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 3ec7_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLKAGIVGIG XIGSDHLRRL ANTVSGVEVV AVCDIVAGRA QAALDKYAIE DATA SEQUENCE AKDYNDYHDL INDKDVEVVI ITASNEAHAD VAVAALNANK YVFCEKPLAV DATA SEQUENCE TAADCQRVIE AEQKNGKRXV QIGFXRRYDK GYVQLKNIID SGEIGQPLXV DATA SEQUENCE HGRHYNASTV PEYKTPQAIY ETLIHEIDVX HWLLNEDYKT VKVYFPRQSS DATA SEQUENCE LVTTLRDPQL VVXETTSGIN IVVEVFVNCQ YGYDIHCDVT GEKGXAELPT DATA SEQUENCE VASAAVRKAA KYSTDILVDW KQRFIDAYDI EFQDFFDRLN AGLPPAGPTS DATA SEQUENCE WDGYLAAVTA DACVKSQETG NTEIVELPSK PDFYK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.684 174.700 -0.027 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 3 L N 2.321 123.533 121.223 -0.019 0.000 2.357 3 L HA 0.556 4.897 4.340 0.002 0.000 0.273 3 L C 0.473 177.345 176.870 0.004 0.000 1.080 3 L CA -0.815 54.050 54.840 0.041 0.000 0.803 3 L CB 0.952 43.115 42.059 0.174 0.000 1.174 3 L HN 0.392 nan 8.230 nan 0.000 0.443 4 K N 2.273 122.702 120.400 0.047 0.000 2.234 4 K HA 0.651 4.972 4.320 0.002 0.000 0.277 4 K C -0.570 176.085 176.600 0.092 0.000 1.038 4 K CA -0.323 55.987 56.287 0.038 0.000 0.888 4 K CB 1.548 34.074 32.500 0.043 0.000 1.091 4 K HN 0.661 nan 8.250 nan 0.000 0.467 5 A N 1.985 124.844 122.820 0.066 0.000 2.340 5 A HA 0.755 5.076 4.320 0.002 0.000 0.331 5 A C -0.255 177.384 177.584 0.092 0.000 1.140 5 A CA -0.728 51.381 52.037 0.120 0.000 0.801 5 A CB 1.461 20.533 19.000 0.120 0.000 1.234 5 A HN 0.738 nan 8.150 nan 0.000 0.469 6 G N 1.073 109.946 108.800 0.121 0.000 2.557 6 G HA2 0.548 4.509 3.960 0.002 0.000 0.310 6 G HA3 0.548 4.509 3.960 0.002 0.000 0.310 6 G C -0.645 174.320 174.900 0.108 0.000 1.328 6 G CA -0.429 44.741 45.100 0.117 0.000 0.945 6 G HN 0.652 nan 8.290 nan 0.000 0.494 7 I N 2.200 122.822 120.570 0.087 0.000 2.352 7 I HA 0.145 4.316 4.170 0.002 0.000 0.290 7 I C -0.049 176.125 176.117 0.094 0.000 1.036 7 I CA -0.562 60.785 61.300 0.079 0.000 1.336 7 I CB 1.681 39.712 38.000 0.050 0.000 1.407 7 I HN 0.016 nan 8.210 nan 0.000 0.497 8 V N 6.096 126.059 119.914 0.082 0.000 2.348 8 V HA 0.641 4.762 4.120 0.002 0.000 0.270 8 V C 0.546 176.680 176.094 0.065 0.000 1.037 8 V CA -0.365 61.979 62.300 0.073 0.000 0.872 8 V CB 0.582 32.414 31.823 0.014 0.000 1.002 8 V HN 1.072 nan 8.190 nan 0.000 0.464 9 G N 5.922 114.771 108.800 0.081 0.000 2.826 9 G HA2 -0.117 3.844 3.960 0.002 0.000 0.623 9 G HA3 -0.117 3.844 3.960 0.002 0.000 0.623 9 G C -0.631 174.311 174.900 0.070 0.000 1.127 9 G CA -0.921 44.224 45.100 0.075 0.000 1.165 9 G HN 0.545 nan 8.290 nan 0.000 0.504 10 I N 2.530 123.140 120.570 0.067 0.000 2.261 10 I HA 0.362 4.533 4.170 0.002 0.000 0.285 10 I C 1.296 177.443 176.117 0.050 0.000 1.113 10 I CA 0.363 61.698 61.300 0.058 0.000 1.377 10 I CB -0.308 37.730 38.000 0.064 0.000 1.530 10 I HN 0.496 nan 8.210 nan 0.000 0.607 14 G N 1.139 109.886 108.800 -0.088 0.000 2.476 14 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 14 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 14 G C 1.432 176.321 174.900 -0.019 0.000 1.164 14 G CA 1.654 46.748 45.100 -0.010 0.000 0.768 14 G HN 0.471 nan 