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 3bdm_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.518 177.584 -0.110 0.000 1.274 6 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 6 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 7 G N -1.139 107.501 108.800 -0.266 0.000 2.956 7 G HA2 0.191 4.151 3.960 -0.000 0.000 0.207 7 G HA3 0.191 4.151 3.960 -0.000 0.000 0.207 7 G C 0.658 175.401 174.900 -0.262 0.000 1.162 7 G CA 0.940 45.893 45.100 -0.244 0.000 0.796 7 G HN 0.429 nan 8.290 nan 0.000 0.527 8 Y N 1.106 121.320 120.300 -0.143 0.000 2.471 8 Y HA 0.060 4.610 4.550 -0.000 0.000 0.286 8 Y C 1.796 177.674 175.900 -0.037 0.000 1.188 8 Y CA -0.674 57.292 58.100 -0.223 0.000 1.286 8 Y CB 0.218 38.582 38.460 -0.161 0.000 1.072 8 Y HN 0.366 nan 8.280 nan 0.000 0.517 9 D N -0.526 119.966 120.400 0.153 0.000 2.338 9 D HA -0.072 4.568 4.640 -0.000 0.000 0.239 9 D C 1.008 177.449 176.300 0.234 0.000 1.095 9 D CA 0.347 54.451 54.000 0.173 0.000 0.888 9 D CB 0.006 40.904 40.800 0.163 0.000 0.899 9 D HN 0.313 nan 8.370 nan 0.000 0.525 10 R N -0.807 119.846 120.500 0.256 0.000 2.535 10 R HA 0.206 4.546 4.340 -0.000 0.000 0.323 10 R C 0.875 177.457 176.300 0.469 0.000 0.979 10 R CA -0.205 56.085 56.100 0.316 0.000 1.120 10 R CB 0.359 30.807 30.300 0.246 0.000 1.306 10 R HN 0.403 nan 8.270 nan 0.000 0.540 11 H N -0.095 119.073 119.070 0.164 0.000 2.800 11 H HA 0.232 4.788 4.556 -0.000 0.000 0.257 11 H C 0.957 176.325 175.328 0.067 0.000 0.967 11 H CA 0.080 56.204 56.048 0.126 0.000 1.192 11 H CB 1.107 30.942 29.762 0.120 0.000 1.441 11 H HN 0.052 nan 8.280 nan 0.000 0.461 12 I N -0.528 120.155 120.570 0.188 0.000 3.170 12 I HA 0.429 4.599 4.170 -0.000 0.000 0.312 12 I C 0.773 176.921 176.117 0.052 0.000 1.085 12 I CA -0.943 60.413 61.300 0.093 0.000 0.999 12 I CB 2.102 40.145 38.000 0.073 0.000 1.233 12 I HN -0.092 nan 8.210 nan 0.000 0.467 13 T N -1.035 113.524 114.554 0.009 0.000 3.367 13 T HA 0.415 4.765 4.350 -0.000 0.000 0.330 13 T C 0.638 175.263 174.700 -0.124 0.000 1.269 13 T CA 0.715 62.784 62.100 -0.052 0.000 0.912 13 T CB 0.303 69.140 68.868 -0.052 0.000 2.087 13 T HN 0.941 nan 8.240 nan 0.000 0.562 14 E N -0.237 119.973 120.200 0.016 0.000 3.966 14 E HA -0.234 4.116 4.350 -0.000 0.000 0.204 14 E C -0.844 175.770 176.600 0.023 0.000 1.215 14 E CA 1.936 58.341 56.400 0.008 0.000 2.203 14 E CB -1.056 28.638 29.700 -0.009 0.000 1.837 14 E HN 0.554 nan 8.360 nan 0.000 0.327 15 F N -1.347 118.611 119.950 0.014 0.000 2.628 15 F HA 0.242 4.769 4.527 -0.000 0.000 0.309 15 F C 0.814 176.617 175.800 0.006 0.000 1.108 15 F CA 0.085 58.080 58.000 -0.010 0.000 0.971 15 F CB 1.727 40.722 39.000 -0.009 0.000 1.279 15 F HN 0.191 nan 8.300 nan 0.000 0.441 16 S N 1.103 116.930 115.700 0.212 0.000 2.541 16 S HA 0.130 4.600 4.470 -0.000 0.000 0.219 16 S C 1.345 176.015 174.600 0.116 0.000 1.025 16 S CA 0.281 58.574 58.200 0.155 0.000 0.917 16 S CB -0.072 63.204 63.200 0.126 0.000 0.859 16 S HN 0.624 nan 8.310 nan 0.000 0.584 17 K N 2.193 122.592 120.400 -0.001 0.000 2.305 17 K HA 0.137 4.457 4.320 -0.000 0.000 0.199 17 K C 1.029 177.640 176.600 0.018 0.000 1.047 17 K CA 0.655 56.948 56.287 0.010 0.000 0.976 17 K CB -0.169 32.333 32.500 0.004 0.000 0.765 17 K HN 0.588 nan 8.250 nan 0.000 0.474 18 S N 1.433 117.134 115.700 0.003 0.000 3.319 18 S HA -0.208 4.262 4.470 -0.000 0.000 0.183 18 S C 1.041 175.647 174.600 0.011 0.000 0.374 18 S CA 0.444 58.617 58.200 -0.045 0.000 1.366 18 S CB -2.241 60.855 63.200 -0.174 0.000 0.664 18 S HN 0.526 nan 8.310 nan 0.000 0.243 19 G N 0.756 109.542 108.800 -0.023 0.000 2.485 19 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.320 19 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.320 19 G C 0.262 175.227 174.900 0.109 0.000 0.882 19 G CA 1.083 46.160 45.100 -0.039 0.000 0.878 19 G HN 0.852 nan 8.290 nan 0.000 0.509 20 R N -1.565 118.953 120.500 0.030 0.000 2.832 20 R HA 0.715 5.055 4.340 -0.000 0.000 0.271 20 R C -0.157 176.020 176.300 -0.204 0.000 0.996 20 R CA -1.013 55.005 56.100 -0.136 0.000 0.977 20 R CB 1.358 31.419 30.300 -0.399 0.000 1.168 20 R HN 0.115 nan 8.270 nan 0.000 0.482 21 L N 3.010 124.083 121.223 -0.250 0.000 2.387 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.259 21 L C 0.107 176.816 176.870 -0.268 0.000 1.050 21 L CA -0.453 54.249 54.840 -0.230 0.000 0.922 21 L CB 0.592 42.549 42.059 -0.170 0.000 1.280 21 L HN 0.683 nan 8.230 nan 0.000 0.449 22 Y N 0.325 120.515 120.300 -0.183 0.000 2.114 22 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 22 Y C 2.493 177.998 175.900 -0.659 0.000 1.165 22 Y CA 1.418 59.238 58.100 -0.467 0.000 1.148 22 Y CB -0.106 38.035 38.460 -0.532 0.000 0.972 22 Y HN 0.563 nan 8.280 nan 0.000 0.504 23 Q N -0.303 119.362 119.800 -0.225 0.000 2.181 23 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 23 Q C 2.524 178.522 176.000 -0.004 0.000 0.980 23 Q CA 1.437 57.173 55.803 -0.111 0.000 0.862 23 Q CB -0.752 27.982 28.738 -0.006 0.000 0.905 23 Q HN 0.415 nan 8.270 nan 0.000 0.429 24 V N 1.078 120.998 119.914 0.011 0.000 2.358 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 24 V C 2.085 178.357 176.094 0.296 0.000 1.047 24 V CA 1.724 64.103 62.300 0.131 0.000 1.035 24 V CB -0.411 31.490 31.823 0.130 0.000 0.658 24 V HN 0.385 nan 8.190 nan 0.000 0.452 25 E N -0.624 119.686 120.200 0.182 0.000 2.047 25 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 25 E C 2.230 179.087 176.600 0.429 0.000 0.987 25 E CA 1.487 58.043 56.400 0.260 0.000 0.799 25 E CB -0.224 29.559 29.700 0.140 0.000 0.752 25 E HN 0.614 nan 8.360 nan 0.000 0.449 26 Y N 0.495 120.921 120.300 0.210 0.000 2.333 26 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 26 Y C 2.298 178.282 175.900 0.140 0.000 1.144 26 Y CA 0.478 58.671 58.100 0.155 0.000 1.228 26 Y CB -1.070 37.460 38.460 0.118 0.000 0.985 26 Y HN 0.046 nan 8.280 nan 0.000 0.542 27 A N -0.370 122.627 122.820 0.295 0.000 1.898 27 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 27 A C 2.077 179.749 177.584 0.147 0.000 1.181 27 A CA 1.056 53.186 52.037 0.154 0.000 0.620 27 A CB -1.286 17.753 19.000 0.065 0.000 0.819 27 A HN 0.306 nan 8.150 nan 0.000 0.442 28 F N 0.153 120.167 119.950 0.107 0.000 2.154 28 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 28 F C 2.315 178.164 175.800 0.083 0.000 1.087 28 F CA 2.029 60.082 58.000 0.089 0.000 1.274 28 F CB -0.092 38.961 39.000 0.088 0.000 1.009 28 F HN 0.065 nan 8.300 nan 0.000 0.485 29 K N 0.341 120.924 120.400 0.304 0.000 2.103 29 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 29 K C 2.087 178.758 176.600 0.118 0.000 1.048 29 K CA 1.226 57.623 56.287 0.183 0.000 0.930 29 K CB -0.791 31.799 32.500 0.150 0.000 0.716 29 K HN 0.180 nan 8.250 nan 0.000 0.444 30 A N -0.060 122.824 122.820 0.107 0.000 2.121 30 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 30 A C 2.082 179.697 177.584 0.051 0.000 1.154 30 A CA 2.009 54.084 52.037 0.063 0.000 0.679 30 A CB -1.083 17.948 19.000 0.052 0.000 0.795 30 A HN 0.545 nan 8.150 nan 0.000 0.458 31 T N -1.610 112.979 114.554 0.058 0.000 2.833 31 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 31 T C 1.380 176.102 174.700 0.037 0.000 1.054 31 T CA 1.537 63.660 62.100 0.039 0.000 1.135 31 T CB -0.531 68.357 68.868 0.032 0.000 0.869 31 T HN 0.395 nan 8.240 nan 0.000 0.466 32 N N 1.238 119.968 118.700 0.049 0.000 2.461 32 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 32 N C 1.254 176.771 175.510 0.011 0.000 1.134 32 N CA 0.138 53.204 53.050 0.028 0.000 0.878 32 N CB -0.314 38.197 38.487 0.040 0.000 0.972 32 N HN 0.631 nan 8.380 nan 0.000 0.456 33 Q N 0.978 120.789 119.800 0.018 0.000 2.442 33 Q HA -0.021 4.319 4.340 -0.000 0.000 0.185 33 Q C -0.421 175.579 176.000 -0.000 0.000 0.869 33 Q CA 0.552 56.364 55.803 0.014 0.000 1.064 33 Q CB -0.773 27.981 28.738 0.027 0.000 1.087 33 Q HN 0.311 nan 8.270 nan 0.000 0.532 34 N N -0.492 118.173 118.700 -0.060 0.000 3.596 34 N HA 0.044 4.784 4.740 -0.000 0.000 0.135 34 N C -1.689 173.782 175.510 -0.065 0.000 0.982 34 N CA -0.239 52.785 53.050 -0.044 0.000 2.806 34 N CB 0.327 38.799 38.487 -0.026 0.000 1.378 34 N HN 0.006 nan 8.380 nan 0.000 0.776 35 I N 0.994 121.503 120.570 -0.101 0.000 2.545 35 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 35 I C -0.473 175.594 176.117 -0.084 0.000 1.040 35 I CA -0.525 60.702 61.300 -0.121 0.000 1.068 35 I CB 1.749 39.596 38.000 -0.255 0.000 1.251 35 I HN 0.180 nan 8.210 nan 0.000 0.424 36 N N 3.171 121.841 118.700 -0.051 0.000 2.443 36 N HA 0.648 5.388 4.740 -0.000 0.000 0.293 36 N C -0.618 174.864 175.510 -0.048 0.000 1.159 36 N CA -0.276 52.756 53.050 -0.031 0.000 0.904 36 N CB 2.506 40.997 38.487 0.008 0.000 1.214 36 N HN 0.686 nan 8.380 nan 0.000 0.513 37 S N -0.166 115.509 115.700 -0.042 0.000 2.579 37 S HA 0.790 5.260 4.470 -0.000 0.000 0.272 37 S C -1.160 173.414 174.600 -0.043 0.000 1.141 37 S CA -0.835 57.336 58.200 -0.049 0.000 0.843 37 S CB 1.658 64.829 63.200 -0.049 0.000 1.122 37 S HN 0.519 nan 8.310 nan 0.000 0.468 38 L N -1.132 120.066 121.223 -0.041 0.000 2.582 38 L HA 1.068 5.408 4.340 -0.000 0.000 0.257 38 L C -1.046 175.804 176.870 -0.034 0.000 0.974 38 L CA -0.815 54.001 54.840 -0.039 0.000 0.851 38 L CB 1.356 43.410 42.059 -0.009 0.000 1.424 38 L HN 1.257 nan 8.230 nan 0.000 0.412 39 A N 1.670 124.462 122.820 -0.046 0.000 2.449 39 A HA 0.964 5.284 4.320 -0.000 0.000 0.302 39 A C -0.868 176.697 177.584 -0.031 0.000 1.048 39 A CA -0.141 51.877 52.037 -0.032 0.000 0.708 39 A CB 1.952 20.927 19.000 -0.041 0.000 1.274 39 A HN 1.864 nan 8.150 nan 0.000 0.410 40 V N -0.918 118.980 119.914 -0.026 0.000 3.078 40 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 40 V C -0.578 175.477 176.094 -0.066 0.000 1.138 40 V CA -1.204 61.058 62.300 -0.064 0.000 1.007 40 V CB 1.833 33.586 31.823 -0.116 0.000 1.045 40 V HN 0.899 nan 8.190 nan 0.000 0.432 41 R N 1.245 121.692 120.500 -0.087 0.000 2.346 41 R HA 0.680 5.020 4.340 -0.000 0.000 0.311 41 R C 0.511 176.758 176.300 -0.089 0.000 0.983 41 R CA -0.024 56.041 56.100 -0.059 0.000 0.880 41 R CB 1.971 32.251 30.300 -0.034 0.000 1.100 41 R HN 1.116 nan 8.270 nan 0.000 0.453 42 G N 0.947 109.720 108.800 -0.045 0.000 2.531 42 G HA2 0.018 3.978 3.960 -0.000 0.000 0.253 42 G HA3 0.018 3.978 3.960 -0.000 0.000 0.253 42 G C 0.358 175.247 174.900 -0.018 0.000 1.439 42 G CA -0.333 44.744 45.100 -0.039 0.000 1.056 42 G HN 0.518 nan 8.290 nan 0.000 0.555 43 K N -0.856 119.546 120.400 0.003 0.000 2.186 43 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 43 K C 0.145 176.763 176.600 0.030 0.000 1.052 43 K CA 1.475 57.769 56.287 0.012 0.000 0.965 43 K CB 0.216 32.727 32.500 0.017 0.000 0.746 43 K HN 0.552 nan 8.250 nan 0.000 0.457 44 D N -0.441 119.988 120.400 0.048 0.000 3.279 44 D HA 0.069 4.709 4.640 -0.000 0.000 0.336 44 D C -0.752 175.597 176.300 0.083 0.000 1.512 44 D CA -0.648 53.389 54.000 0.062 0.000 0.754 44 D CB -0.933 39.905 40.800 0.064 0.000 1.278 44 D HN 0.184 nan 8.370 nan 0.000 0.553 45 C N -1.506 117.839 119.300 0.075 0.000 3.307 45 C HA 0.901 5.361 4.460 -0.000 0.000 0.333 45 C C -0.998 174.020 174.990 0.047 0.000 1.291 45 C CA -0.434 58.631 59.018 0.078 0.000 1.273 45 C CB 1.487 29.308 27.740 0.136 0.000 1.580 45 C HN 0.189 nan 8.230 nan 0.000 0.481 46 T N 1.925 116.496 114.554 0.029 0.000 2.861 46 T HA 0.708 5.058 4.350 -0.000 0.000 0.287 46 T C -0.658 174.039 174.700 -0.006 0.000 1.003 46 T CA -0.376 61.737 62.100 0.022 0.000 0.977 46 T CB 1.638 70.536 68.868 0.049 0.000 0.996 46 T HN 0.898 nan 8.240 nan 0.000 0.448 47 V N 3.343 123.254 119.914 -0.005 0.000 2.680 47 V HA 0.766 4.886 4.120 -0.000 0.000 0.309 47 V C -0.313 175.779 176.094 -0.003 0.000 1.052 47 V CA -0.917 61.370 62.300 -0.021 0.000 0.908 47 V CB 1.893 33.724 31.823 0.012 0.000 1.001 47 V HN 0.806 nan 8.190 nan 0.000 0.431 48 V N 2.894 122.802 119.914 -0.009 0.000 2.531 48 V HA 0.698 4.818 4.120 -0.000 0.000 0.301 48 V C -0.896 175.184 176.094 -0.023 0.000 1.034 48 V CA -0.562 61.738 62.300 -0.000 0.000 0.865 48 V CB 1.728 33.572 31.823 0.036 0.000 0.995 48 V HN 0.580 nan 8.190 nan 0.000 0.424 49 I N 3.773 124.324 120.570 -0.032 0.000 2.493 49 I HA 0.792 4.962 4.170 -0.000 0.000 0.298 49 I C 0.190 176.260 176.117 -0.078 0.000 0.998 49 I CA -0.043 61.218 61.300 -0.065 0.000 1.137 49 I CB 1.723 39.682 38.000 -0.068 0.000 1.310 49 I HN 0.975 nan 8.210 nan 0.000 0.445 50 S N 4.955 120.591 115.700 -0.108 0.000 2.533 50 S HA 0.447 4.917 4.470 -0.000 0.000 0.271 50 S C -0.899 173.614 174.600 -0.145 0.000 1.143 50 S CA -0.637 57.502 58.200 -0.102 0.000 0.891 50 S CB 1.464 64.631 63.200 -0.055 0.000 1.105 50 S HN 0.575 nan 8.310 nan 0.000 0.468 51 Q N 2.034 121.752 119.800 -0.138 0.000 2.394 51 Q HA 0.328 4.668 4.340 -0.000 0.000 0.248 51 Q C -0.570 175.372 176.000 -0.095 0.000 0.992 51 Q CA 0.060 55.788 55.803 -0.125 0.000 0.888 51 Q CB 0.724 29.434 28.738 -0.047 0.000 1.257 51 Q HN 0.498 nan 8.270 nan 0.000 0.462 52 K N 1.736 122.102 120.400 -0.057 0.000 2.578 52 K HA 0.267 4.587 4.320 -0.000 0.000 0.250 52 K C -1.410 175.191 176.600 0.002 0.000 0.955 52 K CA -0.434 55.839 56.287 -0.023 0.000 0.825 52 K CB 0.815 33.310 32.500 -0.008 0.000 1.151 52 K HN 0.346 nan 8.250 nan 0.000 0.432 53 K N 3.737 124.137 120.400 0.001 0.000 2.530 53 K HA 0.246 4.566 4.320 -0.000 0.000 0.230 53 K C -0.942 175.674 176.600 0.028 0.000 1.002 53 K CA -0.685 55.611 56.287 0.015 0.000 1.014 53 K CB 1.790 34.292 32.500 0.003 0.000 1.286 53 K HN 0.223 nan 8.250 nan 0.000 0.480 54 V N 4.996 124.930 119.914 0.032 0.000 2.284 54 V HA 0.085 4.205 4.120 -0.000 0.000 0.260 54 V C -0.839 175.271 176.094 0.026 0.000 1.084 54 V CA -1.044 61.276 62.300 0.033 0.000 0.894 54 V CB 0.304 32.146 31.823 0.031 0.000 1.119 54 V HN 0.672 nan 8.190 nan 0.000 0.484 55 P HA -0.024 nan 4.420 nan 0.000 0.214 55 P C 0.474 177.784 177.300 0.017 0.000 1.162 55 P CA 0.469 63.581 63.100 0.019 0.000 0.871 55 P CB 0.379 32.090 31.700 0.018 0.000 0.783 56 D N 0.513 120.924 120.400 0.018 0.000 2.449 56 D HA -0.019 4.621 4.640 -0.000 0.000 0.236 56 D C 0.989 177.297 176.300 0.014 0.000 1.149 56 D CA 0.326 54.335 54.000 0.015 0.000 0.878 56 D CB 0.998 41.808 40.800 0.016 0.000 1.198 56 D HN 0.049 nan 8.370 nan 0.000 0.446 57 K N 2.411 122.818 120.400 0.011 0.000 2.356 57 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 57 K C 1.576 178.181 176.600 0.009 0.000 1.037 57 K CA 0.153 56.446 56.287 0.010 0.000 1.014 57 K CB 0.447 32.952 32.500 0.009 0.000 0.815 57 K HN 0.382 nan 8.250 nan 0.000 0.507 58 L N 1.184 122.413 121.223 0.009 0.000 2.554 58 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 58 L C 0.792 177.667 176.870 0.008 0.000 1.137 58 L CA 0.041 54.886 54.840 0.008 0.000 0.863 58 L CB -0.068 41.996 42.059 0.007 0.000 0.985 58 L HN 0.098 nan 8.230 nan 0.000 0.451 59 L N 0.322 121.551 121.223 0.011 0.000 2.436 59 L HA 0.088 4.428 4.340 -0.000 0.000 0.265 59 L C 0.207 177.082 176.870 0.009 0.000 1.168 59 L CA -0.131 54.715 54.840 0.011 0.000 0.815 59 L CB 0.626 42.695 42.059 0.016 0.000 1.109 59 L HN -0.057 nan 8.230 nan 0.000 0.462 60 D N 3.328 123.731 120.400 0.006 0.000 2.485 60 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 60 D C -1.702 174.600 176.300 0.003 0.000 1.112 60 D CA -2.148 51.854 54.000 0.004 0.000 0.911 60 D CB 1.349 42.150 40.800 0.001 0.000 1.019 60 D HN 0.128 nan 8.370 nan 0.000 0.516 61 P HA -0.219 nan 4.420 nan 0.000 0.219 61 P C 1.248 178.549 177.300 0.001 0.000 1.151 61 P CA 1.767 64.872 63.100 0.008 0.000 0.850 61 P CB 0.054 31.760 31.700 0.010 0.000 0.784 62 T N -4.572 109.980 114.554 -0.004 0.000 2.929 62 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 62 T C 1.583 176.269 174.700 -0.024 0.000 1.085 62 T CA 1.733 63.826 62.100 -0.012 0.000 1.125 62 T CB -1.507 67.356 68.868 -0.009 0.000 0.874 62 T HN 0.259 nan 8.240 