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 1aq8_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 0.000 175.982 176.117 -0.226 0.000 1.063 9 I CA 0.000 61.126 61.300 -0.290 0.000 1.566 9 I CB 0.000 37.735 38.000 -0.442 0.000 1.214 10 A N 2.706 125.433 122.820 -0.155 0.000 2.024 10 A HA -0.103 nan 4.320 nan 0.000 0.220 10 A C 0.604 178.132 177.584 -0.093 0.000 1.164 10 A CA 2.246 54.214 52.037 -0.116 0.000 0.643 10 A CB -0.874 18.076 19.000 -0.084 0.000 0.806 10 A HN 0.150 8.218 8.150 -0.136 0.000 0.451 11 A N -2.741 120.028 122.820 -0.085 0.000 2.218 11 A HA 0.057 nan 4.320 nan 0.000 0.209 11 A C 0.000 177.546 177.584 -0.064 0.000 1.168 11 A CA -0.106 51.893 52.037 -0.063 0.000 0.804 11 A CB -0.053 18.918 19.000 -0.049 0.000 0.834 11 A HN -0.172 7.895 8.150 -0.090 0.030 0.482 12 L N 1.779 122.950 121.223 -0.086 0.000 2.426 12 L HA 0.085 nan 4.340 nan 0.000 0.271 12 L C -1.593 175.238 176.870 -0.065 0.000 1.169 12 L CA -1.798 52.999 54.840 -0.071 0.000 0.836 12 L CB 0.132 42.133 42.059 -0.096 0.000 1.112 12 L HN -0.340 7.621 8.230 -0.115 0.199 0.465 13 P HA 0.122 nan 4.420 nan 0.000 0.269 13 P C -1.767 175.500 177.300 -0.054 0.000 1.215 13 P CA -0.213 62.859 63.100 -0.047 0.000 0.780 13 P CB 0.927 32.604 31.700 -0.038 0.000 0.898 14 R N -1.242 119.220 120.500 -0.063 0.000 2.803 14 R HA 0.661 nan 4.340 nan 0.000 0.276 14 R C -1.225 175.023 176.300 -0.086 0.000 0.978 14 R CA -1.299 54.754 56.100 -0.077 0.000 0.939 14 R CB 2.522 32.773 30.300 -0.082 0.000 1.179 14 R HN 0.073 8.307 8.270 -0.060 0.000 0.472 15 Q N 2.734 122.464 119.800 -0.117 0.000 2.263 15 Q HA 0.199 nan 4.340 nan 0.000 0.262 15 Q C -1.988 173.883 176.000 -0.216 0.000 0.984 15 Q CA -0.458 55.262 55.803 -0.138 0.000 0.813 15 Q CB 3.801 32.468 28.738 -0.119 0.000 1.299 15 Q HN 0.383 8.574 8.270 -0.131 0.000 0.428 16 K N 5.970 126.253 120.400 -0.194 0.000 2.312 16 K HA 0.327 nan 4.320 nan 0.000 0.287 16 K C -0.751 175.678 176.600 -0.286 0.000 1.062 16 K CA 0.134 56.278 56.287 -0.239 0.000 0.934 16 K CB 0.646 33.056 32.500 -0.149 0.000 1.027 16 K HN 0.302 8.465 8.250 -0.144 0.000 0.478 17 V N 5.457 125.093 119.914 -0.463 0.000 2.547 17 V HA 0.135 nan 4.120 nan 0.000 0.299 17 V C -0.650 175.282 176.094 -0.269 0.000 1.040 17 V CA -1.513 60.507 62.300 -0.466 0.000 0.913 17 V CB 1.610 32.924 31.823 -0.848 0.000 0.992 17 V HN 0.339 8.164 8.190 -0.609 0.000 0.449 18 E N 5.921 126.025 120.200 -0.160 0.000 2.130 18 E HA 0.052 nan 4.350 nan 0.000 0.284 18 E C -1.243 175.390 176.600 0.055 0.000 1.018 18 E CA -1.201 55.182 56.400 -0.028 0.000 0.817 18 E CB -0.351 29.348 29.700 -0.002 0.000 1.078 18 E HN 0.182 8.437 8.360 -0.176 0.000 0.396 19 L N 2.406 123.708 121.223 0.131 0.000 2.418 19 L HA 0.168 nan 4.340 nan 0.000 0.265 19 L C -0.164 176.832 176.870 0.210 0.000 1.143 19 L CA -0.194 54.788 54.840 0.236 0.000 0.809 19 L CB 0.730 42.937 42.059 0.246 0.000 1.124 19 L HN 0.250 8.548 8.230 0.114 0.000 0.456 20 V N -2.128 117.939 119.914 0.254 0.000 2.914 20 V HA 0.340 nan 4.120 nan 0.000 0.314 20 V C -1.039 175.202 176.094 0.245 0.000 1.084 20 V CA -3.063 59.369 62.300 0.221 0.000 0.963 20 V CB 2.956 34.911 31.823 0.221 0.000 1.025 20 V HN 0.104 8.481 8.190 0.312 0.000 0.432 21 D N 1.973 122.514 120.400 0.235 0.000 2.382 21 D HA 0.298 nan 4.640 nan 0.000 0.245 21 D C -1.282 175.188 176.300 0.284 0.000 1.120 21 D CA -1.756 52.385 54.000 0.235 0.000 0.890 21 D CB -0.067 40.851 40.800 0.197 0.000 1.201 21 D HN 0.115 8.608 8.370 0.206 0.000 0.433 22 P HA 0.104 nan 4.420 nan 0.000 0.270 22 P C -1.281 176.009 177.300 -0.015 0.000 1.223 22 P CA -1.209 61.965 63.100 0.123 0.000 0.785 22 P CB -0.269 31.459 31.700 0.046 0.000 0.923 23 P HA 0.059 nan 4.420 nan 0.000 0.245 23 P C -0.635 176.616 177.300 -0.082 0.000 1.212 23 P CA 0.440 63.421 63.100 -0.198 0.000 0.774 23 P CB 0.107 31.607 31.700 -0.333 0.000 0.999 24 F N 0.406 120.462 119.950 0.176 0.000 2.410 24 F HA -0.044 nan 4.527 nan 0.000 0.334 24 F C -0.908 174.962 175.800 0.116 0.000 1.134 24 F CA 1.286 59.362 58.000 0.126 0.000 1.227 24 F CB 0.711 39.777 39.000 0.109 0.000 1.194 24 F HN -0.783 7.420 8.300 -0.015 0.088 0.571 25 V N 0.587 120.661 119.914 0.267 0.000 2.680 25 V HA 0.273 nan 4.120 nan 0.000 0.309 25 V C -0.623 175.584 176.094 0.188 0.000 1.052 25 V CA -2.185 60.199 62.300 0.139 0.000 0.908 25 V CB 1.582 33.428 31.823 0.038 0.000 1.001 25 V HN 0.193 8.551 8.190 0.281 0.000 0.431 26 H N 2.003 121.212 119.070 0.232 0.000 2.836 26 H HA 0.065 nan 4.556 nan 0.000 0.368 26 H C 0.038 175.553 175.328 0.312 0.000 1.164 26 H CA -1.146 55.041 56.048 0.231 0.000 1.425 26 H CB 0.252 30.148 29.762 0.223 0.000 1.414 26 H HN 0.317 8.623 8.280 0.043 0.000 0.614 27 A N 2.441 125.533 122.820 0.453 0.000 2.565 27 A HA -0.206 nan 4.320 nan 0.000 0.237 27 A C -1.583 176.286 177.584 0.475 0.000 1.053 27 A CA 1.623 53.846 52.037 0.311 0.000 0.755 27 A CB 0.228 19.325 19.000 0.162 0.000 0.980 27 A HN -0.044 8.428 8.150 0.360 -0.106 0.506 28 H N -1.176 118.011 119.070 0.195 0.000 2.917 28 H HA 0.265 nan 4.556 nan 0.000 0.299 28 H C -2.314 173.096 175.328 0.136 0.000 1.418 28 H CA -1.632 54.537 56.048 0.203 0.000 1.138 28 H CB 0.979 30.868 29.762 0.212 0.000 1.830 28 H HN -0.305 7.899 8.280 -0.127 0.000 0.514 29 S N -0.329 115.502 115.700 0.219 0.000 2.473 29 S HA 0.182 nan 4.470 nan 0.000 0.307 29 S C 0.448 175.212 174.600 0.273 0.000 1.094 29 S CA -2.281 55.975 58.200 0.094 0.000 1.070 29 S CB 1.024 64.249 63.200 0.041 0.000 1.019 29 S HN 0.105 8.662 8.310 0.411 0.000 0.480 30 Q N 4.510 124.367 119.800 0.095 0.000 2.084 30 Q HA -0.236 nan 4.340 nan 0.000 0.202 30 Q C -0.084 176.068 176.000 0.254 0.000 0.978 30 Q CA 2.353 58.226 55.803 0.115 0.000 0.844 30 Q CB 0.386 29.014 28.738 -0.185 0.000 0.898 30 Q HN 0.519 8.751 8.270 -0.063 0.000 0.426 31 V N -1.108 118.869 119.914 0.105 0.000 2.439 31 V HA 0.177 nan 4.120 nan 0.000 0.282 31 V C -1.425 174.600 176.094 -0.114 0.000 1.039 31 V CA -1.989 60.339 62.300 0.047 0.000 0.913 31 V CB 0.445 32.259 31.823 -0.016 0.000 0.983 31 V HN -0.494 7.710 8.190 0.024 0.000 0.460 32 A N 6.295 128.903 122.820 -0.352 0.000 2.546 32 A HA -0.053 nan 4.320 nan 0.000 0.243 32 A C -0.487 176.933 177.584 -0.272 0.000 1.063 32 A CA 0.749 52.397 52.037 -0.649 0.000 0.757 32 A CB 0.424 19.114 19.000 -0.517 0.000 0.991 32 A HN 0.442 8.383 8.150 -0.156 0.115 0.503 33 E N 4.705 124.771 120.200 -0.224 0.000 1.986 33 E HA 0.034 nan 4.350 nan 0.000 0.264 33 E C 0.031 176.574 176.600 -0.095 0.000 1.023 33 E CA -0.465 55.865 56.400 -0.116 0.000 0.834 33 E CB -0.484 29.169 29.700 -0.079 0.000 1.111 33 E HN 0.366 8.561 8.360 -0.275 0.000 0.417 34 G N 4.022 112.773 108.800 -0.080 0.000 2.566 34 G HA2 -0.217 nan 3.960 nan 0.000 0.599 34 G HA3 -0.217 nan 3.960 nan 0.000 0.599 34 G C -1.299 173.569 174.900 -0.053 0.000 1.292 34 G CA -0.901 44.164 45.100 -0.057 0.000 0.922 34 G HN -0.630 7.610 8.290 -0.082 0.000 0.514 35 G N -2.058 106.723 108.800 -0.031 0.000 2.563 35 G HA2 0.162 nan 3.960 nan 0.000 0.283 35 G HA3 0.162 nan 3.960 nan 0.000 0.283 35 G C -1.943 172.955 174.900 -0.003 0.000 1.309 35 G CA -1.551 43.540 45.100 -0.016 0.000 1.022 35 G HN -0.041 8.232 8.290 -0.028 0.000 0.501 36 P HA -0.137 nan 4.420 nan 0.000 0.264 36 P C -1.878 175.463 177.300 0.068 0.000 1.179 36 P CA 0.682 63.819 63.100 0.060 0.000 0.763 36 P CB 0.259 32.023 31.700 0.106 0.000 0.806 37 K N -1.872 118.577 120.400 0.082 0.000 2.512 37 K HA 0.491 nan 4.320 nan 0.000 0.263 37 K C -1.229 175.420 176.600 0.083 0.000 0.966 37 K CA -1.775 54.543 56.287 0.051 0.000 0.851 37 K CB 2.716 35.218 32.500 0.003 0.000 1.395 37 K HN -0.182 8.365 8.250 0.087 -0.244 0.440 38 V N 1.979 121.904 119.914 0.017 0.000 2.322 38 V HA 0.349 nan 4.120 nan 0.000 0.258 38 V C -0.752 175.305 176.094 -0.061 0.000 1.074 38 V CA -0.272 62.028 62.300 0.000 0.000 0.909 38 V CB -1.471 30.305 31.823 -0.078 0.000 1.090 38 V HN 0.472 8.648 8.190 -0.023 0.000 0.486 39 V N 9.067 128.941 119.914 -0.066 0.000 2.427 39 V HA 0.078 nan 4.120 nan 0.000 0.268 39 V C -0.442 175.483 176.094 -0.281 0.000 1.046 39 V CA -0.749 61.440 62.300 -0.184 0.000 0.970 39 V CB -0.905 30.856 31.823 -0.102 0.000 1.001 39 V HN 0.758 8.937 8.190 -0.019 0.000 0.476 40 E N 7.422 127.385 120.200 -0.395 0.000 2.266 40 E HA 0.736 nan 4.350 nan 0.000 0.277 40 E C -1.265 174.982 176.600 -0.589 0.000 1.018 40 E CA -1.140 55.067 56.400 -0.322 0.000 0.840 40 E CB 2.005 31.588 29.700 -0.194 0.000 1.082 40 E HN 0.469 8.599 8.360 -0.383 0.000 0.395 41 F N 1.770 121.684 119.950 -0.061 0.000 2.613 41 F HA 0.472 nan 4.527 nan 0.000 0.314 41 F C -1.448 174.343 175.800 -0.015 0.000 1.075 41 F CA -0.850 57.123 58.000 -0.045 0.000 0.945 41 F CB 4.602 43.579 39.000 -0.039 0.000 1.310 41 F HN 0.727 9.081 8.300 0.089 0.000 0.467 42 T N 2.872 117.547 114.554 0.202 0.000 2.971 42 T HA 0.651 nan 4.350 nan 0.000 0.304 42 T C -1.143 173.639 174.700 0.136 0.000 1.038 42 T CA -0.175 62.004 62.100 0.132 0.000 1.007 42 T CB 1.725 70.641 68.868 0.079 0.000 1.055 42 T HN 0.292 8.673 8.240 0.235 0.000 0.451 43 M N 6.249 125.926 119.600 0.129 0.000 2.326 43 M HA 0.360 nan 4.480 nan 0.000 0.292 43 M C -2.209 174.179 176.300 0.147 0.000 1.081 43 M CA -0.387 55.001 55.300 0.146 0.000 0.919 43 M CB 5.056 37.753 32.600 0.162 0.000 1.634 43 M HN 0.488 8.852 8.290 0.124 0.000 0.451 44 V N 2.576 122.565 119.914 0.126 0.000 2.435 44 V HA 0.642 nan 4.120 nan 0.000 0.290 44 V C -0.542 175.597 176.094 0.074 0.000 1.030 44 V CA -1.101 61.255 62.300 0.093 0.000 0.881 44 V CB 0.952 32.815 31.823 0.068 0.000 0.983 44 V HN 0.607 8.870 8.190 0.123 0.000 0.445 45 I N 8.526 129.113 120.570 0.027 0.000 2.416 45 I HA 0.041 nan 4.170 nan 0.000 0.288 45 I C -0.682 175.383 176.117 -0.086 0.000 1.051 45 I CA 0.547 61.785 61.300 -0.103 0.000 1.375 45 I CB 0.332 38.194 38.000 -0.229 0.000 1.407 45 I HN 0.760 8.997 8.210 0.046 0.000 0.516 46 E N 7.654 127.788 120.200 -0.111 0.000 2.216 46 E HA 0.307 nan 4.350 nan 0.000 0.260 46 E C -1.553 174.988 176.600 -0.098 0.000 0.880 46 E CA -1.894 54.466 56.400 -0.067 0.000 0.765 46 E CB 2.135 31.819 29.700 -0.026 0.000 1.174 46 E HN 0.678 8.949 8.360 -0.148 0.000 0.417 47 E N 6.876 127.037 120.200 -0.065 0.000 2.194 47 E HA 0.318 nan 4.350 nan 0.000 0.284 47 E C -0.840 175.742 176.600 -0.029 0.000 1.035 47 E CA -0.006 56.361 56.400 -0.055 0.000 0.836 47 E CB 0.579 30.281 29.700 0.003 0.000 1.070 47 E HN -0.201 8.355 8.360 -0.031 -0.215 0.401 48 K N 2.467 122.835 120.400 -0.053 0.000 2.556 48 K HA 0.290 nan 4.320 nan 0.000 0.274 48 K C -2.335 174.182 176.600 -0.138 0.000 0.966 48 K CA -1.685 54.562 56.287 -0.067 0.000 0.865 48 K CB 2.903 35.368 32.500 -0.058 0.000 1.444 48 K HN 0.704 8.910 8.250 -0.073 0.000 0.433 49 K N 0.788 121.074 120.400 -0.190 0.000 2.276 49 K HA 0.364 nan 4.320 nan 0.000 0.283 49 K C -0.470 176.004 176.600 -0.210 0.000 1.044 49 K CA 0.133 56.237 56.287 -0.305 0.000 0.944 49 K CB 0.603 32.919 32.500 -0.307 0.000 1.012 49 K HN 0.169 8.336 8.250 -0.138 0.000 0.472 50 I N -0.718 119.709 120.570 -0.239 0.000 2.608 50 I HA 0.374 nan 4.170 nan 0.000 0.295 50 I C -1.791 174.184 176.117 -0.237 0.000 1.049 50 I CA -1.408 59.773 61.300 -0.200 0.000 1.063 50 I CB 3.474 41.362 38.000 -0.186 0.000 1.248 50 I HN 0.565 8.597 8.210 -0.297 0.000 0.424 51 V N 4.665 124.468 119.914 -0.184 0.000 2.364 51 V HA 0.302 nan 4.120 nan 0.000 0.272 51 V C 0.421 176.393 