39.151 38.460 -0.046 0.000 1.137 177 Y HN 0.341 nan 8.280 nan 0.000 0.485 178 V N 6.269 125.898 119.914 -0.474 0.000 2.333 178 V HA 0.581 4.701 4.120 0.000 0.000 0.274 178 V C 0.508 176.031 176.094 -0.951 0.000 1.028 178 V CA -0.440 61.407 62.300 -0.755 0.000 0.851 178 V CB 1.116 32.472 31.823 -0.779 0.000 1.000 178 V HN 0.977 nan 8.190 nan 0.000 0.456 179 G N 3.434 111.700 108.800 -0.889 0.000 2.335 179 G HA2 0.550 4.511 3.960 0.000 0.000 0.314 179 G HA3 0.550 4.511 3.960 0.000 0.000 0.314 179 G C -0.588 174.134 174.900 -0.297 0.000 1.129 179 G CA -0.353 44.391 45.100 -0.594 0.000 0.912 179 G HN 0.716 nan 8.290 nan 0.000 0.443 180 E N 1.440 121.548 120.200 -0.154 0.000 2.197 180 E HA 0.425 4.775 4.350 0.000 0.000 0.281 180 E C -0.661 175.906 176.600 -0.054 0.000 0.995 180 E CA -0.631 55.819 56.400 0.084 0.000 0.808 180 E CB 1.187 31.076 29.700 0.314 0.000 1.093 180 E HN 0.354 nan 8.360 nan 0.000 0.394 181 Q N 3.449 123.161 119.800 -0.147 0.000 2.337 181 Q HA 0.220 4.560 4.340 0.000 0.000 0.270 181 Q C -1.821 173.912 176.000 -0.445 0.000 1.043 181 Q CA -0.821 54.759 55.803 -0.372 0.000 0.794 181 Q CB 1.421 29.778 28.738 -0.635 0.000 1.281 181 Q HN 0.560 nan 8.270 nan 0.000 0.446 182 D N 3.208 123.375 120.400 -0.389 0.000 2.280 182 D HA 0.333 4.973 4.640 0.000 0.000 0.236 182 D C -0.847 175.216 176.300 -0.396 0.000 1.082 182 D CA -0.217 53.586 54.000 -0.327 0.000 0.834 182 D CB 0.528 41.233 40.800 -0.158 0.000 1.100 182 D HN 0.223 nan 8.370 nan 0.000 0.486 183 F N 1.033 120.844 119.950 -0.230 0.000 2.492 183 F HA 0.387 4.914 4.527 0.000 0.000 0.327 183 F C -0.451 175.149 175.800 -0.333 0.000 1.079 183 F CA -0.980 56.944 58.000 -0.127 0.000 0.967 183 F CB 1.525 40.463 39.000 -0.103 0.000 1.169 183 F HN 0.196 nan 8.300 nan 0.000 0.472 184 Y N 1.591 122.071 120.300 0.300 0.000 2.646 184 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 184 Y C -0.679 175.340 175.900 0.199 0.000 1.004 184 Y CA -1.045 57.181 58.100 0.210 0.000 1.301 184 Y CB 1.139 39.690 38.460 0.153 0.000 1.093 184 Y HN 0.157 nan 8.280 nan 0.000 0.530 185 V N 5.148 125.224 119.914 0.269 0.000 2.383 185 V HA 0.387 4.507 4.120 0.000 0.000 0.275 185 V C -2.201 174.105 176.094 0.354 0.000 1.036 185 V CA -2.275 60.165 62.300 0.233 0.000 0.889 185 V CB 1.252 33.062 31.823 -0.022 0.000 0.985 185 V HN 0.450 nan 8.190 nan 0.000 0.459 186 P HA 0.377 nan 4.420 nan 0.000 0.271 186 P C -0.497 176.981 177.300 0.296 0.000 1.218 186 P CA -0.268 63.006 63.100 0.289 0.000 0.780 186 P CB 0.660 32.535 31.700 0.293 0.000 0.901 187 R N 1.283 121.887 120.500 0.173 0.000 2.778 187 R HA 0.399 4.739 4.340 0.000 0.000 0.277 187 R C -0.121 176.196 176.300 0.028 0.000 0.977 187 R CA -0.837 55.298 56.100 0.058 0.000 0.950 187 R CB 1.088 31.349 30.300 -0.065 0.000 1.165 187 R HN 0.500 nan 8.270 nan 0.000 0.474 188 D N 0.184 120.578 120.400 -0.011 0.000 2.478 188 D HA 0.006 4.646 4.640 0.000 0.000 0.269 188 D C 0.351 176.637 176.300 -0.024 0.000 1.232 188 D CA -0.523 53.469 54.000 -0.013 0.000 1.059 188 D CB 0.507 41.291 40.800 -0.027 0.000 1.104 188 D HN 0.285 nan 8.370 nan 0.000 0.566 189 E N -0.848 119.341 120.200 -0.019 0.000 2.533 189 E HA -0.078 4.272 4.350 0.000 0.000 0.201 189 E C 0.108 176.689 176.600 -0.031 0.000 1.097 189 E CA 0.319 56.706 56.400 -0.021 0.000 0.887 189 E CB -0.580 29.112 29.700 -0.013 0.000 0.855 189 E HN 0.457 nan 8.360 nan 0.000 0.540 190 N N -0.766 117.908 118.700 -0.044 0.000 2.170 190 N HA 0.075 4.815 4.740 0.000 0.000 0.222 190 N C 0.551 176.015 175.510 -0.076 0.000 1.218 190 N CA 0.437 53.456 53.050 -0.051 0.000 0.889 190 N CB 1.332 39.792 38.487 -0.044 0.000 1.083 190 N HN 0.188 nan 8.380 nan 0.000 0.520 191 G N 1.988 110.728 108.800 -0.100 0.000 2.141 191 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 191 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 191 G C 0.005 174.753 174.900 -0.254 0.000 0.982 191 G CA 0.027 45.029 45.100 -0.164 0.000 0.662 191 G HN 0.258 nan 8.290 nan 0.000 0.527 192 K N 0.262 120.550 120.400 -0.186 0.000 2.183 192 K HA 0.544 4.864 4.320 0.000 0.000 0.274 192 K C -0.089 176.423 176.600 -0.147 0.000 1.009 192 K CA -0.898 55.284 56.287 -0.175 0.000 0.888 192 K CB 0.515 32.970 32.500 -0.075 0.000 1.078 192 K HN 0.062 nan 8.250 nan 0.000 0.459 193 Y N 2.826 123.135 120.300 0.016 0.000 2.511 193 Y HA 0.002 4.552 4.550 0.000 0.000 0.332 193 Y C 0.643 176.535 175.900 -0.012 0.000 1.177 193 Y CA 0.364 58.482 58.100 0.030 0.000 1.422 193 Y CB 0.448 38.941 38.460 0.055 0.000 1.271 193 Y HN 0.335 nan 8.280 nan 0.000 0.550 194 K N 3.555 124.043 120.400 0.147 0.000 2.098 194 K HA 0.445 4.765 4.320 0.000 0.000 0.257 194 K C -0.604 175.910 176.600 -0.144 0.000 0.999 194 K CA -0.907 55.333 56.287 -0.078 0.000 0.924 194 K CB 0.971 33.347 32.500 -0.207 0.000 1.028 194 K HN 0.501 nan 8.250 nan 0.000 0.466 195 K N 1.578 121.794 120.400 -0.307 0.000 2.318 195 K HA 0.410 4.730 4.320 0.000 0.000 0.249 195 K C -1.231 175.154 176.600 -0.359 0.000 0.942 195 K CA -0.797 55.388 56.287 -0.170 0.000 0.808 195 K CB 1.373 33.838 32.500 -0.059 0.000 1.189 195 K HN 0.392 nan 8.250 nan 0.000 0.428 196 Y N -0.069 120.355 120.300 0.207 0.000 2.576 196 Y HA 0.177 4.727 4.550 0.001 0.000 0.346 196 Y C 0.775 176.831 175.900 0.260 0.000 1.018 196 Y CA -0.870 57.342 58.100 0.188 0.000 1.050 196 Y CB 1.791 40.312 38.460 0.102 0.000 1.280 196 Y HN 0.613 nan 8.280 nan 0.000 0.474 197 E N 0.918 121.300 120.200 0.304 0.000 2.478 197 E HA 0.424 4.774 4.350 0.000 0.000 0.194 197 E C -0.328 176.408 176.600 0.225 0.000 1.045 197 E CA 0.325 56.861 56.400 0.226 0.000 0.868 197 E CB 0.509 30.289 29.700 0.133 