nan 0.000 0.494 63 T N -0.621 113.920 114.554 -0.022 0.000 3.107 63 T HA 0.314 4.664 4.350 -0.000 0.000 0.249 63 T C 0.465 175.135 174.700 -0.051 0.000 1.096 63 T CA -0.439 61.640 62.100 -0.035 0.000 1.012 63 T CB -0.398 68.456 68.868 -0.023 0.000 0.977 63 T HN 0.222 nan 8.240 nan 0.000 0.527 64 V N 1.953 121.847 119.914 -0.033 0.000 2.432 64 V HA 0.692 4.812 4.120 -0.000 0.000 0.275 64 V C 0.042 176.109 176.094 -0.045 0.000 1.043 64 V CA -0.337 61.950 62.300 -0.022 0.000 0.925 64 V CB 0.880 32.730 31.823 0.045 0.000 0.985 64 V HN 0.521 nan 8.190 nan 0.000 0.466 65 S N 3.445 119.057 115.700 -0.147 0.000 2.558 65 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 65 S C -1.143 173.197 174.600 -0.434 0.000 1.143 65 S CA -0.414 57.679 58.200 -0.178 0.000 0.865 65 S CB 1.131 64.171 63.200 -0.268 0.000 1.102 65 S HN 0.514 nan 8.310 nan 0.000 0.454 66 Y N 2.266 122.433 120.300 -0.223 0.000 2.641 66 Y HA 0.534 5.084 4.550 -0.000 0.000 0.248 66 Y C 0.131 175.958 175.900 -0.121 0.000 1.170 66 Y CA -0.247 57.792 58.100 -0.102 0.000 1.201 66 Y CB 0.616 39.083 38.460 0.012 0.000 1.232 66 Y HN 0.451 nan 8.280 nan 0.000 0.537 67 I N 0.741 121.161 120.570 -0.249 0.000 2.404 67 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 67 I C -1.051 174.850 176.117 -0.361 0.000 0.992 67 I CA -0.566 60.674 61.300 -0.100 0.000 1.149 67 I CB 1.353 39.358 38.000 0.009 0.000 1.315 67 I HN -0.127 nan 8.210 nan 0.000 0.446 68 F N 3.870 123.847 119.950 0.045 0.000 2.563 68 F HA 0.408 4.935 4.527 -0.000 0.000 0.316 68 F C -0.174 175.641 175.800 0.025 0.000 1.076 68 F CA -0.708 57.311 58.000 0.032 0.000 0.921 68 F CB 1.669 40.661 39.000 -0.014 0.000 1.209 68 F HN 0.275 nan 8.300 nan 0.000 0.462 69 C N 4.466 123.919 119.300 0.255 0.000 2.203 69 C HA 0.323 4.783 4.460 -0.000 0.000 0.325 69 C C 1.697 176.750 174.990 0.104 0.000 1.156 69 C CA -0.628 58.499 59.018 0.181 0.000 1.597 69 C CB -0.988 26.918 27.740 0.277 0.000 2.148 69 C HN 0.635 nan 8.230 nan 0.000 0.472 70 I N 2.286 122.861 120.570 0.010 0.000 2.286 70 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 70 I C 1.515 177.632 176.117 0.001 0.000 1.104 70 I CA 1.360 62.665 61.300 0.007 0.000 1.397 70 I CB -0.987 37.000 38.000 -0.021 0.000 1.072 70 I HN 0.747 nan 8.210 nan 0.000 0.417 71 S N -0.763 114.934 115.700 -0.004 0.000 2.688 71 S HA 0.416 4.886 4.470 -0.000 0.000 0.275 71 S C 0.639 175.277 174.600 0.063 0.000 1.175 71 S CA -0.679 57.532 58.200 0.019 0.000 0.818 71 S CB 2.114 65.306 63.200 -0.013 0.000 1.157 71 S HN 0.017 nan 8.310 nan 0.000 0.482 72 R N 0.721 121.265 120.500 0.073 0.000 2.139 72 R HA -0.084 4.256 4.340 -0.000 0.000 0.243 72 R C 1.828 178.209 176.300 0.134 0.000 1.145 72 R CA 3.025 59.188 56.100 0.104 0.000 0.976 72 R CB -1.147 29.203 30.300 0.083 0.000 0.866 72 R HN 0.904 nan 8.270 nan 0.000 0.449 73 T N -3.729 110.881 114.554 0.093 0.000 2.985 73 T HA 0.359 4.709 4.350 -0.000 0.000 0.254 73 T C 0.692 175.421 174.700 0.048 0.000 1.021 73 T CA -0.328 61.834 62.100 0.102 0.000 0.957 73 T CB 0.210 69.121 68.868 0.071 0.000 1.047 73 T HN 0.046 nan 8.240 nan 0.000 0.511 74 I N 1.995 122.535 120.570 -0.050 0.000 2.354 74 I HA 0.637 4.807 4.170 -0.000 0.000 0.292 74 I C 0.401 176.232 176.117 -0.477 0.000 0.989 74 I CA -0.923 60.268 61.300 -0.182 0.000 1.188 74 I CB 1.764 39.683 38.000 -0.134 0.000 1.342 74 I HN 0.276 nan 8.210 nan 0.000 0.457 75 G N 6.544 114.797 108.800 -0.912 0.000 2.448 75 G HA2 0.718 4.678 3.960 -0.000 0.000 0.324 75 G HA3 0.718 4.678 3.960 -0.000 0.000 0.324 75 G C -1.171 173.425 174.900 -0.506 0.000 1.203 75 G CA -0.597 43.575 45.100 -1.547 0.000 0.954 75 G HN 0.518 nan 8.290 nan 0.000 0.480 76 M N 2.616 122.074 119.600 -0.236 0.000 2.327 76 M HA 0.618 5.098 4.480 -0.000 0.000 0.298 76 M C -1.798 174.510 176.300 0.012 0.000 1.065 76 M CA -0.895 54.330 55.300 -0.125 0.000 0.916 76 M CB 2.294 34.850 32.600 -0.073 0.000 1.630 76 M HN 0.447 nan 8.290 nan 0.000 0.442 77 V N 5.825 125.703 119.914 -0.059 0.000 2.459 77 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 77 V C -1.227 174.880 176.094 0.022 0.000 1.029 77 V CA -0.396 61.938 62.300 0.055 0.000 0.874 77 V CB 2.074 33.910 31.823 0.023 0.000 0.985 77 V HN 0.734 nan 8.190 nan 0.000 0.438 78 V N 5.945 125.963 119.914 0.174 0.000 2.435 78 V HA 0.487 4.607 4.120 -0.000 0.000 0.290 78 V C -0.211 175.986 176.094 0.171 0.000 1.030 78 V CA -0.687 61.698 62.300 0.142 0.000 0.881 78 V CB 1.779 33.730 31.823 0.214 0.000 0.983 78 V HN 0.939 nan 8.190 nan 0.000 0.445 79 N N 3.326 122.063 118.700 0.063 0.000 2.609 79 N HA 0.722 5.462 4.740 -0.000 0.000 0.234 79 N C 0.090 175.628 175.510 0.045 0.000 1.001 79 N CA 0.345 53.412 53.050 0.028 0.000 0.926 79 N CB 1.478 39.961 38.487 -0.007 0.000 1.130 79 N HN 1.106 nan 8.380 nan 0.000 0.510 80 G N 1.757 110.612 108.800 0.092 0.000 2.337 80 G HA2 0.117 4.077 3.960 -0.000 0.000 0.298 80 G HA3 0.117 4.077 3.960 -0.000 0.000 0.298 80 G C -3.180 171.833 174.900 0.187 0.000 1.335 80 G CA -0.938 44.217 45.100 0.091 0.000 0.875 80 G HN 0.149 nan 8.290 nan 0.000 0.579 81 P HA 0.190 nan 4.420 nan 0.000 0.269 81 P C 0.909 178.309 177.300 0.166 0.000 1.211 81 P CA -0.291 62.898 63.100 0.149 0.000 0.781 81 P CB 0.726 32.468 31.700 0.069 0.000 0.877 82 I N 4.204 124.852 120.570 0.131 0.000 2.406 82 I HA -0.021 4.149 4.170 -0.000 0.000 0.249 82 I C -0.987 175.126 176.117 -0.007 0.000 1.122 82 I CA 0.724 62.028 61.300 0.008 0.000 1.431 82 I CB -1.245 36.702 38.000 -0.087 0.000 1.087 82 I HN 0.392 nan 8.210 nan 0.000 0.424 83 P HA -0.141 nan 4.420 nan 0.000 0.217 83 P C 0.820 178.094 177.300 -0.043 0.000 1.150 83 P CA 1.555 64.642 63.100 -0.022 0.000 0.832 83 P CB -0.061 31.628 31.700 -0.018 0.000 0.787 84 D N -0.289 120.089 120.400 -0.036 0.000 2.224 84 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 84 D C 2.150 178.401 176.300 -0.082 0.000 0.965 84 D CA 1.096 55.059 54.000 -0.062 0.000 0.852 84 D CB -0.659 40.111 40.800 -0.050 0.000 0.947 84 D HN 0.072 nan 8.370 nan 0.000 0.494 85 A N 0.704 123.489 122.820 -0.058 0.000 1.902 85 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 85 A C 2.149 179.552 177.584 -0.302 0.000 1.181 85 A CA 1.208 53.180 52.037 -0.109 0.000 0.623 85 A CB -0.330 18.689 19.000 0.032 0.000 0.818 85 A HN 0.103 nan 8.150 nan 0.000 0.443 86 R N -0.655 119.733 120.500 -0.185 0.000 2.090 86 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 86 R C 2.204 178.387 176.300 -0.195 0.000 1.110 86 R CA 1.344 57.321 56.100 -0.205 0.000 0.973 86 R CB -0.432 29.844 30.300 -0.039 0.000 0.869 86 R HN 0.827 nan 8.270 nan 0.000 0.440 87 N N 0.726 119.340 118.700 -0.143 0.000 2.058 87 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 87 N C 1.838 177.267 175.510 -0.135 0.000 1.037 87 N CA 1.487 54.465 53.050 -0.120 0.000 0.848 87 N CB -0.095 38.326 38.487 -0.110 0.000 1.021 87 N HN 0.182 nan 8.380 nan 0.000 0.422 88 A N 0.598 123.326 122.820 -0.153 0.000 1.917 88 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 88 A C 2.416 179.899 177.584 -0.169 0.000 1.182 88 A CA 2.011 53.972 52.037 -0.126 0.000 0.633 88 A CB -1.398 17.531 19.000 -0.118 0.000 0.819 88 A HN 0.576 nan 8.150 nan 0.000 0.448 89 A N -0.536 122.072 122.820 -0.353 0.000 1.858 89 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 89 A C 2.136 179.602 177.584 -0.196 0.000 1.190 89 A CA 1.829 53.615 52.037 -0.418 0.000 0.617 89 A CB -0.751 17.646 19.000 -1.006 0.000 0.827 89 A HN 0.723 nan 8.150 nan 0.000 0.443 90 L N -0.132 120.994 121.223 -0.161 0.000 1.990 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 90 L C 2.392 179.225 176.870 -0.061 0.000 1.072 90 L CA 2.693 57.485 54.840 -0.081 0.000 0.755 90 L CB -0.956 41.063 42.059 -0.066 0.000 0.889 90 L HN 0.419 nan 8.230 nan 0.000 0.432 91 R N 0.073 120.536 120.500 -0.061 0.000 2.103 91 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 91 R C 2.122 178.395 176.300 -0.045 0.000 1.142 91 R CA 1.861 