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 2ddw_1_B DATA FIRST_RESID 8 DATA SEQUENCE NDKSRALQAD IVAVQSQVVY GSVGNSIAVP AIKQNGLNVF AVPTVLLSNT DATA SEQUENCE PHYDTFYGGA IPDEWFSGYL RALQERDALR QLRAVTTGYM GTASQIKILA DATA SEQUENCE EWLTALRKDH PDLLIMVDPV IGXXXXXXXX XPDLPEAYRQ YLLPLAQGIT DATA SEQUENCE PNIFELEILT GKNCRDLDSA IAAAKSLLSD TLKWVVVTSA SGXXXNQEMQ DATA SEQUENCE VVVVTADSVN VISHSRVKTD LKGTGDLFCA QLISGLLKGK ALTDAVHRAG DATA SEQUENCE LRVLEVMRYT QQHESDELIL PPL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.516 175.510 0.010 0.000 1.280 8 N CA 0.000 53.056 53.050 0.009 0.000 0.885 8 N CB 0.000 38.495 38.487 0.013 0.000 1.341 9 D N 1.753 122.159 120.400 0.010 0.000 2.372 9 D HA 0.147 4.789 4.640 0.003 0.000 0.243 9 D C 0.601 176.909 176.300 0.013 0.000 1.121 9 D CA 0.234 54.240 54.000 0.010 0.000 0.898 9 D CB 0.747 41.552 40.800 0.009 0.000 1.202 9 D HN 0.534 nan 8.370 nan 0.000 0.428 10 K N 0.745 121.153 120.400 0.013 0.000 2.518 10 K HA 0.062 4.383 4.320 0.003 0.000 0.276 10 K C 0.371 176.982 176.600 0.018 0.000 0.974 10 K CA -0.126 56.170 56.287 0.016 0.000 0.986 10 K CB 0.191 32.700 32.500 0.014 0.000 0.901 10 K HN 0.382 nan 8.250 nan 0.000 0.497 11 S N 1.542 117.256 115.700 0.023 0.000 2.404 11 S HA 0.274 4.746 4.470 0.003 0.000 0.309 11 S C 0.343 174.960 174.600 0.029 0.000 1.076 11 S CA -0.573 57.643 58.200 0.027 0.000 1.095 11 S CB 0.066 63.286 63.200 0.034 0.000 0.972 11 S HN 0.548 nan 8.310 nan 0.000 0.484 12 R N 2.974 123.489 120.500 0.025 0.000 2.849 12 R HA 0.264 4.606 4.340 0.003 0.000 0.238 12 R C 0.419 176.738 176.300 0.032 0.000 1.403 12 R CA 0.067 56.182 56.100 0.025 0.000 1.303 12 R CB -0.209 30.102 30.300 0.019 0.000 1.191 12 R HN 0.595 nan 8.270 nan 0.000 0.533 13 A N 0.146 122.993 122.820 0.044 0.000 2.346 13 A HA 0.508 4.829 4.320 0.003 0.000 0.313 13 A C -0.238 177.403 177.584 0.095 0.000 1.140 13 A CA -0.780 51.294 52.037 0.061 0.000 0.826 13 A CB 0.875 19.907 19.000 0.052 0.000 1.332 13 A HN 0.211 nan 8.150 nan 0.000 0.457 14 L N 1.155 122.462 121.223 0.141 0.000 2.483 14 L HA 0.156 4.498 4.340 0.003 0.000 0.276 14 L C 0.220 177.296 176.870 0.342 0.000 1.213 14 L CA -0.030 54.932 54.840 0.204 0.000 0.843 14 L CB 0.194 42.407 42.059 0.258 0.000 1.107 14 L HN 0.651 nan 8.230 nan 0.000 0.487 15 Q N 1.764 121.710 119.800 0.244 0.000 2.587 15 Q HA 0.892 5.233 4.340 0.003 0.000 0.293 15 Q C -1.170 174.907 176.000 0.128 0.000 1.083 15 Q CA -0.866 55.105 55.803 0.280 0.000 0.792 15 Q CB 2.499 31.314 28.738 0.128 0.000 1.484 15 Q HN 0.702 nan 8.270 nan 0.000 0.446 16 A N 0.096 123.042 122.820 0.210 0.000 2.590 16 A HA 0.369 4.691 4.320 0.003 0.000 0.294 16 A C -0.618 177.027 177.584 0.102 0.000 1.046 16 A CA -0.515 51.540 52.037 0.030 0.000 0.684 16 A CB 0.567 19.403 19.000 -0.273 0.000 1.279 16 A HN 0.649 nan 8.150 nan 0.000 0.415 17 D N 0.318 120.738 120.400 0.033 0.000 2.194 17 D HA 0.092 4.734 4.640 0.003 0.000 0.204 17 D C 0.586 176.921 176.300 0.058 0.000 0.964 17 D CA 1.442 55.462 54.000 0.033 0.000 0.846 17 D CB 0.334 41.138 40.800 0.008 0.000 0.962 17 D HN 0.534 nan 8.370 nan 0.000 0.490 18 I N 0.082 120.698 120.570 0.077 0.000 2.957 18 I HA 0.199 4.371 4.170 0.003 0.000 0.310 18 I C -0.214 176.015 176.117 0.187 0.000 1.063 18 I CA -0.840 60.524 61.300 0.107 0.000 1.033 18 I CB 3.279 41.322 38.000 0.072 0.000 1.230 18 I HN -0.393 nan 8.210 nan 0.000 0.447 19 V N 3.494 123.530 119.914 0.202 0.000 2.724 19 V HA 0.276 4.397 4.120 0.003 0.000 0.341 19 V C 0.524 176.730 176.094 0.186 0.000 1.254 19 V CA -0.584 61.868 62.300 0.253 0.000 1.261 19 V CB 0.703 32.719 31.823 0.322 0.000 1.445 19 V HN 0.832 nan 8.190 nan 0.000 0.652 20 A N 0.824 123.731 122.820 0.145 0.000 2.624 20 A HA 0.329 4.651 4.320 0.003 0.000 0.231 20 A C -0.017 177.642 177.584 0.125 0.000 1.034 20 A CA 0.867 52.979 52.037 0.124 0.000 0.754 20 A CB 0.215 19.270 19.000 0.093 0.000 0.953 20 A HN 0.636 nan 8.150 nan 0.000 0.509 21 V N 4.468 124.466 119.914 0.139 0.000 2.532 21 V HA 0.551 4.673 4.120 0.003 0.000 0.294 21 V C 0.010 176.208 176.094 0.173 0.000 1.036 21 V CA -0.063 62.329 62.300 0.152 0.000 0.876 21 V CB 0.740 32.665 31.823 0.169 0.000 1.012 21 V HN 1.249 nan 8.190 nan 0.000 0.432 22 Q N 2.620 122.519 119.800 0.165 0.000 2.611 22 Q HA 0.498 4.840 4.340 0.003 0.000 0.365 22 Q C -0.639 175.455 176.000 0.158 0.000 0.660 22 Q CA -0.948 54.961 55.803 0.177 0.000 0.950 22 Q CB 1.050 29.889 28.738 0.168 0.000 1.130 22 Q HN 0.370 nan 8.270 nan 0.000 0.492 23 S N 0.244 116.029 115.700 0.142 0.000 2.626 23 S HA 0.286 4.757 4.470 0.003 0.000 0.257 23 S C -0.641 173.997 174.600 0.062 0.000 1.288 23 S CA -0.428 57.823 58.200 0.085 0.000 0.980 23 S CB 0.460 63.656 63.200 -0.008 0.000 0.975 23 S HN 0.452 nan 8.310 nan 0.000 0.577 24 Q N 0.813 120.640 119.800 0.045 0.000 2.487 24 Q HA 0.370 4.712 4.340 0.003 0.000 0.234 24 Q C -1.824 174.201 176.000 0.043 0.000 0.828 24 Q CA -0.427 55.401 55.803 0.041 0.000 0.907 24 Q CB 0.971 29.736 28.738 0.046 0.000 1.462 24 Q HN 0.609 nan 8.270 nan 0.000 0.442 25 V N 1.140 121.076 119.914 0.037 0.000 2.394 25 V HA 0.402 4.523 4.120 0.003 0.000 0.282 25 V C 1.265 177.395 176.094 0.061 0.000 1.031 25 V CA -0.569 61.767 62.300 0.060 0.000 0.881 25 V CB 1.122 32.989 31.823 0.074 0.000 0.982 25 V HN 0.606 nan 8.190 nan 0.000 0.451 26 V N 3.221 123.186 119.914 0.086 0.000 2.250 26 V HA -0.226 3.896 4.120 0.003 0.000 0.250 26 V C 1.005 177.148 176.094 0.082 0.000 1.060 26 V CA 2.419 64.767 62.300 0.080 0.000 1.030 26 V CB -0.740 31.142 31.823 0.098 0.000 0.643 26 V HN 0.961 nan 8.190 nan 0.000 0.445 27 Y N 0.393 120.699 120.300 0.010 0.000 2.369 27 Y HA 0.605 5.157 4.550 0.002 0.000 0.337 27 Y C 0.166 176.072 175.900 0.010 0.000 0.961 27 Y CA 0.276 58.373 58.100 -0.005 0.000 1.186 27 Y CB 0.724 39.159 38.460 -0.041 0.000 1.139 27 Y HN 0.312 nan 8.280 nan 0.000 0.494 28 G N 2.338 110.847 108.800 -0.485 0.000 2.359 28 G HA2 0.149 4.111 3.960 0.003 0.000 0.303 28 G HA3 0.149 4.111 3.960 0.003 0.000 0.303 28 G C -1.365 173.466 174.900 -0.116 0.000 1.293 28 G CA -0.554 44.401 45.100 -0.242 0.000 0.964 28 G HN 0.583 nan 8.290 nan 0.000 0.531 29 S N 0.247 115.931 115.700 -0.027 0.000 2.204 29 S HA 0.564 5.035 4.470 0.003 0.000 0.178 29 S C -0.094 174.519 174.600 0.022 0.000 1.493 29 S CA 0.145 58.339 58.200 -0.010 0.000 1.266 29 S CB 0.524 63.718 63.200 -0.010 0.000 1.232 29 S HN 1.902 nan 8.310 nan 0.000 0.406 30 V N -1.719 118.209 119.914 0.024 0.000 3.007 30 V HA 1.043 5.164 4.120 0.003 0.000 0.311 30 V C 0.491 176.601 176.094 0.027 0.000 1.120 30 V CA -0.013 62.304 62.300 0.029 0.000 0.980 30 V CB 0.737 32.570 31.823 0.017 0.000 1.033 30 V HN 0.837 nan 8.190 nan 0.000 0.429 31 G N 3.176 112.002 108.800 0.044 0.000 2.633 31 G HA2 -0.296 3.665 3.960 0.003 0.000 0.263 31 G HA3 -0.296 3.665 3.960 0.003 0.000 0.263 31 G C 0.494 175.421 174.900 0.045 0.000 1.310 31 G CA 0.648 45.782 45.100 0.056 0.000 0.914 31 G HN 1.204 nan 8.290 nan 0.000 0.569 32 N N 0.154 118.883 118.700 0.049 0.000 2.182 32 N HA -0.156 4.585 4.740 0.003 0.000 0.192 32 N C 2.439 177.958 175.510 0.015 0.000 1.007 32 N CA 1.760 54.830 53.050 0.034 0.000 0.873 32 N CB -0.549 37.959 38.487 0.036 0.000 0.998 32 N HN 0.546 nan 8.380 nan 0.000 0.436 33 S N 0.224 115.932 115.700 0.012 0.000 2.488 33 S HA -0.108 4.363 4.470 0.003 0.000 0.246 33 S C 1.590 176.182 174.600 -0.013 0.000 0.992 33 S CA 0.675 58.873 58.200 -0.004 0.000 0.963 33 S CB 0.039 63.236 63.200 -0.004 0.000 0.754 33 S HN 0.323 nan 8.310 nan 0.000 0.519 34 I N -1.098 119.471 120.570 -0.001 0.000 4.655 34 I HA 0.399 4.571 4.170 0.003 0.000 0.333 34 I C 1.528 177.644 176.117 -0.001 0.000 1.312 34 I CA 0.195 61.491 61.300 -0.005 0.000 1.270 34 I CB -0.215 37.788 38.000 0.005 0.000 1.318 34 I HN 0.061 nan 8.210 nan 0.000 0.456 35 A N 0.129 122.955 122.820 0.010 0.000 1.835 35 A HA 0.005 4.326 4.320 0.003 0.000 0.213 35 A C 2.088 179.670 177.584 -0.004 0.000 1.210 35 A CA 1.671 53.716 52.037 0.013 0.000 0.605 35 A CB -1.047 17.973 19.000 0.033 0.000 0.860 35 A HN 0.118 nan 8.150 nan 0.000 0.447 36 V N 0.964 120.875 119.914 -0.006 0.000 2.363 36 V HA -0.220 3.901 4.120 0.003 0.000 0.254 36 V C -0.343 175.729 176.094 -0.036 0.000 1.074 36 V CA 2.753 65.040 62.300 -0.022 0.000 1.069 36 V CB -1.505 30.304 31.823 -0.025 0.000 0.659 36 V HN 0.431 nan 8.190 nan 0.000 0.455 37 P HA -0.014 nan 4.420 nan 0.000 0.215 37 P C 1.777 179.048 177.300 -0.048 0.000 1.157 37 P CA 1.689 64.762 63.100 -0.045 0.000 0.856 37 P CB -0.163 31.510 31.700 -0.045 0.000 0.786 38 A N -0.164 122.632 122.820 -0.041 0.000 1.865 38 A HA -0.220 4.102 4.320 0.003 0.000 0.217 38 A C 2.188 179.745 177.584 -0.045 0.000 1.191 38 A CA 1.756 53.767 52.037 -0.044 0.000 0.623 38 A CB -1.794 17.188 19.000 -0.030 0.000 0.826 38 A HN 0.055 nan 8.150 nan 0.000 0.444 39 I N -0.902 119.645 120.570 -0.038 0.000 2.052 39 I HA -0.323 3.849 4.170 0.003 0.000 0.235 39 I C 2.467 178.555 