0.000 0.885 197 E HN 0.508 nan 8.360 nan 0.000 0.505 198 A N 0.307 123.198 122.820 0.118 0.000 2.605 198 A HA 0.383 4.703 4.320 0.000 0.000 0.294 198 A C -2.455 174.865 177.584 -0.440 0.000 1.062 198 A CA -1.236 50.778 52.037 -0.039 0.000 0.682 198 A CB 0.939 19.953 19.000 0.022 0.000 1.278 198 A HN -0.207 nan 8.150 nan 0.000 0.410 199 P HA -0.132 nan 4.420 nan 0.000 0.213 199 P C 1.734 179.075 177.300 0.068 0.000 1.170 199 P CA 2.535 65.500 63.100 -0.225 0.000 0.902 199 P CB 0.162 31.863 31.700 0.002 0.000 0.789 200 G N -0.475 108.395 108.800 0.116 0.000 2.479 200 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 200 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 200 G C 1.011 175.878 174.900 -0.055 0.000 1.115 200 G CA 0.910 46.057 45.100 0.079 0.000 0.757 200 G HN 0.205 nan 8.290 nan 0.000 0.560 201 D N 0.675 121.015 120.400 -0.100 0.000 2.269 201 D HA 0.066 4.706 4.640 0.000 0.000 0.208 201 D C 2.563 178.655 176.300 -0.347 0.000 0.963 201 D CA 0.987 54.927 54.000 -0.100 0.000 0.864 201 D CB -0.141 40.689 40.800 0.050 0.000 0.936 201 D HN 0.361 nan 8.370 nan 0.000 0.505 202 A N -0.461 121.984 122.820 -0.625 0.000 2.132 202 A HA -0.049 4.271 4.320 0.000 0.000 0.213 202 A C 1.854 179.158 177.584 -0.467 0.000 1.154 202 A CA 0.080 51.511 52.037 -1.011 0.000 0.753 202 A CB -0.567 17.864 19.000 -0.949 0.000 0.826 202 A HN 0.182 nan 8.150 nan 0.000 0.469 203 Y N 1.864 121.852 120.300 -0.521 0.000 1.977 203 Y HA -0.386 4.164 4.550 0.000 0.000 0.264 203 Y C 2.174 177.765 175.900 -0.514 0.000 1.167 203 Y CA 2.782 60.398 58.100 -0.806 0.000 1.102 203 Y CB -0.479 37.406 38.460 -0.959 0.000 0.948 203 Y HN 0.454 nan 8.280 nan 0.000 0.489 204 E N 0.056 120.063 120.200 -0.321 0.000 2.097 204 E HA -0.226 4.124 4.350 0.000 0.000 0.196 204 E C 1.830 178.280 176.600 -0.250 0.000 1.000 204 E CA 1.744 57.992 56.400 -0.253 0.000 0.804 204 E CB -0.436 29.221 29.700 -0.071 0.000 0.740 204 E HN 0.534 nan 8.360 nan 0.000 0.454 205 D N -0.389 119.903 120.400 -0.180 0.000 2.149 205 D HA -0.055 4.585 4.640 0.000 0.000 0.201 205 D C 1.850 178.094 176.300 -0.093 0.000 0.972 205 D CA 1.418 55.377 54.000 -0.069 0.000 0.835 205 D CB -0.357 40.489 40.800 0.076 0.000 0.966 205 D HN 0.170 nan 8.370 nan 0.000 0.476 206 T N 0.446 114.887 114.554 -0.189 0.000 2.777 206 T HA -0.074 4.276 4.350 0.000 0.000 0.266 206 T C 2.266 176.840 174.700 -0.209 0.000 1.040 206 T CA 0.568 62.598 62.100 -0.117 0.000 1.141 206 T CB -0.287 68.541 68.868 -0.066 0.000 0.868 206 T HN -0.035 nan 8.240 nan 0.000 0.444 207 V N 1.786 121.436 119.914 -0.439 0.000 2.392 207 V HA -0.189 3.931 4.120 0.000 0.000 0.249 207 V C 2.586 178.552 176.094 -0.213 0.000 1.059 207 V CA 1.431 63.489 62.300 -0.404 0.000 1.051 207 V CB -0.476 31.003 31.823 -0.572 0.000 0.658 207 V HN 0.358 nan 8.190 nan 0.000 0.455 208 K N -0.051 120.257 120.400 -0.155 0.000 2.097 208 K HA -0.084 4.236 4.320 0.000 0.000 0.206 208 K C 2.078 178.662 176.600 -0.026 0.000 1.049 208 K CA 1.152 57.395 56.287 -0.073 0.000 0.933 208 K CB -0.796 31.679 32.500 -0.042 0.000 0.717 208 K HN 0.443 nan 8.250 nan 0.000 0.442 209 V N 1.441 121.360 119.914 0.008 0.000 2.379 209 V HA -0.177 3.943 4.120 0.000 0.000 0.245 209 V C 2.413 178.552 176.094 0.075 0.000 1.044 209 V CA 1.341 63.700 62.300 0.099 0.000 1.036 209 V CB -0.451 31.493 31.823 0.203 0.000 0.664 209 V HN 0.230 nan 8.190 nan 0.000 0.453 210 M N -0.455 119.086 119.600 -0.099 0.000 2.108 210 M HA -0.221 4.259 4.480 0.000 0.000 0.261 210 M C 2.387 178.568 176.300 -0.200 0.000 1.066 210 M CA 1.929 56.998 55.300 -0.384 0.000 1.107 210 M CB -0.527 31.827 32.600 -0.410 0.000 1.356 210 M HN 0.181 nan 8.290 nan 0.000 0.406 211 R N -0.188 120.246 120.500 -0.109 0.000 2.200 211 R HA -0.114 4.227 4.340 0.000 0.000 0.234 211 R C 2.159 178.452 176.300 -0.012 0.000 1.127 211 R CA 1.770 57.835 56.100 -0.059 0.000 0.989 211 R CB -0.745 29.525 30.300 -0.050 0.000 0.869 211 R HN 0.555 nan 8.270 nan 0.000 0.459 212 T N -1.715 112.852 114.554 0.022 0.000 3.085 212 T HA 0.063 4.414 4.350 0.000 0.000 0.263 212 T C 1.190 175.937 174.700 0.078 0.000 1.127 212 T CA 0.382 62.514 62.100 0.053 0.000 1.103 212 T CB -0.129 68.785 68.868 0.077 0.000 0.921 212 T HN 0.309 nan 8.240 nan 0.000 0.510 213 L N -0.137 121.141 121.223 0.091 0.000 4.625 213 L HA -0.147 4.193 4.340 0.000 0.000 0.428 213 L C -0.372 176.636 176.870 0.230 0.000 1.129 213 L CA 0.759 55.681 54.840 0.137 0.000 0.978 213 L CB -2.810 39.295 42.059 0.078 0.000 2.043 213 L HN 0.368 nan 8.230 nan 0.000 0.847 214 T N 1.264 115.970 114.554 0.252 0.000 2.821 214 T HA 0.447 4.797 4.350 0.000 0.000 0.307 214 T C -2.020 172.753 174.700 0.122 0.000 1.034 214 T CA -1.008 61.189 62.100 0.161 0.000 0.953 214 T CB 1.771 70.694 68.868 0.092 0.000 0.968 214 T HN 0.017 nan 8.240 nan 0.000 0.462 215 P HA 0.150 nan 4.420 nan 0.000 0.272 215 P C 0.915 178.078 177.300 -0.230 0.000 1.223 215 P CA -0.318 62.447 63.100 -0.559 0.000 0.784 215 P CB 0.902 32.220 31.700 -0.636 0.000 0.923 216 T N -1.647 112.808 114.554 -0.165 0.000 3.035 216 T HA 0.058 4.408 4.350 0.000 0.000 0.259 216 T C 0.222 174.695 174.700 -0.378 0.000 1.078 216 T CA 0.741 62.780 62.100 -0.101 0.000 1.132 216 T CB -0.490 68.448 68.868 0.116 0.000 0.900 216 T HN 0.531 nan 8.240 nan 0.000 0.480 217 H N -0.721 118.277 119.070 -0.120 0.000 2.894 217 H HA 0.705 5.261 4.556 0.000 0.000 0.367 217 H C -1.562 173.688 175.328 -0.130 0.000 1.144 217 H CA -0.860 55.136 56.048 -0.087 0.000 1.180 217 H CB 2.251 32.007 29.762 -0.011 0.000 1.758 217 H HN 0.013 nan 8.280 nan 0.000 0.541 218 V N 3.342 123.226 119.914 -0.050 0.000 2.447 218 V HA 