57.938 56.100 -0.039 0.000 0.960 91 R CB -1.009 29.279 30.300 -0.020 0.000 0.858 91 R HN 0.552 nan 8.270 nan 0.000 0.439 92 A N 0.240 123.028 122.820 -0.053 0.000 1.930 92 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 92 A C 1.982 179.521 177.584 -0.075 0.000 1.175 92 A CA 1.597 53.590 52.037 -0.074 0.000 0.627 92 A CB -0.346 18.644 19.000 -0.017 0.000 0.815 92 A HN 0.383 nan 8.150 nan 0.000 0.443 93 K N -0.227 120.144 120.400 -0.048 0.000 2.057 93 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 93 K C 2.353 178.937 176.600 -0.026 0.000 1.050 93 K CA 1.091 57.360 56.287 -0.031 0.000 0.935 93 K CB -0.316 32.177 32.500 -0.012 0.000 0.715 93 K HN 0.428 nan 8.250 nan 0.000 0.439 94 A N 1.846 124.650 122.820 -0.027 0.000 1.858 94 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 94 A C 1.950 179.528 177.584 -0.010 0.000 1.190 94 A CA 1.455 53.481 52.037 -0.018 0.000 0.617 94 A CB -0.383 18.604 19.000 -0.021 0.000 0.827 94 A HN 0.175 nan 8.150 nan 0.000 0.443 95 E N 0.036 120.222 120.200 -0.024 0.000 2.171 95 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 95 E C 2.251 178.853 176.600 0.002 0.000 0.997 95 E CA 1.236 57.628 56.400 -0.014 0.000 0.810 95 E CB -0.528 29.132 29.700 -0.067 0.000 0.738 95 E HN 0.606 nan 8.360 nan 0.000 0.467 96 A N 1.475 124.271 122.820 -0.041 0.000 1.855 96 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 96 A C 2.461 180.072 177.584 0.044 0.000 1.191 96 A CA 1.943 53.953 52.037 -0.045 0.000 0.613 96 A CB -0.674 18.282 19.000 -0.074 0.000 0.829 96 A HN 0.277 nan 8.150 nan 0.000 0.442 97 A N -0.309 122.533 122.820 0.037 0.000 1.865 97 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 97 A C 2.081 179.724 177.584 0.099 0.000 1.191 97 A CA 1.947 54.018 52.037 0.056 0.000 0.623 97 A CB -0.722 18.290 19.000 0.020 0.000 0.826 97 A HN 0.666 nan 8.150 nan 0.000 0.444 98 E N -1.350 118.901 120.200 0.085 0.000 2.085 98 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 98 E C 1.822 178.512 176.600 0.150 0.000 0.994 98 E CA 1.533 57.996 56.400 0.105 0.000 0.801 98 E CB -0.289 29.451 29.700 0.067 0.000 0.743 98 E HN 0.582 nan 8.360 nan 0.000 0.453 99 F N 1.536 121.496 119.950 0.017 0.000 2.126 99 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 99 F C 2.473 178.267 175.800 -0.009 0.000 1.096 99 F CA 1.883 59.915 58.000 0.053 0.000 1.255 99 F CB -0.177 38.816 39.000 -0.011 0.000 0.997 99 F HN -0.044 nan 8.300 nan 0.000 0.479 100 R N -0.321 120.330 120.500 0.252 0.000 2.073 100 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 100 R C 2.201 178.495 176.300 -0.009 0.000 1.134 100 R CA 2.180 58.352 56.100 0.120 0.000 0.952 100 R CB -1.728 28.649 30.300 0.130 0.000 0.850 100 R HN 0.460 nan 8.270 nan 0.000 0.433 101 Y N 1.099 121.352 120.300 -0.077 0.000 2.114 101 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 101 Y C 1.640 177.405 175.900 -0.225 0.000 1.165 101 Y CA 2.305 60.334 58.100 -0.118 0.000 1.148 101 Y CB -0.065 38.337 38.460 -0.096 0.000 0.972 101 Y HN 0.082 nan 8.280 nan 0.000 0.504 102 K N -1.559 118.557 120.400 -0.473 0.000 2.076 102 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 102 K C 1.285 177.284 176.600 -1.002 0.000 1.051 102 K CA 1.575 57.367 56.287 -0.825 0.000 0.949 102 K CB -0.212 31.707 32.500 -0.968 0.000 0.726 102 K HN 0.345 nan 8.250 nan 0.000 0.443 103 Y N -0.669 119.331 120.300 -0.500 0.000 2.458 103 Y HA 0.249 4.799 4.550 -0.000 0.000 0.256 103 Y C 1.224 176.988 175.900 -0.227 0.000 1.159 103 Y CA 0.040 57.859 58.100 -0.468 0.000 1.261 103 Y CB 0.793 38.718 38.460 -0.891 0.000 1.119 103 Y HN 0.186 nan 8.280 nan 0.000 0.524 104 G N 0.417 109.143 108.800 -0.124 0.000 2.153 104 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 104 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 104 G C -0.328 174.690 174.900 0.197 0.000 0.994 104 G CA 0.588 45.700 45.100 0.020 0.000 0.698 104 G HN 0.580 nan 8.290 nan 0.000 0.521 105 Y N -2.355 118.012 120.300 0.112 0.000 2.604 105 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 105 Y C -0.771 175.293 175.900 0.273 0.000 1.158 105 Y CA -1.942 56.251 58.100 0.155 0.000 1.056 105 Y CB 0.459 38.999 38.460 0.134 0.000 1.330 105 Y HN -0.015 nan 8.280 nan 0.000 0.457 106 D N 3.585 124.158 120.400 0.288 0.000 2.458 106 D HA 0.075 4.715 4.640 -0.000 0.000 0.243 106 D C 0.035 176.354 176.300 0.032 0.000 1.146 106 D CA 0.412 54.502 54.000 0.150 0.000 0.877 106 D CB 0.828 41.695 40.800 0.112 0.000 1.176 106 D HN 0.852 nan 8.370 nan 0.000 0.461 107 M N 3.531 122.963 119.600 -0.280 0.000 2.260 107 M HA 0.119 4.599 4.480 -0.000 0.000 0.348 107 M C -2.345 173.667 176.300 -0.481 0.000 1.342 107 M CA -0.642 54.083 55.300 -0.958 0.000 1.040 107 M CB 0.601 32.518 32.600 -1.139 0.000 1.810 107 M HN 0.034 nan 8.290 nan 0.000 0.453 108 P HA 0.127 nan 4.420 nan 0.000 0.280 108 P C 0.216 177.320 177.300 -0.326 0.000 1.244 108 P CA -0.564 62.392 63.100 -0.239 0.000 0.784 108 P CB 0.970 32.584 31.700 -0.143 0.000 0.913 109 C N 3.408 122.569 119.300 -0.231 0.000 2.369 109 C HA -0.243 4.217 4.460 -0.000 0.000 0.273 109 C C 2.245 176.994 174.990 -0.402 0.000 1.172 109 C CA 2.340 61.220 59.018 -0.230 0.000 1.791 109 C CB -1.513 26.218 27.740 -0.016 0.000 2.086 109 C HN 0.720 nan 8.230 nan 0.000 0.459 110 D N 0.582 120.627 120.400 -0.591 0.000 2.117 110 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 110 D C 2.175 178.111 176.300 -0.606 0.000 0.987 110 D CA 1.907 55.299 54.000 -1.013 0.000 0.829 110 D CB -1.055 39.048 40.800 -1.161 0.000 0.961 110 D HN 0.456 nan 8.370 nan 0.000 0.460 111 V N 1.012 120.641 119.914 -0.474 0.000 2.295 111 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 111 V C 2.656 178.452 176.094 -0.495 0.000 1.049 111 V CA 1.487 63.533 62.300 -0.423 0.000 1.024 111 V CB -0.724 30.858 31.823 -0.402 0.000 0.648 111 V HN 0.154 nan 8.190 nan 0.000 0.447 112 L N 0.973 121.852 121.223 -0.573 0.000 2.079 112 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 112 L C 2.380 178.811 176.870 -0.731 0.000 1.081 112 L CA 2.333 56.791 54.840 -0.638 0.000 0.752 112 L CB -1.108 40.515 42.059 -0.727 0.000 0.896 112 L HN 0.223 nan 8.230 nan 0.000 0.433 113 A N -0.214 122.169 122.820 -0.728 0.000 1.845 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.215 113 A C 2.460 179.642 177.584 -0.670 0.000 1.195 113 A CA 2.013 53.728 52.037 -0.538 0.000 0.616 113 A CB -0.782 18.115 19.000 -0.172 0.000 0.832 113 A HN 0.513 nan 8.150 nan 0.000 0.443 114 K N -0.719 119.130 120.400 -0.919 0.000 2.113 114 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 114 K C 2.233 178.541 176.600 -0.488 0.000 1.047 114 K CA 1.956 57.676 56.287 -0.946 0.000 0.928 114 K CB -0.129 32.021 32.500 -0.584 0.000 0.716 114 K HN 0.302 nan 8.250 nan 0.000 0.446 115 R N 0.425 120.691 120.500 -0.389 0.000 2.075 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 115 R C 2.089 178.260 176.300 -0.216 0.000 1.126 115 R CA 1.682 57.630 56.100 -0.254 0.000 0.963 115 R CB -0.282 29.881 30.300 -0.228 0.000 0.858 115 R HN 0.216 nan 8.270 nan 0.000 0.435 116 M N -0.005 119.454 119.600 -0.235 0.000 2.229 116 M HA 0.085 4.565 4.480 -0.000 0.000 0.264 116 M C 2.175 178.421 176.300 -0.090 0.000 1.063 116 M CA 1.555 56.788 55.300 -0.113 0.000 1.114 116 M CB -1.074 31.514 32.600 -0.019 0.000 1.387 116 M HN 0.313 nan 8.290 nan 0.000 0.420 117 A N 1.055 123.782 122.820 -0.155 0.000 1.877 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 117 A C 2.009 179.533 177.584 -0.099 0.000 1.186 117 A CA 1.949 53.931 52.037 -0.092 0.000 0.620 117 A CB -1.129 17.778 19.000 -0.156 0.000 0.822 117 A HN 0.613 nan 8.150 nan 0.000 0.443 118 N N -0.583 118.031 118.700 -0.143 0.000 2.223 118 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 118 N C 1.492 176.883 175.510 -0.199 0.000 1.016 118 N CA 0.925 53.897 53.050 -0.129 0.000 0.863 118 N CB -0.155 38.262 38.487 -0.117 0.000 0.983 118 N HN 0.270 nan 8.380 nan 0.000 0.429 