176.094 -0.204 0.000 1.036 51 V CA 0.113 62.301 62.300 -0.186 0.000 0.880 51 V CB -0.334 31.416 31.823 -0.122 0.000 0.991 51 V HN 0.435 8.539 8.190 -0.143 0.000 0.460 52 I N 0.798 121.191 120.570 -0.296 0.000 3.883 52 I HA 0.383 nan 4.170 nan 0.000 0.326 52 I C -0.985 175.007 176.117 -0.209 0.000 1.283 52 I CA 0.009 61.129 61.300 -0.300 0.000 1.161 52 I CB 0.630 38.316 38.000 -0.523 0.000 1.012 52 I HN 0.731 8.730 8.210 -0.351 0.000 0.421 53 D N -1.367 118.938 120.400 -0.158 0.000 2.622 53 D HA 0.062 nan 4.640 nan 0.000 0.255 53 D C -1.355 174.925 176.300 -0.033 0.000 1.246 53 D CA -0.815 53.149 54.000 -0.060 0.000 0.795 53 D CB 1.735 42.542 40.800 0.012 0.000 1.369 53 D HN -0.729 7.539 8.370 -0.171 0.000 0.425 54 D N -2.687 117.711 120.400 -0.003 0.000 2.392 54 D HA -0.179 nan 4.640 nan 0.000 0.228 54 D C -0.238 176.071 176.300 0.015 0.000 1.003 54 D CA 1.051 55.052 54.000 0.002 0.000 0.917 54 D CB -1.116 39.688 40.800 0.008 0.000 0.890 54 D HN 0.346 8.719 8.370 0.006 0.000 0.532 55 A N -2.227 120.612 122.820 0.032 0.000 2.308 55 A HA 0.111 nan 4.320 nan 0.000 0.217 55 A C 0.771 178.380 177.584 0.041 0.000 1.216 55 A CA -0.294 51.776 52.037 0.056 0.000 0.864 55 A CB 0.127 19.199 19.000 0.119 0.000 0.902 55 A HN -0.599 7.678 8.150 0.032 -0.108 0.499 56 G N -0.672 108.129 108.800 0.001 0.000 2.143 56 G HA2 -0.331 nan 3.960 nan 0.000 0.249 56 G HA3 -0.331 nan 3.960 nan 0.000 0.249 56 G C -0.015 174.860 174.900 -0.043 0.000 0.981 56 G CA 0.427 45.514 45.100 -0.022 0.000 0.665 56 G HN -0.319 7.915 8.290 -0.012 0.049 0.528 57 T N 2.504 117.019 114.554 -0.065 0.000 2.867 57 T HA -0.152 nan 4.350 nan 0.000 0.297 57 T C -0.747 173.813 174.700 -0.233 0.000 0.989 57 T CA 2.206 64.218 62.100 -0.147 0.000 1.159 57 T CB -0.025 68.641 68.868 -0.337 0.000 0.928 57 T HN -0.428 8.037 8.240 -0.044 -0.251 0.538 58 E N 5.757 125.851 120.200 -0.177 0.000 2.212 58 E HA 0.793 nan 4.350 nan 0.000 0.270 58 E C -1.427 175.030 176.600 -0.240 0.000 0.956 58 E CA -0.615 55.659 56.400 -0.210 0.000 0.825 58 E CB 2.848 32.463 29.700 -0.142 0.000 1.167 58 E HN 0.204 8.506 8.360 -0.097 0.000 0.400 59 V N 0.775 120.492 119.914 -0.328 0.000 2.686 59 V HA 0.327 nan 4.120 nan 0.000 0.306 59 V C -1.514 174.423 176.094 -0.262 0.000 1.065 59 V CA -1.233 60.871 62.300 -0.326 0.000 0.894 59 V CB 3.938 35.316 31.823 -0.742 0.000 1.004 59 V HN 0.570 8.551 8.190 -0.349 0.000 0.424 60 H N 6.138 125.138 119.070 -0.116 0.000 3.014 60 H HA 0.273 nan 4.556 nan 0.000 0.266 60 H C -0.797 174.442 175.328 -0.148 0.000 1.455 60 H CA -0.055 55.938 56.048 -0.092 0.000 1.402 60 H CB -1.056 28.688 29.762 -0.031 0.000 1.626 60 H HN 0.262 8.640 8.280 0.164 0.000 0.520 61 A N 3.821 126.577 122.820 -0.107 0.000 2.425 61 A HA 0.136 nan 4.320 nan 0.000 0.249 61 A C -1.651 175.850 177.584 -0.138 0.000 1.084 61 A CA -0.329 51.649 52.037 -0.100 0.000 0.781 61 A CB 1.562 20.517 19.000 -0.075 0.000 1.019 61 A HN 0.497 8.536 8.150 -0.158 0.016 0.490 62 M N 2.886 122.366 119.600 -0.200 0.000 2.065 62 M HA 0.273 nan 4.480 nan 0.000 0.332 62 M C -1.625 174.490 176.300 -0.309 0.000 0.988 62 M CA -0.771 54.343 55.300 -0.310 0.000 0.944 62 M CB 0.534 32.874 32.600 -0.434 0.000 1.357 62 M HN -0.031 8.156 8.290 -0.172 0.000 0.388 63 A N 3.170 125.850 122.820 -0.233 0.000 2.304 63 A HA 0.567 nan 4.320 nan 0.000 0.323 63 A C -1.619 175.887 177.584 -0.130 0.000 1.195 63 A CA -1.661 50.292 52.037 -0.141 0.000 0.826 63 A CB 2.452 21.436 19.000 -0.027 0.000 1.184 63 A HN 0.735 8.766 8.150 -0.199 0.000 0.496 64 F N 2.702 122.656 119.950 0.008 0.000 2.504 64 F HA -0.131 nan 4.527 nan 0.000 0.369 64 F C 0.549 176.387 175.800 0.064 0.000 1.082 64 F CA 0.983 59.009 58.000 0.043 0.000 1.216 64 F CB 0.105 39.191 39.000 0.143 0.000 1.108 64 F HN 0.456 8.833 8.300 0.128 0.000 0.554 65 N N 4.181 123.025 118.700 0.240 0.000 2.753 65 N HA -0.398 nan 4.740 nan 0.000 0.251 65 N C 0.060 175.643 175.510 0.121 0.000 1.097 65 N CA 0.988 54.141 53.050 0.171 0.000 0.786 65 N CB -0.366 38.238 38.487 0.194 0.000 1.137 65 N HN 0.701 9.116 8.380 0.220 0.097 0.566 66 G N -6.050 102.802 108.800 0.086 0.000 2.179 66 G HA2 -0.442 nan 3.960 nan 0.000 0.260 66 G HA3 -0.442 nan 3.960 nan 0.000 0.260 66 G C -1.403 173.531 174.900 0.057 0.000 0.977 66 G CA 0.647 45.778 45.100 0.051 0.000 0.641 66 G HN -0.238 7.953 8.290 0.076 0.145 0.533 67 T N -4.503 110.106 114.554 0.092 0.000 2.916 67 T HA 0.378 nan 4.350 nan 0.000 0.292 67 T C -2.201 172.554 174.700 0.093 0.000 1.055 67 T CA -2.520 59.632 62.100 0.087 0.000 1.009 67 T CB 3.008 71.940 68.868 0.106 0.000 1.118 67 T HN -0.580 7.691 8.240 0.127 0.046 0.497 68 V N 1.352 121.307 119.914 0.069 0.000 2.376 68 V HA 0.461 nan 4.120 nan 0.000 0.287 68 V C -1.679 174.427 176.094 0.021 0.000 1.015 68 V CA -3.994 58.346 62.300 0.066 0.000 0.834 68 V CB 0.931 32.818 31.823 0.106 0.000 1.001 68 V HN 0.351 8.575 8.190 0.056 0.000 0.428 69 P HA 0.315 nan 4.420 nan 0.000 0.279 69 P C -1.248 176.136 177.300 0.140 0.000 1.282 69 P CA -1.215 61.905 63.100 0.034 0.000 0.788 69 P CB 1.513 33.194 31.700 -0.030 0.000 1.139 70 G N -1.479 107.432 108.800 0.186 0.000 2.636 70 G HA2 0.061 nan 3.960 nan 0.000 0.246 70 G HA3 0.061 nan 3.960 nan 0.000 0.246 70 G C -1.612 173.471 174.900 0.304 0.000 1.216 70 G CA -1.574 43.706 45.100 0.301 0.000 0.854 70 G HN 0.188 8.431 8.290 0.116 0.117 0.572 71 P HA -0.082 nan 4.420 nan 0.000 0.269 71 P C -1.600 175.795 177.300 0.158 0.000 1.215 71 P CA -0.383 62.868 63.100 0.252 0.000 0.780 71 P CB 0.720 32.554 31.700 0.224 0.000 0.898 72 L N 1.957 123.195 121.223 0.026 0.000 2.313 72 L HA 0.137 nan 4.340 nan 0.000 0.282 72 L C -1.298 175.504 176.870 -0.113 0.000 1.092 72 L CA -0.336 54.368 54.840 -0.226 0.000 0.831 72 L CB 0.918 42.722 42.059 -0.424 0.000 1.159 72 L HN 0.241 8.548 8.230 0.129 0.000 0.442 73 M N 6.481 125.983 119.600 -0.163 0.000 2.209 73 M HA 0.246 nan 4.480 nan 0.000 0.355 73 M C -1.683 174.535 176.300 -0.137 0.000 1.171 73 M CA -0.454 54.680 55.300 -0.277 0.000 1.069 73 M CB 1.364 33.451 32.600 -0.854 0.000 1.622 73 M HN -0.393 7.824 8.290 -0.122 0.000 0.459 74 V N 4.831 124.817 119.914 0.120 0.000 2.448 74 V HA 0.739 nan 4.120 nan 0.000 0.295 74 V C -0.926 175.309 176.094 0.235 0.000 1.025 74 V CA -0.864 61.427 62.300 -0.016 0.000 0.859 74 V CB 0.366 31.944 31.823 -0.408 0.000 0.988 74 V HN -0.002 8.649 8.190 0.769 0.000 0.431 75 V N 1.259 121.221 119.914 0.081 0.000 3.165 75 V HA 0.754 nan 4.120 nan 0.000 0.309 75 V C -1.994 174.085 176.094 -0.025 0.000 1.267 75 V CA -2.968 59.413 62.300 0.135 0.000 1.067 75 V CB 3.551 35.429 31.823 0.092 0.000 1.082 75 V HN 0.845 9.019 8.190 -0.027 0.000 0.451 76 H N -1.274 117.826 119.070 0.049 0.000 2.710 76 H HA 0.666 nan 4.556 nan 0.000 0.361 76 H C -1.137 174.197 175.328 0.010 0.000 1.175 76 H CA -1.797 54.278 56.048 0.045 0.000 1.206 76 H CB 3.226 33.014 29.762 0.043 0.000 1.750 76 H HN -0.268 8.383 8.280 0.237 -0.229 0.553 77 Q N 0.095 119.975 119.800 0.134 0.000 2.315 77 Q HA -0.482 nan 4.340 nan 0.000 0.289 77 Q C 0.266 176.272 176.000 0.010 0.000 1.044 77 Q CA 2.385 58.224 55.803 0.059 0.000 0.920 77 Q CB 0.440 29.224 28.738 0.076 0.000 1.214 77 Q HN 0.285 8.657 8.270 0.171 0.000 0.392 78 D N 3.333 123.687 120.400 -0.075 0.000 3.077 78 D HA -0.437 nan 4.640 nan 0.000 0.212 78 D C -0.538 175.620 176.300 -0.235 0.000 1.125 78 D CA 2.229 56.135 54.000 -0.156 0.000 0.970 78 D CB -0.880 39.880 40.800 -0.067 0.000 1.110 78 D HN 0.773 8.986 8.370 -0.083 0.108 0.419 79 D N -1.200 119.086 120.400 -0.190 0.000 2.387 79 D HA 0.443 nan 4.640 nan 0.000 0.251 79 D C -1.188 174.889 176.300 -0.372 0.000 1.141 79 D CA -0.413 53.509 54.000 -0.130 0.000 0.987 79 D CB 1.661 42.453 40.800 -0.015 0.000 1.116 79 D HN -0.647 7.580 8.370 -0.133 0.064 0.491 80 Y N -2.494 117.708 120.300 -0.164 0.000 2.328 80 Y HA 0.424 nan 4.550 nan 0.000 0.337 80 Y C -0.916 174.784 175.900 -0.333 0.000 0.966 80 Y CA -1.271 56.671 58.100 -0.265 0.000 1.136 80 Y CB 1.706 40.060 38.460 -0.176 0.000 1.170 80 Y HN 0.463 8.850 8.280 0.178 0.000 0.470 81 L N 4.135 125.035 121.223 -0.539 0.000 2.260 81 L HA 0.337 nan 4.340 nan 0.000 0.289 81 L C -1.967 174.688 176.870 -0.358 0.000 1.057 81 L CA -0.880 53.672 54.840 -0.480 0.000 0.811 81 L CB 1.472 42.978 42.059 -0.921 0.000 1.184 81 L HN 0.507 8.183 8.230 -0.924 0.000 0.429 82 E N 7.914 128.058 120.200 -0.094 0.000 2.114 82 E HA 0.558 nan 4.350 nan 0.000 0.266 82 E C -2.595 174.041 176.600 0.061 0.000 0.896 82 E CA -1.561 54.820 56.400 -0.032 0.000 0.750 82 E CB 2.754 32.434 29.700 -0.033 0.000 1.121 82 E HN 0.624 8.968 8.360 -0.028 0.000 0.413 83 L N 7.607 128.884 121.223 0.090 0.000 2.307 83 L HA 0.661 nan 4.340 nan 0.000 0.284 83 L C -2.109 174.836 176.870 0.125 0.000 1.023 83 L CA -1.318 53.615 54.840 0.155 0.000 0.810 83 L CB 2.820 45.009 42.059 0.218 0.000 1.231 83 L HN 0.798 9.070 8.230 0.070 0.000 0.423 84 T N 8.750 123.372 114.554 0.112 0.000 2.832 84 T HA 0.358 nan 4.350 nan 0.000 0.313 84 T C -1.734 173.029 174.700 0.106 0.000 1.035 84 T CA -0.029 62.126 62.100 0.091 0.000 0.950 84 T CB -0.321 68.587 68.868 0.066 0.000 0.984 84 T HN 0.626 8.940 8.240 0.124 0.000 0.486 85 L N 8.149 129.441 121.223 0.116 0.000 2.292 85 L HA 0.771 nan 4.340 nan 0.000 0.284 85 L C -2.229 174.712 176.870 0.118 0.000 1.065 85 L CA -1.059 53.862 54.840 0.136 0.000 0.806 85 L CB 2.206 44.363 42.059 0.163 0.000 1.175 85 L HN 0.082 8.380 8.230 0.113 0.000 0.431 86 I N 5.263 125.902 120.570 0.116 0.000 2.465 86 I HA 0.330 nan 4.170 nan 0.000 0.291 86 I C -2.472 173.700 176.117 0.092 0.000 1.014 86 I CA -1.119 60.236 61.300 0.092 0.000 1.093 86 I CB 2.792 40.838 38.000 0.076 0.000 1.267 86 I HN 0.739 9.028 8.210 0.130 0.000 0.431 87 N N 7.844 126.599 118.700 0.093 0.000 2.626 87 N HA 0.531 nan 4.740 nan 0.000 0.242 87 N C -2.826 172.732 175.510 0.080 0.000 1.005 87 N CA -3.322 49.791 53.050 0.106 0.000 0.905 87 N CB 2.044 40.619 38.487 0.147 0.000 1.128 87 N HN 0.441 8.873 8.380 0.086 0.000 0.512 88 P HA 0.055 nan 4.420 nan 0.000 0.269 88 P C 0.531 177.860 177.300 0.049 0.000 1.217 88 P CA -0.192 62.938 63.100 0.050 0.000 0.783 88 P CB 0.633 32.358 31.700 0.042 0.000 0.898 89 E N -0.292 119.931 120.200 0.039 0.000 2.338 89 E HA -0.214 nan 4.350 nan 0.000 0.197 89 E C -0.113 176.507 176.600 0.034 0.000 1.007 89 E CA 2.558 58.978 56.400 0.034 0.000 0.849 89 E CB -1.095 28.622 29.700 0.028 0.000 0.774 89 E HN 0.376 8.758 8.360 0.036 0.000 0.506 90 T N -7.378 107.197 114.554 0.035 0.000 3.072 90 T HA -0.102 nan 4.350 nan 0.000 0.266 90 T C 0.526 175.251 174.700 0.042 0.000 1.127 90 T CA 0.329 62.450 62.100 0.034 0.000 1.107 90 T CB -0.503 68.383 68.868 0.030 0.000 0.910 90 T HN -0.259 7.952 8.240 0.036 0.051 0.513 91 N N 1.287 120.019 118.700 0.052 0.000 2.463 91 N HA 0.093 nan 4.740 nan 0.000 0.270 91 N C 0.458 176.001 175.510 0.054 0.000 1.205 91 N CA -0.448 52.645 53.050 0.071 0.000 0.974 91 N CB 1.550 40.110 38.487 0.122 0.000 1.197 91 N HN -0.513 7.725 8.380 0.053 0.174 0.504 92 T N -3.897 110.687 114.554 0.051 0.000 2.985 92 T HA 0.192 nan 4.350 nan 0.000 0.254 92 T C 0.009 174.703 174.700 -0.010 0.000 1.021 92 T CA -0.009 62.106 62.100 0.025 0.000 0.957 92 T CB 1.033 69.920 68.868 0.033 0.000 1.047 92 T HN 0.091 8.827 8.240 0.071 -0.454 0.511 93 L N 0.667 121.855 121.223 -0.058 0.000 2.322 93 L HA 0.297 nan 4.340 nan 0.000 0.269 93 L C -1.128 175.487 176.870 -0.426 0.000 1.012 93 L CA -1.583 53.136 54.840 -0.203 0.000 0.815 93 L CB 2.422 44.350 42.059 -0.218 0.000 1.295 93 L HN -0.527 7.940 8.230 -0.003 -0.239 0.438 94 M N 0.489 119.896 119.600 -0.322 0.000 2.211 94 M HA 0.028 nan 4.480 nan 0.000 0.356 94 M C -1.468 174.600 176.300 -0.387 0.000 1.216 94 M CA 0.049 55.203 55.300 -0.243 0.000 1.134 94 M CB 0.323 32.861 32.600 -0.104 0.000 1.564 94 M HN -0.181 7.992 8.290 -0.195 0.000 0.463 95 H N 4.405 123.507 119.070 0.052 0.000 2.946 95 H HA 0.649 nan 4.556 nan 0.000 0.365 95 H C -1.913 173.445 175.328 0.050 0.000 1.197 95 H CA -1.045 55.031 56.048 0.047 0.000 1.131 95 H CB 4.525 34.299 29.762 0.020 0.000 1.849 95 H HN 0.442 8.747 8.280 0.042 0.000 0.555 96 N N -1.014 117.815 118.700 0.215 0.000 3.364 96 N HA 0.560 nan 4.740 nan 0.000 0.294 96 N C -1.987 173.651 175.510 0.212 0.000 1.562 96 N CA -1.042 52.107 53.050 0.165 0.000 0.862 96 N CB 2.930 41.471 38.487 0.090 0.000 1.691 96 N HN -0.106 8.417 8.380 0.239 0.000 0.572 97 I N -0.852 119.781 120.570 0.105 0.000 2.656 97 I HA 0.077 nan 4.170 nan 0.000 0.292 97 I C -2.152 173.862 176.117 -0.172 0.000 1.144 97 I CA -1.088 60.193 61.300 -0.031 0.000 1.038 97 I CB 3.384 41.236 38.000 -0.248 0.000 1.244 97 I HN 0.082 8.336 8.210 0.074 0.000 0.420 98 D N 7.580 127.789 120.400 -0.319 0.000 2.440 98 D HA 0.280 nan 4.640 nan 0.000 0.239 98 D C -1.642 174.437 176.300 -0.369 0.000 1.084 98 D CA -2.058 51.760 54.000 -0.303 0.000 0.843 98 D CB 1.412 41.972 40.800 -0.399 0.000 1.097 98 D HN 0.652 8.693 8.370 -0.363 0.112 0.531 99 F N 5.056 124.869 119.950 -0.229 0.000 2.371 99 F HA 0.295 nan 4.527 nan 0.000 0.363 99 F C 1.105 176.804 175.800 -0.170 0.000 1.122 99 F CA -0.602 57.243 58.000 -0.258 0.000 1.129 99 F CB 1.026 39.693 39.000 -0.554 0.000 1.173 99 F HN 0.692 8.887 8.300 0.008 0.109 0.489 100 H N 7.425 126.517 119.070 0.038 0.000 2.521 100 H HA -0.285 nan 4.556 nan 0.000 0.286 100 H C 0.053 175.324 175.328 -0.095 0.000 1.034 100 H CA 1.852 57.938 56.048 0.063 0.000 1.278 100 H CB -0.143 29.761 29.762 0.237 0.000 1.386 100 H HN 0.557 8.922 8.280 0.143 0.000 0.567 101 A N -3.693 118.967 122.820 -0.267 0.000 2.123 101 A HA -0.034 nan 4.320 nan 0.000 0.214 101 A C -1.087 176.079 177.584 -0.697 0.000 1.152 101 A CA 0.576 52.020 52.037 -0.990 0.000 0.728 101 A CB 0.522 18.988 19.000 -0.890 0.000 0.814 101 A HN 0.053 8.131 8.150 -0.038 0.048 0.464 102 A N -2.085 120.273 122.820 -0.770 0.000 2.264 102 A HA 0.249 nan 4.320 nan 0.000 0.304 102 A C -0.643 176.730 177.584 -0.351 0.000 1.100 102 A CA -0.688 50.836 52.037 -0.856 0.000 0.839 102 A CB 1.066 19.311 19.000 -1.259 0.000 1.121 102 A HN -0.636 6.990 8.150 -0.571 0.181 0.496 103 T N 2.631 117.053 114.554 -0.221 0.000 2.815 103 T HA 0.224 nan 4.350 nan 0.000 0.289 103 T C -0.198 174.464 174.700 -0.063 0.000 1.000 103 T CA 0.084 62.121 62.100 -0.105 0.000 0.958 103 T CB 0.291 69.123 68.868 -0.061 0.000 0.944 103 T HN 0.355 8.473 8.240 -0.204 0.000 0.442 104 G N 3.969 112.740 108.800 -0.048 0.000 2.484 104 G HA2 -0.166 nan 3.960 nan 0.000 0.685 104 G HA3 -0.166 nan 3.960 nan 0.000 0.685 104 G C -1.499 173.391 174.900 -0.016 0.000 1.294 104 G CA -0.742 44.346 45.100 -0.021 0.000 0.879 104 G HN -0.232 8.027 8.290 -0.053 0.000 0.646 105 A N -0.474 122.346 122.820 -0.000 0.000 2.462 105 A HA -0.292 nan 4.320 nan 0.000 0.294 105 A C 0.181 177.768 177.584 0.006 0.000 1.461 105 A CA 0.921 52.963 52.037 0.008 0.000 0.765 105 A CB -1.597 17.414 19.000 0.018 0.000 1.071 105 A HN 0.325 8.477 8.150 0.003 0.000 0.401 106 L N -6.990 114.234 121.223 0.002 0.000 3.660 106 L HA -0.560 nan 4.340 nan 0.000 0.440 106 L C 0.409 177.276 176.870 -0.005 0.000 1.262 106 L CA 0.447 55.291 54.840 0.006 0.000 0.837 106 L CB -2.728 39.342 42.059 0.019 0.000 1.689 106 L HN 0.258 8.489 8.230 0.001 0.000 0.890 107 G N -4.223 104.561 108.800 -0.026 0.000 2.168 107 G HA2 -0.441 nan 3.960 nan 0.000 0.257 107 G HA3 -0.441 nan 3.960 nan 0.000 0.257 107 G C 0.214 175.092 174.900 -0.036 0.000 0.997 107 G CA 0.526 45.594 45.100 -0.054 0.000 0.708 107 G HN 0.264 8.535 8.290 -0.032 0.000 0.520 108 G N -2.525 106.271 108.800 -0.006 0.000 2.238 108 G HA2 -0.377 nan 3.960 nan 0.000 0.217 108 G HA3 -0.377 nan 3.960 nan 0.000 0.217 108 G C 1.107 176.034 174.900 0.046 0.000 0.996 108 G CA 0.074 45.201 45.100 0.045 0.000 0.632 108 G HN -0.082 8.012 8.290 -0.009 0.191 0.503 109 G N 3.175 111.985 108.800 0.018 0.000 2.485 109 G HA2 -0.333 nan 3.960 nan 0.000 0.221 109 G HA3 -0.333 nan 3.960 nan 0.000 0.221 109 G C 1.047 175.966 174.900 0.032 0.000 1.115 109 G CA 1.618 46.731 45.100 0.021 0.000 0.751 109 G HN -0.155 7.969 8.290 -0.001 0.165 0.567 110 G N -0.414 108.404 108.800 0.029 0.000 2.572 110 G HA2 -0.012 nan 3.960 nan 0.000 0.216 110 G HA3 -0.012 nan 3.960 nan 0.000 0.216 110 G C 0.418 175.338 174.900 0.034 0.000 1.133 110 G CA 0.420 45.536 45.100 0.028 0.000 0.791 110 G HN -0.294 7.977 8.290 0.024 0.033 0.538 111 L N -2.141 119.109 121.223 0.043 0.000 2.664 111 L HA 0.248 nan 4.340 nan 0.000 0.233 111 L C 0.122 177.028 176.870 0.061 0.000 1.113 111 L CA -0.163 54.707 54.840 0.050 0.000 0.896 111 L CB 1.310 43.402 42.059 0.055 0.000 1.163 111 L HN -0.489 7.599 8.230 0.046 0.170 0.497 112 T N -5.789 108.805 114.554 0.067 0.000 3.174 112 T HA 0.147 nan 4.350 nan 0.000 0.269 112 T C -0.058 174.689 174.700 0.079 0.000 1.017 112 T CA -1.519 60.631 62.100 0.082 0.000 0.899 112 T CB 0.297 69.227 68.868 0.103 0.000 1.077 112 T HN -0.766 7.511 8.240 0.061 0.000 0.552 113 E N 1.991 122.227 120.200 0.059 0.000 2.081 113 E HA 0.065 nan 4.350 nan 0.000 0.270 113 E C -0.461 176.169 176.600 0.049 0.000 1.180 113 E CA 0.368 56.798 56.400 0.049 0.000 0.926 113 E CB -0.597 29.120 29.700 0.028 0.000 1.035 113 E HN -0.218 8.172 8.360 0.050 0.000 0.418 114 I N 1.472 122.081 120.570 0.066 0.000 2.406 114 I HA 0.376 nan 4.170 nan 0.000 0.290 114 I C -1.444 174.702 176.117 0.049 0.000 0.999 114 I CA -2.107 59.231 61.300 0.062 0.000 1.124 114 I CB 1.774 39.825 38.000 0.083 0.000 1.289 114 I HN 0.452 8.714 8.210 0.086 0.000 0.441 115 N N 7.247 125.965 118.700 0.029 0.000 2.434 115 N HA 0.365 nan 4.740 nan 0.000 0.266 115 N C -2.497 173.032 175.510 0.031 0.000 1.223 115 N CA -1.434 51.623 53.050 0.011 0.000 0.972 115 N CB 0.008 38.498 38.487 0.005 0.000 1.207 115 N HN 0.340 9.100 8.380 0.030 -0.362 0.525 116 P HA -0.395 nan 4.420 nan 0.000 0.262 116 P C -0.267 177.055 177.300 0.037 0.000 1.182 116 P CA 1.754 64.879 63.100 0.042 0.000 0.761 116 P CB -0.238 31.481 31.700 0.032 0.000 0.795 117 G N 4.731 113.557 108.800 0.043 0.000 2.194 117 G HA2 -0.406 nan 3.960 nan 0.000 0.236 117 G HA3 -0.406 nan 3.960 nan 0.000 0.236 117 G C -0.795 174.128 174.900 0.038 0.000 0.987 117 G CA -0.254 44.867 45.100 0.036 0.000 0.635 117 G HN 0.777 8.904 8.290 0.052 0.194 0.520 118 E N 0.992 121.218 120.200 0.045 0.000 2.249 118 E HA 0.330 nan 4.350 nan 0.000 0.263 118 E C -1.781 174.853 176.600 0.058 0.000 0.950 118 E CA -1.272 55.155 56.400 0.046 0.000 0.827 118 E CB 3.037 32.763 29.700 0.043 0.000 1.220 118 E HN -0.013 8.311 8.360 0.050 0.066 0.411 119 K N -2.800 117.633 120.400 0.055 0.000 2.495 119 K HA 0.762 nan 4.320 nan 0.000 0.268 119 K C -1.324 175.313 176.600 0.062 0.000 1.008 119 K CA -1.781 54.544 56.287 0.064 0.000 0.882 119 K CB 3.224 35.758 32.500 0.057 0.000 1.443 119 K HN 0.060 8.339 8.250 0.048 0.000 0.447 120 T N -0.122 114.474 114.554 0.070 0.000 2.840 120 T HA 0.368 nan 4.350 nan 0.000 0.317 120 T C -2.461 172.283 174.700 0.074 0.000 1.401 120 T CA -0.501 61.640 62.100 0.068 0.000 1.028 120 T CB 3.119 72.033 68.868 0.076 0.000 1.317 120 T HN 0.238 8.526 8.240 0.078 0.000 0.495 121 I N 2.987 123.597 120.570 0.067 0.000 2.468 121 I HA 0.639 nan 4.170 nan 0.000 0.285 121 I C -1.421 174.741 176.117 0.075 0.000 1.039 121 I CA -0.724 60.616 61.300 0.067 0.000 1.074 121 I CB 2.284 40.310 38.000 0.043 0.000 1.228 121 I HN 0.231 8.477 8.210 0.059 0.000 0.436 122 L N 8.133 129.417 121.223 0.102 0.000 2.346 122 L HA 0.480 nan 4.340 nan 0.000 0.276 122 L C -2.532 174.400 176.870 0.104 0.000 1.006 122 L CA -1.620 53.292 54.840 0.121 0.000 0.817 122 L CB 4.140 46.307 42.059 0.182 0.000 1.272 122 L HN 0.764 9.062 8.230 0.114 0.000 0.421 123 R N 4.876 125.435 120.500 0.099 0.000 2.575 123 R HA 0.694 nan 4.340 nan 0.000 0.293 123 R C -1.575 174.814 176.300 0.148 0.000 0.983 123 R CA -0.971 55.163 56.100 0.057 0.000 0.887 123 R CB 2.877 33.197 30.300 0.035 0.000 1.184 123 R HN 0.176 8.511 8.270 0.108 0.000 0.445 124 F N 1.497 121.426 119.950 -0.036 0.000 2.613 124 F HA 0.326 nan 4.527 nan 0.000 0.310 124 F C -2.585 173.133 175.800 -0.138 0.000 1.085 124 F CA -2.333 55.622 58.000 -0.074 0.000 0.945 124 F CB 3.602 42.498 39.000 -0.174 0.000 1.298 124 F HN 0.446 8.537 8.300 -0.348 0.000 0.455 125 K N 1.513 121.896 120.400 -0.029 0.000 2.262 125 K HA 0.172 nan 4.320 nan 0.000 0.282 125 K C -0.060 176.446 176.600 -0.157 0.000 1.066 125 K CA -0.837 55.191 56.287 -0.433 0.000 0.901 125 K CB 0.706 32.952 32.500 -0.424 0.000 1.089 125 K HN 0.288 8.626 8.250 0.147 0.000 0.476 126 A N 8.601 131.247 122.820 -0.289 0.000 3.026 126 A HA 0.269 nan 4.320 nan 0.000 0.272 126 A C 0.248 177.764 177.584 -0.112 0.000 1.782 126 A CA -0.344 51.624 52.037 -0.115 0.000 1.451 126 A CB -1.168 17.731 19.000 -0.168 0.000 1.081 126 A HN 0.737 8.594 8.150 -0.488 0.000 0.611 127 T N -2.329 112.172 114.554 -0.088 0.000 2.995 127 T HA -0.182 nan 4.350 nan 0.000 0.269 127 T C 0.295 174.990 174.700 -0.008 0.000 1.091 127 T CA 1.500 63.565 62.100 -0.059 0.000 1.128 127 T CB 0.026 68.866 68.868 -0.047 0.000 0.891 127 T HN 0.063 8.226 8.240 -0.067 0.037 0.492 128 K N 0.797 121.196 120.400 -0.002 0.000 2.274 128 K HA 0.482 nan 4.320 nan 0.000 0.262 128 K C -2.690 174.040 176.600 0.216 0.000 0.961 128 K CA -3.234 53.120 56.287 0.112 0.000 0.833 128 K CB 1.538 34.148 32.500 0.184 0.000 1.102 128 K HN -0.319 7.851 8.250 -0.075 0.035 0.436 129 P HA 0.029 nan 4.420 nan 0.000 0.281 129 P C -1.332 176.002 177.300 0.057 0.000 1.252 129 P CA -0.783 62.455 63.100 0.231 0.000 0.778 129 P CB 0.755 32.601 31.700 0.243 0.000 0.895 130 G N 0.375 109.085 108.800 -0.150 0.000 2.369 130 G HA2 -0.080 nan 3.960 nan 0.000 0.293 130 G HA3 -0.080 nan 3.960 nan 0.000 0.293 130 G C -2.469 172.059 174.900 -0.620 0.000 1.301 130 G CA 0.152 44.554 45.100 -1.162 0.000 0.913 130 G HN 0.078 8.345 8.290 0.144 0.109 0.540 131 V N -4.134 115.308 119.914 -0.788 0.000 2.407 131 V HA 0.975 nan 4.120 nan 0.000 0.278 131 V C -1.371 174.477 176.094 -0.411 0.000 1.037 131 V CA -2.733 59.373 62.300 -0.324 0.000 0.900 131 V CB -0.210 31.490 31.823 -0.204 0.000 0.983 131 V HN 0.253 7.815 8.190 -1.046 0.000 0.459 132 F N 5.121 125.037 119.950 -0.057 0.000 2.563 132 F HA 0.554 nan 4.527 nan 0.000 0.316 132 F C -0.828 174.974 175.800 0.002 0.000 1.076 132 F CA -1.614 56.399 58.000 0.021 0.000 0.921 132 F CB 4.026 43.073 39.000 0.078 0.000 1.209 132 F HN 0.620 9.091 8.300 0.285 0.000 0.462 133 V N 0.757 120.762 119.914 0.151 0.000 2.834 133 V HA 0.389 nan 4.120 nan 0.000 0.301 133 V C -1.350 174.616 176.094 -0.214 0.000 1.066 133 V CA 0.002 62.239 62.300 -0.104 0.000 1.052 133 V CB 0.371 32.098 31.823 -0.159 0.000 1.021 133 V HN 0.896 9.238 8.190 0.254 0.000 0.480 134 Y N 1.305 121.436 120.300 -0.281 0.000 2.504 134 Y HA 0.971 nan 4.550 nan 0.000 0.344 134 Y C -2.905 172.807 175.900 -0.314 