0.485 4.605 4.120 0.000 0.000 0.292 218 V C -0.501 175.478 176.094 -0.190 0.000 1.021 218 V CA -0.739 61.471 62.300 -0.151 0.000 0.850 218 V CB 1.329 33.039 31.823 -0.188 0.000 1.005 218 V HN 0.682 nan 8.190 nan 0.000 0.426 219 V N 1.289 121.109 119.914 -0.157 0.000 3.074 219 V HA 0.772 4.892 4.120 0.000 0.000 0.314 219 V C -1.106 174.930 176.094 -0.096 0.000 1.117 219 V CA -0.858 61.339 62.300 -0.173 0.000 1.014 219 V CB 2.490 34.314 31.823 0.002 0.000 1.057 219 V HN 0.404 nan 8.190 nan 0.000 0.438 220 F N 1.589 121.471 119.950 -0.113 0.000 2.422 220 F HA 0.557 5.084 4.527 0.000 0.000 0.333 220 F C 1.237 176.943 175.800 -0.156 0.000 1.095 220 F CA -0.760 57.144 58.000 -0.160 0.000 1.038 220 F CB 0.658 39.567 39.000 -0.152 0.000 1.156 220 F HN 0.952 nan 8.300 nan 0.000 0.483 221 N N 1.640 120.340 118.700 -0.001 0.000 2.716 221 N HA -0.251 4.490 4.740 0.000 0.000 0.250 221 N C 1.043 176.547 175.510 -0.010 0.000 1.033 221 N CA 0.748 53.755 53.050 -0.072 0.000 0.727 221 N CB -0.667 37.753 38.487 -0.111 0.000 0.950 221 N HN 1.153 nan 8.380 nan 0.000 0.541 222 G N -2.048 106.774 108.800 0.036 0.000 2.234 222 G HA2 -0.090 3.870 3.960 0.000 0.000 0.260 222 G HA3 -0.090 3.870 3.960 0.000 0.000 0.260 222 G C 0.035 174.998 174.900 0.106 0.000 0.987 222 G CA 0.895 46.062 45.100 0.112 0.000 0.625 222 G HN 1.411 nan 8.290 nan 0.000 0.532 223 A N -1.346 121.500 122.820 0.042 0.000 2.610 223 A HA 0.774 5.094 4.320 0.000 0.000 0.291 223 A C -0.293 177.276 177.584 -0.025 0.000 1.086 223 A CA 0.126 52.160 52.037 -0.004 0.000 0.677 223 A CB 1.161 20.138 19.000 -0.038 0.000 1.278 223 A HN 1.382 nan 8.150 nan 0.000 0.414 224 V N 1.386 121.280 119.914 -0.034 0.000 2.585 224 V HA 0.421 4.542 4.120 0.000 0.000 0.296 224 V C 1.646 177.707 176.094 -0.055 0.000 1.035 224 V CA 1.855 64.126 62.300 -0.049 0.000 1.084 224 V CB 0.444 32.258 31.823 -0.016 0.000 0.953 224 V HN 2.391 nan 8.190 nan 0.000 0.483 225 G N 4.056 112.808 108.800 -0.081 0.000 2.166 225 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 225 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 225 G C 1.049 175.906 174.900 -0.071 0.000 0.986 225 G CA 0.647 45.697 45.100 -0.083 0.000 0.683 225 G HN 1.359 nan 8.290 nan 0.000 0.527 226 A N -0.450 122.337 122.820 -0.056 0.000 1.917 226 A HA 0.192 4.512 4.320 0.000 0.000 0.219 226 A C 1.918 179.460 177.584 -0.070 0.000 1.182 226 A CA 1.712 53.721 52.037 -0.048 0.000 0.633 226 A CB -0.185 18.795 19.000 -0.033 0.000 0.819 226 A HN 1.003 nan 8.150 nan 0.000 0.448 227 L N 0.796 121.966 121.223 -0.089 0.000 3.034 227 L HA 0.205 4.546 4.340 0.000 0.000 0.245 227 L C 0.483 177.255 176.870 -0.163 0.000 1.295 227 L CA -0.063 54.693 54.840 -0.142 0.000 1.068 227 L CB -0.222 41.732 42.059 -0.176 0.000 1.426 227 L HN 0.473 nan 8.230 nan 0.000 0.531 228 T N -4.463 110.004 114.554 -0.144 0.000 2.910 228 T HA 0.800 5.150 4.350 0.000 0.000 0.287 228 T C 0.864 175.571 174.700 0.011 0.000 1.050 228 T CA 0.059 62.058 62.100 -0.169 0.000 1.011 228 T CB 2.363 71.025 68.868 -0.343 0.000 1.195 228 T HN 0.274 nan 8.240 nan 0.000 0.540 229 G N 1.351 110.252 108.800 0.168 0.000 2.634 229 G HA2 -0.343 3.617 3.960 0.000 0.000 0.318 229 G HA3 -0.343 3.617 3.960 0.000 0.000 0.318 229 G C 0.390 175.340 174.900 0.084 0.000 1.207 229 G CA 0.893 46.072 45.100 0.132 0.000 0.987 229 G HN 0.889 nan 8.290 nan 0.000 0.547 230 D N 0.864 121.293 120.400 0.049 0.000 2.349 230 D HA 0.214 4.854 4.640 0.000 0.000 0.224 230 D C 1.935 178.251 176.300 0.026 0.000 1.029 230 D CA 0.483 54.506 54.000 0.038 0.000 0.879 230 D CB 0.196 41.017 40.800 0.035 0.000 0.906 230 D HN 0.138 nan 8.370 nan 0.000 0.528 231 K N 0.514 120.918 120.400 0.006 0.000 2.372 231 K HA 0.311 4.631 4.320 0.000 0.000 0.200 231 K C 0.128 176.673 176.600 -0.092 0.000 1.022 231 K CA -0.205 56.068 56.287 -0.024 0.000 1.125 231 K CB 0.212 32.692 32.500 -0.033 0.000 0.855 231 K HN 0.053 nan 8.250 nan 0.000 0.524 232 A N 1.146 123.927 122.820 -0.066 0.000 2.520 232 A HA 0.154 4.474 4.320 0.000 0.000 0.235 232 A C 0.339 177.756 177.584 -0.279 0.000 1.065 232 A CA 0.082 52.040 52.037 -0.131 0.000 0.764 232 A CB -0.005 19.001 19.000 0.010 0.000 1.002 232 A HN 0.253 nan 8.150 nan 0.000 0.502 233 M N 1.482 120.713 119.600 -0.616 0.000 2.250 233 M HA 0.352 4.832 4.480 0.000 0.000 0.344 233 M C 0.680 176.737 176.300 -0.405 0.000 1.150 233 M CA 0.172 54.933 55.300 -0.898 0.000 1.147 233 M CB 1.198 32.596 32.600 -2.004 0.000 1.498 233 M HN 0.851 nan 8.290 nan 0.000 0.461 234 T N -0.276 114.261 114.554 -0.029 0.000 2.932 234 T HA 0.957 5.308 4.350 0.000 0.000 0.289 234 T C -0.683 174.165 174.700 0.248 0.000 1.039 234 T CA -0.875 61.303 62.100 0.129 0.000 1.024 234 T CB 2.017 70.960 68.868 0.125 0.000 1.090 234 T HN 0.868 nan 8.240 nan 0.000 0.496 235 A N 0.420 123.283 122.820 0.072 0.000 2.536 235 A HA 0.961 5.281 4.320 0.000 0.000 0.293 235 A C -1.367 176.157 177.584 -0.101 0.000 1.119 235 A CA -0.718 51.314 52.037 -0.009 0.000 0.654 235 A CB 0.817 19.720 19.000 -0.161 0.000 1.291 235 A HN 1.793 nan 8.150 nan 0.000 0.439 236 A N -0.404 122.376 122.820 -0.067 0.000 2.475 236 A HA 0.689 5.009 4.320 0.000 0.000 0.301 236 A C -0.493 177.089 177.584 -0.003 0.000 1.059 236 A CA -0.478 51.541 52.037 -0.030 0.000 0.710 236 A CB 1.027 20.037 19.000 0.016 0.000 1.288 236 A HN 1.718 nan 8.150 nan 0.000 0.408 237 V N 1.589 121.516 119.914 0.022 0.000 2.644 237 V HA 0.350 4.470 4.120 0.000 0.000 0.305 237 V C 1.644 177.763 176.094 0.042 0.000 1.053 237 V CA 2.225 64.561 62.300 0.060 0.000 1.186 237 V CB 0.236 32.094 31.823 0.058 0.000 0.895 237 V HN 2.215 nan 8.190 nan 0.000 0.490 