176.117 -0.048 0.000 1.046 39 I CA 1.987 63.264 61.300 -0.039 0.000 1.308 39 I CB -0.405 37.576 38.000 -0.032 0.000 1.031 39 I HN 0.153 nan 8.210 nan 0.000 0.395 40 K N 0.758 121.127 120.400 -0.053 0.000 2.242 40 K HA -0.259 4.062 4.320 0.003 0.000 0.206 40 K C 2.041 178.608 176.600 -0.056 0.000 1.045 40 K CA 1.597 57.849 56.287 -0.059 0.000 0.930 40 K CB -0.327 32.137 32.500 -0.061 0.000 0.726 40 K HN 0.447 nan 8.250 nan 0.000 0.462 41 Q N -0.552 119.214 119.800 -0.056 0.000 2.172 41 Q HA -0.010 4.332 4.340 0.003 0.000 0.200 41 Q C 0.867 176.835 176.000 -0.054 0.000 0.964 41 Q CA 0.913 56.681 55.803 -0.058 0.000 0.855 41 Q CB 0.014 28.712 28.738 -0.066 0.000 0.918 41 Q HN 0.441 nan 8.270 nan 0.000 0.444 42 N N 0.002 118.671 118.700 -0.051 0.000 2.370 42 N HA 0.036 4.777 4.740 0.003 0.000 0.198 42 N C 0.244 175.728 175.510 -0.043 0.000 1.156 42 N CA 0.548 53.569 53.050 -0.047 0.000 0.839 42 N CB 0.762 39.220 38.487 -0.048 0.000 0.989 42 N HN 0.274 nan 8.380 nan 0.000 0.468 43 G N 1.297 110.070 108.800 -0.045 0.000 2.272 43 G HA2 -0.245 3.717 3.960 0.003 0.000 0.280 43 G HA3 -0.245 3.717 3.960 0.003 0.000 0.280 43 G C -0.610 174.263 174.900 -0.045 0.000 1.067 43 G CA -0.120 44.953 45.100 -0.044 0.000 0.902 43 G HN 0.147 nan 8.290 nan 0.000 0.500 44 L N 0.751 121.944 121.223 -0.050 0.000 2.349 44 L HA 0.470 4.812 4.340 0.003 0.000 0.278 44 L C 0.372 177.199 176.870 -0.071 0.000 0.996 44 L CA -1.218 53.591 54.840 -0.051 0.000 0.825 44 L CB 1.383 43.418 42.059 -0.040 0.000 1.243 44 L HN 0.194 nan 8.230 nan 0.000 0.412 45 N N 1.702 120.348 118.700 -0.090 0.000 2.354 45 N HA 0.538 5.280 4.740 0.003 0.000 0.246 45 N C -0.721 174.688 175.510 -0.169 0.000 1.285 45 N CA -0.149 52.810 53.050 -0.152 0.000 0.925 45 N CB 2.066 40.446 38.487 -0.177 0.000 1.174 45 N HN 0.371 nan 8.380 nan 0.000 0.478 46 V N 0.787 120.531 119.914 -0.283 0.000 3.036 46 V HA 0.358 4.479 4.120 0.003 0.000 0.280 46 V C -1.968 173.938 176.094 -0.312 0.000 1.497 46 V CA -0.739 61.432 62.300 -0.214 0.000 0.982 46 V CB 1.105 32.885 31.823 -0.072 0.000 1.171 46 V HN 0.501 nan 8.190 nan 0.000 0.444 47 F N 5.370 125.325 119.950 0.009 0.000 2.388 47 F HA 0.830 5.360 4.527 0.004 0.000 0.358 47 F C 0.708 176.504 175.800 -0.006 0.000 1.122 47 F CA 0.010 58.008 58.000 -0.003 0.000 1.056 47 F CB 1.863 40.868 39.000 0.008 0.000 1.155 47 F HN 0.731 nan 8.300 nan 0.000 0.461 48 A N 3.473 126.367 122.820 0.125 0.000 2.274 48 A HA 0.717 5.039 4.320 0.003 0.000 0.309 48 A C -0.785 176.817 177.584 0.030 0.000 1.226 48 A CA -0.603 51.478 52.037 0.073 0.000 0.853 48 A CB 0.718 19.741 19.000 0.039 0.000 1.146 48 A HN 0.542 nan 8.150 nan 0.000 0.518 49 V N 5.858 125.787 119.914 0.025 0.000 2.328 49 V HA 0.280 4.402 4.120 0.003 0.000 0.278 49 V C -2.162 173.970 176.094 0.063 0.000 1.021 49 V CA -1.515 60.767 62.300 -0.030 0.000 0.838 49 V CB 1.275 33.050 31.823 -0.078 0.000 0.999 49 V HN 0.784 nan 8.190 nan 0.000 0.447 50 P HA 0.136 nan 4.420 nan 0.000 0.270 50 P C 0.710 178.165 177.300 0.258 0.000 1.227 50 P CA 0.291 63.465 63.100 0.123 0.000 0.788 50 P CB 0.575 32.324 31.700 0.081 0.000 0.926 51 T N -3.299 111.380 114.554 0.208 0.000 3.051 51 T HA 0.350 4.702 4.350 0.003 0.000 0.254 51 T C 0.281 175.047 174.700 0.111 0.000 0.916 51 T CA 0.166 62.357 62.100 0.153 0.000 0.894 51 T CB -0.296 68.648 68.868 0.127 0.000 1.251 51 T HN 0.334 nan 8.240 nan 0.000 0.517 52 V N -1.143 118.853 119.914 0.138 0.000 3.216 52 V HA 0.888 5.009 4.120 0.003 0.000 0.302 52 V C -2.136 174.028 176.094 0.116 0.000 1.286 52 V CA -1.382 60.990 62.300 0.120 0.000 1.048 52 V CB 2.199 34.088 31.823 0.110 0.000 1.081 52 V HN 0.194 nan 8.190 nan 0.000 0.442 53 L N 2.464 123.758 121.223 0.118 0.000 2.529 53 L HA 0.692 5.034 4.340 0.003 0.000 0.258 53 L C -1.188 175.756 176.870 0.122 0.000 1.032 53 L CA 0.014 54.925 54.840 0.118 0.000 0.899 53 L CB 0.829 42.974 42.059 0.144 0.000 1.174 53 L HN 0.772 nan 8.230 nan 0.000 0.458 54 L N 2.179 123.468 121.223 0.109 0.000 2.325 54 L HA 0.493 4.835 4.340 0.003 0.000 0.278 54 L C 1.589 178.554 176.870 0.159 0.000 1.023 54 L CA -0.246 54.684 54.840 0.150 0.000 0.811 54 L CB 2.075 44.210 42.059 0.126 0.000 1.249 54 L HN 0.683 nan 8.230 nan 0.000 0.431 55 S N 1.747 117.573 115.700 0.210 0.000 2.381 55 S HA -0.165 4.307 4.470 0.003 0.000 0.230 55 S C 0.592 175.308 174.600 0.193 0.000 1.052 55 S CA 1.453 59.772 58.200 0.198 0.000 1.068 55 S CB -0.567 62.791 63.200 0.264 0.000 0.918 55 S HN 0.875 nan 8.310 nan 0.000 0.448 56 N N -0.057 118.763 118.700 0.200 0.000 3.344 56 N HA 0.237 4.979 4.740 0.003 0.000 0.296 56 N C -1.071 174.544 175.510 0.175 0.000 1.571 56 N CA -0.170 53.007 53.050 0.212 0.000 0.844 56 N CB 0.834 39.361 38.487 0.068 0.000 1.718 56 N HN 0.338 nan 8.380 nan 0.000 0.589 57 T N -2.400 112.302 114.554 0.248 0.000 2.910 57 T HA 0.322 4.673 4.350 0.003 0.000 0.293 57 T C -1.879 172.717 174.700 -0.173 0.000 1.015 57 T CA -1.148 60.949 62.100 -0.005 0.000 1.094 57 T CB 1.316 70.182 68.868 -0.004 0.000 0.968 57 T HN 0.191 nan 8.240 nan 0.000 0.521 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 0.707 177.674 177.300 -0.554 0.000 1.146 58 P CA 1.020 63.340 63.100 -1.299 0.000 0.813 58 P CB -0.125 30.714 31.700 -1.436 0.000 0.778 59 H N -1.894 117.023 119.070 -0.256 0.000 3.109 59 H HA 0.161 4.719 4.556 0.003 0.000 0.298 59 H C 0.087 175.246 175.328 -0.281 0.000 1.248 59 H CA 0.349 56.262 56.048 -0.225 0.000 1.204 59 H CB -1.296 28.311 29.762 -0.259 0.000 1.367 59 H HN 0.290 nan 8.280 nan 0.000 0.592 60 Y N -1.232 119.111 120.300 0.073 0.000 2.693 60 Y HA 0.050 4.601 4.550 0.002 0.000 0.331 60 Y C 1.499 177.459 175.900 0.100 0.000 1.092 60 Y CA -0.967 57.183 58.100 0.082 0.000 1.131 60 Y CB 1.220 39.722 38.460 0.070 0.000 1.318 60 Y HN -0.024 nan 8.280 nan 0.000 0.510 61 D N -0.204 120.374 120.400 0.298 0.000 2.144 61 D HA -0.059 4.583 4.640 0.003 0.000 0.199 61 D C -0.179 176.210 176.300 0.149 0.000 0.984 61 D CA 1.658 55.759 54.000 0.169 0.000 0.834 61 D CB 0.196 41.067 40.800 0.118 0.000 0.955 61 D HN 0.535 nan 8.370 nan 0.000 0.465 62 T N -2.344 112.317 114.554 0.178 0.000 2.932 62 T HA 0.528 4.880 4.350 0.003 0.000 0.318 62 T C -0.870 173.938 174.700 0.179 0.000 1.265 62 T CA -1.092 61.058 62.100 0.084 0.000 1.036 62 T CB 1.455 70.346 68.868 0.039 0.000 1.209 62 T HN 0.101 nan 8.240 nan 0.000 0.484 63 F N -0.253 119.572 119.950 -0.209 0.000 2.615 63 F HA 0.808 5.336 4.527 0.002 0.000 0.312 63 F C -2.282 173.290 175.800 -0.380 0.000 1.119 63 F CA -1.634 56.289 58.000 -0.129 0.000 0.979 63 F CB 0.900 39.873 39.000 -0.045 0.000 1.266 63 F HN 0.637 nan 8.300 nan 0.000 0.444 64 Y N 1.763 122.096 120.300 0.055 0.000 2.587 64 Y HA 0.908 5.460 4.550 0.002 0.000 0.337 64 Y C 0.726 176.679 175.900 0.088 0.000 1.065 64 Y CA -0.746 57.342 58.100 -0.021 0.000 1.126 64 Y CB 1.986 40.430 38.460 -0.026 0.000 1.279 64 Y HN 1.216 nan 8.280 nan 0.000 0.489 65 G N -0.693 108.219 108.800 0.186 0.000 2.434 65 G HA2 0.422 4.384 3.960 0.003 0.000 0.671 65 G HA3 0.422 4.384 3.960 0.003 0.000 0.671 65 G C -0.435 174.538 174.900 0.122 0.000 1.280 65 G CA -0.248 44.947 45.100 0.158 0.000 0.975 65 G HN 1.309 nan 8.290 nan 0.000 0.510 66 G N -1.354 107.511 108.800 0.108 0.000 3.008 66 G HA2 0.971 4.933 3.960 0.003 0.000 0.148 66 G HA3 0.971 4.933 3.960 0.003 0.000 0.148 66 G C -0.497 174.449 174.900 0.076 0.000 1.184 66 G CA 1.068 46.217 45.100 0.082 0.000 1.087 66 G HN 2.362 nan 8.290 nan 0.000 0.602 67 A N -0.223 122.619 122.820 0.035 0.000 2.393 67 A HA 0.667 4.988 4.320 0.003 0.000 0.306 67 A C -0.227 177.349 177.584 -0.013 0.000 1.050 67 A CA -0.614 51.438 52.037 0.025 0.000 0.724 67 A CB 0.931 19.930 19.000 -0.001 0.000 1.248 67 A HN 0.590 nan 8.150 nan 0.000 0.424 68 I N 2.111 122.714 120.570 0.054 0.000 2.826 68 I HA 0.028 4.199 4.170 0.003 0.000 0.295 68 I C -2.127 173.969 176.117 -0.034 0.000 1.213 68 I CA -1.197 60.175 61.300 0.120 0.000 1.436 68 I CB -0.365 37.856 38.000 0.367 0.000 1.348 68 I HN 0.327 nan 8.210 nan 0.000 0.570 69 P HA 0.063 nan 4.420 nan 0.000 0.266 69 P C 0.312 177.559 177.300 -0.088 0.000 1.215 69 P CA 0.034 62.922 63.100 -0.353 0.000 0.763 69 P CB 0.470 31.591 31.700 -0.965 0.000 0.806 70 D N 2.383 122.751 120.400 -0.053 0.000 2.268 70 D HA -0.291 4.350 4.640 0.003 0.000 0.189 70 D C 1.622 177.981 176.300 0.099 0.000 1.010 70 D CA 1.765 55.805 54.000 0.066 0.000 0.862 70 D CB -0.334 40.467 40.800 0.001 0.000 0.943 70 D HN 0.604 nan 8.370 nan 0.000 0.451 71 E N -0.649 119.561 120.200 0.017 0.000 2.070 71 E HA -0.222 4.129 4.350 0.003 0.000 0.197 71 E C 1.885 178.518 176.600 0.055 0.000 1.004 71 E CA 1.282 57.705 56.400 0.037 0.000 0.805 71 E CB -0.133 29.595 29.700 0.047 0.000 0.744 71 E HN 0.345 nan 8.360 nan 0.000 0.451 72 W N 0.325 121.464 121.300 -0.267 0.000 2.348 72 W HA -0.157 4.503 4.660 0.001 0.000 0.324 72 W C 2.281 178.279 176.519 -0.869 0.000 1.209 72 W CA 0.831 57.771 57.345 -0.675 0.000 