0.000 1.023 134 Y CA -2.671 55.137 58.100 -0.487 0.000 1.020 134 Y CB 2.216 40.237 38.460 -0.732 0.000 1.282 134 Y HN 0.321 8.220 8.280 -0.476 0.096 0.454 135 H N -2.647 116.392 119.070 -0.053 0.000 2.967 135 H HA 0.505 nan 4.556 nan 0.000 0.318 135 H C -2.159 173.312 175.328 0.237 0.000 1.375 135 H CA -1.581 54.549 56.048 0.136 0.000 1.132 135 H CB 2.253 32.031 29.762 0.027 0.000 1.848 135 H HN 0.567 8.521 8.280 -0.544 0.000 0.524 136 C N 0.873 120.478 119.300 0.509 0.000 2.605 136 C HA 0.252 nan 4.460 nan 0.000 0.404 136 C C -1.285 173.903 174.990 0.330 0.000 1.284 136 C CA -0.892 58.337 59.018 0.353 0.000 2.199 136 C CB 0.068 27.970 27.740 0.269 0.000 2.647 136 C HN -0.025 8.547 8.230 0.570 0.000 0.604 137 A N 6.865 129.785 122.820 0.166 0.000 3.307 137 A HA 0.475 nan 4.320 nan 0.000 0.289 137 A C -3.083 174.509 177.584 0.014 0.000 1.138 137 A CA -1.581 50.538 52.037 0.136 0.000 0.860 137 A CB 0.554 19.667 19.000 0.189 0.000 1.318 137 A HN 0.734 9.373 8.150 0.118 -0.418 0.551 138 P HA 0.352 nan 4.420 nan 0.000 0.276 138 P C -2.456 174.806 177.300 -0.063 0.000 1.243 138 P CA -1.607 61.407 63.100 -0.144 0.000 0.768 138 P CB -0.278 31.202 31.700 -0.368 0.000 0.856 139 P HA -0.287 nan 4.420 nan 0.000 0.258 139 P C 0.208 177.513 177.300 0.008 0.000 1.172 139 P CA 1.499 64.602 63.100 0.005 0.000 0.762 139 P CB -0.364 31.338 31.700 0.004 0.000 0.764 140 G N 3.753 112.572 108.800 0.032 0.000 2.225 140 G HA2 -0.265 nan 3.960 nan 0.000 0.254 140 G HA3 -0.265 nan 3.960 nan 0.000 0.254 140 G C -0.264 174.690 174.900 0.089 0.000 0.988 140 G CA 0.044 45.172 45.100 0.046 0.000 0.625 140 G HN 0.315 8.629 8.290 0.040 0.000 0.527 141 M N -0.863 118.797 119.600 0.099 0.000 2.625 141 M HA 0.229 nan 4.480 nan 0.000 0.396 141 M C 0.802 177.247 176.300 0.241 0.000 1.174 141 M CA -1.277 54.167 55.300 0.241 0.000 0.898 141 M CB -0.058 32.701 32.600 0.264 0.000 1.450 141 M HN 0.003 8.125 8.290 0.043 0.194 0.522 142 V N 3.686 123.689 119.914 0.148 0.000 2.214 142 V HA -0.278 nan 4.120 nan 0.000 0.247 142 V C -0.267 175.944 176.094 0.195 0.000 1.051 142 V CA 6.312 68.699 62.300 0.145 0.000 1.003 142 V CB -3.221 28.676 31.823 0.124 0.000 0.635 142 V HN 0.142 8.404 8.190 0.119 0.000 0.447 143 P HA -0.220 nan 4.420 nan 0.000 0.216 143 P C 1.037 178.483 177.300 0.244 0.000 1.153 143 P CA 3.097 66.282 63.100 0.142 0.000 0.858 143 P CB -0.361 31.388 31.700 0.082 0.000 0.789 144 W N -0.311 121.078 121.300 0.148 0.000 2.318 144 W HA -0.372 nan 4.660 nan 0.000 0.313 144 W C 1.415 178.071 176.519 0.228 0.000 1.221 144 W CA 3.173 60.634 57.345 0.194 0.000 1.266 144 W CB -0.638 29.018 29.460 0.327 0.000 1.150 144 W HN -0.270 8.190 8.180 0.480 0.009 0.496 145 H N -2.437 116.652 119.070 0.032 0.000 2.353 145 H HA -0.419 nan 4.556 nan 0.000 0.300 145 H C 2.594 177.877 175.328 -0.075 0.000 1.090 145 H CA 4.170 60.130 56.048 -0.147 0.000 1.327 145 H CB 0.390 30.154 29.762 0.004 0.000 1.383 145 H HN -0.595 8.051 8.280 0.610 0.000 0.508 146 V N -0.727 119.269 119.914 0.136 0.000 2.343 146 V HA -0.301 nan 4.120 nan 0.000 0.247 146 V C 2.566 178.671 176.094 0.018 0.000 1.051 146 V CA 4.450 66.779 62.300 0.049 0.000 1.036 146 V CB -0.433 31.360 31.823 -0.051 0.000 0.654 146 V HN -0.329 7.978 8.190 0.194 0.000 0.451 147 V N -7.035 112.917 119.914 0.064 0.000 3.510 147 V HA -0.024 nan 4.120 nan 0.000 0.270 147 V C 0.472 176.672 176.094 0.177 0.000 1.201 147 V CA 2.085 64.456 62.300 0.117 0.000 1.166 147 V CB -1.607 30.373 31.823 0.261 0.000 0.825 147 V HN 0.177 8.424 8.190 0.095 0.000 0.484 148 S N -0.105 115.629 115.700 0.056 0.000 2.634 148 S HA 0.213 nan 4.470 nan 0.000 0.221 148 S C 0.068 174.737 174.600 0.116 0.000 0.952 148 S CA -0.074 58.148 58.200 0.036 0.000 0.930 148 S CB 0.319 63.309 63.200 -0.351 0.000 0.780 148 S HN -0.588 7.510 8.310 -0.023 0.197 0.498 149 G N -0.289 108.573 108.800 0.104 0.000 2.157 149 G HA2 -0.438 nan 3.960 nan 0.000 0.248 149 G HA3 -0.438 nan 3.960 nan 0.000 0.248 149 G C -0.623 174.290 174.900 0.021 0.000 0.979 149 G CA 0.580 45.719 45.100 0.066 0.000 0.650 149 G HN -0.379 7.752 8.290 0.048 0.189 0.529 150 M N 3.284 122.877 119.600 -0.011 0.000 3.422 150 M HA -0.039 nan 4.480 nan 0.000 0.248 150 M C -2.586 173.861 176.300 0.246 0.000 1.433 150 M CA -0.408 54.886 55.300 -0.010 0.000 1.592 150 M CB -1.418 31.072 32.600 -0.184 0.000 1.078 150 M HN -0.571 7.659 8.290 -0.027 0.043 0.578 151 N N -1.608 117.237 118.700 0.241 0.000 2.961 151 N HA 0.712 nan 4.740 nan 0.000 0.245 151 N C -1.838 173.557 175.510 -0.192 0.000 1.404 151 N CA -0.569 52.535 53.050 0.091 0.000 0.880 151 N CB 3.169 41.667 38.487 0.018 0.000 1.461 151 N HN -0.303 8.141 8.380 0.188 0.048 0.510 152 G N -2.914 105.428 108.800 -0.763 0.000 2.694 152 G HA2 0.418 nan 3.960 nan 0.000 0.246 152 G HA3 0.418 nan 3.960 nan 0.000 0.246 152 G C -3.213 171.157 174.900 -0.884 0.000 1.205 152 G CA -0.356 44.255 45.100 -0.816 0.000 0.891 152 G HN 0.805 8.556 8.290 -0.897 0.000 0.515 153 A N -2.191 120.177 122.820 -0.753 0.000 2.601 153 A HA 0.989 nan 4.320 nan 0.000 0.291 153 A C -2.444 175.083 177.584 -0.095 0.000 1.075 153 A CA -0.442 51.398 52.037 -0.328 0.000 0.671 153 A CB 3.151 21.968 19.000 -0.305 0.000 1.277 153 A HN -0.038 7.730 8.150 -0.637 0.000 0.417 154 I N -5.586 115.025 120.570 0.069 0.000 3.042 154 I HA 1.004 nan 4.170 nan 0.000 0.310 154 I C -2.494 173.640 176.117 0.029 0.000 1.117 154 I CA -2.343 58.982 61.300 0.042 0.000 1.003 154 I CB 4.484 42.572 38.000 0.145 0.000 1.228 154 I HN 0.699 8.987 8.210 0.130 0.000 0.443 155 M N 2.456 122.040 119.600 -0.026 0.000 2.142 155 M HA 0.548 nan 4.480 nan 0.000 0.299 155 M C -2.274 174.045 176.300 0.031 0.000 0.960 155 M CA -1.335 53.970 55.300 0.008 0.000 0.920 155 M CB 3.404 35.968 32.600 -0.061 0.000 1.541 155 M HN 0.689 8.831 8.290 -0.076 0.103 0.429 156 V N 7.507 127.496 119.914 0.126 0.000 2.270 156 V HA 0.448 nan 4.120 nan 0.000 0.263 156 V C -0.681 175.493 176.094 0.134 0.000 1.066 156 V CA -1.023 61.332 62.300 0.090 0.000 0.857 156 V CB -1.136 30.765 31.823 0.130 0.000 1.099 156 V HN 1.079 9.281 8.190 0.196 0.105 0.476 157 L N 8.206 129.391 121.223 -0.064 0.000 2.439 157 L HA 0.206 nan 4.340 nan 0.000 0.269 157 L C -1.969 174.895 176.870 -0.010 0.000 1.179 157 L CA -1.816 52.957 54.840 -0.111 0.000 0.828 157 L CB 0.386 42.179 42.059 -0.443 0.000 1.106 157 L HN 0.686 8.784 8.230 -0.220 0.000 0.467 158 P HA 0.074 nan 4.420 nan 0.000 0.272 158 P C 0.321 177.752 177.300 0.219 0.000 1.223 158 P CA -0.236 62.937 63.100 0.122 0.000 0.784 158 P CB 0.370 32.117 31.700 0.080 0.000 0.923 159 R N 1.792 122.408 120.500 0.193 0.000 2.117 159 R HA -0.363 nan 4.340 nan 0.000 0.243 159 R C 1.228 177.606 176.300 0.129 0.000 1.143 159 R CA 3.265 59.466 56.100 0.168 0.000 0.968 159 R CB -0.928 29.413 30.300 0.069 0.000 0.863 159 R HN 0.648 9.001 8.270 0.137 0.000 0.444 160 E N -3.264 117.013 120.200 0.128 0.000 2.394 160 E HA 0.018 nan 4.350 nan 0.000 0.191 160 E C 0.260 176.976 176.600 0.193 0.000 1.044 160 E CA -1.106 55.383 56.400 0.147 0.000 0.939 160 E CB -1.240 28.547 29.700 0.145 0.000 1.089 160 E HN -0.117 8.289 8.360 0.122 0.028 0.456 161 G N -0.569 108.307 108.800 0.126 0.000 2.741 161 G HA2 -0.375 nan 3.960 nan 0.000 0.222 161 G HA3 -0.375 nan 3.960 nan 0.000 0.222 161 G C -1.283 173.560 174.900 -0.095 0.000 1.364 161 G CA -0.377 44.717 45.100 -0.009 0.000 0.866 161 G HN -0.236 7.979 8.290 0.171 0.178 0.555 162 L N 0.521 121.579 121.223 -0.276 0.000 2.418 162 L HA 0.123 nan 4.340 nan 0.000 0.265 162 L C -0.381 176.222 176.870 -0.445 0.000 1.143 162 L CA -0.021 54.606 54.840 -0.354 0.000 0.809 162 L CB 0.670 42.499 42.059 -0.384 0.000 1.124 162 L HN 0.356 8.438 8.230 -0.247 0.000 0.456 163 H N -0.350 118.651 119.070 -0.115 0.000 3.016 163 H HA 0.513 nan 4.556 nan 0.000 0.362 163 H C -1.719 173.581 175.328 -0.046 0.000 1.233 163 H CA -1.511 54.479 56.048 -0.098 0.000 1.124 163 H CB 4.401 34.128 29.762 -0.058 0.000 1.850 163 H HN -0.191 8.117 8.280 0.048 0.000 0.549 164 D N -0.294 120.058 120.400 -0.080 0.000 2.478 164 D HA 0.092 nan 4.640 nan 0.000 0.274 164 D C 1.938 178.248 176.300 0.017 0.000 1.234 164 D CA -1.525 52.374 54.000 -0.168 0.000 1.069 164 D CB 0.876 41.444 40.800 -0.387 0.000 1.113 164 D HN 0.287 8.590 8.370 -0.112 0.000 0.571 165 G N -2.763 106.050 108.800 0.021 0.000 2.448 165 G HA2 -0.299 nan 3.960 nan 0.000 0.219 165 G HA3 -0.299 nan 3.960 nan 0.000 0.219 165 G C 0.598 175.519 174.900 0.035 0.000 1.127 165 G CA 2.353 47.480 45.100 0.045 0.000 0.766 165 G HN 0.547 8.845 8.290 0.013 0.000 0.552 166 K N -0.242 120.173 120.400 0.025 0.000 2.446 166 K HA 0.129 nan 4.320 nan 0.000 0.203 166 K C -0.165 176.445 176.600 0.017 0.000 1.027 166 K CA -1.344 54.954 56.287 0.018 0.000 1.166 166 K CB -0.357 32.153 32.500 0.016 0.000 0.869 166 K HN -0.496 7.924 8.250 0.021 -0.158 0.504 167 G N -2.224 106.594 108.800 0.030 0.000 2.234 167 G HA2 -0.477 nan 3.960 nan 0.000 0.260 167 G HA3 -0.477 nan 3.960 nan 0.000 0.260 167 G C -0.191 174.789 174.900 0.134 0.000 0.987 167 G CA 0.338 45.461 45.100 0.039 0.000 0.625 167 G HN -0.208 7.939 8.290 0.039 0.167 0.532 168 K N 2.305 122.740 120.400 0.057 0.000 2.448 168 K HA -0.092 nan 4.320 nan 0.000 0.278 168 K C -0.668 175.905 176.600 -0.044 0.000 1.009 168 K CA -0.140 56.156 56.287 0.015 0.000 0.995 168 K CB 0.782 33.255 32.500 -0.044 0.000 0.917 168 K HN -0.539 7.811 8.250 0.021 -0.087 0.481 169 A N 3.746 126.498 122.820 -0.114 0.000 2.477 169 A HA 0.170 nan 4.320 nan 0.000 0.246 169 A C -0.612 176.740 177.584 -0.387 0.000 1.078 169 A CA 0.377 52.159 52.037 -0.426 0.000 0.770 169 A CB 0.385 19.173 19.000 -0.353 0.000 1.011 169 A HN 0.301 8.422 8.150 -0.048 0.000 0.494 170 L N 4.348 125.282 121.223 -0.483 0.000 2.324 170 L HA 0.131 nan 4.340 nan 0.000 0.274 170 L C -1.082 175.659 176.870 -0.215 0.000 1.012 170 L CA -0.840 53.684 54.840 -0.527 0.000 0.859 170 L CB 0.500 42.040 42.059 -0.866 0.000 1.224 170 L HN 0.170 7.933 8.230 -0.580 0.119 0.429 171 T N 5.921 120.457 114.554 -0.030 0.000 2.767 171 T HA 0.348 nan 4.350 nan 0.000 0.284 171 T C -0.670 174.198 174.700 0.280 0.000 0.973 171 T CA -0.743 61.369 62.100 0.020 0.000 0.996 171 T CB 0.541 69.360 68.868 -0.082 0.000 0.927 171 T HN 0.205 8.418 8.240 -0.044 0.000 0.456 172 Y N 3.445 123.903 120.300 0.263 0.000 2.376 172 Y HA 0.237 nan 4.550 nan 0.000 0.325 172 Y C -1.138 174.765 175.900 0.004 0.000 1.199 172 Y CA -2.251 55.895 58.100 0.077 0.000 1.206 172 Y CB 1.309 39.755 38.460 -0.025 0.000 1.229 172 Y HN 0.161 8.509 8.280 -0.362 -0.285 0.480 173 D N 1.694 122.177 120.400 0.138 0.000 2.216 173 D HA 0.048 nan 4.640 nan 0.000 0.208 173 D C -0.082 176.296 176.300 0.130 0.000 0.960 173 D CA 2.197 56.244 54.000 0.079 0.000 0.861 173 D CB 1.101 41.931 40.800 0.050 0.000 0.985 173 D HN 0.509 8.820 8.370 0.096 0.117 0.493 174 K N -2.089 118.409 120.400 0.163 0.000 2.443 174 K HA 0.410 nan 4.320 nan 0.000 0.251 174 K C -2.088 174.500 176.600 -0.020 0.000 0.972 174 K CA -1.385 54.938 56.287 0.060 0.000 0.833 174 K CB 4.736 37.233 32.500 -0.006 0.000 1.317 174 K HN -0.312 8.025 8.250 0.145 0.000 0.441 175 I N -0.753 119.691 120.570 -0.210 0.000 2.656 175 I HA 0.603 nan 4.170 nan 0.000 0.292 175 I C -2.063 173.834 176.117 -0.367 0.000 1.144 175 I CA -1.618 59.509 61.300 -0.287 0.000 1.038 175 I CB 2.482 40.317 38.000 -0.276 0.000 1.244 175 I HN -0.008 8.037 8.210 -0.275 0.000 