238 G N 3.426 112.246 108.800 0.033 0.000 2.213 238 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 238 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 238 G C 0.081 174.984 174.900 0.005 0.000 0.991 238 G CA 0.135 45.238 45.100 0.005 0.000 0.629 238 G HN 0.663 nan 8.290 nan 0.000 0.517 239 E N 0.801 121.026 120.200 0.040 0.000 2.343 239 E HA 0.450 4.800 4.350 0.000 0.000 0.269 239 E C -0.051 176.543 176.600 -0.010 0.000 1.047 239 E CA -0.245 56.179 56.400 0.041 0.000 0.874 239 E CB 0.709 30.459 29.700 0.083 0.000 1.033 239 E HN 0.280 nan 8.360 nan 0.000 0.409 240 K N 1.724 122.079 120.400 -0.075 0.000 2.234 240 K HA 0.377 4.697 4.320 0.000 0.000 0.277 240 K C -1.013 175.440 176.600 -0.245 0.000 1.038 240 K CA -0.464 55.654 56.287 -0.282 0.000 0.888 240 K CB 1.463 33.819 32.500 -0.239 0.000 1.091 240 K HN 0.144 nan 8.250 nan 0.000 0.467 241 V N 4.258 123.967 119.914 -0.343 0.000 2.588 241 V HA 0.316 4.436 4.120 0.000 0.000 0.304 241 V C -0.998 174.956 176.094 -0.235 0.000 1.042 241 V CA -1.027 61.187 62.300 -0.145 0.000 0.877 241 V CB 1.722 33.618 31.823 0.122 0.000 0.996 241 V HN 0.558 nan 8.190 nan 0.000 0.425 242 L N 6.414 127.533 121.223 -0.173 0.000 2.272 242 L HA 0.639 4.980 4.340 0.000 0.000 0.289 242 L C -0.592 176.266 176.870 -0.020 0.000 1.032 242 L CA 0.236 55.012 54.840 -0.106 0.000 0.810 242 L CB 0.966 42.810 42.059 -0.359 0.000 1.205 242 L HN 0.556 nan 8.230 nan 0.000 0.422 243 I N 6.157 126.781 120.570 0.091 0.000 2.328 243 I HA 0.324 4.494 4.170 0.000 0.000 0.287 243 I C -0.509 175.729 176.117 0.202 0.000 1.012 243 I CA -0.763 60.623 61.300 0.143 0.000 1.195 243 I CB 1.489 39.550 38.000 0.102 0.000 1.350 243 I HN 0.235 nan 8.210 nan 0.000 0.464 244 V N 5.779 125.806 119.914 0.188 0.000 2.546 244 V HA 0.278 4.398 4.120 0.000 0.000 0.284 244 V C -0.408 175.883 176.094 0.328 0.000 1.050 244 V CA -0.365 62.079 62.300 0.239 0.000 0.981 244 V CB 1.175 33.097 31.823 0.166 0.000 0.990 244 V HN 0.658 nan 8.190 nan 0.000 0.474 245 H N 2.350 121.560 119.070 0.233 0.000 2.771 245 H HA 0.692 5.248 4.556 0.000 0.000 0.361 245 H C -0.410 175.011 175.328 0.155 0.000 1.108 245 H CA -0.161 55.991 56.048 0.174 0.000 1.201 245 H CB 1.774 31.668 29.762 0.221 0.000 1.681 245 H HN 0.818 nan 8.280 nan 0.000 0.534 246 S N 4.355 120.219 115.700 0.274 0.000 2.595 246 S HA 0.484 4.954 4.470 0.000 0.000 0.281 246 S C -1.388 173.296 174.600 0.139 0.000 1.117 246 S CA -0.968 57.354 58.200 0.203 0.000 0.873 246 S CB 2.555 65.862 63.200 0.177 0.000 1.108 246 S HN 0.585 nan 8.310 nan 0.000 0.477 247 Q N 0.418 120.261 119.800 0.071 0.000 2.406 247 Q HA 0.496 4.836 4.340 0.000 0.000 0.244 247 Q C -0.108 175.881 176.000 -0.018 0.000 0.884 247 Q CA -0.275 55.539 55.803 0.019 0.000 0.813 247 Q CB 1.686 30.435 28.738 0.019 0.000 1.368 247 Q HN 1.005 nan 8.270 nan 0.000 0.439 248 A N 3.056 125.842 122.820 -0.058 0.000 2.208 248 A HA 0.019 4.339 4.320 0.000 0.000 0.209 248 A C 1.086 178.605 177.584 -0.108 0.000 1.161 248 A CA 1.396 53.369 52.037 -0.107 0.000 0.782 248 A CB 0.109 19.004 19.000 -0.174 0.000 0.816 248 A HN 0.649 nan 8.150 nan 0.000 0.477 249 N N -2.002 116.665 118.700 -0.055 0.000 2.066 249 N HA 0.140 4.880 4.740 0.000 0.000 0.232 249 N C 0.130 175.647 175.510 0.012 0.000 1.316 249 N CA -0.036 52.999 53.050 -0.025 0.000 0.847 249 N CB 0.573 39.053 38.487 -0.012 0.000 1.165 249 N HN 0.308 nan 8.380 nan 0.000 0.471 250 R N 0.163 120.665 120.500 0.003 0.000 2.771 250 R HA 0.313 4.654 4.340 0.000 0.000 0.274 250 R C -1.391 174.885 176.300 -0.041 0.000 0.987 250 R CA -0.663 55.443 56.100 0.010 0.000 0.908 250 R CB 1.013 31.333 30.300 0.033 0.000 1.213 250 R HN 0.041 nan 8.270 nan 0.000 0.468 251 D N 0.747 121.117 120.400 -0.050 0.000 2.368 251 D HA 0.157 4.797 4.640 0.000 0.000 0.240 251 D C -0.238 175.920 176.300 -0.237 0.000 1.169 251 D CA 0.518 54.392 54.000 -0.209 0.000 0.906 251 D CB 1.549 42.290 40.800 -0.098 0.000 1.187 251 D HN 0.394 nan 8.370 nan 0.000 0.435 252 T N -0.769 113.521 114.554 -0.440 0.000 2.868 252 T HA 0.539 4.889 4.350 0.000 0.000 0.306 252 T C -1.491 172.956 174.700 -0.422 0.000 1.224 252 T CA -0.993 60.922 62.100 -0.308 0.000 1.012 252 T CB 1.031 69.780 68.868 -0.198 0.000 1.221 252 T HN 0.514 nan 8.240 nan 0.000 0.499 253 R N 2.221 122.556 120.500 -0.275 0.000 2.639 253 R HA 0.397 4.737 4.340 0.000 0.000 0.273 253 R C -3.157 172.896 176.300 -0.412 0.000 1.732 253 R CA -1.803 54.154 56.100 -0.239 0.000 1.586 253 R CB 0.591 30.892 30.300 0.001 0.000 1.263 253 R HN 0.321 nan 8.270 nan 0.000 0.615 254 P HA -0.021 nan 4.420 nan 0.000 0.267 254 P C -0.995 175.622 177.300 -1.138 0.000 1.200 254 P CA 0.250 62.746 63.100 -1.006 0.000 0.772 254 P CB 0.388 31.405 31.700 -1.138 0.000 0.855 255 H N 1.512 120.048 119.070 -0.891 0.000 3.099 255 H HA 0.464 5.020 4.556 0.000 0.000 0.342 255 H C -1.867 173.346 175.328 -0.191 0.000 1.054 255 H CA -0.823 54.908 56.048 -0.529 0.000 1.328 255 H CB 0.587 30.270 29.762 -0.131 0.000 1.876 255 H HN 0.167 nan 8.280 nan 0.000 0.495 256 L N 6.772 127.697 121.223 -0.497 0.000 2.268 256 L HA 0.407 4.747 4.340 0.000 0.000 0.289 256 L C -0.774 175.868 176.870 -0.379 0.000 1.064 256 L CA -0.168 54.581 54.840 -0.150 0.000 0.824 256 L CB -0.188 41.815 42.059 -0.092 0.000 1.202 256 L HN 0.651 nan 8.230 nan 0.000 0.433 257 I N 6.429 126.972 120.570 -0.045 0.000 2.581 257 I HA 0.241 4.411 4.170 0.000 0.000 0.285 257 I C 1.419 177.625 176.117 0.149 0.000 1.129 257 I CA 0.901 62.262 61.300 0.101 0.000 1.397 257 I CB 0.011 38.170 38.000 0.265 0.000 1.399 257 I HN 0.907 nan 8.210 nan 0.000 0.537 258 G N 4.146 112.985 108.800 0.066 0.000 