1.275 72 W CB -1.689 27.474 29.460 -0.495 0.000 1.175 72 W HN 0.185 nan 8.180 nan 0.000 0.461 73 F N 0.993 120.836 119.950 -0.178 0.000 2.167 73 F HA -0.360 4.167 4.527 0.001 0.000 0.301 73 F C 2.534 178.301 175.800 -0.054 0.000 1.066 73 F CA 2.245 60.266 58.000 0.036 0.000 1.285 73 F CB -0.812 38.216 39.000 0.048 0.000 1.032 73 F HN -0.127 nan 8.300 nan 0.000 0.495 74 S N -0.352 115.233 115.700 -0.191 0.000 2.327 74 S HA 0.047 4.518 4.470 0.003 0.000 0.213 74 S C 2.436 176.880 174.600 -0.261 0.000 1.032 74 S CA 0.968 59.012 58.200 -0.260 0.000 0.960 74 S CB -1.190 61.958 63.200 -0.087 0.000 0.900 74 S HN 0.501 nan 8.310 nan 0.000 0.469 75 G N 0.271 108.951 108.800 -0.200 0.000 2.547 75 G HA2 -0.272 3.690 3.960 0.003 0.000 0.221 75 G HA3 -0.272 3.690 3.960 0.003 0.000 0.221 75 G C 1.244 176.071 174.900 -0.122 0.000 1.140 75 G CA 1.358 46.362 45.100 -0.160 0.000 0.760 75 G HN 0.678 nan 8.290 nan 0.000 0.583 76 Y N 0.209 120.398 120.300 -0.184 0.000 2.053 76 Y HA -0.175 4.378 4.550 0.005 0.000 0.277 76 Y C 2.929 178.606 175.900 -0.370 0.000 1.159 76 Y CA 0.705 58.664 58.100 -0.235 0.000 1.125 76 Y CB -0.307 38.022 38.460 -0.219 0.000 0.969 76 Y HN 0.107 nan 8.280 nan 0.000 0.492 77 L N -0.306 120.658 121.223 -0.432 0.000 1.943 77 L HA -0.289 4.053 4.340 0.003 0.000 0.215 77 L C 2.679 179.277 176.870 -0.453 0.000 1.074 77 L CA 1.403 55.688 54.840 -0.925 0.000 0.759 77 L CB -0.687 40.478 42.059 -1.490 0.000 0.888 77 L HN 0.188 nan 8.230 nan 0.000 0.433 78 R N 0.026 120.383 120.500 -0.238 0.000 2.140 78 R HA -0.291 4.051 4.340 0.003 0.000 0.250 78 R C 2.136 178.466 176.300 0.051 0.000 1.150 78 R CA 1.738 57.863 56.100 0.043 0.000 0.966 78 R CB -0.397 29.908 30.300 0.008 0.000 0.869 78 R HN 0.453 nan 8.270 nan 0.000 0.445 79 A N 1.332 124.138 122.820 -0.024 0.000 1.862 79 A HA -0.262 4.060 4.320 0.003 0.000 0.217 79 A C 2.164 179.741 177.584 -0.011 0.000 1.251 79 A CA 2.025 54.053 52.037 -0.015 0.000 0.673 79 A CB -1.163 17.827 19.000 -0.017 0.000 0.843 79 A HN 0.421 nan 8.150 nan 0.000 0.458 80 L N -1.049 120.139 121.223 -0.058 0.000 2.186 80 L HA -0.420 3.922 4.340 0.003 0.000 0.221 80 L C 2.930 179.789 176.870 -0.019 0.000 1.087 80 L CA 2.349 57.122 54.840 -0.112 0.000 0.794 80 L CB -0.735 41.248 42.059 -0.127 0.000 0.893 80 L HN 0.615 nan 8.230 nan 0.000 0.442 81 Q N -0.638 119.224 119.800 0.104 0.000 2.033 81 Q HA -0.178 4.163 4.340 0.003 0.000 0.196 81 Q C 2.093 178.119 176.000 0.043 0.000 0.970 81 Q CA 1.292 57.150 55.803 0.091 0.000 0.828 81 Q CB -0.068 28.760 28.738 0.150 0.000 0.895 81 Q HN 0.521 nan 8.270 nan 0.000 0.440 82 E N 0.210 120.435 120.200 0.042 0.000 2.267 82 E HA -0.167 4.185 4.350 0.003 0.000 0.197 82 E C 1.824 178.429 176.600 0.008 0.000 0.998 82 E CA 0.608 57.021 56.400 0.022 0.000 0.830 82 E CB 0.151 29.862 29.700 0.018 0.000 0.751 82 E HN 0.144 nan 8.360 nan 0.000 0.491 83 R N 0.566 121.064 120.500 -0.003 0.000 2.246 83 R HA -0.022 4.320 4.340 0.003 0.000 0.199 83 R C 0.196 176.491 176.300 -0.008 0.000 0.984 83 R CA 0.617 56.710 56.100 -0.012 0.000 1.015 83 R CB -0.310 29.969 30.300 -0.035 0.000 0.930 83 R HN 0.104 nan 8.270 nan 0.000 0.475 84 D N -0.161 120.234 120.400 -0.008 0.000 2.760 84 D HA -0.170 4.471 4.640 0.003 0.000 0.244 84 D C -0.444 175.856 176.300 -0.001 0.000 1.123 84 D CA 0.816 54.818 54.000 0.004 0.000 0.719 84 D CB -1.009 39.800 40.800 0.015 0.000 1.045 84 D HN 0.319 nan 8.370 nan 0.000 0.426 85 A N 0.724 123.514 122.820 -0.050 0.000 2.637 85 A HA 0.514 4.835 4.320 0.003 0.000 0.293 85 A C 1.382 178.944 177.584 -0.036 0.000 1.216 85 A CA -0.367 51.646 52.037 -0.040 0.000 0.956 85 A CB 0.249 19.147 19.000 -0.170 0.000 1.174 85 A HN 0.365 nan 8.150 nan 0.000 0.525 86 L N -1.757 119.448 121.223 -0.030 0.000 2.858 86 L HA 0.196 4.538 4.340 0.003 0.000 0.251 86 L C 2.042 178.853 176.870 -0.099 0.000 1.149 86 L CA -0.110 54.694 54.840 -0.061 0.000 0.955 86 L CB 0.090 42.081 42.059 -0.113 0.000 1.289 86 L HN 0.251 nan 8.230 nan 0.000 0.542 87 R N 0.382 120.873 120.500 -0.015 0.000 2.153 87 R HA -0.197 4.145 4.340 0.003 0.000 0.252 87 R C 1.835 178.120 176.300 -0.026 0.000 1.158 87 R CA 1.434 57.534 56.100 0.000 0.000 0.975 87 R CB -0.154 30.166 30.300 0.033 0.000 0.871 87 R HN 0.276 nan 8.270 nan 0.000 0.450 88 Q N -0.060 119.736 119.800 -0.006 0.000 2.360 88 Q HA 0.101 4.443 4.340 0.003 0.000 0.202 88 Q C 0.159 176.146 176.000 -0.021 0.000 0.915 88 Q CA -0.132 55.670 55.803 -0.001 0.000 0.943 88 Q CB 0.071 28.825 28.738 0.027 0.000 1.064 88 Q HN 0.179 nan 8.270 nan 0.000 0.511 89 L N 0.973 122.155 121.223 -0.069 0.000 2.492 89 L HA -0.117 4.224 4.340 0.003 0.000 0.280 89 L C 1.207 178.030 176.870 -0.079 0.000 1.240 89 L CA 1.219 56.015 54.840 -0.074 0.000 0.831 89 L CB 0.404 42.363 42.059 -0.167 0.000 1.100 89 L HN 0.035 nan 8.230 nan 0.000 0.505 90 R N 1.450 121.933 120.500 -0.028 0.000 2.729 90 R HA 0.396 4.737 4.340 0.003 0.000 0.215 90 R C -0.315 175.997 176.300 0.021 0.000 0.970 90 R CA 0.290 56.387 56.100 -0.005 0.000 1.196 90 R CB 0.452 30.759 30.300 0.011 0.000 1.670 90 R HN 0.714 nan 8.270 nan 0.000 0.575 91 A N 0.601 123.443 122.820 0.037 0.000 3.042 91 A HA 0.854 5.176 4.320 0.003 0.000 0.229 91 A C -1.213 176.424 177.584 0.087 0.000 1.185 91 A CA -0.545 51.531 52.037 0.065 0.000 0.844 91 A CB 1.806 20.852 19.000 0.077 0.000 1.403 91 A HN -0.091 nan 8.150 nan 0.000 0.555 92 V N 0.220 120.203 119.914 0.115 0.000 2.841 92 V HA 0.405 4.527 4.120 0.003 0.000 0.251 92 V C -1.040 175.145 176.094 0.152 0.000 1.757 92 V CA 0.033 62.428 62.300 0.159 0.000 0.865 92 V CB 1.474 33.412 31.823 0.192 0.000 1.254 92 V HN 1.545 nan 8.190 nan 0.000 0.483 93 T N 0.449 115.096 114.554 0.155 0.000 2.840 93 T HA 0.736 5.087 4.350 0.003 0.000 0.287 93 T C -0.010 174.788 174.700 0.164 0.000 0.991 93 T CA -0.003 62.187 62.100 0.150 0.000 0.964 93 T CB 1.668 70.615 68.868 0.132 0.000 0.954 93 T HN 1.083 nan 8.240 nan 0.000 0.438 94 T N 1.225 115.885 114.554 0.177 0.000 2.788 94 T HA 0.766 5.118 4.350 0.003 0.000 0.287 94 T C 0.678 175.493 174.700 0.191 0.000 1.007 94 T CA -0.103 62.113 62.100 0.194 0.000 1.005 94 T CB 1.038 70.038 68.868 0.221 0.000 1.012 94 T HN 1.245 nan 8.240 nan 0.000 0.530 95 G N -0.865 108.056 108.800 0.201 0.000 2.682 95 G HA2 0.438 4.400 3.960 0.003 0.000 0.303 95 G HA3 0.438 4.400 3.960 0.003 0.000 0.303 95 G C -1.400 173.640 174.900 0.234 0.000 1.341 95 G CA -1.204 44.021 45.100 0.209 0.000 0.784 95 G HN 0.897 nan 8.290 nan 0.000 0.497 96 Y N 1.509 121.876 120.300 0.111 0.000 2.954 96 Y HA 0.179 4.731 4.550 0.003 0.000 0.351 96 Y C 0.486 176.431 175.900 0.074 0.000 1.282 96 Y CA 0.479 58.635 58.100 0.092 0.000 1.614 96 Y CB 0.210 38.705 38.460 0.057 0.000 1.183 96 Y HN 0.202 nan 8.280 nan 0.000 0.566 97 M N 6.037 125.519 119.600 -0.198 0.000 2.404 97 M HA 0.238 4.720 4.480 0.003 0.000 0.338 97 M C 1.163 177.305 176.300 -0.263 0.000 1.150 97 M CA -0.029 55.181 55.300 -0.150 0.000 1.016 97 M CB 1.334 33.840 32.600 -0.157 0.000 1.672 97 M HN 0.870 nan 8.290 nan 0.000 0.448 98 G N 1.601 110.328 108.800 -0.121 0.000 2.454 98 G HA2 -0.066 3.895 3.960 0.003 0.000 0.214 98 G HA3 -0.066 3.895 3.960 0.003 0.000 0.214 98 G C 0.902 175.720 174.900 -0.137 0.000 1.217 98 G CA 1.255 46.319 45.100 -0.061 0.000 0.799 98 G HN 0.725 nan 8.290 nan 0.000 0.538 99 T N -3.026 111.407 114.554 -0.202 0.000 3.210 99 T HA 0.644 4.995 4.350 0.003 0.000 0.290 99 T C 1.278 175.861 174.700 -0.195 0.000 1.229 99 T CA 0.972 62.963 62.100 -0.182 0.000 0.920 99 T CB 1.288 70.038 68.868 -0.196 0.000 2.279 99 T HN 0.623 nan 8.240 nan 0.000 0.552 100 A N -0.345 122.364 122.820 -0.184 0.000 2.150 100 A HA 0.344 4.666 4.320 0.003 0.000 0.191 100 A C 2.255 179.710 177.584 -0.215 0.000 1.591 100 A CA 0.857 52.780 52.037 -0.189 0.000 1.142 100 A CB -0.633 18.293 19.000 -0.124 0.000 1.326 100 A HN 0.908 nan 8.150 nan 0.000 0.470 101 S N 0.492 116.079 115.700 -0.188 0.000 2.368 101 S HA -0.231 4.241 4.470 0.003 0.000 0.224 101 S C 1.873 176.385 174.600 -0.145 0.000 1.029 101 S CA 1.354 59.450 58.200 -0.173 0.000 0.988 101 S CB -0.630 62.497 63.200 -0.122 0.000 0.838 101 S HN 0.583 nan 8.310 nan 0.000 0.462 102 Q N 1.064 120.742 119.800 -0.203 0.000 2.045 102 Q HA -0.113 4.229 4.340 0.003 0.000 0.206 102 Q C 2.322 178.356 176.000 0.057 0.000 0.991 102 Q CA 1.994 57.676 55.803 -0.202 0.000 0.851 102 Q CB -0.626 27.562 28.738 -0.917 0.000 0.911 102 Q HN 0.608 nan 8.270 nan 0.000 0.418 103 I N 0.935 121.427 120.570 -0.131 0.000 2.151 103 I HA -0.345 3.826 4.170 0.003 0.000 0.243 103 I C 2.635 178.687 176.117 -0.108 0.000 1.080 103 I CA 1.424 62.649 61.300 -0.125 0.000 1.339 103 I CB -0.446 37.365 38.000 -0.315 0.000 1.039 103 I HN 0.258 nan 8.210 nan 0.000 0.409 104 K N 1.816 122.046 120.400 -0.283 0.000 2.001 104 K HA -0.225 4.097 4.320 0.003 0.000 0.214 104 K C 2.106 178.638 176.600 -0.113 0.000 1.050 104 K CA 1.936 57.940 56.287 -0.472 0.000 0.934 104 K CB -0.224 