0.420 176 Y N 4.995 125.281 120.300 -0.023 0.000 2.512 176 Y HA 0.332 nan 4.550 nan 0.000 0.348 176 Y C -2.485 173.411 175.900 -0.005 0.000 0.990 176 Y CA -1.836 56.235 58.100 -0.048 0.000 1.033 176 Y CB 4.396 42.796 38.460 -0.101 0.000 1.259 176 Y HN 0.690 8.997 8.280 0.044 0.000 0.461 177 Y N 2.908 123.213 120.300 0.008 0.000 2.345 177 Y HA 0.472 nan 4.550 nan 0.000 0.331 177 Y C -1.699 174.105 175.900 -0.160 0.000 0.959 177 Y CA -2.184 55.874 58.100 -0.070 0.000 1.204 177 Y CB 0.848 39.274 38.460 -0.057 0.000 1.135 177 Y HN 0.382 8.646 8.280 0.185 0.127 0.477 178 V N 10.223 129.805 119.914 -0.553 0.000 2.318 178 V HA 0.209 nan 4.120 nan 0.000 0.271 178 V C -1.312 174.175 176.094 -1.011 0.000 1.030 178 V CA -1.286 60.522 62.300 -0.820 0.000 0.844 178 V CB 0.189 31.511 31.823 -0.835 0.000 1.015 178 V HN 0.858 8.802 8.190 -0.236 0.104 0.460 179 G N 6.963 115.180 108.800 -0.971 0.000 2.319 179 G HA2 0.330 nan 3.960 nan 0.000 0.308 179 G HA3 0.330 nan 3.960 nan 0.000 0.308 179 G C -2.553 172.166 174.900 -0.302 0.000 1.117 179 G CA -1.269 43.459 45.100 -0.619 0.000 0.903 179 G HN 0.231 7.962 8.290 -0.931 0.000 0.436 180 E N 5.709 125.823 120.200 -0.143 0.000 2.197 180 E HA 0.402 nan 4.350 nan 0.000 0.281 180 E C -2.463 174.101 176.600 -0.059 0.000 0.995 180 E CA -1.195 55.265 56.400 0.101 0.000 0.808 180 E CB 2.212 32.133 29.700 0.368 0.000 1.093 180 E HN 0.154 8.429 8.360 -0.142 0.000 0.394 181 Q N 6.108 125.804 119.800 -0.173 0.000 2.353 181 Q HA 0.279 nan 4.340 nan 0.000 0.268 181 Q C -2.260 173.431 176.000 -0.515 0.000 1.045 181 Q CA -2.359 53.197 55.803 -0.413 0.000 0.811 181 Q CB 3.863 32.196 28.738 -0.674 0.000 1.305 181 Q HN 0.909 8.995 8.270 -0.128 0.108 0.447 182 D N 3.729 123.858 120.400 -0.452 0.000 2.427 182 D HA 0.284 nan 4.640 nan 0.000 0.226 182 D C -1.120 174.928 176.300 -0.420 0.000 1.076 182 D CA -1.276 52.498 54.000 -0.377 0.000 0.849 182 D CB -0.182 40.506 40.800 -0.186 0.000 1.052 182 D HN 0.059 8.206 8.370 -0.371 0.000 0.515 183 F N 2.449 122.268 119.950 -0.218 0.000 2.397 183 F HA 0.199 nan 4.527 nan 0.000 0.331 183 F C -1.026 174.590 175.800 -0.307 0.000 1.090 183 F CA -0.936 56.991 58.000 -0.123 0.000 1.065 183 F CB 3.233 42.181 39.000 -0.086 0.000 1.184 183 F HN 0.452 8.623 8.300 -0.216 0.000 0.499 184 Y N 0.173 120.658 120.300 0.309 0.000 2.787 184 Y HA 0.152 nan 4.550 nan 0.000 0.352 184 Y C -1.570 174.460 175.900 0.216 0.000 1.027 184 Y CA -1.706 56.526 58.100 0.220 0.000 1.219 184 Y CB -0.660 37.895 38.460 0.158 0.000 1.110 184 Y HN 0.102 8.743 8.280 0.602 0.000 0.614 185 V N 4.043 124.140 119.914 0.306 0.000 2.432 185 V HA 0.162 nan 4.120 nan 0.000 0.271 185 V C -1.489 174.845 176.094 0.400 0.000 1.046 185 V CA -2.936 59.528 62.300 0.274 0.000 0.945 185 V CB -0.518 31.332 31.823 0.045 0.000 0.992 185 V HN 0.114 8.478 8.190 0.290 0.000 0.471 186 P HA 0.099 nan 4.420 nan 0.000 0.272 186 P C -2.077 175.412 177.300 0.315 0.000 1.223 186 P CA -0.325 62.961 63.100 0.309 0.000 0.784 186 P CB 0.716 32.604 31.700 0.314 0.000 0.923 187 R N -0.354 120.248 120.500 0.169 0.000 2.750 187 R HA 0.719 nan 4.340 nan 0.000 0.281 187 R C -0.845 175.467 176.300 0.020 0.000 0.972 187 R CA -1.416 54.710 56.100 0.043 0.000 0.912 187 R CB 3.735 33.970 30.300 -0.108 0.000 1.187 187 R HN 0.039 8.393 8.270 0.140 0.000 0.464 188 D N 2.206 122.598 120.400 -0.014 0.000 2.414 188 D HA -0.013 nan 4.640 nan 0.000 0.251 188 D C 1.364 177.648 176.300 -0.027 0.000 1.252 188 D CA -1.030 52.961 54.000 -0.016 0.000 0.999 188 D CB 0.510 41.293 40.800 -0.029 0.000 1.093 188 D HN 0.625 8.976 8.370 -0.031 0.000 0.515 189 E N -2.374 117.813 120.200 -0.021 0.000 2.401 189 E HA -0.266 nan 4.350 nan 0.000 0.199 189 E C 0.500 177.080 176.600 -0.034 0.000 1.023 189 E CA 2.318 58.704 56.400 -0.023 0.000 0.859 189 E CB -0.796 28.895 29.700 -0.016 0.000 0.780 189 E HN 0.438 8.788 8.360 -0.016 0.000 0.523 190 N N -2.957 115.717 118.700 -0.043 0.000 2.270 190 N HA 0.017 nan 4.740 nan 0.000 0.198 190 N C 0.345 175.810 175.510 -0.075 0.000 1.117 190 N CA 0.000 53.020 53.050 -0.050 0.000 0.845 190 N CB 1.167 39.628 38.487 -0.042 0.000 0.980 190 N HN -0.539 7.975 8.380 -0.042 -0.160 0.486 191 G N -0.003 108.738 108.800 -0.098 0.000 2.179 191 G HA2 -0.483 nan 3.960 nan 0.000 0.260 191 G HA3 -0.483 nan 3.960 nan 0.000 0.260 191 G C -1.186 173.564 174.900 -0.250 0.000 0.977 191 G CA 0.264 45.267 45.100 -0.162 0.000 0.641 191 G HN 0.086 8.164 8.290 -0.081 0.163 0.533 192 K N 1.182 121.479 120.400 -0.171 0.000 2.234 192 K HA 0.141 nan 4.320 nan 0.000 0.282 192 K C -0.304 176.216 176.600 -0.133 0.000 1.039 192 K CA -0.948 55.247 56.287 -0.153 0.000 0.928 192 K CB 1.461 33.924 32.500 -0.062 0.000 1.039 192 K HN -0.655 7.685 8.250 -0.115 -0.159 0.470 193 Y N 3.251 123.566 120.300 0.026 0.000 2.610 193 Y HA -0.199 nan 4.550 nan 0.000 0.332 193 Y C 0.070 175.974 175.900 0.006 0.000 1.201 193 Y CA 1.173 59.300 58.100 0.046 0.000 1.465 193 Y CB 0.405 38.911 38.460 0.077 0.000 1.283 193 Y HN 0.303 8.540 8.280 -0.072 0.000 0.563 194 K N 4.801 125.304 120.400 0.170 0.000 2.154 194 K HA 0.092 nan 4.320 nan 0.000 0.264 194 K C -0.714 175.826 176.600 -0.099 0.000 1.008 194 K CA -0.392 55.865 56.287 -0.050 0.000 0.937 194 K CB 0.967 33.368 32.500 -0.165 0.000 1.002 194 K HN 0.278 8.687 8.250 0.265 0.000 0.469 195 K N 0.181 120.419 120.400 -0.271 0.000 2.318 195 K HA 0.444 nan 4.320 nan 0.000 0.249 195 K C -0.562 175.844 176.600 -0.323 0.000 0.942 195 K CA -1.012 55.197 56.287 -0.130 0.000 0.808 195 K CB 2.427 34.904 32.500 -0.038 0.000 1.189 195 K HN 0.075 8.137 8.250 -0.314 0.000 0.428 196 Y N 0.093 120.510 120.300 0.194 0.000 2.536 196 Y HA 0.191 nan 4.550 nan 0.000 0.347 196 Y C 0.599 176.638 175.900 0.233 0.000 1.000 196 Y CA -1.097 57.100 58.100 0.162 0.000 1.051 196 Y CB 3.117 41.608 38.460 0.053 0.000 1.259 196 Y HN 0.423 8.997 8.280 0.491 0.000 0.468 197 E N 1.423 121.782 120.200 0.265 0.000 2.481 197 E HA -0.068 nan 4.350 nan 0.000 0.195 197 E C -0.778 175.933 176.600 0.185 0.000 1.047 197 E CA 0.784 57.304 56.400 0.200 0.000 0.867 197 E CB 0.623 30.394 29.700 0.117 0.000 0.858 197 E HN 0.545 9.043 8.360 0.229 0.000 0.513 198 A N -2.215 120.642 122.820 0.062 0.000 2.605 198 A HA 0.260 nan 4.320 nan 0.000 0.294 198 A C -2.486 174.833 177.584 -0.442 0.000 1.062 198 A CA -1.878 50.109 52.037 -0.083 0.000 0.682 198 A CB 1.191 20.194 19.000 0.004 0.000 1.278 198 A HN -0.655 7.471 8.150 0.062 0.062 0.410 199 P HA -0.216 nan 4.420 nan 0.000 0.213 199 P C 1.477 178.810 177.300 0.055 0.000 1.170 199 P CA 2.661 65.643 63.100 -0.196 0.000 0.898 199 P CB 0.504 32.223 31.700 0.032 0.000 0.787 200 G N -4.451 104.407 108.800 0.097 0.000 2.485 200 G HA2 -0.383 nan 3.960 nan 0.000 0.221 200 G HA3 -0.383 nan 3.960 nan 0.000 0.221 200 G C 0.552 175.420 174.900 -0.053 0.000 1.115 200 G CA 1.865 46.985 45.100 0.034 0.000 0.751 200 G HN 0.595 8.932 8.290 0.077 0.000 0.567 201 D N 0.751 121.104 120.400 -0.080 0.000 2.178 201 D HA -0.156 nan 4.640 nan 0.000 0.202 201 D C 0.955 177.093 176.300 -0.269 0.000 0.974 201 D CA 2.347 56.313 54.000 -0.056 0.000 0.841 201 D CB -0.517 40.335 40.800 0.086 0.000 0.953 201 D HN -0.795 7.377 8.370 -0.088 0.145 0.478 202 A N -2.009 120.444 122.820 -0.612 0.000 2.081 202 A HA 0.005 nan 4.320 nan 0.000 0.214 202 A C 0.979 178.315 177.584 -0.412 0.000 1.158 202 A CA 1.538 52.941 52.037 -1.056 0.000 0.724 202 A CB -0.035 18.299 19.000 -1.111 0.000 0.826 202 A HN -0.183 7.579 8.150 -0.433 0.128 0.463 203 Y N 0.311 120.364 120.300 -0.411 0.000 1.997 203 Y HA -0.685 nan 4.550 nan 0.000 0.265 203 Y C 1.239 176.864 175.900 -0.459 0.000 1.193 203 Y CA 4.815 62.514 58.100 -0.668 0.000 1.106 203 Y CB 0.070 37.979 38.460 -0.917 0.000 0.940 203 Y HN -0.520 7.583 8.280 -0.125 0.102 0.494 204 E N -3.661 116.347 120.200 -0.320 0.000 2.070 204 E HA -0.475 nan 4.350 nan 0.000 0.197 204 E C 2.566 179.015 176.600 -0.251 0.000 1.004 204 E CA 3.388 59.616 56.400 -0.287 0.000 0.805 204 E CB -0.903 28.749 29.700 -0.081 0.000 0.744 204 E HN 0.352 8.647 8.360 -0.108 0.000 0.451 205 D N -1.007 119.302 120.400 -0.152 0.000 2.144 205 D HA -0.134 nan 4.640 nan 0.000 0.200 205 D C 2.435 178.700 176.300 -0.059 0.000 0.978 205 D CA 2.741 56.715 54.000 -0.043 0.000 0.833 205 D CB -0.252 40.613 40.800 0.108 0.000 0.961 205 D HN -0.430 7.846 8.370 -0.156 0.000 0.470 206 T N 3.582 118.058 114.554 -0.130 0.000 2.777 206 T HA -0.207 nan 4.350 nan 0.000 0.266 206 T C 2.118 176.734 174.700 -0.141 0.000 1.040 206 T CA 4.564 66.635 62.100 -0.048 0.000 1.141 206 T CB -0.198 68.694 68.868 0.040 0.000 0.868 206 T HN 0.139 8.252 8.240 -0.212 0.000 0.444 207 V N 1.935 121.630 119.914 -0.366 0.000 2.332 207 V HA -0.487 nan 4.120 nan 0.000 0.248 207 V C 1.792 177.763 176.094 -0.206 0.000 1.055 207 V CA 4.900 66.981 62.300 -0.365 0.000 1.038 207 V CB -1.132 30.355 31.823 -0.560 0.000 0.651 207 V HN 0.302 8.167 8.190 -0.542 0.000 0.450 208 K N -1.793 118.515 120.400 -0.153 0.000 2.097 208 K HA -0.255 nan 4.320 nan 0.000 0.206 208 K C 2.441 179.024 176.600 -0.028 0.000 1.049 208 K CA 2.391 58.632 56.287 -0.077 0.000 0.933 208 K CB -1.113 31.359 32.500 -0.047 0.000 0.717 208 K HN -0.504 7.629 8.250 -0.181 0.009 0.442 209 V N -0.265 119.656 119.914 0.012 0.000 2.379 209 V HA -0.282 nan 4.120 nan 0.000 0.245 209 V C 2.752 178.883 176.094 0.062 0.000 1.044 209 V CA 3.579 65.943 62.300 0.107 0.000 1.036 209 V CB -0.465 31.492 31.823 0.223 0.000 0.664 209 V HN -0.847 7.256 8.190 -0.000 0.087 0.453 210 M N -0.537 118.974 119.600 -0.148 0.000 2.108 210 M HA -0.473 nan 4.480 nan 0.000 0.261 210 M C 2.522 178.656 176.300 -0.277 0.000 1.066 210 M CA 4.337 59.325 55.300 -0.520 0.000 1.107 210 M CB -0.428 31.896 32.600 -0.461 0.000 1.356 210 M HN 0.210 8.367 8.290 -0.111 0.067 0.406 211 R N -2.714 117.701 120.500 -0.142 0.000 2.193 211 R HA -0.233 nan 4.340 nan 0.000 0.229 211 R C 1.556 177.840 176.300 -0.026 0.000 1.110 211 R CA 2.549 58.601 56.100 -0.079 0.000 0.988 211 R CB -0.470 29.791 30.300 -0.064 0.000 0.871 211 R HN -0.047 8.133 8.270 -0.135 0.009 0.458 212 T N -5.446 109.113 114.554 0.010 0.000 3.085 212 T HA -0.078 nan 4.350 nan 0.000 0.263 212 T C 0.848 175.594 174.700 0.078 0.000 1.127 212 T CA 0.288 62.417 62.100 0.049 0.000 1.103 212 T CB 0.064 68.979 68.868 0.079 0.000 0.921 212 T HN -0.463 7.633 8.240 0.011 0.150 0.510 213 L N -3.060 118.215 121.223 0.088 0.000 4.232 213 L HA -0.420 nan 4.340 nan 0.000 0.415 213 L C -1.361 175.649 176.870 0.234 0.000 1.168 213 L CA 0.458 55.382 54.840 0.140 0.000 0.966 213 L CB -2.174 39.931 42.059 0.075 0.000 2.052 213 L HN -0.249 7.817 8.230 0.030 0.182 0.887 214 T N 1.136 115.860 114.554 0.285 0.000 2.912 214 T HA 0.413 nan 4.350 nan 0.000 0.326 214 T C -2.229 172.546 174.700 0.125 0.000 1.080 214 T CA -1.935 60.268 62.100 0.173 0.000 1.000 214 T CB 1.025 69.951 68.868 0.097 0.000 1.008 214 T HN -0.663 7.709 8.240 0.298 0.047 0.473 215 P HA 0.127 nan 4.420 nan 0.000 0.271 215 P C -0.337 176.806 177.300 -0.262 0.000 1.218 215 P CA -0.334 62.388 63.100 -0.631 0.000 0.780 215 P CB 0.900 32.199 31.700 -0.668 0.000 0.901 216 T N -3.325 111.115 114.554 -0.190 0.000 3.014 216 T HA -0.071 nan 4.350 nan 0.000 0.263 216 T C 0.193 174.639 174.700 -0.424 0.000 1.078 216 T CA 1.265 63.280 62.100 -0.141 0.000 1.135 216 T CB 0.485 69.397 68.868 0.074 0.000 0.895 216 T HN 0.249 8.340 8.240 -0.248 0.000 0.480 