2.232 258 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 258 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 258 G C 0.331 175.344 174.900 0.189 0.000 0.996 258 G CA -0.209 44.929 45.100 0.064 0.000 0.626 258 G HN 0.953 nan 8.290 nan 0.000 0.509 259 G N -1.353 107.460 108.800 0.021 0.000 3.212 259 G HA2 0.764 4.724 3.960 0.000 0.000 0.188 259 G HA3 0.764 4.724 3.960 0.000 0.000 0.188 259 G C -0.743 173.681 174.900 -0.795 0.000 1.254 259 G CA -0.079 44.857 45.100 -0.274 0.000 0.957 259 G HN 0.646 nan 8.290 nan 0.000 0.596 260 H N -2.771 115.803 119.070 -0.826 0.000 2.918 260 H HA 0.542 5.098 4.556 0.000 0.000 0.303 260 H C -0.267 174.737 175.328 -0.539 0.000 1.380 260 H CA -0.203 55.605 56.048 -0.400 0.000 1.134 260 H CB 1.780 31.457 29.762 -0.143 0.000 1.842 260 H HN 0.800 nan 8.280 nan 0.000 0.533 261 G N 0.247 109.001 108.800 -0.077 0.000 2.716 261 G HA2 0.155 4.115 3.960 0.000 0.000 0.333 261 G HA3 0.155 4.115 3.960 0.000 0.000 0.333 261 G C -0.236 174.536 174.900 -0.213 0.000 1.168 261 G CA -0.405 44.476 45.100 -0.364 0.000 1.064 261 G HN 0.576 nan 8.290 nan 0.000 0.479 262 D N 1.089 121.463 120.400 -0.043 0.000 2.123 262 D HA -0.084 4.556 4.640 0.000 0.000 0.196 262 D C -0.166 175.751 176.300 -0.638 0.000 0.992 262 D CA 1.661 55.534 54.000 -0.211 0.000 0.833 262 D CB 0.127 40.929 40.800 0.004 0.000 0.954 262 D HN 0.486 nan 8.370 nan 0.000 0.455 263 Y N -0.944 119.252 120.300 -0.173 0.000 2.386 263 Y HA 0.434 4.984 4.550 0.000 0.000 0.334 263 Y C -0.502 175.072 175.900 -0.544 0.000 1.002 263 Y CA -0.853 56.988 58.100 -0.432 0.000 1.068 263 Y CB 2.339 40.449 38.460 -0.584 0.000 1.203 263 Y HN -0.411 nan 8.280 nan 0.000 0.443 264 V N 2.754 122.367 119.914 -0.501 0.000 2.525 264 V HA 0.252 4.372 4.120 0.000 0.000 0.299 264 V C -1.045 174.854 176.094 -0.325 0.000 1.034 264 V CA -1.105 60.923 62.300 -0.454 0.000 0.863 264 V CB 1.780 33.232 31.823 -0.618 0.000 0.999 264 V HN 0.780 nan 8.190 nan 0.000 0.423 265 W N 3.947 125.233 121.300 -0.022 0.000 1.978 265 W HA 0.368 5.029 4.660 0.000 0.000 0.373 265 W C 1.117 177.631 176.519 -0.008 0.000 0.813 265 W CA -0.292 57.070 57.345 0.028 0.000 1.571 265 W CB 0.923 30.450 29.460 0.112 0.000 1.746 265 W HN 0.849 nan 8.180 nan 0.000 0.302 266 A N 1.544 124.451 122.820 0.144 0.000 1.948 266 A HA -0.257 4.064 4.320 0.000 0.000 0.220 266 A C 2.149 179.827 177.584 0.157 0.000 1.177 266 A CA 2.674 54.815 52.037 0.172 0.000 0.636 266 A CB -0.691 18.423 19.000 0.191 0.000 0.815 266 A HN 0.472 nan 8.150 nan 0.000 0.449 267 T N -4.496 110.132 114.554 0.124 0.000 3.055 267 T HA 0.343 4.693 4.350 0.000 0.000 0.265 267 T C 1.539 176.219 174.700 -0.033 0.000 1.111 267 T CA 1.219 63.357 62.100 0.064 0.000 1.118 267 T CB -0.180 68.723 68.868 0.059 0.000 0.909 267 T HN 1.795 nan 8.240 nan 0.000 0.501 268 G N 0.694 109.477 108.800 -0.028 0.000 2.157 268 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 268 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 268 G C -0.140 174.404 174.900 -0.594 0.000 0.979 268 G CA 0.056 45.005 45.100 -0.252 0.000 0.650 268 G HN 0.656 nan 8.290 nan 0.000 0.529 269 K N 0.066 120.255 120.400 -0.351 0.000 2.240 269 K HA 0.688 5.008 4.320 0.000 0.000 0.271 269 K C 0.717 177.202 176.600 -0.193 0.000 1.018 269 K CA -0.989 55.064 56.287 -0.390 0.000 0.874 269 K CB 0.363 32.770 32.500 -0.156 0.000 1.098 269 K HN -0.024 nan 8.250 nan 0.000 0.458 270 F N 0.497 120.341 119.950 -0.176 0.000 2.451 270 F HA -0.054 4.473 4.527 0.000 0.000 0.299 270 F C 1.151 176.977 175.800 0.042 0.000 1.101 270 F CA 0.576 58.444 58.000 -0.220 0.000 1.436 270 F CB -0.279 38.512 39.000 -0.349 0.000 1.074 270 F HN 0.530 nan 8.300 nan 0.000 0.553 271 N N -0.735 118.080 118.700 0.192 0.000 2.463 271 N HA -0.027 4.714 4.740 0.000 0.000 0.181 271 N C 0.200 175.807 175.510 0.162 0.000 1.078 271 N CA 0.505 53.652 53.050 0.161 0.000 0.902 271 N CB -0.167 38.387 38.487 0.111 0.000 0.970 271 N HN 0.034 nan 8.380 nan 0.000 0.451 272 T N 2.597 117.267 114.554 0.193 0.000 2.767 272 T HA 0.347 4.697 4.350 0.000 0.000 0.288 272 T C -2.530 172.327 174.700 0.263 0.000 0.963 272 T CA -1.343 60.863 62.100 0.177 0.000 1.019 272 T CB 1.982 70.938 68.868 0.147 0.000 0.923 272 T HN -0.074 nan 8.240 nan 0.000 0.468 273 P HA 0.158 nan 4.420 nan 0.000 0.266 273 P C -2.314 174.987 177.300 0.001 0.000 1.195 273 P CA -1.071 62.103 63.100 0.124 0.000 0.768 273 P CB -0.162 31.576 31.700 0.063 0.000 0.838 274 P HA 0.138 nan 4.420 nan 0.000 0.275 274 P C -0.712 176.418 177.300 -0.283 0.000 1.228 274 P CA -0.041 62.723 63.100 -0.560 0.000 0.786 274 P CB 0.809 31.754 31.700 -1.258 0.000 0.927 275 D N 0.421 120.671 120.400 -0.250 0.000 2.304 275 D HA 0.267 4.908 4.640 0.000 0.000 0.247 275 D C 0.155 176.306 176.300 -0.247 0.000 1.089 275 D CA -0.022 53.876 54.000 -0.171 0.000 0.910 275 D CB 1.286 42.025 40.800 -0.103 0.000 1.199 275 D HN 0.173 nan 8.370 nan 0.000 0.426 276 V N -1.868 117.911 119.914 -0.225 0.000 2.815 276 V HA 0.443 4.563 4.120 0.000 0.000 0.314 276 V C -0.229 175.718 176.094 -0.244 0.000 1.064 276 V CA -0.915 61.185 62.300 -0.333 0.000 0.952 276 V CB 1.888 33.485 31.823 -0.375 0.000 1.020 276 V HN 0.529 nan 8.190 nan 0.000 0.439 277 D N 0.226 120.458 120.400 -0.281 0.000 2.772 277 D HA -0.140 4.500 4.640 0.000 0.000 0.233 277 D C 0.181 176.438 176.300 -0.072 0.000 1.143 277 D CA 0.970 54.850 54.000 -0.199 0.000 0.700 277 D CB -0.712 39.968 40.800 -0.199 0.000 1.076 277 D HN 0.810 nan 8.370 nan 0.000 0.430 278 Q N 0.184 119.963 119.800 -0.034 0.000 2.332 278 Q HA 0.103 4.443 4.340 0.000 0.000 0.263 278 Q C 1.774 177.984 176.000 0.350 0.000 