31.862 32.500 -0.690 0.000 0.718 104 K HN 0.248 nan 8.250 nan 0.000 0.443 105 I N 1.357 121.920 120.570 -0.012 0.000 2.076 105 I HA -0.309 3.862 4.170 0.003 0.000 0.237 105 I C 2.554 178.747 176.117 0.127 0.000 1.059 105 I CA 1.078 62.425 61.300 0.078 0.000 1.317 105 I CB -0.739 37.340 38.000 0.131 0.000 1.037 105 I HN 0.294 nan 8.210 nan 0.000 0.398 106 L N 1.645 122.978 121.223 0.183 0.000 2.103 106 L HA -0.259 4.082 4.340 0.003 0.000 0.215 106 L C 2.424 179.440 176.870 0.243 0.000 1.080 106 L CA 2.185 57.138 54.840 0.189 0.000 0.764 106 L CB -1.045 41.174 42.059 0.265 0.000 0.890 106 L HN 0.255 nan 8.230 nan 0.000 0.435 107 A N -0.318 122.609 122.820 0.178 0.000 1.824 107 A HA -0.228 4.094 4.320 0.003 0.000 0.215 107 A C 1.986 179.685 177.584 0.193 0.000 1.209 107 A CA 1.725 53.873 52.037 0.185 0.000 0.614 107 A CB -1.014 18.110 19.000 0.207 0.000 0.852 107 A HN 0.624 nan 8.150 nan 0.000 0.447 108 E N -1.578 118.727 120.200 0.173 0.000 2.170 108 E HA -0.370 3.982 4.350 0.003 0.000 0.229 108 E C 1.737 178.447 176.600 0.183 0.000 1.074 108 E CA 2.027 58.520 56.400 0.156 0.000 0.930 108 E CB -0.531 29.247 29.700 0.130 0.000 0.806 108 E HN 0.788 nan 8.360 nan 0.000 0.478 109 W N 1.600 122.906 121.300 0.009 0.000 2.298 109 W HA -0.259 4.402 4.660 0.001 0.000 0.328 109 W C 2.164 178.693 176.519 0.017 0.000 1.259 109 W CA 1.989 59.332 57.345 -0.004 0.000 1.251 109 W CB -0.758 28.681 29.460 -0.035 0.000 1.161 109 W HN 0.013 nan 8.180 nan 0.000 0.466 110 L N -0.211 121.145 121.223 0.221 0.000 1.997 110 L HA -0.390 3.951 4.340 0.003 0.000 0.216 110 L C 2.437 179.269 176.870 -0.062 0.000 1.074 110 L CA 2.454 57.300 54.840 0.011 0.000 0.763 110 L CB -1.566 40.573 42.059 0.133 0.000 0.890 110 L HN 0.047 nan 8.230 nan 0.000 0.434 111 T N -0.251 114.312 114.554 0.016 0.000 2.680 111 T HA -0.317 4.035 4.350 0.003 0.000 0.268 111 T C 1.870 176.534 174.700 -0.060 0.000 1.033 111 T CA 1.595 63.693 62.100 -0.003 0.000 1.152 111 T CB -0.465 68.425 68.868 0.036 0.000 0.859 111 T HN 0.529 nan 8.240 nan 0.000 0.452 112 A N 1.425 124.193 122.820 -0.088 0.000 1.835 112 A HA 0.027 4.348 4.320 0.003 0.000 0.215 112 A C 2.373 179.825 177.584 -0.219 0.000 1.199 112 A CA 1.296 53.251 52.037 -0.136 0.000 0.615 112 A CB -1.078 17.844 19.000 -0.130 0.000 0.838 112 A HN 0.444 nan 8.150 nan 0.000 0.444 113 L N -0.817 120.193 121.223 -0.355 0.000 2.034 113 L HA -0.274 4.068 4.340 0.003 0.000 0.217 113 L C 2.700 179.446 176.870 -0.206 0.000 1.077 113 L CA 2.037 56.683 54.840 -0.324 0.000 0.769 113 L CB -0.508 41.268 42.059 -0.470 0.000 0.890 113 L HN 0.484 nan 8.230 nan 0.000 0.435 114 R N 0.401 120.813 120.500 -0.147 0.000 2.417 114 R HA -0.155 4.187 4.340 0.003 0.000 0.220 114 R C 1.661 177.893 176.300 -0.113 0.000 1.128 114 R CA 0.792 56.838 56.100 -0.090 0.000 1.048 114 R CB 0.083 30.350 30.300 -0.055 0.000 0.835 114 R HN 0.420 nan 8.270 nan 0.000 0.483 115 K N -0.875 119.421 120.400 -0.174 0.000 2.335 115 K HA 0.025 4.347 4.320 0.003 0.000 0.195 115 K C 0.278 176.742 176.600 -0.227 0.000 1.058 115 K CA 0.503 56.693 56.287 -0.162 0.000 0.988 115 K CB 0.554 32.972 32.500 -0.137 0.000 0.880 115 K HN 0.171 nan 8.250 nan 0.000 0.513 116 D N -0.282 119.864 120.400 -0.423 0.000 2.407 116 D HA 0.021 4.663 4.640 0.003 0.000 0.208 116 D C 0.138 176.068 176.300 -0.616 0.000 1.083 116 D CA 0.386 54.053 54.000 -0.555 0.000 0.844 116 D CB 0.367 40.726 40.800 -0.735 0.000 0.967 116 D HN 0.173 nan 8.370 nan 0.000 0.506 117 H N -0.160 118.867 119.070 -0.071 0.000 2.379 117 H HA 0.256 4.813 4.556 0.003 0.000 0.229 117 H C -1.921 173.380 175.328 -0.046 0.000 1.423 117 H CA -1.583 54.430 56.048 -0.057 0.000 1.375 117 H CB 1.033 30.750 29.762 -0.075 0.000 1.592 117 H HN -0.069 nan 8.280 nan 0.000 0.507 118 P HA -0.113 nan 4.420 nan 0.000 0.221 118 P C 0.420 177.736 177.300 0.026 0.000 1.145 118 P CA 1.213 64.317 63.100 0.007 0.000 0.795 118 P CB 0.382 32.078 31.700 -0.006 0.000 0.775 119 D N -0.604 119.823 120.400 0.045 0.000 2.894 119 D HA 0.125 4.767 4.640 0.003 0.000 0.248 119 D C 0.113 176.441 176.300 0.047 0.000 1.291 119 D CA -0.019 54.006 54.000 0.042 0.000 0.840 119 D CB -0.028 40.796 40.800 0.040 0.000 1.044 119 D HN 0.235 nan 8.370 nan 0.000 0.484 120 L N 1.421 122.673 121.223 0.048 0.000 2.257 120 L HA 0.331 4.673 4.340 0.003 0.000 0.290 120 L C -0.402 176.492 176.870 0.040 0.000 1.044 120 L CA -0.653 54.213 54.840 0.042 0.000 0.810 120 L CB 1.452 43.539 42.059 0.046 0.000 1.193 120 L HN -0.025 nan 8.230 nan 0.000 0.425 121 L N 6.652 127.905 121.223 0.051 0.000 2.278 121 L HA 0.444 4.786 4.340 0.003 0.000 0.287 121 L C -0.605 176.304 176.870 0.064 0.000 1.072 121 L CA -0.179 54.699 54.840 0.063 0.000 0.819 121 L CB 0.658 42.776 42.059 0.098 0.000 1.176 121 L HN 0.545 nan 8.230 nan 0.000 0.435 122 I N 6.343 126.937 120.570 0.041 0.000 2.330 122 I HA 0.296 4.468 4.170 0.003 0.000 0.289 122 I C -0.087 176.049 176.117 0.032 0.000 1.001 122 I CA -0.216 61.115 61.300 0.052 0.000 1.193 122 I CB 1.642 39.670 38.000 0.046 0.000 1.345 122 I HN 0.699 nan 8.210 nan 0.000 0.461 123 M N 7.276 126.924 119.600 0.079 0.000 2.363 123 M HA 0.607 5.089 4.480 0.003 0.000 0.343 123 M C -1.472 174.888 176.300 0.100 0.000 1.165 123 M CA -0.443 54.907 55.300 0.083 0.000 1.046 123 M CB 1.690 34.393 32.600 0.172 0.000 1.648 123 M HN 0.307 nan 8.290 nan 0.000 0.452 124 V N 3.654 123.616 119.914 0.080 0.000 2.567 124 V HA 0.302 4.423 4.120 0.003 0.000 0.298 124 V C -1.105 175.056 176.094 0.113 0.000 1.047 124 V CA -0.941 61.434 62.300 0.125 0.000 0.880 124 V CB 1.712 33.620 31.823 0.142 0.000 1.009 124 V HN 0.757 nan 8.190 nan 0.000 0.429 125 D N 6.237 126.722 120.400 0.142 0.000 2.280 125 D HA 0.359 5.001 4.640 0.003 0.000 0.243 125 D C -2.317 173.999 176.300 0.028 0.000 1.129 125 D CA -1.872 52.194 54.000 0.111 0.000 0.848 125 D CB 2.563 43.456 40.800 0.156 0.000 1.107 125 D HN 0.247 nan 8.370 nan 0.000 0.471 126 P HA 0.036 nan 4.420 nan 0.000 0.238 126 P C -0.320 176.872 177.300 -0.181 0.000 1.714 126 P CA -0.213 62.659 63.100 -0.380 0.000 0.908 126 P CB 0.018 31.517 31.700 -0.335 0.000 1.893 127 V N 1.516 121.416 119.914 -0.025 0.000 2.500 127 V HA -0.088 4.034 4.120 0.003 0.000 0.267 127 V C 1.505 177.605 176.094 0.010 0.000 0.977 127 V CA 1.267 63.596 62.300 0.049 0.000 1.151 127 V CB -1.113 30.784 31.823 0.123 0.000 1.013 127 V HN 0.348 nan 8.190 nan 0.000 0.467 128 I N 2.383 122.974 120.570 0.034 0.000 3.623 128 I HA 0.552 4.723 4.170 0.003 0.000 0.253 128 I C 1.196 177.366 176.117 0.089 0.000 1.144 128 I CA 0.677 62.013 61.300 0.061 0.000 1.461 128 I CB 0.542 38.596 38.000 0.090 0.000 1.575 128 I HN 0.668 nan 8.210 nan 0.000 0.445 140 D N -0.114 120.305 120.400 0.032 0.000 2.304 140 D HA -0.240 4.402 4.640 0.003 0.000 0.162 140 D C 1.215 177.541 176.300 0.043 0.000 1.458 140 D CA 1.464 55.482 54.000 0.029 0.000 1.334 140 D CB -1.106 39.697 40.800 0.006 0.000 1.250 140 D HN 0.261 nan 8.370 nan 0.000 0.458 141 L N 0.179 121.435 121.223 0.055 0.000 2.079 141 L HA 0.010 4.351 4.340 0.003 0.000 0.210 141 L C -0.701 176.310 176.870 0.235 0.000 1.081 141 L CA 2.171 57.077 54.840 0.109 0.000 0.752 141 L CB -1.017 41.118 42.059 0.127 0.000 0.896 141 L HN 0.151 nan 8.230 nan 0.000 0.433 142 P HA -0.199 nan 4.420 nan 0.000 0.212 142 P C 1.395 178.804 177.300 0.182 0.000 1.178 142 P CA 1.650 64.846 63.100 0.160 0.000 0.915 142 P CB -0.175 31.570 31.700 0.076 0.000 0.788 143 E N 0.292 120.566 120.200 0.123 0.000 2.049 143 E HA -0.246 4.106 4.350 0.003 0.000 0.198 143 E C 2.123 178.818 176.600 0.159 0.000 1.007 143 E CA 1.947 58.415 56.400 0.114 0.000 0.809 143 E CB -1.790 27.963 29.700 0.087 0.000 0.749 143 E HN 0.177 nan 8.360 nan 0.000 0.450 144 A N 0.810 123.721 122.820 0.151 0.000 1.971 144 A HA -0.245 4.077 4.320 0.003 0.000 0.222 144 A C 2.197 179.872 177.584 0.151 0.000 1.182 144 A CA 1.930 54.063 52.037 0.161 0.000 0.649 144 A CB -1.061 17.902 19.000 -0.063 0.000 0.818 144 A HN 0.363 nan 8.150 nan 0.000 0.458 145 Y N -0.725 119.640 120.300 0.109 0.000 2.153 145 Y HA -0.119 4.434 4.550 0.004 0.000 0.289 145 Y C 2.756 178.695 175.900 0.065 0.000 1.127 145 Y CA 1.558 59.709 58.100 0.084 0.000 1.131 145 Y CB -0.235 38.253 38.460 0.048 0.000 0.995 145 Y HN 0.187 nan 8.280 nan 0.000 0.505 146 R N 0.069 120.701 120.500 0.219 0.000 2.094 146 R HA -0.266 4.076 4.340 0.003 0.000 0.239 146 R C 2.231 178.557 176.300 0.044 0.000 1.137 146 R CA 2.055 58.216 56.100 0.102 0.000 0.943 146 R CB -0.596 29.743 30.300 0.065 0.000 0.850 146 R HN 0.464 nan 8.270 nan 0.000 0.433 147 Q N -0.368 119.442 119.800 0.017 0.000 2.008 147 Q HA -0.125 4.216 4.340 0.003 0.000 0.196 147 Q C 1.780 177.635 176.000 -0.243 0.000 0.973 147 Q CA 1.440 57.150 55.803 -0.156 0.000 0.826 147 Q CB 0.074 28.656 28.738 -0.260 0.000 0.894 147 Q HN 0.361 nan 8.270 nan 0.000 0.439 148 Y N -0.671 119.640 120.300 0.019 0.000 2.230 148 Y HA -0.119 4.431 4.550 0.001 0.000 0.294 148 