217 H N -1.537 117.460 119.070 -0.121 0.000 2.894 217 H HA 0.316 nan 4.556 nan 0.000 0.367 217 H C -2.221 173.016 175.328 -0.153 0.000 1.144 217 H CA -0.674 55.317 56.048 -0.095 0.000 1.180 217 H CB 3.732 33.483 29.762 -0.018 0.000 1.758 217 H HN -0.570 7.660 8.280 -0.041 0.025 0.541 218 V N 3.120 122.991 119.914 -0.072 0.000 2.419 218 V HA 0.559 nan 4.120 nan 0.000 0.287 218 V C -1.376 174.580 176.094 -0.231 0.000 1.017 218 V CA -0.596 61.592 62.300 -0.186 0.000 0.844 218 V CB 0.614 32.307 31.823 -0.217 0.000 1.011 218 V HN -0.086 7.953 8.190 -0.071 0.108 0.429 219 V N 1.267 121.061 119.914 -0.201 0.000 3.074 219 V HA 0.741 nan 4.120 nan 0.000 0.314 219 V C -1.670 174.360 176.094 -0.106 0.000 1.117 219 V CA -3.270 58.909 62.300 -0.201 0.000 1.014 219 V CB 3.642 35.455 31.823 -0.017 0.000 1.057 219 V HN 0.796 8.859 8.190 -0.210 0.000 0.438 220 F N 0.975 120.855 119.950 -0.117 0.000 2.420 220 F HA 0.523 nan 4.527 nan 0.000 0.342 220 F C 0.562 176.269 175.800 -0.154 0.000 1.113 220 F CA -3.324 54.580 58.000 -0.159 0.000 1.059 220 F CB 0.985 39.898 39.000 -0.145 0.000 1.128 220 F HN 0.100 8.327 8.300 -0.121 0.000 0.475 221 N N 5.805 124.506 118.700 0.002 0.000 2.740 221 N HA -0.444 nan 4.740 nan 0.000 0.248 221 N C -0.365 175.147 175.510 0.003 0.000 1.062 221 N CA 0.969 53.986 53.050 -0.056 0.000 0.704 221 N CB -0.443 37.989 38.487 -0.091 0.000 0.968 221 N HN 0.607 8.960 8.380 -0.045 0.000 0.547 222 G N -6.164 102.666 108.800 0.050 0.000 2.267 222 G HA2 -0.349 nan 3.960 nan 0.000 0.257 222 G HA3 -0.349 nan 3.960 nan 0.000 0.257 222 G C -1.582 173.391 174.900 0.123 0.000 0.998 222 G CA 0.156 45.337 45.100 0.135 0.000 0.620 222 G HN 0.310 8.617 8.290 0.029 0.000 0.529 223 A N -2.011 120.839 122.820 0.049 0.000 2.610 223 A HA 0.273 nan 4.320 nan 0.000 0.291 223 A C -1.713 175.855 177.584 -0.027 0.000 1.086 223 A CA -0.782 51.252 52.037 -0.006 0.000 0.677 223 A CB 2.141 21.113 19.000 -0.046 0.000 1.278 223 A HN -0.799 7.310 8.150 0.035 0.062 0.414 224 V N -0.448 119.441 119.914 -0.042 0.000 2.529 224 V HA -0.248 nan 4.120 nan 0.000 0.292 224 V C 1.169 177.229 176.094 -0.057 0.000 1.028 224 V CA 1.882 64.150 62.300 -0.053 0.000 1.074 224 V CB -1.155 30.655 31.823 -0.022 0.000 0.958 224 V HN 0.435 8.485 8.190 -0.049 0.111 0.481 225 G N 6.436 115.188 108.800 -0.081 0.000 2.155 225 G HA2 -0.434 nan 3.960 nan 0.000 0.257 225 G HA3 -0.434 nan 3.960 nan 0.000 0.257 225 G C 0.416 175.273 174.900 -0.073 0.000 0.983 225 G CA 0.371 45.418 45.100 -0.087 0.000 0.676 225 G HN 0.718 8.944 8.290 -0.107 0.000 0.528 226 A N 1.932 124.721 122.820 -0.053 0.000 1.917 226 A HA -0.230 nan 4.320 nan 0.000 0.219 226 A C 0.693 178.237 177.584 -0.066 0.000 1.182 226 A CA 2.612 54.623 52.037 -0.044 0.000 0.633 226 A CB -0.046 18.938 19.000 -0.026 0.000 0.819 226 A HN -0.308 7.752 8.150 -0.048 0.061 0.448 227 L N -2.375 118.800 121.223 -0.081 0.000 3.029 227 L HA 0.113 nan 4.340 nan 0.000 0.231 227 L C -1.358 175.415 176.870 -0.162 0.000 1.327 227 L CA -1.442 53.313 54.840 -0.142 0.000 1.166 227 L CB -1.731 40.225 42.059 -0.172 0.000 1.532 227 L HN -0.136 8.050 8.230 -0.052 0.013 0.473 228 T N -7.090 107.387 114.554 -0.129 0.000 2.864 228 T HA 0.528 nan 4.350 nan 0.000 0.299 228 T C 0.661 175.353 174.700 -0.013 0.000 1.166 228 T CA -2.168 59.867 62.100 -0.108 0.000 1.007 228 T CB 3.567 72.288 68.868 -0.243 0.000 1.219 228 T HN -0.594 7.519 8.240 -0.097 0.069 0.506 229 G N 2.724 111.562 108.800 0.064 0.000 2.602 229 G HA2 -0.562 nan 3.960 nan 0.000 0.310 229 G HA3 -0.562 nan 3.960 nan 0.000 0.310 229 G C 0.219 175.140 174.900 0.035 0.000 1.183 229 G CA 2.131 47.265 45.100 0.058 0.000 0.979 229 G HN 0.627 9.006 8.290 0.148 0.000 0.545 230 D N 3.555 123.972 120.400 0.029 0.000 2.221 230 D HA -0.182 nan 4.640 nan 0.000 0.204 230 D C 0.697 177.018 176.300 0.035 0.000 0.982 230 D CA 2.360 56.381 54.000 0.035 0.000 0.857 230 D CB -0.515 40.306 40.800 0.035 0.000 0.934 230 D HN 0.449 8.835 8.370 0.027 0.000 0.475 231 K N -2.171 118.231 120.400 0.003 0.000 2.440 231 K HA 0.080 nan 4.320 nan 0.000 0.206 231 K C -0.841 175.686 176.600 -0.121 0.000 1.025 231 K CA -0.895 55.373 56.287 -0.032 0.000 1.135 231 K CB 0.327 32.802 32.500 -0.041 0.000 0.856 231 K HN -0.532 7.688 8.250 -0.005 0.027 0.502 232 A N -0.191 122.575 122.820 -0.090 0.000 2.477 232 A HA -0.028 nan 4.320 nan 0.000 0.246 232 A C 0.082 177.498 177.584 -0.280 0.000 1.078 232 A CA 0.480 52.427 52.037 -0.151 0.000 0.770 232 A CB 0.751 19.745 19.000 -0.010 0.000 1.011 232 A HN -0.316 7.634 8.150 -0.030 0.182 0.494 233 M N 3.602 122.828 119.600 -0.623 0.000 2.238 233 M HA 0.031 nan 4.480 nan 0.000 0.347 233 M C 0.141 176.185 176.300 -0.427 0.000 1.173 233 M CA 0.765 55.517 55.300 -0.913 0.000 1.147 233 M CB 1.116 32.480 32.600 -2.060 0.000 1.547 233 M HN -0.159 7.695 8.290 -0.727 0.000 0.455 234 T N -2.738 111.785 114.554 -0.052 0.000 2.945 234 T HA 0.909 nan 4.350 nan 0.000 0.286 234 T C -1.368 173.456 174.700 0.207 0.000 1.025 234 T CA -2.808 59.359 62.100 0.111 0.000 1.039 234 T CB 2.212 71.155 68.868 0.125 0.000 1.068 234 T HN -0.022 8.279 8.240 0.101 0.000 0.497 235 A N 0.531 123.366 122.820 0.025 0.000 2.536 235 A HA 0.688 nan 4.320 nan 0.000 0.293 235 A C -2.931 174.571 177.584 -0.136 0.000 1.119 235 A CA -0.333 51.640 52.037 -0.106 0.000 0.654 235 A CB 2.856 21.497 19.000 -0.598 0.000 1.291 235 A HN 0.225 8.368 8.150 -0.013 0.000 0.439 236 A N -3.160 119.595 122.820 -0.108 0.000 2.549 236 A HA 0.707 nan 4.320 nan 0.000 0.297 236 A C -1.254 176.332 177.584 0.004 0.000 1.061 236 A CA -1.248 50.767 52.037 -0.036 0.000 0.690 236 A CB 2.752 21.761 19.000 0.015 0.000 1.287 236 A HN -0.257 7.893 8.150 -0.074 -0.044 0.402 237 V N 0.970 120.905 119.914 0.036 0.000 2.557 237 V HA -0.343 nan 4.120 nan 0.000 0.301 237 V C 0.864 176.989 176.094 0.052 0.000 1.026 237 V CA 2.604 64.948 62.300 0.072 0.000 1.137 237 V CB -1.591 30.271 31.823 0.064 0.000 0.917 237 V HN 0.499 8.710 8.190 0.036 0.000 0.484 238 G N 7.328 116.156 108.800 0.046 0.000 2.232 238 G HA2 -0.370 nan 3.960 nan 0.000 0.226 238 G HA3 -0.370 nan 3.960 nan 0.000 0.226 238 G C -0.489 174.426 174.900 0.024 0.000 0.996 238 G CA -0.383 44.728 45.100 0.019 0.000 0.626 238 G HN 0.785 8.993 8.290 0.057 0.115 0.509 239 E N 2.206 122.441 120.200 0.058 0.000 2.331 239 E HA -0.001 nan 4.350 nan 0.000 0.272 239 E C -1.060 175.556 176.600 0.027 0.000 1.036 239 E CA 0.016 56.453 56.400 0.063 0.000 0.864 239 E CB 1.009 30.765 29.700 0.093 0.000 1.035 239 E HN -0.057 8.169 8.360 0.082 0.184 0.408 240 K N 2.234 122.612 120.400 -0.038 0.000 2.240 240 K HA 0.562 nan 4.320 nan 0.000 0.271 240 K C -1.196 175.251 176.600 -0.253 0.000 1.018 240 K CA -0.446 55.699 56.287 -0.238 0.000 0.874 240 K CB 1.202 33.604 32.500 -0.163 0.000 1.098 240 K HN 0.251 8.850 8.250 0.001 -0.349 0.458 241 V N 4.610 124.314 119.914 -0.350 0.000 2.656 241 V HA 0.675 nan 4.120 nan 0.000 0.307 241 V C -1.871 174.045 176.094 -0.296 0.000 1.051 241 V CA -1.441 60.763 62.300 -0.161 0.000 0.893 241 V CB 3.211 35.127 31.823 0.155 0.000 0.999 241 V HN 0.974 8.884 8.190 -0.467 0.000 0.426 242 L N 6.247 127.316 121.223 -0.256 0.000 2.287 242 L HA 0.741 nan 4.340 nan 0.000 0.287 242 L C -2.023 174.822 176.870 -0.042 0.000 1.022 242 L CA -1.118 53.601 54.840 -0.203 0.000 0.814 242 L CB 2.848 44.591 42.059 -0.526 0.000 1.217 242 L HN 0.489 8.568 8.230 -0.252 0.000 0.420 243 I N 7.985 128.602 120.570 0.078 0.000 2.337 243 I HA 0.289 nan 4.170 nan 0.000 0.285 243 I C -0.920 175.317 176.117 0.201 0.000 1.041 243 I CA -0.996 60.382 61.300 0.130 0.000 1.199 243 I CB 0.120 38.166 38.000 0.077 0.000 1.370 243 I HN 0.934 9.091 8.210 0.097 0.111 0.470 244 V N 8.459 128.482 119.914 0.182 0.000 2.583 244 V HA 0.297 nan 4.120 nan 0.000 0.287 244 V C -1.798 174.484 176.094 0.314 0.000 1.051 244 V CA -0.407 62.040 62.300 0.246 0.000 1.010 244 V CB 0.192 32.128 31.823 0.187 0.000 0.988 244 V HN 0.972 9.249 8.190 0.144 0.000 0.478 245 H N 7.706 126.922 119.070 0.243 0.000 2.771 245 H HA 0.755 nan 4.556 nan 0.000 0.361 245 H C -2.193 173.236 175.328 0.167 0.000 1.108 245 H CA -1.914 54.244 56.048 0.184 0.000 1.201 245 H CB 3.829 33.736 29.762 0.241 0.000 1.681 245 H HN 0.921 9.429 8.280 0.381 0.000 0.534 246 S N 3.236 119.096 115.700 0.267 0.000 2.595 246 S HA 0.736 nan 4.470 nan 0.000 0.281 246 S C -2.060 172.633 174.600 0.154 0.000 1.117 246 S CA -1.401 56.928 58.200 0.215 0.000 0.873 246 S CB 3.017 66.339 63.200 0.203 0.000 1.108 246 S HN 0.453 8.752 8.310 -0.018 0.000 0.477 247 Q N 1.248 121.101 119.800 0.088 0.000 2.444 247 Q HA 0.284 nan 4.340 nan 0.000 0.239 247 Q C -1.013 174.987 176.000 -0.001 0.000 0.853 247 Q CA 0.073 55.894 55.803 0.031 0.000 0.856 247 Q CB 3.405 32.159 28.738 0.027 0.000 1.413 247 Q HN 0.129 8.445 8.270 0.077 0.000 0.437 248 A N 7.635 130.434 122.820 -0.036 0.000 2.167 248 A HA -0.060 nan 4.320 nan 0.000 0.214 248 A C 0.364 177.900 177.584 -0.080 0.000 1.151 248 A CA 2.095 54.093 52.037 -0.066 0.000 0.735 248 A CB 0.180 19.104 19.000 -0.127 0.000 0.802 248 A HN 0.752 8.872 8.150 -0.050 0.000 0.467 249 N N -4.672 113.999 118.700 -0.049 0.000 2.166 249 N HA 0.054 nan 4.740 nan 0.000 0.222 249 N C -1.243 174.274 175.510 0.013 0.000 1.282 249 N CA 0.439 53.475 53.050 -0.024 0.000 0.890 249 N CB 3.061 41.539 38.487 -0.014 0.000 1.114 249 N HN -0.347 8.258 8.380 -0.042 -0.250 0.494 250 R N -0.825 119.677 120.500 0.003 0.000 2.740 250 R HA 0.168 nan 4.340 nan 0.000 0.273 250 R C -1.856 174.420 176.300 -0.040 0.000 0.998 250 R CA -1.005 55.101 56.100 0.009 0.000 0.900 250 R CB 2.621 32.940 30.300 0.032 0.000 1.223 250 R HN -0.572 7.952 8.270 -0.014 -0.263 0.466 251 D N 0.634 121.007 120.400 -0.045 0.000 2.378 251 D HA 0.063 nan 4.640 nan 0.000 0.238 251 D C -0.652 175.527 176.300 -0.202 0.000 1.180 251 D CA 0.588 54.480 54.000 -0.180 0.000 0.895 251 D CB 0.464 41.259 40.800 -0.010 0.000 1.192 251 D HN 0.065 8.442 8.370 0.012 0.000 0.438 252 T N -0.109 114.202 114.554 -0.404 0.000 2.853 252 T HA 0.356 nan 4.350 nan 0.000 0.311 252 T C -2.606 171.879 174.700 -0.358 0.000 1.307 252 T CA -1.374 60.559 62.100 -0.279 0.000 1.019 252 T CB 1.941 70.688 68.868 -0.201 0.000 1.264 252 T HN 0.406 8.199 8.240 -0.745 0.000 0.497 253 R N 1.289 121.652 120.500 -0.229 0.000 2.639 253 R HA 0.608 nan 4.340 nan 0.000 0.273 253 R C -2.731 173.317 176.300 -0.421 0.000 1.732 253 R CA -3.136 52.850 56.100 -0.191 0.000 1.586 253 R CB 0.050 30.382 30.300 0.054 0.000 1.263 253 R HN 0.308 8.458 8.270 -0.200 0.000 0.615 254 P HA -0.041 nan 4.420 nan 0.000 0.265 254 P C -2.105 174.421 177.300 -1.290 0.000 1.187 254 P CA 0.754 63.191 63.100 -1.105 0.000 0.766 254 P CB 0.233 31.213 31.700 -1.198 0.000 0.820 255 H N 2.876 121.347 119.070 -0.999 0.000 3.042 255 H HA 0.326 nan 4.556 nan 0.000 0.345 255 H C -2.418 172.765 175.328 -0.240 0.000 1.052 255 H CA -0.502 55.187 56.048 -0.598 0.000 1.311 255 H CB 3.821 33.492 29.762 -0.152 0.000 1.810 255 H HN 0.493 8.266 8.280 -0.845 0.000 0.505 256 L N 6.896 127.917 121.223 -0.337 0.000 2.270 256 L HA 0.389 nan 4.340 nan 0.000 0.286 256 L C -1.271 175.577 176.870 -0.036 0.000 1.059 256 L CA -1.395 53.469 54.840 0.041 0.000 0.839 256 L CB 1.088 43.160 42.059 0.023 0.000 1.221 256 L HN 0.594 8.502 8.230 -0.537 0.000 0.431 257 I N 7.798 128.548 120.570 0.300 0.000 2.581 257 I HA -0.152 nan 4.170 nan 0.000 0.285 257 I C 0.669 