0.979 278 Q CA 0.343 56.230 55.803 0.140 0.000 0.885 278 Q CB 0.936 29.754 28.738 0.134 0.000 1.218 278 Q HN 0.628 nan 8.270 nan 0.000 0.405 279 E N 0.848 121.264 120.200 0.359 0.000 2.099 279 E HA 0.051 4.401 4.350 0.000 0.000 0.191 279 E C -0.342 176.521 176.600 0.437 0.000 0.962 279 E CA 0.485 57.120 56.400 0.391 0.000 0.826 279 E CB 0.483 30.338 29.700 0.259 0.000 0.788 279 E HN 0.366 nan 8.360 nan 0.000 0.461 280 T N 1.164 115.901 114.554 0.305 0.000 3.071 280 T HA 0.380 4.730 4.350 0.000 0.000 0.311 280 T C -1.542 173.288 174.700 0.217 0.000 1.042 280 T CA -0.853 61.291 62.100 0.072 0.000 1.028 280 T CB 0.778 69.574 68.868 -0.120 0.000 1.068 280 T HN 0.362 nan 8.240 nan 0.000 0.451 281 W N 2.424 123.768 121.300 0.073 0.000 2.578 281 W HA 0.876 5.537 4.660 0.000 0.000 0.364 281 W C -1.222 175.377 176.519 0.133 0.000 1.144 281 W CA -1.479 55.918 57.345 0.088 0.000 1.242 281 W CB 0.641 30.141 29.460 0.067 0.000 1.382 281 W HN 0.521 nan 8.180 nan 0.000 0.625 282 F N 1.990 122.047 119.950 0.178 0.000 2.507 282 F HA 0.644 5.171 4.527 0.000 0.000 0.325 282 F C -1.027 174.831 175.800 0.096 0.000 1.116 282 F CA -1.540 56.495 58.000 0.057 0.000 0.930 282 F CB 1.028 40.053 39.000 0.042 0.000 1.146 282 F HN 0.247 nan 8.300 nan 0.000 0.447 283 I N 8.293 128.542 120.570 -0.535 0.000 2.439 283 I HA 0.324 4.494 4.170 0.000 0.000 0.283 283 I C -2.344 173.429 176.117 -0.573 0.000 1.023 283 I CA -2.116 58.993 61.300 -0.318 0.000 1.100 283 I CB 1.945 39.856 38.000 -0.148 0.000 1.238 283 I HN 0.366 nan 8.210 nan 0.000 0.445 284 P HA 0.092 nan 4.420 nan 0.000 0.275 284 P C 0.221 177.480 177.300 -0.069 0.000 1.228 284 P CA -0.067 62.952 63.100 -0.135 0.000 0.786 284 P CB 0.781 32.568 31.700 0.145 0.000 0.927 285 G N 0.698 109.476 108.800 -0.037 0.000 2.321 285 G HA2 0.287 4.247 3.960 0.000 0.000 0.237 285 G HA3 0.287 4.247 3.960 0.000 0.000 0.237 285 G C 1.026 175.950 174.900 0.041 0.000 1.282 285 G CA 0.347 45.443 45.100 -0.005 0.000 0.886 285 G HN 0.890 nan 8.290 nan 0.000 0.528 286 G N -0.324 108.506 108.800 0.051 0.000 2.141 286 G HA2 0.262 4.222 3.960 0.000 0.000 0.231 286 G HA3 0.262 4.222 3.960 0.000 0.000 0.231 286 G C 0.352 175.379 174.900 0.212 0.000 0.984 286 G CA 0.738 45.929 45.100 0.153 0.000 0.660 286 G HN 2.073 nan 8.290 nan 0.000 0.525 287 A N -1.110 121.775 122.820 0.108 0.000 2.532 287 A HA 1.125 5.445 4.320 0.000 0.000 0.290 287 A C -0.113 177.502 177.584 0.051 0.000 1.143 287 A CA 0.210 52.306 52.037 0.098 0.000 0.728 287 A CB 1.438 20.481 19.000 0.072 0.000 1.317 287 A HN 2.095 nan 8.150 nan 0.000 0.414 288 A N -0.596 122.236 122.820 0.021 0.000 2.401 288 A HA 0.918 5.239 4.320 0.000 0.000 0.310 288 A C 0.018 177.614 177.584 0.020 0.000 1.075 288 A CA -0.066 51.993 52.037 0.037 0.000 0.746 288 A CB 1.604 20.605 19.000 0.000 0.000 1.277 288 A HN 2.168 nan 8.150 nan 0.000 0.425 289 G N -0.917 107.952 108.800 0.114 0.000 2.658 289 G HA2 0.833 4.793 3.960 0.000 0.000 0.292 289 G HA3 0.833 4.793 3.960 0.000 0.000 0.292 289 G C -0.885 174.145 174.900 0.216 0.000 1.320 289 G CA -0.081 45.108 45.100 0.149 0.000 0.933 289 G HN 1.816 nan 8.290 nan 0.000 0.476 290 A N -0.900 122.077 122.820 0.261 0.000 2.427 290 A HA 0.901 5.221 4.320 0.000 0.000 0.298 290 A C -0.403 177.381 177.584 0.333 0.000 1.036 290 A CA -0.027 52.206 52.037 0.327 0.000 0.701 290 A CB 1.584 20.794 19.000 0.349 0.000 1.250 290 A HN 2.103 nan 8.150 nan 0.000 0.412 291 A N 1.478 124.429 122.820 0.219 0.000 2.343 291 A HA 0.762 5.082 4.320 0.000 0.000 0.316 291 A C -1.215 176.490 177.584 0.201 0.000 1.104 291 A CA -0.390 51.651 52.037 0.006 0.000 0.768 291 A CB 0.692 19.479 19.000 -0.355 0.000 1.213 291 A HN 1.332 nan 8.150 nan 0.000 0.456 292 F N 2.649 122.646 119.950 0.079 0.000 2.436 292 F HA 0.686 5.213 4.527 0.000 0.000 0.340 292 F C -1.048 174.830 175.800 0.129 0.000 1.113 292 F CA -0.299 57.794 58.000 0.155 0.000 1.022 292 F CB 1.204 40.365 39.000 0.269 0.000 1.128 292 F HN 0.611 nan 8.300 nan 0.000 0.466 293 Y N 3.299 123.374 120.300 -0.374 0.000 2.513 293 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 293 Y C -1.182 174.416 175.900 -0.503 0.000 1.055 293 Y CA -1.109 56.763 58.100 -0.381 0.000 1.020 293 Y CB 2.047 40.196 38.460 -0.519 0.000 1.301 293 Y HN 0.505 nan 8.280 nan 0.000 0.453 294 T N 6.888 120.892 114.554 -0.917 0.000 2.770 294 T HA 0.394 4.744 4.350 0.000 0.000 0.297 294 T C -0.769 173.276 174.700 -1.092 0.000 0.997 294 T CA -0.270 61.402 62.100 -0.714 0.000 0.949 294 T CB -0.369 68.303 68.868 -0.326 0.000 0.941 294 T HN 0.342 nan 8.240 nan 0.000 0.457 295 F N 2.739 122.283 119.950 -0.677 0.000 2.529 295 F HA 0.153 4.681 4.527 0.000 0.000 0.365 295 F C 1.786 177.423 175.800 -0.272 0.000 1.102 295 F CA 0.098 57.807 58.000 -0.485 0.000 1.271 295 F CB 0.844 39.691 39.000 -0.255 0.000 1.120 295 F HN 0.465 nan 8.300 nan 0.000 0.579 296 Q N 1.005 120.823 119.800 0.030 0.000 2.353 296 Q HA 0.161 4.501 4.340 0.000 0.000 0.240 296 Q C -0.163 175.847 176.000 0.017 0.000 0.868 296 Q CA 0.429 56.234 55.803 0.003 0.000 0.944 296 Q CB 0.806 29.527 28.738 -0.028 0.000 1.104 296 Q HN 0.600 nan 8.270 nan 0.000 0.531 297 Q N 1.041 120.922 119.800 0.136 0.000 2.375 297 Q HA 0.479 4.819 4.340 0.000 0.000 0.271 297 Q C -2.402 173.775 176.000 0.296 0.000 1.074 297 Q CA -1.812 54.023 55.803 0.052 0.000 0.808 297 Q CB 2.873 31.516 28.738 -0.158 0.000 1.327 297 Q HN 0.003 nan 8.270 nan 0.000 0.441 298 P HA 0.540 nan 4.420 nan 0.000 0.282 298 P C 0.012 177.519 177.300 0.344 0.000 1.287 298 P CA 0.179 63.453 63.100 0.291 0.000 0.792 298 P CB 1.087 32.927 31.700 0.233 0.000 1.163 299 G N -0.703 108.244 