Y C 1.954 177.871 175.900 0.028 0.000 1.120 148 Y CA 0.348 58.456 58.100 0.014 0.000 1.129 148 Y CB 0.020 38.475 38.460 -0.008 0.000 1.040 148 Y HN 0.154 nan 8.280 nan 0.000 0.519 149 L N -0.861 120.482 121.223 0.201 0.000 2.116 149 L HA -0.030 4.311 4.340 0.003 0.000 0.200 149 L C 2.184 179.143 176.870 0.147 0.000 1.084 149 L CA 1.117 56.058 54.840 0.170 0.000 0.766 149 L CB -1.362 40.814 42.059 0.195 0.000 0.930 149 L HN 0.155 nan 8.230 nan 0.000 0.453 150 L N 0.496 121.821 121.223 0.169 0.000 2.058 150 L HA -0.242 4.100 4.340 0.003 0.000 0.226 150 L C -0.697 176.198 176.870 0.041 0.000 1.089 150 L CA 2.397 57.294 54.840 0.095 0.000 0.799 150 L CB -1.794 40.314 42.059 0.080 0.000 0.900 150 L HN 0.194 nan 8.230 nan 0.000 0.442 151 P HA -0.118 nan 4.420 nan 0.000 0.234 151 P C 1.168 178.472 177.300 0.007 0.000 1.162 151 P CA 1.231 64.334 63.100 0.004 0.000 0.759 151 P CB 0.037 31.729 31.700 -0.014 0.000 0.813 152 L N -3.026 118.210 121.223 0.023 0.000 2.694 152 L HA 0.291 4.633 4.340 0.003 0.000 0.228 152 L C 1.124 177.993 176.870 -0.000 0.000 1.048 152 L CA -0.152 54.700 54.840 0.020 0.000 0.887 152 L CB -0.627 41.463 42.059 0.052 0.000 1.265 152 L HN -0.250 nan 8.230 nan 0.000 0.492 153 A N 0.477 123.295 122.820 -0.004 0.000 2.587 153 A HA -0.127 4.194 4.320 0.003 0.000 0.233 153 A C 0.924 178.431 177.584 -0.128 0.000 1.049 153 A CA 0.505 52.510 52.037 -0.054 0.000 0.754 153 A CB 0.211 19.172 19.000 -0.065 0.000 0.977 153 A HN 0.414 nan 8.150 nan 0.000 0.509 154 Q N 0.771 120.464 119.800 -0.179 0.000 2.247 154 Q HA 0.317 4.659 4.340 0.003 0.000 0.211 154 Q C 0.392 176.035 176.000 -0.594 0.000 0.861 154 Q CA 0.693 56.351 55.803 -0.241 0.000 0.949 154 Q CB 0.442 29.112 28.738 -0.113 0.000 1.115 154 Q HN 1.089 nan 8.270 nan 0.000 0.507 155 G N 1.270 109.627 108.800 -0.737 0.000 2.655 155 G HA2 0.463 4.425 3.960 0.003 0.000 0.296 155 G HA3 0.463 4.425 3.960 0.003 0.000 0.296 155 G C -1.349 173.020 174.900 -0.886 0.000 1.485 155 G CA -0.606 43.515 45.100 -1.631 0.000 0.869 155 G HN 0.231 nan 8.290 nan 0.000 0.540 156 I N -1.707 118.472 120.570 -0.651 0.000 3.006 156 I HA 0.893 5.064 4.170 0.003 0.000 0.306 156 I C -0.397 175.837 176.117 0.195 0.000 1.250 156 I CA -1.174 60.066 61.300 -0.099 0.000 0.996 156 I CB 2.744 40.698 38.000 -0.076 0.000 1.261 156 I HN 0.560 nan 8.210 nan 0.000 0.442 157 T N 0.607 115.289 114.554 0.214 0.000 3.410 157 T HA 0.530 4.882 4.350 0.003 0.000 0.328 157 T C -2.776 172.010 174.700 0.144 0.000 1.567 157 T CA -1.278 60.978 62.100 0.260 0.000 1.626 157 T CB 0.304 69.406 68.868 0.390 0.000 0.939 157 T HN 0.569 nan 8.240 nan 0.000 0.656 158 P HA 0.381 nan 4.420 nan 0.000 0.287 158 P C -0.511 176.820 177.300 0.052 0.000 1.279 158 P CA -0.609 62.518 63.100 0.045 0.000 0.867 158 P CB 1.726 33.429 31.700 0.005 0.000 1.127 159 N N 1.395 120.125 118.700 0.051 0.000 2.593 159 N HA 0.227 4.968 4.740 0.003 0.000 0.304 159 N C 1.323 176.867 175.510 0.057 0.000 1.296 159 N CA -0.751 52.326 53.050 0.046 0.000 0.950 159 N CB 0.698 39.212 38.487 0.046 0.000 1.127 159 N HN 0.183 nan 8.380 nan 0.000 0.587 160 I N -0.879 119.727 120.570 0.061 0.000 2.163 160 I HA -0.250 3.922 4.170 0.003 0.000 0.243 160 I C 2.270 178.431 176.117 0.073 0.000 1.085 160 I CA 1.525 62.858 61.300 0.055 0.000 1.347 160 I CB -0.405 37.628 38.000 0.055 0.000 1.044 160 I HN 0.431 nan 8.210 nan 0.000 0.408 161 F N 1.822 121.762 119.950 -0.015 0.000 2.171 161 F HA -0.205 4.323 4.527 0.002 0.000 0.300 161 F C 2.429 178.216 175.800 -0.021 0.000 1.090 161 F CA 1.701 59.693 58.000 -0.015 0.000 1.293 161 F CB -0.108 38.885 39.000 -0.012 0.000 1.013 161 F HN 0.070 nan 8.300 nan 0.000 0.486 162 E N -0.394 119.894 120.200 0.147 0.000 2.158 162 E HA -0.152 4.199 4.350 0.003 0.000 0.191 162 E C 1.978 178.553 176.600 -0.043 0.000 0.982 162 E CA 0.884 57.311 56.400 0.045 0.000 0.823 162 E CB -0.239 29.494 29.700 0.056 0.000 0.766 162 E HN 0.352 nan 8.360 nan 0.000 0.468 163 L N 1.536 122.741 121.223 -0.029 0.000 2.179 163 L HA -0.071 4.271 4.340 0.003 0.000 0.208 163 L C 1.909 178.736 176.870 -0.071 0.000 1.096 163 L CA 1.550 56.366 54.840 -0.039 0.000 0.779 163 L CB -0.021 42.031 42.059 -0.012 0.000 0.922 163 L HN -0.008 nan 8.230 nan 0.000 0.443 164 E N -0.418 119.719 120.200 -0.105 0.000 2.051 164 E HA -0.220 4.131 4.350 0.003 0.000 0.192 164 E C 2.037 178.538 176.600 -0.165 0.000 0.991 164 E CA 1.344 57.660 56.400 -0.139 0.000 0.799 164 E CB -0.078 29.508 29.700 -0.191 0.000 0.748 164 E HN 0.371 nan 8.360 nan 0.000 0.449 165 I N 0.599 121.032 120.570 -0.229 0.000 2.546 165 I HA -0.142 4.030 4.170 0.003 0.000 0.255 165 I C 2.184 178.235 176.117 -0.109 0.000 1.163 165 I CA 0.677 61.860 61.300 -0.195 0.000 1.457 165 I CB -0.555 37.294 38.000 -0.252 0.000 1.092 165 I HN 0.134 nan 8.210 nan 0.000 0.434 166 L N 0.681 121.845 121.223 -0.097 0.000 2.554 166 L HA -0.043 4.299 4.340 0.003 0.000 0.226 166 L C 1.944 178.786 176.870 -0.047 0.000 1.137 166 L CA 1.435 56.235 54.840 -0.067 0.000 0.863 166 L CB -0.543 41.466 42.059 -0.083 0.000 0.985 166 L HN 0.395 nan 8.230 nan 0.000 0.451 167 T N -6.663 107.859 114.554 -0.053 0.000 2.986 167 T HA 0.313 4.664 4.350 0.003 0.000 0.264 167 T C 1.393 176.068 174.700 -0.041 0.000 0.964 167 T CA 0.384 62.460 62.100 -0.039 0.000 0.895 167 T CB 0.345 69.192 68.868 -0.035 0.000 1.163 167 T HN 0.270 nan 8.240 nan 0.000 0.517 168 G N 1.978 110.744 108.800 -0.057 0.000 2.168 168 G HA2 -0.255 3.706 3.960 0.003 0.000 0.263 168 G HA3 -0.255 3.706 3.960 0.003 0.000 0.263 168 G C -0.059 174.809 174.900 -0.053 0.000 0.977 168 G CA 0.583 45.650 45.100 -0.056 0.000 0.659 168 G HN 0.727 nan 8.290 nan 0.000 0.533 169 K N -0.161 120.208 120.400 -0.053 0.000 2.106 169 K HA 0.502 4.824 4.320 0.003 0.000 0.246 169 K C -0.169 176.399 176.600 -0.054 0.000 0.987 169 K CA -0.913 55.348 56.287 -0.044 0.000 0.904 169 K CB 0.881 33.361 32.500 -0.033 0.000 1.071 169 K HN 0.089 nan 8.250 nan 0.000 0.453 170 N N 0.735 119.410 118.700 -0.042 0.000 2.384 170 N HA 0.463 5.204 4.740 0.003 0.000 0.301 170 N C -1.571 173.922 175.510 -0.028 0.000 1.133 170 N CA -0.468 52.557 53.050 -0.042 0.000 0.853 170 N CB 1.460 39.926 38.487 -0.034 0.000 1.241 170 N HN 0.712 nan 8.380 nan 0.000 0.502 171 C N 1.919 121.205 119.300 -0.023 0.000 3.080 171 C HA 0.449 4.911 4.460 0.003 0.000 0.388 171 C C -0.214 174.772 174.990 -0.008 0.000 1.079 171 C CA -1.079 57.931 59.018 -0.014 0.000 1.289 171 C CB 0.200 27.932 27.740 -0.013 0.000 1.702 171 C HN 0.571 nan 8.230 nan 0.000 0.516 172 R N 2.228 122.725 120.500 -0.005 0.000 3.311 172 R HA 0.451 4.792 4.340 0.003 0.000 0.332 172 R C -0.211 176.088 176.300 -0.002 0.000 1.317 172 R CA 0.342 56.441 56.100 -0.002 0.000 1.192 172 R CB -0.089 30.211 30.300 -0.000 0.000 1.454 172 R HN 1.083 nan 8.270 nan 0.000 0.605 173 D N -3.539 116.860 120.400 -0.003 0.000 2.804 173 D HA 0.001 4.643 4.640 0.003 0.000 0.309 173 D C 0.522 176.820 176.300 -0.003 0.000 1.311 173 D CA -0.842 53.156 54.000 -0.003 0.000 0.765 173 D CB 0.353 41.151 40.800 -0.004 0.000 1.293 173 D HN -0.142 nan 8.370 nan 0.000 0.434 174 L N 0.111 121.331 121.223 -0.004 0.000 1.921 174 L HA -0.155 4.186 4.340 0.003 0.000 0.219 174 L C 1.436 178.306 176.870 -0.000 0.000 1.081 174 L CA 2.234 57.072 54.840 -0.003 0.000 0.771 174 L CB -0.689 41.368 42.059 -0.005 0.000 0.888 174 L HN 0.553 nan 8.230 nan 0.000 0.433 175 D N -0.302 120.098 120.400 -0.001 0.000 2.268 175 D HA -0.250 4.391 4.640 0.003 0.000 0.189 175 D C 2.048 178.348 176.300 0.000 0.000 1.010 175 D CA 2.053 56.053 54.000 0.000 0.000 0.862 175 D CB -0.561 40.239 40.800 -0.001 0.000 0.943 175 D HN 0.312 nan 8.370 nan 0.000 0.451 176 S N 1.142 116.841 115.700 -0.002 0.000 2.365 176 S HA -0.185 4.287 4.470 0.003 0.000 0.221 176 S C 2.283 176.881 174.600 -0.003 0.000 1.037 176 S CA 1.705 59.902 58.200 -0.004 0.000 1.060 176 S CB -0.616 62.580 63.200 -0.006 0.000 0.974 176 S HN 0.508 nan 8.310 nan 0.000 0.427 177 A N 1.348 124.168 122.820 -0.002 0.000 1.883 177 A HA -0.106 4.216 4.320 0.003 0.000 0.217 177 A C 2.128 179.716 177.584 0.008 0.000 1.186 177 A CA 1.523 53.561 52.037 0.001 0.000 0.624 177 A CB -0.912 18.091 19.000 0.004 0.000 0.822 177 A HN 0.474 nan 8.150 nan 0.000 0.444 178 I N -0.250 120.326 120.570 0.009 0.000 2.069 178 I HA -0.353 3.818 4.170 0.003 0.000 0.237 178 I C 3.014 179.139 176.117 0.014 0.000 1.053 178 I CA 1.353 62.663 61.300 0.015 0.000 1.311 178 I CB -0.568 37.439 38.000 0.012 0.000 1.030 178 I HN 0.371 nan 8.210 nan 0.000 0.398 179 A N 0.660 123.484 122.820 0.008 0.000 1.997 179 A HA -0.289 4.033 4.320 0.003 0.000 0.221 179 A C 2.469 180.055 177.584 0.004 0.000 1.172 179 A CA 2.305 54.346 52.037 0.006 0.000 0.645 179 A CB -0.917 18.084 19.000 0.001 0.000 0.813 179 A HN 0.541 nan 8.150 nan 0.000 0.454 180 A N -0.297 122.524 122.820 0.002 0.000 1.855 180 A HA 0.186 4.507 4.320 0.003 0.000 0.215 180 A C 2.575 180.162 177.584 0.004 0.000 