176.891 176.117 0.176 0.000 1.129 257 I CA 0.842 62.332 61.300 0.317 0.000 1.397 257 I CB -2.057 36.132 38.000 0.315 0.000 1.399 257 I HN 0.919 9.258 8.210 0.379 0.098 0.537 258 G N 6.604 115.444 108.800 0.067 0.000 2.195 258 G HA2 -0.289 nan 3.960 nan 0.000 0.224 258 G HA3 -0.289 nan 3.960 nan 0.000 0.224 258 G C -1.055 173.896 174.900 0.085 0.000 0.990 258 G CA -0.198 44.882 45.100 -0.034 0.000 0.639 258 G HN 0.476 8.812 8.290 0.076 0.000 0.514 259 G N -0.755 108.036 108.800 -0.015 0.000 3.166 259 G HA2 0.377 nan 3.960 nan 0.000 0.267 259 G HA3 0.377 nan 3.960 nan 0.000 0.267 259 G C -3.046 171.354 174.900 -0.834 0.000 1.256 259 G CA -0.760 44.174 45.100 -0.276 0.000 0.859 259 G HN -0.383 7.689 8.290 -0.074 0.173 0.590 260 H N -3.083 115.458 119.070 -0.882 0.000 2.928 260 H HA 0.277 nan 4.556 nan 0.000 0.285 260 H C -1.060 173.928 175.328 -0.567 0.000 1.438 260 H CA -0.643 55.119 56.048 -0.477 0.000 1.176 260 H CB 3.575 33.215 29.762 -0.204 0.000 1.864 260 H HN -0.108 6.981 8.280 -1.985 0.000 0.567 261 G N -0.744 107.981 108.800 -0.124 0.000 2.955 261 G HA2 0.219 nan 3.960 nan 0.000 0.336 261 G HA3 0.219 nan 3.960 nan 0.000 0.336 261 G C -0.750 174.001 174.900 -0.248 0.000 1.264 261 G CA -0.543 44.306 45.100 -0.419 0.000 1.096 261 G HN 0.532 8.752 8.290 0.061 0.107 0.486 262 D N 6.800 127.172 120.400 -0.047 0.000 2.133 262 D HA -0.302 nan 4.640 nan 0.000 0.192 262 D C 0.196 176.123 176.300 -0.621 0.000 1.001 262 D CA 3.646 57.508 54.000 -0.230 0.000 0.844 262 D CB 0.528 41.299 40.800 -0.048 0.000 0.944 262 D HN -0.214 8.263 8.370 0.177 0.000 0.447 263 Y N -4.968 115.207 120.300 -0.210 0.000 2.354 263 Y HA 0.223 nan 4.550 nan 0.000 0.330 263 Y C -2.116 173.432 175.900 -0.588 0.000 1.011 263 Y CA -0.898 56.926 58.100 -0.460 0.000 1.099 263 Y CB 3.300 41.398 38.460 -0.604 0.000 1.179 263 Y HN -0.492 7.779 8.280 -0.008 0.004 0.442 264 V N 2.334 121.940 119.914 -0.514 0.000 2.447 264 V HA 0.538 nan 4.120 nan 0.000 0.292 264 V C -0.943 174.952 176.094 -0.331 0.000 1.021 264 V CA -0.853 61.155 62.300 -0.486 0.000 0.850 264 V CB 1.983 33.398 31.823 -0.681 0.000 1.005 264 V HN 1.131 8.936 8.190 -0.464 0.107 0.426 265 W N 7.203 128.508 121.300 0.009 0.000 1.836 265 W HA 0.213 nan 4.660 nan 0.000 0.449 265 W C 0.351 176.879 176.519 0.015 0.000 0.787 265 W CA -0.606 56.772 57.345 0.056 0.000 1.729 265 W CB -1.612 27.939 29.460 0.151 0.000 1.802 265 W HN 0.819 9.187 8.180 0.313 0.000 0.257 266 A N 4.051 126.954 122.820 0.140 0.000 1.948 266 A HA -0.288 nan 4.320 nan 0.000 0.220 266 A C 0.116 177.790 177.584 0.149 0.000 1.177 266 A CA 2.864 55.000 52.037 0.164 0.000 0.636 266 A CB -0.523 18.578 19.000 0.169 0.000 0.815 266 A HN -0.435 7.720 8.150 0.064 0.034 0.449 267 T N -9.207 105.417 114.554 0.117 0.000 3.088 267 T HA -0.032 nan 4.350 nan 0.000 0.259 267 T C 1.298 175.974 174.700 -0.041 0.000 1.122 267 T CA -0.090 62.040 62.100 0.051 0.000 1.095 267 T CB -0.406 68.487 68.868 0.042 0.000 0.930 267 T HN -0.248 8.057 8.240 0.135 0.016 0.508 268 G N 1.511 110.303 108.800 -0.013 0.000 2.179 268 G HA2 -0.467 nan 3.960 nan 0.000 0.260 268 G HA3 -0.467 nan 3.960 nan 0.000 0.260 268 G C -1.296 173.286 174.900 -0.530 0.000 0.977 268 G CA 0.793 45.770 45.100 -0.204 0.000 0.641 268 G HN 0.108 8.268 8.290 0.117 0.201 0.533 269 K N 1.436 121.638 120.400 -0.329 0.000 2.253 269 K HA 0.325 nan 4.320 nan 0.000 0.277 269 K C 0.587 177.095 176.600 -0.152 0.000 1.053 269 K CA -2.577 53.484 56.287 -0.377 0.000 0.892 269 K CB -0.454 31.939 32.500 -0.178 0.000 1.102 269 K HN -0.761 7.327 8.250 -0.128 0.085 0.469 270 F N 4.416 124.272 119.950 -0.156 0.000 2.333 270 F HA -0.386 nan 4.527 nan 0.000 0.300 270 F C 1.172 177.008 175.800 0.059 0.000 1.083 270 F CA 2.655 60.531 58.000 -0.206 0.000 1.395 270 F CB -0.032 38.761 39.000 -0.345 0.000 1.056 270 F HN -0.116 7.729 8.300 -0.759 0.000 0.529 271 N N -2.757 116.065 118.700 0.203 0.000 2.467 271 N HA -0.036 nan 4.740 nan 0.000 0.184 271 N C -0.071 175.537 175.510 0.163 0.000 1.106 271 N CA 0.841 53.990 53.050 0.165 0.000 0.892 271 N CB 0.328 38.882 38.487 0.112 0.000 0.969 271 N HN -0.060 8.366 8.380 0.124 0.029 0.454 272 T N 3.853 118.524 114.554 0.197 0.000 2.781 272 T HA 0.399 nan 4.350 nan 0.000 0.305 272 T C -2.429 172.424 174.700 0.254 0.000 1.001 272 T CA -1.747 60.458 62.100 0.175 0.000 0.950 272 T CB 0.294 69.242 68.868 0.134 0.000 0.955 272 T HN -0.568 7.621 8.240 0.218 0.183 0.471 273 P HA -0.047 nan 4.420 nan 0.000 0.263 273 P C -2.216 175.104 177.300 0.033 0.000 1.168 273 P CA -1.008 62.172 63.100 0.133 0.000 0.759 273 P CB 0.029 31.772 31.700 0.071 0.000 0.782 274 P HA 0.001 nan 4.420 nan 0.000 0.278 274 P C -1.147 176.004 177.300 -0.248 0.000 1.238 274 P CA -0.693 62.124 63.100 -0.472 0.000 0.794 274 P CB 1.196 32.166 31.700 -1.217 0.000 0.955 275 D N 0.727 120.996 120.400 -0.219 0.000 2.344 275 D HA 0.150 nan 4.640 nan 0.000 0.244 275 D C 0.115 176.280 176.300 -0.225 0.000 1.134 275 D CA -0.174 53.734 54.000 -0.153 0.000 0.930 275 D CB 1.634 42.379 40.800 -0.092 0.000 1.175 275 D HN 0.069 8.214 8.370 -0.232 0.085 0.437 276 V N -5.950 113.841 119.914 -0.205 0.000 2.864 276 V HA 0.383 nan 4.120 nan 0.000 0.314 276 V C -0.789 175.162 176.094 -0.239 0.000 1.073 276 V CA -2.192 59.924 62.300 -0.306 0.000 0.956 276 V CB 2.950 34.574 31.823 -0.332 0.000 1.023 276 V HN -0.154 7.948 8.190 -0.147 0.000 0.435 277 D N -0.531 119.698 120.400 -0.284 0.000 2.772 277 D HA -0.359 nan 4.640 nan 0.000 0.233 277 D C -0.015 176.218 176.300 -0.111 0.000 1.143 277 D CA 1.705 55.570 54.000 -0.226 0.000 0.700 277 D CB -1.606 39.063 40.800 -0.218 0.000 1.076 277 D HN 0.100 8.138 8.370 -0.389 0.099 0.430 278 Q N -1.835 117.926 119.800 -0.064 0.000 2.332 278 Q HA -0.007 nan 4.340 nan 0.000 0.263 278 Q C 1.058 177.232 176.000 0.290 0.000 0.979 278 Q CA -0.061 55.803 55.803 0.102 0.000 0.885 278 Q CB 0.480 29.271 28.738 0.089 0.000 1.218 278 Q HN -0.291 7.871 8.270 -0.156 0.013 0.405 279 E N 2.856 123.241 120.200 0.309 0.000 2.099 279 E HA -0.099 nan 4.350 nan 0.000 0.191 279 E C -0.868 175.908 176.600 0.293 0.000 0.962 279 E CA 1.421 57.999 56.400 0.296 0.000 0.826 279 E CB 0.819 30.675 29.700 0.260 0.000 0.788 279 E HN 0.373 8.876 8.360 0.239 0.000 0.461 280 T N -0.440 114.297 114.554 0.305 0.000 3.109 280 T HA 0.353 nan 4.350 nan 0.000 0.311 280 T C -1.476 173.368 174.700 0.241 0.000 1.011 280 T CA -0.713 61.462 62.100 0.124 0.000 1.026 280 T CB 1.027 69.903 68.868 0.015 0.000 1.047 280 T HN -0.534 7.873 8.240 0.279 0.000 0.448 281 W N 4.611 125.955 121.300 0.073 0.000 2.594 281 W HA 0.330 nan 4.660 nan 0.000 0.365 281 W C -2.208 174.401 176.519 0.150 0.000 1.196 281 W CA -2.633 54.767 57.345 0.091 0.000 1.258 281 W CB 1.415 30.913 29.460 0.064 0.000 1.405 281 W HN 0.180 7.942 8.180 -0.697 0.000 0.640 282 F N 0.255 120.316 119.950 0.185 0.000 2.529 282 F HA 0.392 nan 4.527 nan 0.000 0.320 282 F C -1.442 174.417 175.800 0.098 0.000 1.118 282 F CA -1.747 56.290 58.000 0.061 0.000 0.915 282 F CB 3.324 42.352 39.000 0.046 0.000 1.161 282 F HN -0.313 8.290 8.300 0.506 0.000 0.445 283 I N 7.224 127.456 120.570 -0.564 0.000 2.448 283 I HA 0.429 nan 4.170 nan 0.000 0.281 283 I C -2.161 173.575 176.117 -0.635 0.000 1.027 283 I CA -3.378 57.701 61.300 -0.369 0.000 1.111 283 I CB 2.895 40.804 38.000 -0.151 0.000 1.236 283 I HN 0.906 8.521 8.210 -0.810 0.109 0.452 284 P HA 0.126 nan 4.420 nan 0.000 0.272 284 P C -0.233 176.997 177.300 -0.117 0.000 1.230 284 P CA -0.626 62.327 63.100 -0.245 0.000 0.788 284 P CB 0.526 32.251 31.700 0.042 0.000 0.949 285 G N -1.543 107.222 108.800 -0.058 0.000 2.340 285 G HA2 -0.395 nan 3.960 nan 0.000 0.245 285 G HA3 -0.395 nan 3.960 nan 0.000 0.245 285 G C 0.084 175.005 174.900 0.036 0.000 1.294 285 G CA -0.084 45.008 45.100 -0.013 0.000 0.896 285 G HN -0.067 8.507 8.290 -0.036 -0.306 0.522 286 G N 2.636 111.472 108.800 0.060 0.000 2.141 286 G HA2 -0.461 nan 3.960 nan 0.000 0.231 286 G HA3 -0.461 nan 3.960 nan 0.000 0.231 286 G C -1.743 173.296 174.900 0.231 0.000 0.984 286 G CA -0.008 45.196 45.100 0.172 0.000 0.660 286 G HN 0.724 8.868 8.290 0.029 0.164 0.525 287 A N -2.192 120.699 122.820 0.119 0.000 2.564 287 A HA 0.837 nan 4.320 nan 0.000 0.288 287 A C -2.861 174.760 177.584 0.062 0.000 1.164 287 A CA -1.515 50.583 52.037 0.101 0.000 0.712 287 A CB 3.249 22.279 19.000 0.051 0.000 1.303 287 A HN -0.677 7.475 8.150 0.064 0.036 0.418 288 A N -2.878 119.961 122.820 0.031 0.000 2.498 288 A HA 0.998 nan 4.320 nan 0.000 0.298 288 A C -2.087 175.520 177.584 0.038 0.000 1.075 288 A CA -1.556 50.516 52.037 0.057 0.000 0.714 288 A CB 3.046 22.067 19.000 0.035 0.000 1.299 288 A HN 0.288 8.430 8.150 -0.013 0.000 0.407 289 G N -2.654 106.229 108.800 0.139 0.000 2.733 289 G HA2 0.695 nan 3.960 nan 0.000 0.288 289 G HA3 0.695 nan 3.960 nan 0.000 0.288 289 G C -3.125 171.927 174.900 0.253 0.000 1.373 289 G CA -1.431 43.775 45.100 0.178 0.000 0.895 289 G HN 0.479 8.896 8.290 0.211 0.000 0.479 290 A N -2.454 120.556 122.820 0.316 0.000 2.455 290 A HA 0.918 nan 4.320 nan 0.000 0.300 290 A C -2.891 174.914 177.584 0.369 0.000 1.040 290 A CA -1.261 51.005 52.037 0.382 0.000 0.697 290 A CB 3.270 22.532 19.000 0.437 0.000 1.265 290 A HN -0.154 8.195 8.150 0.333 0.000 0.407 291 A N 2.359 125.322 122.820 0.238 0.000 2.330 291 A HA 0.941 nan 4.320 nan 0.000 0.313 291 A C -2.698 174.993 177.584 0.178 0.000 1.124 291 A CA -2.038 50.004 52.037 0.008 0.000 0.774 291 A CB 2.464 21.280 19.000 -0.307 0.000 1.198 291 A HN 0.479 8.683 8.150 0.269 0.108 0.465 292 F N 6.596 126.590 119.950 0.072 0.000 2.415 292 F HA 0.819 nan 4.527 nan 0.000 0.348 292 F C -2.740 173.134 175.800 0.123 0.000 1.119 292 F CA -1.633 56.459 58.000 0.155 0.000 1.069 292 F CB 3.142 42.292 39.000 0.250 0.000 1.124 292 F HN 0.762 9.198 8.300 0.227 0.000 0.472 293 Y N 8.303 128.460 120.300 -0.237 0.000 2.513 293 Y HA 0.415 nan 4.550 nan 0.000 0.340 293 Y C -2.675 172.991 175.900 -0.389 0.000 1.055 293 Y CA -1.096 56.849 58.100 -0.259 0.000 1.020 293 Y CB 4.292 42.498 38.460 -0.423 0.000 1.301 293 Y HN 0.716 8.757 8.280 -0.398 0.000 0.453 294 T N 8.863 122.841 114.554 -0.960 0.000 2.756 294 T HA 0.439 nan 4.350 nan 0.000 0.290 294 T C -0.721 173.327 174.700 -1.088 0.000 0.985 294 T CA -0.653 61.022 62.100 -0.709 0.000 0.955 294 T CB 0.086 68.784 68.868 -0.284 0.000 0.930 294 T HN 0.050 7.996 8.240 -0.993 -0.301 0.451 295 F N 7.153 126.731 119.950 -0.619 0.000 2.572 295 F HA -0.099 nan 4.527 nan 0.000 0.370 295 F C 0.900 176.570 175.800 -0.216 0.000 1.103 295 F CA 0.838 58.604 58.000 -0.390 0.000 1.286 295 F CB 0.583 39.450 39.000 -0.223 0.000 1.105 295 F HN 0.136 8.294 8.300 -0.237 0.000 0.583 296 Q N 2.526 122.373 119.800 0.078 0.000 2.322 296 Q HA 0.189 nan 4.340 nan 0.000 0.250 296 Q C -0.322 175.692 176.000 0.025 0.000 0.853 296 Q CA 0.491 56.310 55.803 0.025 0.000 0.951 296 Q CB 1.647 30.380 28.738 -0.009 0.000 1.114 296 Q HN 0.652 9.037 8.270 0.193 0.000 0.523 297 Q N -0.706 119.187 119.800 0.154 0.000 2.375 297 Q HA 0.614 nan 4.340 nan 0.000 0.271 297 Q C -2.086 174.095 176.000 0.302 0.000 1.074 297 Q CA -3.059 52.770 55.803 0.045 0.000 0.808 297 Q CB 1.903 30.544 28.738 -0.162 0.000 1.327 297 Q HN -0.647 7.838 8.270 0.358 0.000 0.441 298 P HA 0.414 nan 4.420 nan 0.000 0.282 298 P C -0.501 177.031 177.300 0.387 0.000 1.287 298 P CA -0.959 62.331 63.100 0.315 0.000 0.792 298 P CB 1.165 