108.800 0.245 0.000 2.409 299 G HA2 0.008 3.968 3.960 0.000 0.000 0.421 299 G HA3 0.008 3.968 3.960 0.000 0.000 0.421 299 G C -0.789 174.213 174.900 0.169 0.000 1.259 299 G CA -0.260 44.937 45.100 0.162 0.000 1.011 299 G HN 0.772 nan 8.290 nan 0.000 0.497 300 I N -2.295 118.311 120.570 0.061 0.000 2.488 300 I HA 0.851 5.021 4.170 0.000 0.000 0.299 300 I C -0.736 175.421 176.117 0.066 0.000 0.984 300 I CA -1.197 60.162 61.300 0.099 0.000 1.250 300 I CB 1.500 39.469 38.000 -0.052 0.000 1.389 300 I HN 0.523 nan 8.210 nan 0.000 0.488 301 Y N 3.630 124.034 120.300 0.174 0.000 2.499 301 Y HA 0.760 5.311 4.550 0.000 0.000 0.347 301 Y C 0.089 176.188 175.900 0.331 0.000 0.987 301 Y CA -0.888 57.367 58.100 0.258 0.000 1.044 301 Y CB 2.268 40.941 38.460 0.355 0.000 1.245 301 Y HN 0.823 nan 8.280 nan 0.000 0.461 302 A N 2.350 125.458 122.820 0.480 0.000 2.317 302 A HA 0.593 4.914 4.320 0.000 0.000 0.327 302 A C -2.082 175.813 177.584 0.517 0.000 1.178 302 A CA -0.580 51.781 52.037 0.539 0.000 0.817 302 A CB 0.383 19.665 19.000 0.470 0.000 1.189 302 A HN 0.672 nan 8.150 nan 0.000 0.489 303 Y N 3.149 123.680 120.300 0.385 0.000 2.328 303 Y HA 0.537 5.088 4.550 0.000 0.000 0.337 303 Y C -0.250 175.832 175.900 0.304 0.000 0.966 303 Y CA -0.650 57.638 58.100 0.312 0.000 1.136 303 Y CB 1.443 40.130 38.460 0.379 0.000 1.170 303 Y HN 0.849 nan 8.280 nan 0.000 0.470 304 V N 2.992 122.836 119.914 -0.117 0.000 3.160 304 V HA 0.570 4.690 4.120 0.000 0.000 0.310 304 V C -1.029 174.941 176.094 -0.206 0.000 1.181 304 V CA -1.242 60.984 62.300 -0.124 0.000 1.047 304 V CB 1.992 33.660 31.823 -0.257 0.000 1.068 304 V HN 0.798 nan 8.190 nan 0.000 0.441 305 N N 0.997 119.597 118.700 -0.166 0.000 2.408 305 N HA 0.165 4.905 4.740 0.000 0.000 0.257 305 N C 0.459 175.857 175.510 -0.186 0.000 1.064 305 N CA -0.008 52.947 53.050 -0.157 0.000 0.952 305 N CB 0.395 38.793 38.487 -0.149 0.000 1.093 305 N HN 0.944 nan 8.380 nan 0.000 0.490 306 H N 2.925 121.878 119.070 -0.195 0.000 2.574 306 H HA -0.017 4.539 4.556 0.000 0.000 0.277 306 H C -0.292 174.969 175.328 -0.112 0.000 1.058 306 H CA 0.329 56.281 56.048 -0.159 0.000 1.171 306 H CB -0.077 29.563 29.762 -0.203 0.000 1.304 306 H HN 0.522 nan 8.280 nan 0.000 0.620 307 N N 1.265 119.947 118.700 -0.029 0.000 2.469 307 N HA -0.008 4.732 4.740 0.000 0.000 0.239 307 N C 1.095 176.548 175.510 -0.094 0.000 1.053 307 N CA -0.222 52.821 53.050 -0.013 0.000 0.937 307 N CB 0.369 38.842 38.487 -0.024 0.000 1.163 307 N HN 0.287 nan 8.380 nan 0.000 0.509 308 L N 3.483 124.657 121.223 -0.082 0.000 2.261 308 L HA -0.150 4.190 4.340 0.000 0.000 0.216 308 L C 1.959 178.824 176.870 -0.008 0.000 1.114 308 L CA 0.932 55.733 54.840 -0.065 0.000 0.777 308 L CB -0.144 41.932 42.059 0.029 0.000 0.910 308 L HN 0.592 nan 8.230 nan 0.000 0.440 309 I N -0.472 120.085 120.570 -0.021 0.000 2.286 309 I HA -0.225 3.945 4.170 0.000 0.000 0.245 309 I C 2.373 178.444 176.117 -0.076 0.000 1.104 309 I CA 1.216 62.504 61.300 -0.019 0.000 1.397 309 I CB -0.209 37.780 38.000 -0.019 0.000 1.072 309 I HN 0.276 nan 8.210 nan 0.000 0.417 310 E N 0.983 121.114 120.200 -0.116 0.000 2.106 310 E HA -0.162 4.188 4.350 0.000 0.000 0.192 310 E C 2.324 178.761 176.600 -0.272 0.000 0.984 310 E CA 1.174 57.473 56.400 -0.169 0.000 0.806 310 E CB -0.088 29.520 29.700 -0.154 0.000 0.750 310 E HN 0.492 nan 8.360 nan 0.000 0.458 311 A N 0.738 123.342 122.820 -0.359 0.000 1.841 311 A HA -0.116 4.204 4.320 0.000 0.000 0.214 311 A C 1.680 178.853 177.584 -0.685 0.000 1.195 311 A CA 1.154 52.810 52.037 -0.635 0.000 0.611 311 A CB -0.536 17.944 19.000 -0.866 0.000 0.835 311 A HN 0.176 nan 8.150 nan 0.000 0.443 312 F N -0.487 119.387 119.950 -0.127 0.000 2.754 312 F HA 0.184 4.712 4.527 0.001 0.000 0.297 312 F C 2.130 177.881 175.800 -0.082 0.000 1.122 312 F CA 0.614 58.557 58.000 -0.094 0.000 1.400 312 F CB 0.325 39.281 39.000 -0.073 0.000 1.117 312 F HN 0.181 nan 8.300 nan 0.000 0.587 313 E N -0.873 119.339 120.200 0.021 0.000 2.364 313 E HA 0.156 4.506 4.350 0.000 0.000 0.203 313 E C 1.774 178.333 176.600 -0.068 0.000 0.888 313 E CA 0.392 56.788 56.400 -0.007 0.000 0.989 313 E CB -0.003 29.690 29.700 -0.012 0.000 0.985 313 E HN 0.239 nan 8.360 nan 0.000 0.499 314 L N -0.391 120.762 121.223 -0.117 0.000 2.477 314 L HA 0.266 4.607 4.340 0.000 0.000 0.220 314 L C 1.449 178.230 176.870 -0.148 0.000 1.106 314 L CA 1.250 55.999 54.840 -0.151 0.000 0.851 314 L CB 0.200 42.163 42.059 -0.160 0.000 0.994 314 L HN 0.316 nan 8.230 nan 0.000 0.462 315 G N -1.382 107.302 108.800 -0.194 0.000 2.192 315 G HA2 -0.155 3.805 3.960 0.000 0.000 0.193 315 G HA3 -0.155 3.805 3.960 0.000 0.000 0.193 315 G C 0.615 175.259 174.900 -0.426 0.000 0.999 315 G CA -0.087 44.880 45.100 -0.222 0.000 0.659 315 G HN 0.469 nan 8.290 nan 0.000 0.503 316 A N 0.234 122.703 122.820 -0.585 0.000 3.091 316 A HA 0.843 5.163 4.320 0.000 0.000 0.264 316 A C 0.704 177.659 177.584 -1.048 0.000 1.673 316 A CA 1.188 52.578 52.037 -1.079 0.000 1.362 316 A CB -0.649 17.831 19.000 -0.867 0.000 1.137 316 A HN 2.037 nan 8.150 nan 0.000 0.617 317 A N 0.437 122.814 122.820 -0.738 0.000 2.455 317 A HA 0.854 5.175 4.320 0.000 0.000 0.300 317 A C -0.227 177.334 177.584 -0.039 0.000 1.040 317 A CA 0.168 52.018 52.037 -0.312 0.000 0.697 317 A CB 1.221 20.001 19.000 -0.367 0.000 1.265 317 A HN 1.755 nan 8.150 nan 0.000 0.407 318 A N 1.509 124.462 122.820 0.222 0.000 2.485 318 A HA 0.911 5.232 4.320 0.000 0.000 0.292 318 A C -0.800 176.872 177.584 0.147 0.000 1.147 318 A CA -0.542 51.571 52.037 0.127 0.000 0.750 318 A CB 1.021 20.178 19.000 0.262 0.000 1.331 318 A HN 0.975 