119 L N 0.905 121.995 121.223 -0.222 0.000 2.093 119 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 119 L C 2.206 178.609 176.870 -0.777 0.000 1.085 119 L CA 1.524 56.153 54.840 -0.351 0.000 0.755 119 L CB -0.713 41.253 42.059 -0.155 0.000 0.904 119 L HN 0.018 nan 8.230 nan 0.000 0.435 120 S N -1.213 114.231 115.700 -0.428 0.000 2.368 120 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 120 S C 1.812 176.221 174.600 -0.318 0.000 1.029 120 S CA 0.789 58.789 58.200 -0.333 0.000 0.988 120 S CB -0.264 62.931 63.200 -0.009 0.000 0.838 120 S HN 0.474 nan 8.310 nan 0.000 0.462 121 Q N 1.241 120.920 119.800 -0.201 0.000 2.173 121 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 121 Q C 1.977 177.875 176.000 -0.171 0.000 0.989 121 Q CA 1.483 57.218 55.803 -0.114 0.000 0.872 121 Q CB -0.491 28.210 28.738 -0.061 0.000 0.909 121 Q HN 0.582 nan 8.270 nan 0.000 0.420 122 I N -0.005 120.375 120.570 -0.317 0.000 2.226 122 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 122 I C 1.837 177.849 176.117 -0.175 0.000 1.100 122 I CA 1.173 62.314 61.300 -0.265 0.000 1.374 122 I CB -0.545 37.259 38.000 -0.328 0.000 1.057 122 I HN 0.159 nan 8.210 nan 0.000 0.413 123 Y N 0.266 120.537 120.300 -0.048 0.000 2.497 123 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 123 Y C 2.744 178.607 175.900 -0.062 0.000 1.137 123 Y CA 0.693 58.747 58.100 -0.077 0.000 1.285 123 Y CB -1.749 36.657 38.460 -0.089 0.000 0.991 123 Y HN 0.087 nan 8.280 nan 0.000 0.556 124 T N -0.731 113.841 114.554 0.029 0.000 2.942 124 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 124 T C 1.856 176.523 174.700 -0.056 0.000 1.062 124 T CA 1.354 63.448 62.100 -0.010 0.000 1.139 124 T CB 0.029 68.887 68.868 -0.017 0.000 0.883 124 T HN 0.415 nan 8.240 nan 0.000 0.468 125 Q N -0.296 119.478 119.800 -0.043 0.000 2.394 125 Q HA 0.178 4.518 4.340 -0.000 0.000 0.218 125 Q C 0.377 176.376 176.000 -0.001 0.000 0.907 125 Q CA 0.076 55.852 55.803 -0.045 0.000 0.919 125 Q CB 0.553 29.274 28.738 -0.028 0.000 1.051 125 Q HN 0.236 nan 8.270 nan 0.000 0.538 126 R N -0.021 120.502 120.500 0.039 0.000 2.265 126 R HA 0.320 4.660 4.340 -0.000 0.000 0.314 126 R C 0.474 176.836 176.300 0.103 0.000 1.053 126 R CA 0.271 56.434 56.100 0.105 0.000 0.931 126 R CB 1.291 31.697 30.300 0.176 0.000 1.024 126 R HN 0.175 nan 8.270 nan 0.000 0.457 127 A N 3.509 126.405 122.820 0.126 0.000 1.930 127 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 127 A C 1.740 179.407 177.584 0.140 0.000 1.175 127 A CA 1.171 53.272 52.037 0.106 0.000 0.627 127 A CB -0.526 18.529 19.000 0.091 0.000 0.815 127 A HN 0.916 nan 8.150 nan 0.000 0.443 128 Y N -2.472 117.838 120.300 0.016 0.000 2.544 128 Y HA 0.382 4.932 4.550 -0.000 0.000 0.286 128 Y C 0.535 176.439 175.900 0.008 0.000 1.141 128 Y CA -0.274 57.831 58.100 0.008 0.000 1.299 128 Y CB 0.029 38.492 38.460 0.005 0.000 1.030 128 Y HN 0.054 nan 8.280 nan 0.000 0.543 129 M N 3.706 123.038 119.600 -0.446 0.000 2.113 129 M HA 0.287 4.767 4.480 -0.000 0.000 0.352 129 M C -0.225 175.966 176.300 -0.182 0.000 1.170 129 M CA -0.573 54.458 55.300 -0.447 0.000 1.053 129 M CB 1.361 33.790 32.600 -0.285 0.000 1.601 129 M HN 0.395 nan 8.290 nan 0.000 0.459 130 R N 3.487 123.860 120.500 -0.211 0.000 2.500 130 R HA 0.741 5.081 4.340 -0.000 0.000 0.277 130 R C -2.729 173.487 176.300 -0.139 0.000 1.026 130 R CA -1.325 54.702 56.100 -0.121 0.000 1.058 130 R CB 0.046 30.282 30.300 -0.107 0.000 1.078 130 R HN 0.252 nan 8.270 nan 0.000 0.509 131 P HA 0.095 nan 4.420 nan 0.000 0.275 131 P C -0.869 176.381 177.300 -0.085 0.000 1.266 131 P CA -0.487 62.615 63.100 0.004 0.000 0.793 131 P CB 0.507 32.234 31.700 0.046 0.000 1.074 132 L N 0.383 121.569 121.223 -0.063 0.000 2.282 132 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 132 L C 1.262 178.091 176.870 -0.068 0.000 1.033 132 L CA -0.552 54.235 54.840 -0.089 0.000 0.807 132 L CB 1.042 43.049 42.059 -0.087 0.000 1.209 132 L HN 0.489 nan 8.230 nan 0.000 0.423 133 G N 4.006 112.774 108.800 -0.052 0.000 2.991 133 G HA2 0.355 4.315 3.960 -0.000 0.000 0.262 133 G HA3 0.355 4.315 3.960 -0.000 0.000 0.262 133 G C -0.132 174.744 174.900 -0.040 0.000 0.765 133 G CA 0.087 45.164 45.100 -0.038 0.000 2.051 133 G HN 0.423 nan 8.290 nan 0.000 0.602 134 V N -1.541 118.328 119.914 -0.075 0.000 3.147 134 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 134 V C -0.736 175.301 176.094 -0.095 0.000 1.302 134 V CA -1.525 60.740 62.300 -0.057 0.000 1.015 134 V CB 1.797 33.598 31.823 -0.036 0.000 1.086 134 V HN 0.113 nan 8.190 nan 0.000 0.437 135 I N 3.253 123.782 120.570 -0.069 0.000 2.433 135 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 135 I C -0.834 175.232 176.117 -0.086 0.000 1.001 135 I CA -0.724 60.538 61.300 -0.064 0.000 1.119 135 I CB 1.954 39.941 38.000 -0.022 0.000 1.289 135 I HN 0.500 nan 8.210 nan 0.000 0.438 136 L N 5.645 126.793 121.223 -0.125 0.000 2.313 136 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 136 L C -0.456 176.160 176.870 -0.422 0.000 1.013 136 L CA -0.485 54.153 54.840 -0.337 0.000 0.816 136 L CB 1.715 43.512 42.059 -0.436 0.000 1.236 136 L HN 0.509 nan 8.230 nan 0.000 0.419 137 T N 2.863 117.138 114.554 -0.465 0.000 2.788 137 T HA 0.543 4.893 4.350 -0.000 0.000 0.296 137 T C -0.454 173.991 174.700 -0.425 0.000 1.009 137 T CA -0.261 61.655 62.100 -0.306 0.000 0.949 137 T CB 0.296 69.068 68.868 -0.160 0.000 0.946 137 T HN 0.106 nan 8.240 nan 0.000 0.453 138 F N 2.594 122.576 119.950 0.053 0.000 2.422 138 F HA 0.690 5.217 4.527 -0.000 0.000 0.333 138 F C 0.457 176.281 175.800 0.040 0.000 1.095 138 F CA -0.907 57.098 58.000 0.009 0.000 1.038 138 F CB 1.551 40.556 39.000 0.009 0.000 1.156 138 F HN 0.338 nan 8.300 nan 0.000 0.483 139 V N -0.329 119.669 119.914 0.139 0.000 3.049 139 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 139 V C -0.713 175.415 176.094 0.056 0.000 1.148 139 V CA -0.668 61.695 62.300 0.104 0.000 0.990 139 V CB 1.355 33.223 31.823 0.075 0.000 1.039 139 V HN 1.011 nan 8.190 nan 0.000 0.430 140 S N 1.020 116.777 115.700 0.095 0.000 2.655 140 S HA 0.615 5.085 4.470 -0.000 0.000 0.263 140 S C -1.434 173.222 174.600 0.093 0.000 1.091 140 S CA -0.151 58.100 58.200 0.086 0.000 0.865 140 S CB 1.311 64.539 63.200 0.047 0.000 1.146 140 S HN 1.835 nan 8.310 nan 0.000 0.482 141 V N 1.917 121.882 119.914 0.085 0.000 2.266 141 V HA 0.408 4.528 4.120 -0.000 0.000 0.266 141 V C -0.219 175.916 176.094 0.068 0.000 1.036 141 V CA -0.374 61.972 62.300 0.078 0.000 0.828 141 V CB -0.084 31.785 31.823 0.078 0.000 1.081 141 V HN 0.938 nan 8.190 nan 0.000 0.449 142 D N 2.549 122.988 120.400 0.066 0.000 2.571 142 D HA -0.071 4.569 4.640 -0.000 0.000 0.231 142 D C 1.466 177.793 176.300 0.045 0.000 1.133 142 D CA 0.310 54.339 54.000 0.049 0.000 0.862 142 D CB 0.913 41.742 40.800 0.047 0.000 1.179 142 D HN 0.779 nan 8.370 nan 0.000 0.474 143 E N 3.994 124.218 120.200 0.039 0.000 2.495 143 E HA -0.121 4.229 4.350 -0.000 0.000 0.204 143 E C 1.606 178.217 176.600 0.018 0.000 1.163 143 E CA 0.003 56.422 56.400 0.031 0.000 0.922 143 E CB -0.421 29.297 29.700 0.030 0.000 0.918 143 E HN 0.601 nan 8.360 nan 0.000 0.537 144 L N 0.490 121.736 121.223 0.038 0.000 2.537 144 L HA -0.395 3.945 4.340 -0.000 0.000 0.215 144 L C 1.435 178.343 176.870 0.063 0.000 1.087 144 L CA 1.582 56.457 54.840 0.058 0.000 0.820 144 L CB -1.814 40.300 42.059 0.092 0.000 0.882 144 L HN 0.671 nan 8.230 nan 0.000 0.448 145 G N -1.793 107.044 108.800 0.060 0.000 2.615 145 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 145 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 145 G C -2.627 172.316 174.900 0.072 0.000 1.339 145 G CA -0.561 44.575 45.100 0.059 0.000 0.884 145 G HN 0.087 nan 8.290 nan 0.000 0.559 146 P HA 0.346 nan 4.420 nan 0.000 0.260 146 P C -0.359 176.990 177.300 0.080 0.000 1.172 146 P CA 0.762 63.900 63.100 0.064 0.000 0.760 146 P CB 0.723 32.448 31.700 0.041 