1.191 180 A CA 2.200 54.235 52.037 -0.002 0.000 0.613 180 A CB -1.241 17.754 19.000 -0.008 0.000 0.829 180 A HN 1.183 nan 8.150 nan 0.000 0.442 181 A N -0.096 122.734 122.820 0.015 0.000 1.873 181 A HA -0.223 4.098 4.320 0.003 0.000 0.218 181 A C 2.096 179.695 177.584 0.024 0.000 1.193 181 A CA 2.101 54.154 52.037 0.028 0.000 0.629 181 A CB -0.499 18.531 19.000 0.050 0.000 0.826 181 A HN 0.381 nan 8.150 nan 0.000 0.447 182 K N 0.829 121.243 120.400 0.024 0.000 2.044 182 K HA -0.129 4.193 4.320 0.003 0.000 0.210 182 K C 1.781 178.386 176.600 0.010 0.000 1.049 182 K CA 1.565 57.864 56.287 0.020 0.000 0.927 182 K CB -1.057 31.453 32.500 0.017 0.000 0.713 182 K HN 0.657 nan 8.250 nan 0.000 0.443 183 S N 0.503 116.205 115.700 0.004 0.000 3.048 183 S HA 0.145 4.616 4.470 0.003 0.000 0.254 183 S C 1.068 175.664 174.600 -0.006 0.000 1.084 183 S CA 0.105 58.304 58.200 -0.002 0.000 1.195 183 S CB -0.567 62.630 63.200 -0.005 0.000 0.870 183 S HN 0.250 nan 8.310 nan 0.000 0.483 184 L N -1.141 120.079 121.223 -0.006 0.000 4.183 184 L HA 0.342 4.684 4.340 0.003 0.000 0.406 184 L C -0.041 176.817 176.870 -0.020 0.000 1.119 184 L CA -0.122 54.709 54.840 -0.014 0.000 1.467 184 L CB 0.169 42.218 42.059 -0.016 0.000 1.684 184 L HN 0.300 nan 8.230 nan 0.000 0.633 185 L N -0.176 121.041 121.223 -0.010 0.000 2.475 185 L HA 0.564 4.906 4.340 0.003 0.000 0.250 185 L C 0.760 177.621 176.870 -0.015 0.000 1.224 185 L CA 0.190 55.022 54.840 -0.012 0.000 0.821 185 L CB 0.772 42.837 42.059 0.009 0.000 1.141 185 L HN 0.265 nan 8.230 nan 0.000 0.494 186 S N -2.184 113.506 115.700 -0.016 0.000 2.721 186 S HA 0.107 4.579 4.470 0.003 0.000 0.283 186 S C -0.189 174.404 174.600 -0.012 0.000 1.220 186 S CA -0.675 57.516 58.200 -0.014 0.000 1.138 186 S CB 0.504 63.693 63.200 -0.019 0.000 1.284 186 S HN 0.545 nan 8.310 nan 0.000 0.459 187 D N 1.408 121.801 120.400 -0.012 0.000 2.347 187 D HA 0.142 4.783 4.640 0.003 0.000 0.213 187 D C 1.447 177.739 176.300 -0.013 0.000 0.985 187 D CA 1.761 55.756 54.000 -0.008 0.000 0.879 187 D CB -0.022 40.774 40.800 -0.007 0.000 0.919 187 D HN 0.696 nan 8.370 nan 0.000 0.526 188 T N -1.307 113.233 114.554 -0.024 0.000 3.114 188 T HA 0.087 4.439 4.350 0.003 0.000 0.240 188 T C 0.913 175.576 174.700 -0.062 0.000 0.983 188 T CA -0.445 61.636 62.100 -0.033 0.000 1.151 188 T CB 0.420 69.270 68.868 -0.029 0.000 0.974 188 T HN -0.078 nan 8.240 nan 0.000 0.442 189 L N 3.065 124.242 121.223 -0.076 0.000 2.456 189 L HA 0.308 4.650 4.340 0.003 0.000 0.277 189 L C 0.681 177.476 176.870 -0.125 0.000 1.124 189 L CA 0.292 55.052 54.840 -0.134 0.000 0.880 189 L CB 0.709 42.703 42.059 -0.108 0.000 1.192 189 L HN 0.106 nan 8.230 nan 0.000 0.463 190 K N 5.748 126.033 120.400 -0.192 0.000 2.168 190 K HA 0.109 4.431 4.320 0.003 0.000 0.201 190 K C 0.269 176.890 176.600 0.035 0.000 1.049 190 K CA 0.852 57.099 56.287 -0.065 0.000 0.974 190 K CB 0.359 32.877 32.500 0.030 0.000 0.792 190 K HN 0.724 nan 8.250 nan 0.000 0.463 191 W N -0.869 120.450 121.300 0.030 0.000 3.040 191 W HA 0.613 5.275 4.660 0.004 0.000 0.344 191 W C -1.056 175.485 176.519 0.037 0.000 1.201 191 W CA -0.916 56.448 57.345 0.032 0.000 1.119 191 W CB 0.871 30.352 29.460 0.036 0.000 1.478 191 W HN -0.428 nan 8.180 nan 0.000 0.586 192 V N 2.151 122.342 119.914 0.462 0.000 2.568 192 V HA 0.131 4.253 4.120 0.003 0.000 0.276 192 V C -0.492 175.827 176.094 0.375 0.000 1.002 192 V CA -0.664 61.829 62.300 0.322 0.000 0.879 192 V CB 1.165 33.064 31.823 0.128 0.000 1.040 192 V HN 0.397 nan 8.190 nan 0.000 0.457 193 V N 5.409 125.635 119.914 0.519 0.000 2.408 193 V HA 0.418 4.539 4.120 0.003 0.000 0.267 193 V C 0.229 176.452 176.094 0.216 0.000 1.047 193 V CA -0.185 62.307 62.300 0.320 0.000 0.937 193 V CB 1.587 33.608 31.823 0.329 0.000 0.999 193 V HN 0.602 nan 8.190 nan 0.000 0.472 194 V N 5.638 125.627 119.914 0.126 0.000 2.769 194 V HA 0.964 5.086 4.120 0.003 0.000 0.312 194 V C 0.028 176.137 176.094 0.025 0.000 1.058 194 V CA 0.205 62.548 62.300 0.072 0.000 0.952 194 V CB 2.468 34.322 31.823 0.053 0.000 1.019 194 V HN 1.068 nan 8.190 nan 0.000 0.445 195 T N 1.980 116.532 114.554 -0.004 0.000 2.923 195 T HA 0.730 5.082 4.350 0.003 0.000 0.311 195 T C -0.734 173.946 174.700 -0.033 0.000 1.183 195 T CA -0.391 61.680 62.100 -0.048 0.000 1.020 195 T CB 1.572 70.360 68.868 -0.133 0.000 1.165 195 T HN 1.184 nan 8.240 nan 0.000 0.482 196 S N 0.120 115.798 115.700 -0.037 0.000 2.537 196 S HA 0.743 5.215 4.470 0.003 0.000 0.270 196 S C -1.426 173.158 174.600 -0.027 0.000 1.142 196 S CA -0.412 57.774 58.200 -0.022 0.000 0.870 196 S CB 1.356 64.552 63.200 -0.007 0.000 1.112 196 S HN 1.524 nan 8.310 nan 0.000 0.466 197 A N 2.804 125.611 122.820 -0.022 0.000 2.277 197 A HA 0.705 5.027 4.320 0.003 0.000 0.318 197 A C -0.215 177.360 177.584 -0.015 0.000 1.339 197 A CA -0.463 51.561 52.037 -0.021 0.000 0.875 197 A CB 0.602 19.586 19.000 -0.027 0.000 1.158 197 A HN 0.666 nan 8.150 nan 0.000 0.514 198 S N 1.312 117.005 115.700 -0.013 0.000 2.499 198 S HA 0.741 5.213 4.470 0.003 0.000 0.279 198 S C 0.551 175.145 174.600 -0.009 0.000 1.219 198 S CA 0.072 58.266 58.200 -0.010 0.000 1.062 198 S CB 1.405 64.599 63.200 -0.009 0.000 0.978 198 S HN 1.185 nan 8.310 nan 0.000 0.489 204 Q N -0.037 119.760 119.800 -0.006 0.000 2.522 204 Q HA 0.506 4.848 4.340 0.003 0.000 0.285 204 Q C -1.538 174.463 176.000 0.001 0.000 0.982 204 Q CA -0.851 54.948 55.803 -0.006 0.000 0.805 204 Q CB 2.350 31.080 28.738 -0.013 0.000 1.457 204 Q HN 0.532 nan 8.270 nan 0.000 0.394 205 E N 1.023 121.223 120.200 -0.000 0.000 2.264 205 E HA 0.336 4.688 4.350 0.003 0.000 0.260 205 E C -0.135 176.467 176.600 0.004 0.000 0.961 205 E CA -0.819 55.585 56.400 0.007 0.000 0.834 205 E CB 1.522 31.221 29.700 -0.003 0.000 1.230 205 E HN 0.726 nan 8.360 nan 0.000 0.412 206 M N 0.726 120.337 119.600 0.018 0.000 2.435 206 M HA 0.028 4.510 4.480 0.003 0.000 0.265 206 M C -0.249 176.031 176.300 -0.033 0.000 1.104 206 M CA 0.884 56.189 55.300 0.009 0.000 1.140 206 M CB -0.221 32.436 32.600 0.095 0.000 1.372 206 M HN 0.615 nan 8.290 nan 0.000 0.456 207 Q N 1.647 121.419 119.800 -0.047 0.000 2.845 207 Q HA -0.167 4.174 4.340 0.003 0.000 0.098 207 Q C -1.030 174.934 176.000 -0.059 0.000 1.497 207 Q CA 0.429 56.197 55.803 -0.058 0.000 0.473 207 Q CB -0.848 27.866 28.738 -0.039 0.000 0.654 207 Q HN 0.187 nan 8.270 nan 0.000 0.321 208 V N 2.435 122.307 119.914 -0.070 0.000 2.962 208 V HA 0.720 4.842 4.120 0.003 0.000 0.313 208 V C -0.039 176.035 176.094 -0.033 0.000 1.099 208 V CA -0.910 61.361 62.300 -0.048 0.000 0.971 208 V CB 2.582 34.382 31.823 -0.039 0.000 1.028 208 V HN 0.449 nan 8.190 nan 0.000 0.430 209 V N 2.688 122.601 119.914 -0.002 0.000 2.623 209 V HA 0.439 4.561 4.120 0.003 0.000 0.304 209 V C -0.662 175.454 176.094 0.037 0.000 1.054 209 V CA -0.596 61.709 62.300 0.008 0.000 0.882 209 V CB 2.220 34.050 31.823 0.012 0.000 1.002 209 V HN 0.605 nan 8.190 nan 0.000 0.424 210 V N 5.467 125.397 119.914 0.026 0.000 2.304 210 V HA 0.284 4.406 4.120 0.003 0.000 0.269 210 V C 0.076 176.207 176.094 0.062 0.000 1.036 210 V CA -0.386 61.937 62.300 0.039 0.000 0.840 210 V CB 1.554 33.370 31.823 -0.012 0.000 1.036 210 V HN 0.643 nan 8.190 nan 0.000 0.466 211 V N 5.076 125.056 119.914 0.111 0.000 2.154 211 V HA 0.190 4.311 4.120 0.003 0.000 0.265 211 V C 0.991 177.175 176.094 0.150 0.000 1.293 211 V CA -0.272 62.093 62.300 0.108 0.000 1.205 211 V CB 0.456 32.337 31.823 0.095 0.000 1.306 211 V HN 0.980 nan 8.190 nan 0.000 0.479 212 T N 0.433 115.070 114.554 0.138 0.000 2.816 212 T HA 0.532 4.884 4.350 0.003 0.000 0.282 212 T C 1.478 176.240 174.700 0.104 0.000 0.993 212 T CA 0.195 62.393 62.100 0.164 0.000 0.994 212 T CB 1.827 70.772 68.868 0.129 0.000 1.025 212 T HN 0.422 nan 8.240 nan 0.000 0.529 213 A N 0.879 123.755 122.820 0.093 0.000 1.930 213 A HA 0.004 4.325 4.320 0.003 0.000 0.217 213 A C 1.750 179.362 177.584 0.046 0.000 1.175 213 A CA 1.334 53.407 52.037 0.060 0.000 0.627 213 A CB -0.619 18.412 19.000 0.050 0.000 0.815 213 A HN 0.951 nan 8.150 nan 0.000 0.443 214 D N -0.317 120.112 120.400 0.048 0.000 2.358 214 D HA 0.145 4.787 4.640 0.003 0.000 0.224 214 D C 0.193 176.511 176.300 0.031 0.000 1.123 214 D CA 0.870 54.891 54.000 0.035 0.000 0.833 214 D CB -0.108 40.711 40.800 0.033 0.000 0.946 214 D HN 0.444 nan 8.370 nan 0.000 0.505 215 S N -1.159 114.562 115.700 0.035 0.000 2.627 215 S HA 0.482 4.953 4.470 0.003 0.000 0.268 215 S C -1.334 173.283 174.600 0.029 0.000 1.130 215 S CA -0.912 57.304 58.200 0.027 0.000 0.819 215 S CB 2.095 65.308 63.200 0.022 0.000 1.100 215 S HN -0.072 nan 8.310 nan 0.000 0.465 216 V N 2.182 122.107 119.914 0.018 0.000 2.532 216 V HA 0.526 4.648 4.120 0.003 0.000 0.294 216 V C -1.115 174.981 176.094 0.003 0.000 1.036 216 V CA -0.651 61.658 62.300 0.016 0.000 0.876 216 V CB 1.470 33.302 31.823 0.014 0.000 1.012 216 V HN 0.908 nan 8.190 nan 0.000 0.432 217 N N 2.981 121.681 