nan 8.150 nan 0.000 0.419 319 H N -1.400 117.698 119.070 0.045 0.000 2.747 319 H HA 0.627 5.183 4.556 0.000 0.000 0.371 319 H C -1.868 173.401 175.328 -0.099 0.000 1.161 319 H CA -0.425 55.672 56.048 0.083 0.000 1.167 319 H CB 2.071 31.874 29.762 0.068 0.000 1.732 319 H HN 0.485 nan 8.280 nan 0.000 0.544 320 F N 1.356 121.449 119.950 0.239 0.000 2.518 320 F HA 0.331 4.859 4.527 0.000 0.000 0.323 320 F C -0.304 175.555 175.800 0.099 0.000 1.129 320 F CA -0.723 57.332 58.000 0.091 0.000 0.920 320 F CB 1.696 40.755 39.000 0.099 0.000 1.160 320 F HN 0.199 nan 8.300 nan 0.000 0.440 321 K N 3.790 124.286 120.400 0.161 0.000 2.334 321 K HA 0.584 4.904 4.320 0.000 0.000 0.265 321 K C -1.281 175.351 176.600 0.053 0.000 1.039 321 K CA -0.527 55.828 56.287 0.113 0.000 0.920 321 K CB 1.665 34.205 32.500 0.066 0.000 1.160 321 K HN 0.314 nan 8.250 nan 0.000 0.451 322 V N 3.074 123.021 119.914 0.055 0.000 2.398 322 V HA 0.251 4.371 4.120 0.000 0.000 0.286 322 V C 0.295 176.413 176.094 0.039 0.000 1.026 322 V CA -0.844 61.419 62.300 -0.061 0.000 0.868 322 V CB 1.397 33.107 31.823 -0.188 0.000 0.982 322 V HN 0.824 nan 8.190 nan 0.000 0.443 323 T N 1.514 116.080 114.554 0.020 0.000 2.907 323 T HA 0.912 5.262 4.350 0.000 0.000 0.284 323 T C 0.241 174.976 174.700 0.059 0.000 1.004 323 T CA 0.102 62.233 62.100 0.051 0.000 1.063 323 T CB 1.824 70.717 68.868 0.042 0.000 0.992 323 T HN 1.500 nan 8.240 nan 0.000 0.483 324 G N 0.984 109.832 108.800 0.080 0.000 2.352 324 G HA2 0.286 4.246 3.960 0.000 0.000 0.283 324 G HA3 0.286 4.246 3.960 0.000 0.000 0.283 324 G C -1.874 173.093 174.900 0.111 0.000 1.308 324 G CA -1.005 44.144 45.100 0.082 0.000 0.892 324 G HN 0.815 nan 8.290 nan 0.000 0.504 325 E N 0.113 120.376 120.200 0.106 0.000 2.191 325 E HA 0.253 4.604 4.350 0.000 0.000 0.278 325 E C -0.466 176.240 176.600 0.175 0.000 0.972 325 E CA -0.758 55.724 56.400 0.136 0.000 0.804 325 E CB 1.883 31.640 29.700 0.097 0.000 1.110 325 E HN 0.491 nan 8.360 nan 0.000 0.394 326 W N 3.676 125.003 121.300 0.045 0.000 2.181 326 W HA 0.053 4.713 4.660 0.000 0.000 0.335 326 W C -0.315 176.232 176.519 0.048 0.000 1.310 326 W CA 0.137 57.512 57.345 0.050 0.000 1.226 326 W CB 0.806 30.289 29.460 0.038 0.000 1.155 326 W HN 0.438 nan 8.180 nan 0.000 0.565 327 N N 4.121 122.511 118.700 -0.518 0.000 2.511 327 N HA 0.041 4.781 4.740 0.000 0.000 0.249 327 N C 0.209 175.517 175.510 -0.336 0.000 0.971 327 N CA -0.104 52.762 53.050 -0.307 0.000 0.938 327 N CB 0.594 38.914 38.487 -0.278 0.000 1.131 327 N HN 0.339 nan 8.380 nan 0.000 0.505 328 D N 1.443 121.866 120.400 0.038 0.000 2.347 328 D HA -0.116 4.524 4.640 0.000 0.000 0.215 328 D C 0.649 177.004 176.300 0.092 0.000 0.976 328 D CA 0.563 54.679 54.000 0.193 0.000 0.884 328 D CB 0.479 41.423 40.800 0.239 0.000 0.915 328 D HN 0.638 nan 8.370 nan 0.000 0.526 329 D N 0.313 120.724 120.400 0.018 0.000 2.162 329 D HA -0.046 4.594 4.640 0.000 0.000 0.203 329 D C 2.269 178.570 176.300 0.000 0.000 0.967 329 D CA 0.471 54.480 54.000 0.014 0.000 0.840 329 D CB 0.036 40.836 40.800 0.000 0.000 0.972 329 D HN 0.129 nan 8.370 nan 0.000 0.482 330 L N -0.894 120.297 121.223 -0.053 0.000 2.027 330 L HA 0.064 4.404 4.340 0.000 0.000 0.206 330 L C 1.260 178.128 176.870 -0.003 0.000 1.074 330 L CA 0.601 55.408 54.840 -0.056 0.000 0.745 330 L CB -0.087 41.889 42.059 -0.139 0.000 0.898 330 L HN 0.199 nan 8.230 nan 0.000 0.433 331 M N -1.448 118.167 119.600 0.025 0.000 2.414 331 M HA 0.321 4.801 4.480 0.000 0.000 0.287 331 M C -1.471 175.064 176.300 0.391 0.000 1.181 331 M CA -0.190 55.222 55.300 0.186 0.000 0.933 331 M CB 2.488 35.230 32.600 0.237 0.000 1.732 331 M HN -0.196 nan 8.290 nan 0.000 0.486 332 T N 1.148 115.879 114.554 0.295 0.000 2.942 332 T HA 0.370 4.720 4.350 0.000 0.000 0.327 332 T C -1.591 173.189 174.700 0.134 0.000 1.360 332 T CA -0.387 61.870 62.100 0.261 0.000 1.055 332 T CB 1.871 70.862 68.868 0.204 0.000 1.261 332 T HN 0.695 nan 8.240 nan 0.000 0.485 333 S N 3.227 118.966 115.700 0.065 0.000 2.485 333 S HA 0.305 4.776 4.470 0.000 0.000 0.312 333 S C 1.480 176.094 174.600 0.022 0.000 1.102 333 S CA -0.616 57.597 58.200 0.022 0.000 1.066 333 S CB -0.314 62.867 63.200 -0.032 0.000 1.102 333 S HN 0.552 nan 8.310 nan 0.000 0.519 334 V N 4.890 124.824 119.914 0.032 0.000 2.343 334 V HA 0.010 4.130 4.120 0.000 0.000 0.247 334 V C 0.769 176.871 176.094 0.014 0.000 1.051 334 V CA 1.267 63.584 62.300 0.027 0.000 1.036 334 V CB -0.460 31.381 31.823 0.030 0.000 0.654 334 V HN 0.754 nan 8.190 nan 0.000 0.451 335 L N 0.162 121.390 121.223 0.009 0.000 2.457 335 L HA 0.772 5.113 4.340 0.000 0.000 0.266 335 L C -0.045 176.822 176.870 -0.005 0.000 0.979 335 L CA -0.639 54.202 54.840 0.001 0.000 0.857 335 L CB 0.842 42.903 42.059 0.003 0.000 1.213 335 L HN 0.036 nan 8.230 nan 0.000 0.418 336 A N 6.262 129.074 122.820 -0.014 0.000 2.507 336 A HA 0.513 4.834 4.320 0.000 0.000 0.235 336 A C -2.123 175.450 177.584 -0.018 0.000 1.070 336 A CA -0.766 51.257 52.037 -0.023 0.000 0.768 336 A CB -0.799 18.183 19.000 -0.031 0.000 1.011 336 A HN 0.659 nan 8.150 nan 0.000 0.502 337 P HA 0.045 nan 4.420 nan 0.000 0.255 337 P C -0.378 176.912 177.300 -0.016 0.000 1.173 337 P CA 0.809 63.899 63.100 -0.017 0.000 0.780 337 P CB -0.091 31.596 31.700 -0.021 0.000 0.758 338 S N 1.824 117.517 115.700 -0.012 0.000 2.556 338 S HA 0.758 5.228 4.470 0.000 0.000 0.271 338 S C 0.008 174.603 174.600 -0.008 0.000 1.135 338 S CA -0.832 57.361 58.200 -0.011 0.000 0.858 338 S CB 1.872 65.066 63.200 -0.010 0.000 1.114 338 S HN 0.437 nan 8.310 nan 0.000 0.468 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925