0.000 0.773 147 S N 3.022 118.790 115.700 0.113 0.000 2.536 147 S HA 0.651 5.121 4.470 -0.000 0.000 0.287 147 S C -0.446 174.245 174.600 0.151 0.000 1.101 147 S CA -0.542 57.758 58.200 0.166 0.000 0.950 147 S CB 1.005 64.416 63.200 0.352 0.000 1.056 147 S HN 0.228 nan 8.310 nan 0.000 0.481 148 I N 2.833 123.419 120.570 0.026 0.000 2.478 148 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 148 I C -1.709 174.358 176.117 -0.084 0.000 1.042 148 I CA -0.561 60.770 61.300 0.051 0.000 1.067 148 I CB 1.434 39.450 38.000 0.026 0.000 1.233 148 I HN 0.569 nan 8.210 nan 0.000 0.431 149 Y N 4.825 125.279 120.300 0.257 0.000 2.406 149 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 149 Y C -0.251 175.857 175.900 0.345 0.000 0.975 149 Y CA -0.737 57.566 58.100 0.338 0.000 1.056 149 Y CB 2.404 41.055 38.460 0.318 0.000 1.210 149 Y HN 0.410 nan 8.280 nan 0.000 0.448 150 K N 1.687 122.387 120.400 0.499 0.000 2.371 150 K HA 0.737 5.057 4.320 -0.000 0.000 0.251 150 K C -1.058 175.766 176.600 0.373 0.000 0.934 150 K CA -0.598 55.887 56.287 0.330 0.000 0.798 150 K CB 1.599 34.221 32.500 0.202 0.000 1.204 150 K HN 0.737 nan 8.250 nan 0.000 0.427 151 T N -0.226 114.482 114.554 0.257 0.000 2.893 151 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 151 T C -0.895 173.897 174.700 0.153 0.000 1.028 151 T CA -0.871 61.384 62.100 0.258 0.000 0.995 151 T CB 1.512 70.526 68.868 0.243 0.000 1.051 151 T HN 0.632 nan 8.240 nan 0.000 0.470 152 D N 0.866 121.361 120.400 0.159 0.000 2.553 152 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 152 D C -2.328 173.891 176.300 -0.135 0.000 1.062 152 D CA -2.339 51.639 54.000 -0.036 0.000 1.085 152 D CB 0.443 41.276 40.800 0.055 0.000 1.350 152 D HN 0.227 nan 8.370 nan 0.000 0.575 153 P HA 0.054 nan 4.420 nan 0.000 0.231 153 P C 0.710 177.985 177.300 -0.042 0.000 1.158 153 P CA 1.157 64.108 63.100 -0.249 0.000 0.763 153 P CB 0.070 31.531 31.700 -0.399 0.000 0.805 154 A N -0.846 122.017 122.820 0.073 0.000 2.132 154 A HA 0.415 4.735 4.320 -0.000 0.000 0.213 154 A C 1.762 179.454 177.584 0.181 0.000 1.154 154 A CA 0.948 53.123 52.037 0.231 0.000 0.753 154 A CB -1.007 18.238 19.000 0.409 0.000 0.826 154 A HN 0.241 nan 8.150 nan 0.000 0.469 155 G N -2.524 106.375 108.800 0.165 0.000 2.159 155 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.227 155 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.227 155 G C 0.034 175.079 174.900 0.241 0.000 0.986 155 G CA 0.256 45.438 45.100 0.137 0.000 0.651 155 G HN 0.854 nan 8.290 nan 0.000 0.523 156 Y N 0.878 121.288 120.300 0.183 0.000 2.307 156 Y HA 0.657 5.207 4.550 -0.000 0.000 0.324 156 Y C 0.085 176.171 175.900 0.309 0.000 1.238 156 Y CA -0.447 57.781 58.100 0.214 0.000 1.280 156 Y CB 0.829 39.395 38.460 0.176 0.000 1.248 156 Y HN 0.840 nan 8.280 nan 0.000 0.508 157 Y N 3.241 123.102 120.300 -0.730 0.000 2.641 157 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 157 Y C -2.282 173.268 175.900 -0.583 0.000 1.174 157 Y CA -1.375 56.481 58.100 -0.407 0.000 1.057 157 Y CB 0.671 39.091 38.460 -0.066 0.000 1.322 157 Y HN 0.744 nan 8.280 nan 0.000 0.457 158 V N 1.053 120.646 119.914 -0.535 0.000 3.300 158 V HA 0.875 4.995 4.120 -0.000 0.000 0.289 158 V C -0.599 175.270 176.094 -0.375 0.000 1.533 158 V CA -0.136 61.800 62.300 -0.606 0.000 1.059 158 V CB 1.962 33.407 31.823 -0.630 0.000 1.161 158 V HN 1.604 nan 8.190 nan 0.000 0.462 159 G N 1.317 109.789 108.800 -0.548 0.000 2.451 159 G HA2 0.673 4.633 3.960 -0.000 0.000 0.303 159 G HA3 0.673 4.633 3.960 -0.000 0.000 0.303 159 G C -1.813 172.706 174.900 -0.635 0.000 1.166 159 G CA -0.246 44.325 45.100 -0.882 0.000 0.884 159 G HN 0.689 nan 8.290 nan 0.000 0.514 160 Y N -1.131 118.967 120.300 -0.338 0.000 2.609 160 Y HA 0.386 4.936 4.550 -0.000 0.000 0.342 160 Y C 1.256 177.077 175.900 -0.131 0.000 1.058 160 Y CA -1.018 56.984 58.100 -0.164 0.000 1.055 160 Y CB 2.529 40.930 38.460 -0.100 0.000 1.292 160 Y HN 0.495 nan 8.280 nan 0.000 0.476 161 K N 1.126 121.585 120.400 0.098 0.000 2.167 161 K HA 0.462 4.782 4.320 -0.000 0.000 0.203 161 K C 0.010 176.628 176.600 0.030 0.000 1.052 161 K CA 1.055 57.363 56.287 0.036 0.000 0.956 161 K CB 0.330 32.850 32.500 0.034 0.000 0.735 161 K HN 0.594 nan 8.250 nan 0.000 0.451 162 A N -0.010 122.851 122.820 0.068 0.000 2.586 162 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 162 A C -1.161 176.401 177.584 -0.037 0.000 1.062 162 A CA -0.582 51.458 52.037 0.004 0.000 0.666 162 A CB 1.808 20.799 19.000 -0.014 0.000 1.281 162 A HN -0.075 nan 8.150 nan 0.000 0.421 163 T N -1.202 113.266 114.554 -0.143 0.000 2.786 163 T HA 0.784 5.134 4.350 -0.000 0.000 0.316 163 T C -1.425 173.166 174.700 -0.182 0.000 1.503 163 T CA 0.448 62.375 62.100 -0.287 0.000 1.019 163 T CB 1.447 69.815 68.868 -0.833 0.000 1.415 163 T HN 2.391 nan 8.240 nan 0.000 0.496 164 A N 1.464 124.191 122.820 -0.154 0.000 2.498 164 A HA 0.903 5.223 4.320 -0.000 0.000 0.298 164 A C -0.791 176.749 177.584 -0.073 0.000 1.075 164 A CA -0.591 51.397 52.037 -0.082 0.000 0.714 164 A CB 2.070 21.053 19.000 -0.027 0.000 1.299 164 A HN 0.795 nan 8.150 nan 0.000 0.407 165 T N -0.178 114.349 114.554 -0.046 0.000 2.956 165 T HA 0.809 5.159 4.350 -0.000 0.000 0.312 165 T C -0.066 174.627 174.700 -0.011 0.000 1.151 165 T CA 0.230 62.317 62.100 -0.022 0.000 1.024 165 T CB 1.743 70.592 68.868 -0.032 0.000 1.140 165 T HN 2.457 nan 8.240 nan 0.000 0.473 166 G N 2.750 111.556 108.800 0.009 0.000 2.334 166 G HA2 0.163 4.123 3.960 -0.000 0.000 0.315 166 G HA3 0.163 4.123 3.960 -0.000 0.000 0.315 166 G C -2.710 172.201 174.900 0.018 0.000 1.284 166 G CA -0.667 44.436 45.100 0.005 0.000 0.985 166 G HN 0.483 nan 8.290 nan 0.000 0.504 167 P HA 0.009 nan 4.420 nan 0.000 0.215 167 P C 1.094 178.405 177.300 0.019 0.000 1.157 167 P CA 1.573 64.683 63.100 0.017 0.000 0.868 167 P CB 0.082 31.788 31.700 0.010 0.000 0.788 168 K N -0.090 120.321 120.400 0.018 0.000 2.675 168 K HA 0.076 4.396 4.320 -0.000 0.000 0.213 168 K C 1.570 178.184 176.600 0.023 0.000 1.074 168 K CA -0.153 56.146 56.287 0.021 0.000 1.172 168 K CB 0.037 32.550 32.500 0.023 0.000 0.927 168 K HN 0.127 nan 8.250 nan 0.000 0.471 169 Q N 1.694 121.507 119.800 0.022 0.000 2.077 169 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 169 Q C 1.849 177.864 176.000 0.025 0.000 0.989 169 Q CA 1.979 57.795 55.803 0.021 0.000 0.853 169 Q CB 0.173 28.925 28.738 0.025 0.000 0.907 169 Q HN 0.325 nan 8.270 nan 0.000 0.418 170 Q N 0.537 120.354 119.800 0.027 0.000 2.135 170 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 170 Q C 1.673 177.691 176.000 0.031 0.000 0.981 170 Q CA 2.226 58.046 55.803 0.029 0.000 0.856 170 Q CB -0.062 28.691 28.738 0.024 0.000 0.902 170 Q HN 0.443 nan 8.270 nan 0.000 0.425 171 E N -0.351 119.866 120.200 0.029 0.000 2.047 171 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 171 E C 1.811 178.435 176.600 0.041 0.000 0.987 171 E CA 1.305 57.724 56.400 0.030 0.000 0.799 171 E CB -0.202 29.512 29.700 0.025 0.000 0.752 171 E HN 0.356 nan 8.360 nan 0.000 0.449 172 I N 1.053 121.649 120.570 0.042 0.000 2.226 172 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 172 I C 1.986 178.137 176.117 0.056 0.000 1.100 172 I CA 1.440 62.771 61.300 0.052 0.000 1.374 172 I CB -1.697 36.327 38.000 0.041 0.000 1.057 172 I HN 0.132 nan 8.210 nan 0.000 0.413 173 T N 1.279 115.860 114.554 0.045 0.000 2.643 173 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 173 T C 1.959 176.699 174.700 0.066 0.000 1.045 173 T CA 2.597 64.728 62.100 0.050 0.000 1.155 173 T CB -0.733 68.163 68.868 0.046 0.000 0.863 173 T HN 0.545 nan 8.240 nan 0.000 0.420 174 T N 1.803 116.393 114.554 0.060 0.000 2.778 174 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 174 T C 1.889 176.638 174.700 0.083 0.000 1.050 174 T CA 1.370 63.508 62.100 0.063 0.000 1.137 174 T CB -0.566 68.331 68.868 0.048 0.000 0.860 174 T HN 0.301 nan 8.240 nan 0.000 0.468 