118.700 -0.001 0.000 2.384 217 N HA 0.761 5.503 4.740 0.003 0.000 0.301 217 N C -1.284 174.211 175.510 -0.025 0.000 1.133 217 N CA -0.531 52.509 53.050 -0.017 0.000 0.853 217 N CB 3.118 41.592 38.487 -0.022 0.000 1.241 217 N HN 0.356 nan 8.380 nan 0.000 0.502 218 V N 2.521 122.408 119.914 -0.045 0.000 2.509 218 V HA 0.389 4.511 4.120 0.003 0.000 0.289 218 V C -0.351 175.680 176.094 -0.106 0.000 1.026 218 V CA -0.581 61.683 62.300 -0.060 0.000 0.872 218 V CB 1.056 32.849 31.823 -0.049 0.000 1.017 218 V HN 0.524 nan 8.190 nan 0.000 0.436 219 I N 3.178 123.667 120.570 -0.135 0.000 2.392 219 I HA 0.679 4.850 4.170 0.003 0.000 0.295 219 I C 0.329 176.254 176.117 -0.319 0.000 0.985 219 I CA -0.058 61.091 61.300 -0.252 0.000 1.221 219 I CB 1.879 39.725 38.000 -0.255 0.000 1.366 219 I HN 0.573 nan 8.210 nan 0.000 0.467 220 S N 4.776 120.212 115.700 -0.441 0.000 2.599 220 S HA 0.669 5.141 4.470 0.003 0.000 0.294 220 S C -1.003 173.234 174.600 -0.604 0.000 1.094 220 S CA -0.448 57.521 58.200 -0.384 0.000 0.931 220 S CB 1.143 64.229 63.200 -0.191 0.000 1.093 220 S HN 0.631 nan 8.310 nan 0.000 0.488 221 H N 0.136 119.192 119.070 -0.024 0.000 3.017 221 H HA 0.445 5.002 4.556 0.003 0.000 0.346 221 H C -1.247 174.079 175.328 -0.003 0.000 1.286 221 H CA -0.647 55.399 56.048 -0.002 0.000 1.120 221 H CB 1.474 31.250 29.762 0.023 0.000 1.860 221 H HN 0.533 nan 8.280 nan 0.000 0.542 222 S N 0.856 116.648 115.700 0.153 0.000 2.433 222 S HA 0.436 4.907 4.470 0.003 0.000 0.310 222 S C -0.108 174.530 174.600 0.064 0.000 1.097 222 S CA -0.628 57.617 58.200 0.076 0.000 1.103 222 S CB 0.463 63.695 63.200 0.054 0.000 0.992 222 S HN 0.533 nan 8.310 nan 0.000 0.469 223 R N 3.560 124.086 120.500 0.043 0.000 2.787 223 R HA 0.675 5.017 4.340 0.003 0.000 0.271 223 R C -0.513 175.795 176.300 0.014 0.000 0.993 223 R CA -0.687 55.429 56.100 0.027 0.000 0.993 223 R CB 1.029 31.342 30.300 0.021 0.000 1.155 223 R HN 0.506 nan 8.270 nan 0.000 0.486 224 V N 1.710 121.630 119.914 0.010 0.000 3.441 224 V HA 0.137 4.258 4.120 0.003 0.000 0.300 224 V C 0.234 176.328 176.094 0.000 0.000 1.091 224 V CA -0.274 62.030 62.300 0.006 0.000 1.099 224 V CB 0.730 32.558 31.823 0.008 0.000 1.138 224 V HN 0.694 nan 8.190 nan 0.000 0.471 225 K N 1.600 121.998 120.400 -0.002 0.000 2.334 225 K HA 0.530 4.852 4.320 0.003 0.000 0.265 225 K C -0.485 176.110 176.600 -0.010 0.000 1.039 225 K CA -0.185 56.097 56.287 -0.008 0.000 0.920 225 K CB 0.895 33.389 32.500 -0.009 0.000 1.160 225 K HN 1.081 nan 8.250 nan 0.000 0.451 226 T N -0.414 114.131 114.554 -0.015 0.000 2.812 226 T HA 0.327 4.678 4.350 0.003 0.000 0.294 226 T C -0.458 174.222 174.700 -0.033 0.000 1.159 226 T CA -0.759 61.332 62.100 -0.016 0.000 1.008 226 T CB 1.426 70.291 68.868 -0.005 0.000 1.289 226 T HN 0.350 nan 8.240 nan 0.000 0.514 227 D N 0.656 121.033 120.400 -0.038 0.000 2.501 227 D HA 0.315 4.956 4.640 0.003 0.000 0.226 227 D C -0.132 176.131 176.300 -0.062 0.000 1.198 227 D CA -0.122 53.836 54.000 -0.069 0.000 0.830 227 D CB 0.054 40.806 40.800 -0.081 0.000 1.014 227 D HN 0.440 nan 8.370 nan 0.000 0.496 228 L N 1.133 122.339 121.223 -0.029 0.000 2.315 228 L HA 0.201 4.543 4.340 0.003 0.000 0.283 228 L C 0.670 177.535 176.870 -0.008 0.000 1.089 228 L CA -0.217 54.620 54.840 -0.005 0.000 0.833 228 L CB 0.557 42.626 42.059 0.017 0.000 1.170 228 L HN -0.393 nan 8.230 nan 0.000 0.442 229 K N 1.181 121.581 120.400 -0.001 0.000 2.209 229 K HA 0.647 4.968 4.320 0.003 0.000 0.238 229 K C 0.986 177.606 176.600 0.034 0.000 1.028 229 K CA 0.294 56.588 56.287 0.012 0.000 0.935 229 K CB 0.861 33.376 32.500 0.025 0.000 1.162 229 K HN 0.605 nan 8.250 nan 0.000 0.485 230 G N -0.885 107.941 108.800 0.044 0.000 2.225 230 G HA2 -0.360 3.602 3.960 0.003 0.000 0.254 230 G HA3 -0.360 3.602 3.960 0.003 0.000 0.254 230 G C 1.171 176.112 174.900 0.068 0.000 0.988 230 G CA 1.214 46.347 45.100 0.055 0.000 0.625 230 G HN 0.669 nan 8.290 nan 0.000 0.527 231 T N -1.178 113.411 114.554 0.058 0.000 2.653 231 T HA -0.012 4.339 4.350 0.003 0.000 0.268 231 T C 2.533 177.307 174.700 0.124 0.000 1.035 231 T CA 2.473 64.615 62.100 0.070 0.000 1.154 231 T CB -1.002 67.888 68.868 0.036 0.000 0.862 231 T HN 1.425 nan 8.240 nan 0.000 0.441 232 G N 1.464 110.331 108.800 0.113 0.000 2.434 232 G HA2 -0.168 3.794 3.960 0.003 0.000 0.214 232 G HA3 -0.168 3.794 3.960 0.003 0.000 0.214 232 G C 1.405 176.455 174.900 0.251 0.000 1.202 232 G CA 0.892 46.103 45.100 0.185 0.000 0.788 232 G HN 0.498 nan 8.290 nan 0.000 0.539 233 D N 0.281 120.781 120.400 0.167 0.000 2.170 233 D HA -0.148 4.493 4.640 0.003 0.000 0.193 233 D C 2.382 178.758 176.300 0.126 0.000 1.004 233 D CA 0.777 54.863 54.000 0.142 0.000 0.860 233 D CB -0.140 40.722 40.800 0.104 0.000 0.931 233 D HN 0.238 nan 8.370 nan 0.000 0.448 234 L N -0.037 121.259 121.223 0.121 0.000 1.948 234 L HA -0.193 4.148 4.340 0.003 0.000 0.212 234 L C 2.520 179.455 176.870 0.108 0.000 1.074 234 L CA 1.246 56.140 54.840 0.090 0.000 0.753 234 L CB -0.497 41.610 42.059 0.080 0.000 0.888 234 L HN -0.021 nan 8.230 nan 0.000 0.432 235 F N 0.443 120.409 119.950 0.027 0.000 2.063 235 F HA -0.417 4.112 4.527 0.002 0.000 0.297 235 F C 2.524 178.348 175.800 0.040 0.000 1.099 235 F CA 2.212 60.230 58.000 0.030 0.000 1.220 235 F CB -1.069 37.956 39.000 0.042 0.000 0.972 235 F HN 0.213 nan 8.300 nan 0.000 0.487 236 C N 0.749 120.038 119.300 -0.019 0.000 2.413 236 C HA -0.129 4.333 4.460 0.003 0.000 0.278 236 C C 3.212 178.128 174.990 -0.122 0.000 1.224 236 C CA 1.600 60.542 59.018 -0.128 0.000 1.732 236 C CB -1.832 25.991 27.740 0.139 0.000 2.050 236 C HN 0.754 nan 8.230 nan 0.000 0.463 237 A N -0.529 122.277 122.820 -0.024 0.000 1.927 237 A HA -0.323 3.999 4.320 0.003 0.000 0.220 237 A C 1.987 179.531 177.584 -0.068 0.000 1.185 237 A CA 2.623 54.648 52.037 -0.020 0.000 0.639 237 A CB -0.685 18.318 19.000 0.005 0.000 0.820 237 A HN 0.689 nan 8.150 nan 0.000 0.451 238 Q N -1.023 118.710 119.800 -0.113 0.000 2.008 238 Q HA -0.023 4.319 4.340 0.003 0.000 0.196 238 Q C 1.907 177.788 176.000 -0.199 0.000 0.973 238 Q CA 1.390 57.113 55.803 -0.133 0.000 0.826 238 Q CB -0.587 28.080 28.738 -0.119 0.000 0.894 238 Q HN 0.477 nan 8.270 nan 0.000 0.439 239 L N 0.330 121.329 121.223 -0.373 0.000 2.030 239 L HA -0.236 4.106 4.340 0.003 0.000 0.222 239 L C 2.150 178.897 176.870 -0.205 0.000 1.082 239 L CA 2.122 56.715 54.840 -0.413 0.000 0.785 239 L CB -1.128 40.510 42.059 -0.702 0.000 0.895 239 L HN 0.490 nan 8.230 nan 0.000 0.439 240 I N -0.960 119.532 120.570 -0.129 0.000 2.127 240 I HA -0.285 3.887 4.170 0.003 0.000 0.241 240 I C 2.473 178.565 176.117 -0.041 0.000 1.075 240 I CA 1.845 63.123 61.300 -0.037 0.000 1.334 240 I CB -0.630 37.376 38.000 0.010 0.000 1.040 240 I HN 0.378 nan 8.210 nan 0.000 0.405 241 S N 0.644 116.311 115.700 -0.055 0.000 2.392 241 S HA -0.237 4.235 4.470 0.003 0.000 0.225 241 S C 2.093 176.661 174.600 -0.052 0.000 1.041 241 S CA 1.651 59.822 58.200 -0.048 0.000 1.100 241 S CB -1.529 61.638 63.200 -0.056 0.000 1.029 241 S HN 0.688 nan 8.310 nan 0.000 0.424 242 G N 0.887 109.643 108.800 -0.074 0.000 2.549 242 G HA2 -0.178 3.784 3.960 0.003 0.000 0.222 242 G HA3 -0.178 3.784 3.960 0.003 0.000 0.222 242 G C 1.231 176.094 174.900 -0.062 0.000 1.100 242 G CA 0.797 45.854 45.100 -0.072 0.000 0.739 242 G HN 0.443 nan 8.290 nan 0.000 0.577 243 L N -1.029 120.159 121.223 -0.058 0.000 2.249 243 L HA 0.214 4.555 4.340 0.003 0.000 0.207 243 L C 2.186 179.052 176.870 -0.007 0.000 1.090 243 L CA 0.037 54.855 54.840 -0.037 0.000 0.802 243 L CB -0.013 42.031 42.059 -0.025 0.000 0.947 243 L HN 0.105 nan 8.230 nan 0.000 0.453 244 L N -0.407 120.813 121.223 -0.005 0.000 2.599 244 L HA -0.025 4.317 4.340 0.003 0.000 0.230 244 L C 1.354 178.221 176.870 -0.005 0.000 1.141 244 L CA 1.105 55.948 54.840 0.004 0.000 0.877 244 L CB -0.256 41.806 42.059 0.006 0.000 1.009 244 L HN 0.064 nan 8.230 nan 0.000 0.447 245 K N -0.543 119.848 120.400 -0.015 0.000 2.498 245 K HA 0.361 4.683 4.320 0.003 0.000 0.207 245 K C 1.181 177.772 176.600 -0.016 0.000 1.033 245 K CA 0.428 56.704 56.287 -0.018 0.000 1.138 245 K CB 0.393 32.877 32.500 -0.027 0.000 0.860 245 K HN 0.146 nan 8.250 nan 0.000 0.490 246 G N 2.117 110.911 108.800 -0.010 0.000 2.180 246 G HA2 -0.290 3.672 3.960 0.003 0.000 0.263 246 G HA3 -0.290 3.672 3.960 0.003 0.000 0.263 246 G C -0.114 174.777 174.900 -0.015 0.000 0.989 246 G CA 0.288 45.383 45.100 -0.008 0.000 0.692 246 G HN 0.172 nan 8.290 nan 0.000 0.526 247 K N 0.759 121.143 120.400 -0.026 0.000 2.339 247 K HA 0.548 4.870 4.320 0.003 0.000 0.286 247 K C 0.874 177.449 176.600 -0.041 0.000 1.050 247 K CA 0.346 56.614 56.287 -0.033 0.000 0.956 247 K CB 1.093 33.567 32.500 -0.043 0.000 0.990 247 K HN 0.653 nan 8.250 nan 0.000 0.475 248 A N 4.597 127.397 122.820 -0.033 0.000 2.567 248 A HA -0.057 4.264 4.320 0.003 0.000 0.240 248 A C 1.651 179.192 177.584 -0.071 0.000 1.053 248 A CA -0.125 