33.030 31.700 0.276 0.000 1.163 299 G N -2.420 106.552 108.800 0.286 0.000 2.483 299 G HA2 -0.268 nan 3.960 nan 0.000 0.521 299 G HA3 -0.268 nan 3.960 nan 0.000 0.521 299 G C -2.553 172.497 174.900 0.250 0.000 1.278 299 G CA -0.640 44.592 45.100 0.219 0.000 0.965 299 G HN 0.086 8.417 8.290 0.226 0.095 0.504 300 I N -2.077 118.576 120.570 0.139 0.000 2.396 300 I HA 0.754 nan 4.170 nan 0.000 0.292 300 I C -1.175 175.034 176.117 0.153 0.000 0.999 300 I CA -1.595 59.802 61.300 0.162 0.000 1.310 300 I CB 0.611 38.610 38.000 -0.002 0.000 1.404 300 I HN -0.077 8.173 8.210 0.067 0.000 0.496 301 Y N 4.851 125.259 120.300 0.181 0.000 2.524 301 Y HA 0.339 nan 4.550 nan 0.000 0.344 301 Y C -1.461 174.630 175.900 0.319 0.000 1.012 301 Y CA -1.728 56.529 58.100 0.262 0.000 1.068 301 Y CB 3.950 42.625 38.460 0.359 0.000 1.249 301 Y HN 0.727 9.234 8.280 0.563 0.111 0.468 302 A N 1.381 124.488 122.820 0.478 0.000 2.273 302 A HA 0.413 nan 4.320 nan 0.000 0.315 302 A C -2.563 175.340 177.584 0.531 0.000 1.256 302 A CA -1.804 50.550 52.037 0.529 0.000 0.851 302 A CB 1.557 20.827 19.000 0.450 0.000 1.172 302 A HN 0.598 8.992 8.150 0.408 0.000 0.508 303 Y N 7.631 128.186 120.300 0.426 0.000 2.367 303 Y HA 0.511 nan 4.550 nan 0.000 0.342 303 Y C -2.181 173.914 175.900 0.325 0.000 0.979 303 Y CA -0.678 57.630 58.100 0.347 0.000 1.161 303 Y CB 1.105 39.793 38.460 0.380 0.000 1.155 303 Y HN 0.405 8.976 8.280 0.677 0.115 0.503 304 V N 2.084 121.926 119.914 -0.119 0.000 3.160 304 V HA 0.650 nan 4.120 nan 0.000 0.310 304 V C -2.600 173.361 176.094 -0.222 0.000 1.181 304 V CA -3.632 58.596 62.300 -0.120 0.000 1.047 304 V CB 4.165 35.808 31.823 -0.301 0.000 1.068 304 V HN 0.900 8.967 8.190 -0.205 0.000 0.441 305 N N 0.859 119.455 118.700 -0.173 0.000 2.408 305 N HA 0.050 nan 4.740 nan 0.000 0.257 305 N C -0.058 175.323 175.510 -0.215 0.000 1.064 305 N CA -0.404 52.542 53.050 -0.173 0.000 0.952 305 N CB 0.424 38.812 38.487 -0.165 0.000 1.093 305 N HN -0.300 7.922 8.380 -0.263 0.000 0.490 306 H N 5.360 124.299 119.070 -0.218 0.000 2.606 306 H HA -0.192 nan 4.556 nan 0.000 0.283 306 H C -0.234 175.016 175.328 -0.129 0.000 1.084 306 H CA 1.091 57.027 56.048 -0.188 0.000 1.191 306 H CB -0.273 29.356 29.762 -0.221 0.000 1.289 306 H HN 0.485 8.598 8.280 -0.086 0.115 0.628 307 N N 0.898 119.556 118.700 -0.068 0.000 2.678 307 N HA 0.052 nan 4.740 nan 0.000 0.231 307 N C 0.314 175.755 175.510 -0.116 0.000 1.038 307 N CA -1.788 51.239 53.050 -0.039 0.000 0.932 307 N CB -0.520 37.944 38.487 -0.038 0.000 1.176 307 N HN -0.636 7.793 8.380 -0.120 -0.122 0.511 308 L N 3.561 124.719 121.223 -0.108 0.000 2.197 308 L HA -0.438 nan 4.340 nan 0.000 0.215 308 L C 1.523 178.392 176.870 -0.002 0.000 1.095 308 L CA 2.879 57.681 54.840 -0.063 0.000 0.764 308 L CB -0.363 41.718 42.059 0.036 0.000 0.897 308 L HN 0.001 8.191 8.230 -0.054 0.007 0.436 309 I N -1.370 119.184 120.570 -0.027 0.000 2.233 309 I HA -0.532 nan 4.170 nan 0.000 0.243 309 I C 1.977 178.046 176.117 -0.079 0.000 1.093 309 I CA 3.853 65.139 61.300 -0.024 0.000 1.380 309 I CB -0.436 37.550 38.000 -0.023 0.000 1.067 309 I HN -0.425 7.871 8.210 -0.031 -0.105 0.413 310 E N -0.512 119.615 120.200 -0.123 0.000 2.106 310 E HA -0.364 nan 4.350 nan 0.000 0.192 310 E C 2.323 178.755 176.600 -0.280 0.000 0.984 310 E CA 3.247 59.541 56.400 -0.176 0.000 0.806 310 E CB -0.271 29.330 29.700 -0.165 0.000 0.750 310 E HN -0.439 8.044 8.360 -0.105 -0.187 0.458 311 A N -0.461 122.138 122.820 -0.368 0.000 1.841 311 A HA -0.134 nan 4.320 nan 0.000 0.214 311 A C 2.142 179.321 177.584 -0.676 0.000 1.195 311 A CA 2.948 54.599 52.037 -0.644 0.000 0.611 311 A CB -0.192 18.275 19.000 -0.889 0.000 0.835 311 A HN 0.043 8.011 8.150 -0.303 0.000 0.443 312 F N -5.140 114.728 119.950 -0.136 0.000 2.749 312 F HA -0.015 nan 4.527 nan 0.000 0.300 312 F C 1.384 177.135 175.800 -0.082 0.000 1.103 312 F CA 1.849 59.791 58.000 -0.098 0.000 1.342 312 F CB 0.822 39.774 39.000 -0.079 0.000 1.098 312 F HN -0.047 8.005 8.300 -0.225 0.113 0.586 313 E N -1.546 118.671 120.200 0.029 0.000 2.332 313 E HA 0.066 nan 4.350 nan 0.000 0.202 313 E C 1.150 177.718 176.600 -0.053 0.000 0.877 313 E CA 0.782 57.183 56.400 0.000 0.000 0.979 313 E CB 1.247 30.942 29.700 -0.009 0.000 0.969 313 E HN -0.051 8.196 8.360 -0.028 0.096 0.495 314 L N -3.482 117.679 121.223 -0.103 0.000 2.509 314 L HA 0.095 nan 4.340 nan 0.000 0.222 314 L C 0.485 177.278 176.870 -0.129 0.000 1.123 314 L CA -0.004 54.756 54.840 -0.133 0.000 0.856 314 L CB 0.939 42.905 42.059 -0.154 0.000 0.985 314 L HN -0.258 7.903 8.230 -0.116 0.000 0.456 315 G N -3.141 105.554 108.800 -0.175 0.000 2.184 315 G HA2 -0.326 nan 3.960 nan 0.000 0.206 315 G HA3 -0.326 nan 3.960 nan 0.000 0.206 315 G C -0.621 174.033 174.900 -0.410 0.000 0.995 315 G CA -0.124 44.852 45.100 -0.206 0.000 0.651 315 G HN -0.697 7.481 8.290 -0.186 0.000 0.511 316 A N 1.753 124.227 122.820 -0.576 0.000 3.063 316 A HA 0.195 nan 4.320 nan 0.000 0.263 316 A C -2.444 174.510 177.584 -1.049 0.000 1.736 316 A CA -0.768 50.620 52.037 -1.082 0.000 1.408 316 A CB -1.365 17.107 19.000 -0.881 0.000 1.108 316 A HN -0.159 7.717 8.150 -0.457 0.000 0.621 317 A N 0.355 122.753 122.820 -0.704 0.000 2.427 317 A HA 0.895 nan 4.320 nan 0.000 0.298 317 A C -2.678 174.928 177.584 0.036 0.000 1.036 317 A CA -0.890 50.988 52.037 -0.265 0.000 0.701 317 A CB 3.182 21.966 19.000 -0.359 0.000 1.250 317 A HN -0.282 7.439 8.150 -0.621 0.057 0.412 318 A N 1.717 124.712 122.820 0.291 0.000 2.435 318 A HA 0.965 nan 4.320 nan 0.000 0.296 318 A C -1.919 175.801 177.584 0.228 0.000 1.147 318 A CA -1.713 50.427 52.037 0.171 0.000 0.775 318 A CB 3.068 22.207 19.000 0.232 0.000 1.340 318 A HN 0.849 9.138 8.150 0.403 0.103 0.427 319 H N -2.508 116.594 119.070 0.055 0.000 2.797 319 H HA 0.739 nan 4.556 nan 0.000 0.372 319 H C -1.775 173.509 175.328 -0.072 0.000 1.168 319 H CA -2.713 53.396 56.048 0.102 0.000 1.163 319 H CB 4.701 34.516 29.762 0.088 0.000 1.778 319 H HN 0.484 8.731 8.280 -0.054 0.000 0.551 320 F N -0.475 119.609 119.950 0.222 0.000 2.536 320 F HA 0.335 nan 4.527 nan 0.000 0.322 320 F C -1.568 174.277 175.800 0.073 0.000 1.144 320 F CA -0.999 57.036 58.000 0.059 0.000 0.924 320 F CB 3.492 42.512 39.000 0.034 0.000 1.181 320 F HN 0.735 9.256 8.300 0.521 0.091 0.438 321 K N 5.171 125.666 120.400 0.158 0.000 2.292 321 K HA 0.558 nan 4.320 nan 0.000 0.270 321 K C -1.493 175.141 176.600 0.057 0.000 1.062 321 K CA -0.735 55.623 56.287 0.119 0.000 0.916 321 K CB 0.691 33.237 32.500 0.077 0.000 1.166 321 K HN 0.868 9.159 8.250 0.069 0.000 0.458 322 V N 6.283 126.230 119.914 0.056 0.000 2.435 322 V HA 0.611 nan 4.120 nan 0.000 0.290 322 V C -0.345 175.775 176.094 0.044 0.000 1.030 322 V CA -1.676 60.587 62.300 -0.063 0.000 0.881 322 V CB 1.729 33.425 31.823 -0.211 0.000 0.983 322 V HN 0.688 8.868 8.190 0.164 0.108 0.445 323 T N 3.633 118.200 114.554 0.022 0.000 2.944 323 T HA 0.646 nan 4.350 nan 0.000 0.284 323 T C -0.739 174.001 174.700 0.066 0.000 1.010 323 T CA -2.204 59.930 62.100 0.057 0.000 1.025 323 T CB 1.860 70.755 68.868 0.046 0.000 1.079 323 T HN 0.567 8.796 8.240 -0.017 0.000 0.516 324 G N -0.999 107.852 108.800 0.085 0.000 2.346 324 G HA2 -0.120 nan 3.960 nan 0.000 0.294 324 G HA3 -0.120 nan 3.960 nan 0.000 0.294 324 G C -2.567 172.404 174.900 0.118 0.000 1.294 324 G CA -0.405 44.748 45.100 0.088 0.000 0.962 324 G HN -0.115 8.228 8.290 0.088 0.000 0.508 325 E N -0.217 120.049 120.200 0.110 0.000 2.231 325 E HA 0.179 nan 4.350 nan 0.000 0.277 325 E C -1.094 175.613 176.600 0.178 0.000 0.999 325 E CA -1.754 54.730 56.400 0.140 0.000 0.827 325 E CB 1.559 31.318 29.700 0.099 0.000 1.101 325 E HN 0.029 8.439 8.360 0.084 0.000 0.393 326 W N 2.977 124.309 121.300 0.053 0.000 2.170 326 W HA -0.128 nan 4.660 nan 0.000 0.336 326 W C -1.389 175.163 176.519 0.055 0.000 1.283 326 W CA -0.357 57.023 57.345 0.058 0.000 1.224 326 W CB 0.996 30.483 29.460 0.045 0.000 1.132 326 W HN 0.035 8.435 8.180 0.366 0.000 0.571 327 N N 6.931 125.225 118.700 -0.676 0.000 2.558 327 N HA 0.184 nan 4.740 nan 0.000 0.242 327 N C -0.320 174.972 175.510 -0.364 0.000 0.979 327 N CA -1.023 51.799 53.050 -0.381 0.000 0.931 327 N CB 0.974 39.266 38.487 -0.324 0.000 1.122 327 N HN 0.283 8.202 8.380 -1.383 -0.369 0.508 328 D N 6.553 126.975 120.400 0.037 0.000 2.348 328 D HA -0.179 nan 4.640 nan 0.000 0.216 328 D C 0.332 176.689 176.300 0.095 0.000 0.970 328 D CA 2.592 56.714 54.000 0.203 0.000 0.889 328 D CB 0.180 41.124 40.800 0.240 0.000 0.912 328 D HN 0.407 8.833 8.370 0.092 0.000 0.524 329 D N -0.770 119.642 120.400 0.021 0.000 2.162 329 D HA -0.102 nan 4.640 nan 0.000 0.203 329 D C 1.322 177.623 176.300 0.003 0.000 0.967 329 D CA 1.881 55.890 54.000 0.015 0.000 0.840 329 D CB 0.494 41.293 40.800 -0.001 0.000 0.972 329 D HN -0.391 8.161 8.370 -0.013 -0.190 0.482 330 L N -1.968 119.228 121.223 -0.045 0.000 2.131 330 L HA -0.091 nan 4.340 nan 0.000 0.206 330 L C 0.504 177.378 176.870 0.007 0.000 1.087 330 L CA 0.985 55.798 54.840 -0.045 0.000 0.767 330 L CB 1.127 43.116 42.059 -0.117 0.000 0.917 330 L HN -0.734 7.653 8.230 -0.093 -0.214 0.441 331 M N -4.528 115.096 119.600 0.040 0.000 2.414 331 M HA 0.160 nan 4.480 nan 0.000 0.287 331 M C -2.562 173.971 176.300 0.389 0.000 1.181 331 M CA 0.036 55.456 55.300 0.199 0.000 0.933 331 M CB 4.185 36.940 32.600 0.260 0.000 1.732 331 M HN -0.560 7.720 8.290 -0.018 0.000 0.486 332 T N 3.757 118.483 114.554 0.287 0.000 3.012 332 T HA 0.258 nan 4.350 nan 0.000 0.330 332 T C -0.978 173.798 174.700 0.127 0.000 1.321 332 T CA -0.152 62.096 62.100 0.247 0.000 1.067 332 T CB 1.757 70.740 68.868 0.192 0.000 1.235 332 T HN -0.079 8.284 8.240 0.205 0.000 0.479 333 S N 6.120 121.857 115.700 0.062 0.000 2.485 333 S HA 0.201 nan 4.470 nan 0.000 0.312 333 S C 1.129 175.741 174.600 0.020 0.000 1.102 333 S CA -0.754 57.458 58.200 0.019 0.000 1.066 333 S CB 0.105 63.285 63.200 -0.033 0.000 1.102 333 S HN 0.427 8.762 8.310 0.042 0.000 0.519 334 V N 6.967 126.899 119.914 0.030 0.000 2.343 334 V HA -0.168 nan 4.120 nan 0.000 0.247 334 V C 0.145 176.247 176.094 0.012 0.000 1.051 334 V CA 1.385 63.700 62.300 0.025 0.000 1.036 334 V CB 0.190 32.030 31.823 0.028 0.000 0.654 334 V HN 0.255 8.468 8.190 0.037 0.000 0.451 335 L N -0.926 120.302 121.223 0.007 0.000 2.471 335 L HA 0.187 nan 4.340 nan 0.000 0.263 335 L C -0.911 175.955 176.870 -0.007 0.000 0.985 335 L CA -0.462 54.378 54.840 0.000 0.000 0.868 335 L CB 1.725 43.785 42.059 0.002 0.000 1.203 335 L HN -0.749 7.479 8.230 0.010 0.008 0.429 336 A N 7.172 129.982 122.820 -0.016 0.000 2.466 336 A HA 0.202 nan 4.320 nan 0.000 0.238 336 A C -1.824 175.747 177.584 -0.020 0.000 1.074 336 A CA -1.394 50.629 52.037 -0.025 0.000 0.774 336 A CB -0.776 18.203 19.000 -0.035 0.000 1.015 336 A HN 0.067 8.208 8.150 -0.016 0.000 0.498 337 P HA -0.140 nan 4.420 nan 0.000 0.255 337 P C -1.526 175.763 177.300 -0.018 0.000 1.161 337 P CA 1.277 64.365 63.100 -0.020 0.000 0.768 337 P CB -0.768 30.918 31.700 -0.024 0.000 0.746 338 S N 2.656 118.348 115.700 -0.014 0.000 2.688 338 S HA 0.210 nan 4.470 nan 0.000 0.275 338 S C 0.025 174.619 174.600 -0.010 0.000 1.175 338 S CA -0.694 57.498 58.200 -0.012 0.000 0.818 338 S CB 1.241 64.434 63.200 -0.011 0.000 1.157 338 S HN -0.220 8.083 8.310 -0.012 0.000 0.482 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 8.285 8.290 -0.009 0.000 0.925