175 N N 1.874 120.629 118.700 0.091 0.000 2.039 175 N HA -0.073 4.667 4.740 -0.000 0.000 0.193 175 N C 1.938 177.563 175.510 0.192 0.000 1.044 175 N CA 1.611 54.739 53.050 0.130 0.000 0.847 175 N CB -0.473 38.090 38.487 0.127 0.000 1.030 175 N HN 0.472 nan 8.380 nan 0.000 0.422 176 L N 1.029 122.349 121.223 0.161 0.000 2.046 176 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 176 L C 2.514 179.487 176.870 0.171 0.000 1.077 176 L CA 1.158 56.089 54.840 0.151 0.000 0.747 176 L CB -0.578 41.532 42.059 0.084 0.000 0.896 176 L HN 0.246 nan 8.230 nan 0.000 0.432 177 E N 0.496 120.772 120.200 0.128 0.000 2.086 177 E HA -0.281 4.069 4.350 -0.000 0.000 0.200 177 E C 1.941 178.614 176.600 0.123 0.000 1.012 177 E CA 2.006 58.472 56.400 0.111 0.000 0.812 177 E CB -0.200 29.551 29.700 0.085 0.000 0.743 177 E HN 0.583 nan 8.360 nan 0.000 0.453 178 N N -0.418 118.361 118.700 0.132 0.000 2.142 178 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 178 N C 1.261 176.860 175.510 0.149 0.000 1.023 178 N CA 0.124 53.245 53.050 0.119 0.000 0.852 178 N CB -0.175 38.376 38.487 0.107 0.000 0.998 178 N HN 0.195 nan 8.380 nan 0.000 0.424 187 E N 2.265 122.166 120.200 -0.498 0.000 2.097 187 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 187 E C 1.961 178.522 176.600 -0.065 0.000 1.000 187 E CA 2.257 58.414 56.400 -0.406 0.000 0.804 187 E CB -0.112 29.189 29.700 -0.665 0.000 0.740 187 E HN -0.060 nan 8.360 nan 0.000 0.454 188 K N 0.076 120.442 120.400 -0.057 0.000 2.148 188 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 188 K C 2.041 178.706 176.600 0.109 0.000 1.050 188 K CA 0.618 56.923 56.287 0.029 0.000 0.942 188 K CB -0.311 32.199 32.500 0.016 0.000 0.724 188 K HN 0.104 nan 8.250 nan 0.000 0.446 189 V N 0.731 120.711 119.914 0.109 0.000 2.591 189 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 189 V C 2.382 178.582 176.094 0.176 0.000 1.053 189 V CA 0.926 63.289 62.300 0.106 0.000 1.068 189 V CB -0.307 31.554 31.823 0.063 0.000 0.689 189 V HN -0.079 nan 8.190 nan 0.000 0.462 190 V N 0.195 120.234 119.914 0.208 0.000 2.358 190 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 190 V C 2.414 178.613 176.094 0.174 0.000 1.047 190 V CA 1.988 64.409 62.300 0.202 0.000 1.035 190 V CB -0.625 31.367 31.823 0.281 0.000 0.658 190 V HN 0.602 nan 8.190 nan 0.000 0.452 191 E N -0.464 119.835 120.200 0.165 0.000 2.077 191 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 191 E C 2.027 178.743 176.600 0.192 0.000 0.989 191 E CA 1.551 58.038 56.400 0.144 0.000 0.800 191 E CB -0.251 29.514 29.700 0.109 0.000 0.746 191 E HN 0.622 nan 8.360 nan 0.000 0.452 192 F N 1.738 121.733 119.950 0.075 0.000 2.102 192 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 192 F C 2.180 178.042 175.800 0.104 0.000 1.105 192 F CA 1.457 59.517 58.000 0.100 0.000 1.239 192 F CB -0.585 38.427 39.000 0.020 0.000 0.991 192 F HN -0.047 nan 8.300 nan 0.000 0.474 193 A N 1.258 124.352 122.820 0.458 0.000 1.859 193 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 193 A C 2.371 180.032 177.584 0.129 0.000 1.198 193 A CA 2.397 54.600 52.037 0.278 0.000 0.629 193 A CB -1.440 17.666 19.000 0.177 0.000 0.830 193 A HN 0.528 nan 8.150 nan 0.000 0.446 194 I N -0.735 119.897 120.570 0.103 0.000 2.264 194 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 194 I C 2.637 178.824 176.117 0.116 0.000 1.111 194 I CA 1.737 63.083 61.300 0.077 0.000 1.382 194 I CB -0.803 37.239 38.000 0.070 0.000 1.060 194 I HN 0.304 nan 8.210 nan 0.000 0.418 195 T N -0.507 114.086 114.554 0.066 0.000 2.595 195 T HA -0.219 4.131 4.350 -0.000 0.000 0.264 195 T C 1.838 176.500 174.700 -0.062 0.000 1.058 195 T CA 1.405 63.500 62.100 -0.008 0.000 1.166 195 T CB -0.501 68.323 68.868 -0.073 0.000 0.863 195 T HN 0.403 nan 8.240 nan 0.000 0.415 196 H N 0.116 119.041 119.070 -0.242 0.000 2.489 196 H HA -0.055 4.501 4.556 -0.000 0.000 0.295 196 H C 2.301 177.600 175.328 -0.049 0.000 1.082 196 H CA 1.527 57.454 56.048 -0.202 0.000 1.295 196 H CB -0.191 29.368 29.762 -0.338 0.000 1.380 196 H HN 0.280 nan 8.280 nan 0.000 0.548 197 M N 0.768 120.444 119.600 0.127 0.000 2.086 197 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 197 M C 2.087 178.510 176.300 0.204 0.000 1.067 197 M CA 1.462 56.865 55.300 0.173 0.000 1.116 197 M CB -0.267 32.447 32.600 0.191 0.000 1.348 197 M HN 0.094 nan 8.290 nan 0.000 0.407 198 I N 0.369 121.064 120.570 0.208 0.000 2.179 198 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 198 I C 1.745 177.838 176.117 -0.040 0.000 1.088 198 I CA 1.484 62.813 61.300 0.048 0.000 1.357 198 I CB -0.831 37.179 38.000 0.016 0.000 1.051 198 I HN 0.312 nan 8.210 nan 0.000 0.409 199 D N 1.098 121.461 120.400 -0.063 0.000 2.123 199 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 199 D C 2.211 178.481 176.300 -0.051 0.000 0.992 199 D CA 1.669 55.612 54.000 -0.095 0.000 0.833 199 D CB -0.283 40.405 40.800 -0.187 0.000 0.954 199 D HN 0.375 nan 8.370 nan 0.000 0.455 200 A N 0.412 123.225 122.820 -0.012 0.000 1.872 200 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 200 A C 2.264 179.854 177.584 0.010 0.000 1.187 200 A CA 0.729 52.774 52.037 0.013 0.000 0.614 200 A CB -0.635 18.393 19.000 0.047 0.000 0.826 200 A HN 0.195 nan 8.150 nan 0.000 0.442 201 L N -0.893 120.343 121.223 0.021 0.000 2.395 201 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 201 L C 1.485 178.329 176.870 -0.044 0.000 1.130 201 L CA 0.516 55.361 54.840 0.008 0.000 0.826 201 L CB -0.646 41.446 42.059 0.055 0.000 0.941 201 L HN 0.602 nan 8.230 nan 0.000 0.451 202 G N 1.595 110.355 108.800 -0.066 0.000 2.333 202 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.296 202 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.296 202 G C -0.056 174.755 174.900 -0.148 0.000 1.059 202 G CA 0.474 45.519 45.100 -0.092 0.000 1.050 202 G HN 0.319 nan 8.290 nan 0.000 0.508 203 T N -0.894 113.512 114.554 -0.247 0.000 2.894 203 T HA 0.550 4.900 4.350 -0.000 0.000 0.309 203 T C -0.745 173.591 174.700 -0.607 0.000 1.208 203 T CA -0.737 61.123 62.100 -0.399 0.000 1.016 203 T CB 2.334 70.917 68.868 -0.475 0.000 1.192 203 T HN 0.293 nan 8.240 nan 0.000 0.491 204 E N 0.655 120.555 120.200 -0.499 0.000 2.231 204 E HA 0.689 5.039 4.350 -0.000 0.000 0.277 204 E C -1.462 174.842 176.600 -0.494 0.000 0.999 204 E CA -0.441 55.724 56.400 -0.392 0.000 0.827 204 E CB 0.666 30.259 29.700 -0.177 0.000 1.101 204 E HN 0.430 nan 8.360 nan 0.000 0.393 205 F N 1.048 120.994 119.950 -0.007 0.000 2.561 205 F HA 0.463 4.990 4.527 -0.000 0.000 0.321 205 F C 0.690 176.491 175.800 0.001 0.000 1.065 205 F CA -0.850 57.148 58.000 -0.003 0.000 0.934 205 F CB 1.846 40.846 39.000 0.000 0.000 1.215 205 F HN 0.467 nan 8.300 nan 0.000 0.471 206 S N 0.650 116.480 115.700 0.217 0.000 2.748 206 S HA 0.353 4.823 4.470 -0.000 0.000 0.299 206 S C 0.625 175.288 174.600 0.104 0.000 1.119 206 S CA -0.706 57.565 58.200 0.118 0.000 0.997 206 S CB 1.369 64.616 63.200 0.078 0.000 1.223 206 S HN 0.772 nan 8.310 nan 0.000 0.541 207 K N 0.060 120.499 120.400 0.065 0.000 2.486 207 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 207 K C 0.140 176.759 176.600 0.032 0.000 1.033 207 K CA 0.592 56.906 56.287 0.045 0.000 1.004 207 K CB -0.450 32.073 32.500 0.038 0.000 0.798 207 K HN 0.429 nan 8.250 nan 0.000 0.495 208 N N 1.031 119.756 118.700 0.041 0.000 2.204 208 N HA 0.021 4.761 4.740 -0.000 0.000 0.219 208 N C -0.307 175.224 175.510 0.035 0.000 1.151 208 N CA 0.123 53.191 53.050 0.030 0.000 0.867 208 N CB 0.864 39.369 38.487 0.030 0.000 1.043 208 N HN 0.208 nan 8.380 nan 0.000 0.516 209 D N 0.161 120.592 120.400 0.052 0.000 2.369 209 D HA 0.237 4.877 4.640 -0.000 0.000 0.211 209 D C 0.565 176.832 176.300 -0.056 0.000 1.077 209 D CA 0.218 54.263 54.000 0.075 0.000 0.842 209 D CB 1.390 42.343 40.800 0.255 0.000 0.947 209 D HN 0.178 nan 8.370 nan 0.000 0.509 210 L N -0.215 120.946 121.223 -0.103 0.000 2.257 210 L