51.887 52.037 -0.040 0.000 0.755 248 A CB -0.120 18.865 19.000 -0.025 0.000 0.978 248 A HN 0.947 nan 8.150 nan 0.000 0.507 249 L N 2.588 123.743 121.223 -0.113 0.000 2.091 249 L HA -0.343 3.999 4.340 0.003 0.000 0.246 249 L C 2.673 179.451 176.870 -0.154 0.000 1.105 249 L CA 2.697 57.412 54.840 -0.208 0.000 0.840 249 L CB -0.799 41.087 42.059 -0.289 0.000 0.938 249 L HN 0.933 nan 8.230 nan 0.000 0.443 250 T N -1.044 113.441 114.554 -0.114 0.000 2.684 250 T HA -0.340 4.012 4.350 0.003 0.000 0.267 250 T C 1.329 176.031 174.700 0.004 0.000 1.032 250 T CA 1.997 64.066 62.100 -0.053 0.000 1.155 250 T CB -0.587 68.262 68.868 -0.032 0.000 0.857 250 T HN 0.553 nan 8.240 nan 0.000 0.457 251 D N 0.829 121.229 120.400 0.000 0.000 2.084 251 D HA -0.028 4.614 4.640 0.003 0.000 0.194 251 D C 2.286 178.602 176.300 0.026 0.000 0.990 251 D CA 1.340 55.362 54.000 0.036 0.000 0.826 251 D CB -0.442 40.362 40.800 0.007 0.000 0.971 251 D HN 0.360 nan 8.370 nan 0.000 0.453 252 A N 0.012 122.812 122.820 -0.033 0.000 1.865 252 A HA -0.162 4.160 4.320 0.003 0.000 0.217 252 A C 2.569 180.129 177.584 -0.039 0.000 1.191 252 A CA 1.909 53.907 52.037 -0.065 0.000 0.623 252 A CB -1.099 17.830 19.000 -0.117 0.000 0.826 252 A HN 0.223 nan 8.150 nan 0.000 0.444 253 V N -0.086 119.810 119.914 -0.029 0.000 2.317 253 V HA -0.371 3.750 4.120 0.003 0.000 0.251 253 V C 2.425 178.667 176.094 0.248 0.000 1.065 253 V CA 2.553 64.901 62.300 0.081 0.000 1.049 253 V CB -1.107 30.754 31.823 0.063 0.000 0.651 253 V HN 0.849 nan 8.190 nan 0.000 0.450 254 H N 0.208 119.336 119.070 0.097 0.000 2.253 254 H HA -0.169 4.389 4.556 0.003 0.000 0.299 254 H C 2.711 178.123 175.328 0.140 0.000 1.064 254 H CA 1.913 58.062 56.048 0.168 0.000 1.264 254 H CB 0.054 29.886 29.762 0.117 0.000 1.371 254 H HN 0.264 nan 8.280 nan 0.000 0.493 255 R N 0.323 120.795 120.500 -0.046 0.000 2.168 255 R HA -0.247 4.095 4.340 0.003 0.000 0.242 255 R C 2.598 178.869 176.300 -0.049 0.000 1.123 255 R CA 1.593 57.598 56.100 -0.159 0.000 0.928 255 R CB -0.758 29.470 30.300 -0.120 0.000 0.873 255 R HN 0.438 nan 8.270 nan 0.000 0.434 256 A N 0.607 123.424 122.820 -0.005 0.000 1.986 256 A HA -0.140 4.182 4.320 0.003 0.000 0.220 256 A C 2.371 180.085 177.584 0.217 0.000 1.171 256 A CA 1.964 54.008 52.037 0.011 0.000 0.640 256 A CB -1.078 17.795 19.000 -0.211 0.000 0.811 256 A HN 0.569 nan 8.150 nan 0.000 0.451 257 G N -0.426 108.558 108.800 0.307 0.000 2.404 257 G HA2 -0.107 3.855 3.960 0.003 0.000 0.214 257 G HA3 -0.107 3.855 3.960 0.003 0.000 0.214 257 G C 1.555 176.482 174.900 0.045 0.000 1.189 257 G CA 0.857 46.136 45.100 0.299 0.000 0.789 257 G HN 0.410 nan 8.290 nan 0.000 0.533 258 L N -0.263 120.926 121.223 -0.057 0.000 1.990 258 L HA -0.143 4.198 4.340 0.003 0.000 0.213 258 L C 3.135 179.953 176.870 -0.087 0.000 1.072 258 L CA 1.157 55.892 54.840 -0.174 0.000 0.755 258 L CB -0.278 41.647 42.059 -0.223 0.000 0.889 258 L HN 0.081 nan 8.230 nan 0.000 0.432 259 R N -0.141 120.330 120.500 -0.048 0.000 2.112 259 R HA -0.182 4.159 4.340 0.003 0.000 0.242 259 R C 2.110 178.410 176.300 -0.001 0.000 1.137 259 R CA 1.770 57.853 56.100 -0.028 0.000 0.944 259 R CB -1.148 29.139 30.300 -0.022 0.000 0.857 259 R HN 0.255 nan 8.270 nan 0.000 0.435 260 V N 1.282 121.220 119.914 0.041 0.000 2.380 260 V HA -0.275 3.847 4.120 0.003 0.000 0.251 260 V C 2.439 178.546 176.094 0.021 0.000 1.063 260 V CA 1.808 64.141 62.300 0.054 0.000 1.055 260 V CB -0.490 31.392 31.823 0.099 0.000 0.657 260 V HN 0.176 nan 8.190 nan 0.000 0.455 261 L N -0.114 121.105 121.223 -0.007 0.000 2.044 261 L HA -0.141 4.200 4.340 0.003 0.000 0.205 261 L C 2.571 179.442 176.870 0.001 0.000 1.075 261 L CA 2.093 56.924 54.840 -0.014 0.000 0.747 261 L CB -0.780 41.247 42.059 -0.053 0.000 0.903 261 L HN 0.421 nan 8.230 nan 0.000 0.435 262 E N 0.420 120.615 120.200 -0.008 0.000 2.049 262 E HA -0.243 4.109 4.350 0.003 0.000 0.198 262 E C 2.158 178.784 176.600 0.044 0.000 1.007 262 E CA 2.252 58.658 56.400 0.010 0.000 0.809 262 E CB -0.106 29.585 29.700 -0.014 0.000 0.749 262 E HN 0.232 nan 8.360 nan 0.000 0.450 263 V N 1.031 120.959 119.914 0.023 0.000 2.343 263 V HA -0.293 3.828 4.120 0.003 0.000 0.247 263 V C 2.540 178.684 176.094 0.082 0.000 1.051 263 V CA 2.215 64.535 62.300 0.034 0.000 1.036 263 V CB -0.509 31.311 31.823 -0.005 0.000 0.654 263 V HN 0.378 nan 8.190 nan 0.000 0.451 264 M N -0.741 118.892 119.600 0.056 0.000 2.117 264 M HA -0.156 4.325 4.480 0.003 0.000 0.262 264 M C 2.416 178.752 176.300 0.059 0.000 1.065 264 M CA 1.848 57.180 55.300 0.053 0.000 1.114 264 M CB -0.484 32.136 32.600 0.033 0.000 1.361 264 M HN 0.210 nan 8.290 nan 0.000 0.408 265 R N -0.617 119.918 120.500 0.058 0.000 2.082 265 R HA -0.196 4.146 4.340 0.003 0.000 0.234 265 R C 2.219 178.554 176.300 0.058 0.000 1.136 265 R CA 2.053 58.182 56.100 0.049 0.000 0.935 265 R CB -1.012 29.315 30.300 0.045 0.000 0.842 265 R HN 0.322 nan 8.270 nan 0.000 0.430 266 Y N 1.993 122.282 120.300 -0.018 0.000 2.096 266 Y HA -0.335 4.217 4.550 0.003 0.000 0.278 266 Y C 2.334 178.198 175.900 -0.059 0.000 1.192 266 Y CA 2.317 60.389 58.100 -0.047 0.000 1.143 266 Y CB -0.428 37.971 38.460 -0.100 0.000 0.963 266 Y HN 0.025 nan 8.280 nan 0.000 0.505 267 T N -0.208 114.411 114.554 0.107 0.000 2.821 267 T HA -0.206 4.145 4.350 0.003 0.000 0.267 267 T C 1.628 176.345 174.700 0.028 0.000 1.046 267 T CA 1.389 63.525 62.100 0.060 0.000 1.139 267 T CB -0.262 68.657 68.868 0.085 0.000 0.871 267 T HN 0.285 nan 8.240 nan 0.000 0.454 268 Q N 1.157 120.972 119.800 0.024 0.000 2.014 268 Q HA -0.160 4.182 4.340 0.003 0.000 0.207 268 Q C 2.968 178.973 176.000 0.009 0.000 0.993 268 Q CA 2.675 58.489 55.803 0.018 0.000 0.850 268 Q CB -1.000 27.746 28.738 0.014 0.000 0.916 268 Q HN 0.716 nan 8.270 nan 0.000 0.417 269 Q N 0.053 119.846 119.800 -0.013 0.000 2.014 269 Q HA -0.246 4.096 4.340 0.003 0.000 0.207 269 Q C 1.879 177.880 176.000 0.002 0.000 0.993 269 Q CA 2.305 58.097 55.803 -0.018 0.000 0.850 269 Q CB -1.582 27.129 28.738 -0.044 0.000 0.916 269 Q HN 0.701 nan 8.270 nan 0.000 0.417 270 H N 0.461 119.414 119.070 -0.194 0.000 2.568 270 H HA 0.215 4.773 4.556 0.003 0.000 0.281 270 H C -0.029 175.266 175.328 -0.054 0.000 1.028 270 H CA 0.679 56.647 56.048 -0.133 0.000 1.199 270 H CB -0.250 29.424 29.762 -0.146 0.000 1.352 270 H HN 0.812 nan 8.280 nan 0.000 0.605 271 E N 0.030 120.269 120.200 0.065 0.000 2.210 271 E HA -0.199 4.153 4.350 0.003 0.000 0.201 271 E C -0.462 176.182 176.600 0.072 0.000 1.339 271 E CA 0.472 56.902 56.400 0.049 0.000 0.699 271 E CB -1.038 28.676 29.700 0.023 0.000 1.126 271 E HN 0.266 nan 8.360 nan 0.000 0.355 272 S N -0.060 115.693 115.700 0.088 0.000 2.525 272 S HA 0.188 4.660 4.470 0.003 0.000 0.290 272 S C 0.563 175.224 174.600 0.101 0.000 1.152 272 S CA -0.849 57.412 58.200 0.101 0.000 1.072 272 S CB 1.092 64.355 63.200 0.105 0.000 1.027 272 S HN 0.217 nan 8.310 nan 0.000 0.500 273 D N 2.184 122.663 120.400 0.133 0.000 2.340 273 D HA 0.179 4.821 4.640 0.003 0.000 0.220 273 D C 0.124 176.529 176.300 0.175 0.000 1.039 273 D CA 0.519 54.609 54.000 0.150 0.000 0.866 273 D CB 0.448 41.365 40.800 0.195 0.000 0.913 273 D HN 0.521 nan 8.370 nan 0.000 0.523 274 E N -0.521 119.769 120.200 0.150 0.000 2.392 274 E HA 0.419 4.771 4.350 0.003 0.000 0.269 274 E C -0.764 175.877 176.600 0.069 0.000 0.924 274 E CA -0.698 55.774 56.400 0.121 0.000 0.784 274 E CB 1.989 31.742 29.700 0.088 0.000 1.292 274 E HN -0.142 nan 8.360 nan 0.000 0.447 275 L N 2.066 123.317 121.223 0.046 0.000 2.464 275 L HA 0.367 4.709 4.340 0.003 0.000 0.264 275 L C -0.123 176.759 176.870 0.020 0.000 1.199 275 L CA 0.104 54.965 54.840 0.036 0.000 0.818 275 L CB 0.331 42.406 42.059 0.026 0.000 1.102 275 L HN 0.467 nan 8.230 nan 0.000 0.473 276 I N 2.819 123.407 120.570 0.029 0.000 2.560 276 I HA 0.204 4.376 4.170 0.003 0.000 0.283 276 I C -0.553 175.514 176.117 -0.083 0.000 1.115 276 I CA -0.370 60.934 61.300 0.007 0.000 1.066 276 I CB 1.611 39.656 38.000 0.075 0.000 1.221 276 I HN 0.395 nan 8.210 nan 0.000 0.450 277 L N 7.379 128.526 121.223 -0.126 0.000 2.513 277 L HA 0.146 4.488 4.340 0.003 0.000 0.272 277 L C -1.880 174.773 176.870 -0.363 0.000 1.187 277 L CA -0.811 53.910 54.840 -0.199 0.000 0.895 277 L CB 0.218 42.197 42.059 -0.134 0.000 1.147 277 L HN 0.317 nan 8.230 nan 0.000 0.483 278 P HA 0.433 nan 4.420 nan 0.000 0.346 278 P C -2.565 174.537 177.300 -0.330 0.000 1.306 278 P CA -0.890 61.796 63.100 -0.691 0.000 0.778 278 P CB -0.184 30.992 31.700 -0.873 0.000 1.710 279 P HA 0.105 nan 4.420 nan 0.000 0.279 279 P C -1.290 175.936 177.300 -0.122 0.000 1.282 279 P CA -0.423 62.591 63.100 -0.143 0.000 0.788 279 P CB 0.449 32.090 31.700 -0.099 0.000 1.139 280 L N 0.000 121.170 121.223 -0.089 0.000 2.949 280 L HA 0.000 4.342 4.340 0.003 0.000 0.249 280 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 280 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502