HA 0.547 4.887 4.340 -0.000 0.000 0.257 210 L C -0.418 176.390 176.870 -0.105 0.000 1.033 210 L CA -0.839 53.885 54.840 -0.193 0.000 0.835 210 L CB 2.609 44.509 42.059 -0.265 0.000 1.398 210 L HN -0.279 nan 8.230 nan 0.000 0.429 211 E N 0.366 120.500 120.200 -0.111 0.000 2.349 211 E HA 0.487 4.837 4.350 -0.000 0.000 0.290 211 E C -2.056 174.496 176.600 -0.079 0.000 0.901 211 E CA -0.363 55.994 56.400 -0.071 0.000 0.800 211 E CB 2.358 32.030 29.700 -0.046 0.000 1.303 211 E HN 0.266 nan 8.360 nan 0.000 0.397 212 V N 2.339 122.206 119.914 -0.079 0.000 2.680 212 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 212 V C 0.336 176.326 176.094 -0.175 0.000 1.052 212 V CA -0.506 61.736 62.300 -0.097 0.000 0.908 212 V CB 1.940 33.725 31.823 -0.064 0.000 1.001 212 V HN 0.696 nan 8.190 nan 0.000 0.431 213 G N 1.957 110.632 108.800 -0.209 0.000 2.591 213 G HA2 0.698 4.658 3.960 -0.000 0.000 0.306 213 G HA3 0.698 4.658 3.960 -0.000 0.000 0.306 213 G C -1.578 172.997 174.900 -0.542 0.000 1.334 213 G CA -0.558 44.294 45.100 -0.414 0.000 0.981 213 G HN 0.590 nan 8.290 nan 0.000 0.491 214 V N 0.399 119.641 119.914 -1.120 0.000 2.709 214 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 214 V C 0.036 175.590 176.094 -0.901 0.000 1.062 214 V CA -0.904 60.786 62.300 -1.016 0.000 0.901 214 V CB 1.721 32.633 31.823 -1.519 0.000 1.003 214 V HN 1.209 nan 8.190 nan 0.000 0.425 215 A N 2.790 125.443 122.820 -0.279 0.000 2.304 215 A HA 0.910 5.230 4.320 -0.000 0.000 0.314 215 A C 0.026 177.609 177.584 -0.001 0.000 1.187 215 A CA -0.189 51.855 52.037 0.013 0.000 0.810 215 A CB 1.355 20.477 19.000 0.205 0.000 1.183 215 A HN 1.034 nan 8.150 nan 0.000 0.487 216 T N -0.780 113.813 114.554 0.065 0.000 2.883 216 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 216 T C -0.104 174.663 174.700 0.112 0.000 1.041 216 T CA -0.907 61.257 62.100 0.106 0.000 1.007 216 T CB 0.793 69.758 68.868 0.161 0.000 1.220 216 T HN 0.519 nan 8.240 nan 0.000 0.552 217 K N 1.707 122.169 120.400 0.104 0.000 2.436 217 K HA 0.190 4.510 4.320 -0.000 0.000 0.282 217 K C -0.025 176.630 176.600 0.091 0.000 1.044 217 K CA 0.707 57.047 56.287 0.088 0.000 1.028 217 K CB -1.171 31.376 32.500 0.077 0.000 0.919 217 K HN 0.711 nan 8.250 nan 0.000 0.474 221 F N 6.061 126.071 119.950 0.100 0.000 2.518 221 F HA 0.709 5.236 4.527 -0.000 0.000 0.323 221 F C -1.658 174.171 175.800 0.047 0.000 1.129 221 F CA -0.562 57.425 58.000 -0.022 0.000 0.920 221 F CB 0.919 39.894 39.000 -0.043 0.000 1.160 221 F HN 0.425 nan 8.300 nan 0.000 0.440 222 F N 1.972 121.373 119.950 -0.914 0.000 2.629 222 F HA 0.820 5.347 4.527 -0.000 0.000 0.316 222 F C -0.878 174.413 175.800 -0.849 0.000 1.081 222 F CA -0.958 56.630 58.000 -0.685 0.000 0.954 222 F CB 1.368 40.125 39.000 -0.405 0.000 1.337 222 F HN 0.523 nan 8.300 nan 0.000 0.474 223 T N 0.235 114.561 114.554 -0.380 0.000 2.888 223 T HA 0.720 5.070 4.350 -0.000 0.000 0.284 223 T C -0.596 174.047 174.700 -0.095 0.000 1.017 223 T CA -0.840 61.066 62.100 -0.323 0.000 1.022 223 T CB 1.422 70.182 68.868 -0.179 0.000 1.013 223 T HN 0.784 nan 8.240 nan 0.000 0.465 224 L N 2.667 123.838 121.223 -0.086 0.000 2.399 224 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 224 L C 1.153 178.034 176.870 0.018 0.000 1.114 224 L CA -0.966 53.889 54.840 0.025 0.000 0.804 224 L CB 1.241 43.336 42.059 0.059 0.000 1.146 224 L HN 0.979 nan 8.230 nan 0.000 0.451 225 S N 0.785 116.510 115.700 0.042 0.000 2.693 225 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 225 S C 1.047 175.664 174.600 0.029 0.000 1.192 225 S CA -0.209 58.006 58.200 0.026 0.000 0.994 225 S CB 1.640 64.857 63.200 0.028 0.000 1.012 225 S HN 0.709 nan 8.310 nan 0.000 0.550 226 A N 1.336 124.168 122.820 0.020 0.000 1.896 226 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 226 A C 2.153 179.757 177.584 0.032 0.000 1.206 226 A CA 2.025 54.075 52.037 0.022 0.000 0.647 226 A CB -1.260 17.751 19.000 0.018 0.000 0.828 226 A HN 0.882 nan 8.150 nan 0.000 0.455 227 E N 0.164 120.384 120.200 0.033 0.000 2.085 227 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 227 E C 1.789 178.422 176.600 0.053 0.000 0.994 227 E CA 1.499 57.922 56.400 0.038 0.000 0.801 227 E CB -0.826 28.893 29.700 0.032 0.000 0.743 227 E HN 0.831 nan 8.360 nan 0.000 0.453 228 N N 0.263 119.006 118.700 0.071 0.000 2.149 228 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 228 N C 1.974 177.551 175.510 0.112 0.000 1.019 228 N CA 0.899 54.018 53.050 0.114 0.000 0.857 228 N CB -0.164 38.419 38.487 0.160 0.000 0.997 228 N HN 0.109 nan 8.380 nan 0.000 0.426 229 I N 0.765 121.385 120.570 0.082 0.000 2.193 229 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 229 I C 2.486 178.638 176.117 0.058 0.000 1.084 229 I CA 0.848 62.190 61.300 0.069 0.000 1.365 229 I CB -0.229 37.794 38.000 0.039 0.000 1.064 229 I HN 0.019 nan 8.210 nan 0.000 0.410 230 E N 1.441 121.671 120.200 0.049 0.000 2.136 230 E HA -0.339 4.011 4.350 -0.000 0.000 0.202 230 E C 2.007 178.632 176.600 0.041 0.000 1.019 230 E CA 2.139 58.565 56.400 0.043 0.000 0.819 230 E CB -0.270 29.451 29.700 0.036 0.000 0.739 230 E HN 0.551 nan 8.360 nan 0.000 0.458 231 E N -0.677 119.548 120.200 0.041 0.000 2.106 231 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 231 E C 2.208 178.826 176.600 0.030 0.000 0.984 231 E CA 0.980 57.399 56.400 0.031 0.000 0.806 231 E CB -0.116 29.602 29.700 0.030 0.000 0.750 231 E HN 0.084 nan 8.360 nan 0.000 0.458 232 R N -0.130 120.398 120.500 0.048 0.000 2.090 232 R HA -0.043 4.296 4.340 -0.000 0.000 0.228 232 R C 2.218 178.549 176.300 0.051 0.000 1.110 232 R CA 0.680 56.810 56.100 0.050 0.000 0.973 232 R CB -0.342 30.009 30.300 0.086 0.000 0.869 232 R HN 0.202 nan 8.270 nan 0.000 0.440 233 L N -0.406 120.850 121.223 0.056 0.000 2.046 233 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 233 L C 2.107 179.005 176.870 0.046 0.000 1.077 233 L CA 1.385 56.261 54.840 0.061 0.000 0.747 233 L CB -0.648 41.453 42.059 0.069 0.000 0.896 233 L HN 0.018 nan 8.230 nan 0.000 0.432 234 V N -0.394 119.542 119.914 0.035 0.000 2.287 234 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 234 V C 2.725 178.831 176.094 0.020 0.000 1.053 234 V CA 1.628 63.943 62.300 0.025 0.000 1.027 234 V CB -1.175 30.660 31.823 0.019 0.000 0.646 234 V HN 0.533 nan 8.190 nan 0.000 0.447 235 A N 0.875 123.706 122.820 0.019 0.000 1.892 235 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 235 A C 2.154 179.751 177.584 0.021 0.000 1.188 235 A CA 2.464 54.509 52.037 0.014 0.000 0.631 235 A CB -0.736 18.269 19.000 0.008 0.000 0.822 235 A HN 0.744 nan 8.150 nan 0.000 0.447 236 I N -2.907 117.681 120.570 0.031 0.000 2.394 236 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 236 I C 2.391 178.520 176.117 0.021 0.000 1.136 236 I CA 1.307 62.626 61.300 0.031 0.000 1.425 236 I CB -0.571 37.455 38.000 0.042 0.000 1.079 236 I HN 0.194 nan 8.210 nan 0.000 0.425 237 A N 1.489 124.322 122.820 0.021 0.000 1.902 237 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 237 A C 1.673 179.262 177.584 0.008 0.000 1.181 237 A CA 1.336 53.380 52.037 0.013 0.000 0.623 237 A CB -0.733 18.276 19.000 0.015 0.000 0.818 237 A HN 0.649 nan 8.150 nan 0.000 0.443 238 E N -0.458 119.747 120.200 0.009 0.000 2.261 238 E HA 0.171 4.521 4.350 -0.000 0.000 0.308 238 E C 0.293 176.897 176.600 0.007 0.000 1.400 238 E CA -0.059 56.345 56.400 0.006 0.000 1.542 238 E CB 0.028 29.732 29.700 0.005 0.000 1.369 238 E HN 0.680 nan 8.360 nan 0.000 0.493 239 Q N 0.156 119.960 119.800 0.006 0.000 1.559 239 Q HA 0.005 4.345 4.340 -0.000 0.000 0.164 239 Q C -0.465 175.536 176.000 0.001 0.000 0.668 239 Q CA 0.010 55.818 55.803 0.007 0.000 0.705 239 Q CB 0.746 29.492 28.738 0.014 0.000 1.180 239 Q HN 0.226 nan 8.270 nan 0.000 0.369 240 D N 0.000 120.398 120.400 -0.003 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 240 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683