8.290 nan 0.000 0.560 15 S N 1.194 116.888 115.700 -0.010 0.000 2.368 15 S HA -0.075 4.396 4.470 0.002 0.000 0.224 15 S C 1.862 176.406 174.600 -0.093 0.000 1.029 15 S CA 1.345 59.566 58.200 0.036 0.000 0.988 15 S CB -0.273 63.031 63.200 0.173 0.000 0.838 15 S HN 0.333 nan 8.310 nan 0.000 0.462 16 D N 1.090 121.419 120.400 -0.119 0.000 2.117 16 D HA -0.094 4.547 4.640 0.002 0.000 0.197 16 D C 1.784 178.015 176.300 -0.114 0.000 0.987 16 D CA 1.148 55.048 54.000 -0.167 0.000 0.829 16 D CB -0.446 40.223 40.800 -0.218 0.000 0.961 16 D HN 0.392 nan 8.370 nan 0.000 0.460 17 H N -0.050 118.942 119.070 -0.131 0.000 2.423 17 H HA -0.010 4.547 4.556 0.002 0.000 0.297 17 H C 2.072 177.250 175.328 -0.250 0.000 1.075 17 H CA 0.309 56.273 56.048 -0.139 0.000 1.342 17 H CB -0.519 29.223 29.762 -0.034 0.000 1.395 17 H HN 0.101 nan 8.280 nan 0.000 0.530 18 L N 1.099 122.262 121.223 -0.100 0.000 2.017 18 L HA -0.130 4.211 4.340 0.002 0.000 0.208 18 L C 2.580 179.261 176.870 -0.316 0.000 1.073 18 L CA 1.743 56.473 54.840 -0.183 0.000 0.745 18 L CB -0.538 41.448 42.059 -0.121 0.000 0.894 18 L HN 0.054 nan 8.230 nan 0.000 0.432 19 R N -0.527 119.666 120.500 -0.511 0.000 2.081 19 R HA -0.206 4.135 4.340 0.002 0.000 0.235 19 R C 2.563 178.678 176.300 -0.309 0.000 1.131 19 R CA 1.667 57.398 56.100 -0.615 0.000 0.960 19 R CB -0.291 29.477 30.300 -0.887 0.000 0.856 19 R HN 0.478 nan 8.270 nan 0.000 0.436 20 R N 0.573 120.941 120.500 -0.221 0.000 2.062 20 R HA -0.097 4.244 4.340 0.002 0.000 0.231 20 R C 2.305 178.475 176.300 -0.217 0.000 1.136 20 R CA 1.604 57.622 56.100 -0.137 0.000 0.948 20 R CB -0.454 29.847 30.300 0.001 0.000 0.845 20 R HN 0.264 nan 8.270 nan 0.000 0.430 21 L N 0.564 121.586 121.223 -0.335 0.000 2.131 21 L HA -0.074 4.267 4.340 0.002 0.000 0.210 21 L C 2.733 179.419 176.870 -0.306 0.000 1.092 21 L CA 1.197 55.787 54.840 -0.416 0.000 0.759 21 L CB -0.454 41.293 42.059 -0.520 0.000 0.903 21 L HN 0.395 nan 8.230 nan 0.000 0.435 22 A N -0.263 122.412 122.820 -0.241 0.000 1.970 22 A HA -0.096 4.225 4.320 0.002 0.000 0.216 22 A C 1.985 179.480 177.584 -0.149 0.000 1.170 22 A CA 1.388 53.316 52.037 -0.183 0.000 0.645 22 A CB -0.177 18.732 19.000 -0.151 0.000 0.816 22 A HN 0.410 nan 8.150 nan 0.000 0.447 23 N N -1.726 116.888 118.700 -0.144 0.000 2.516 23 N HA 0.012 4.753 4.740 0.002 0.000 0.197 23 N C 1.224 176.685 175.510 -0.080 0.000 1.064 23 N CA 1.576 54.567 53.050 -0.098 0.000 0.866 23 N CB -0.016 38.422 38.487 -0.082 0.000 1.255 23 N HN 0.342 nan 8.380 nan 0.000 0.447 24 T N 0.398 114.901 114.554 -0.084 0.000 3.037 24 T HA 0.221 4.572 4.350 0.002 0.000 0.252 24 T C 0.704 175.372 174.700 -0.053 0.000 1.073 24 T CA 0.135 62.206 62.100 -0.048 0.000 1.091 24 T CB 0.792 69.650 68.868 -0.017 0.000 0.935 24 T HN -0.158 nan 8.240 nan 0.000 0.488 25 V N 3.527 123.378 119.914 -0.105 0.000 2.370 25 V HA 0.468 4.589 4.120 0.002 0.000 0.279 25 V C 0.265 176.267 176.094 -0.153 0.000 1.029 25 V CA -1.143 61.089 62.300 -0.113 0.000 0.870 25 V CB 1.234 32.959 31.823 -0.163 0.000 0.984 25 V HN 0.429 nan 8.190 nan 0.000 0.451 26 S N 2.891 118.534 115.700 -0.095 0.000 2.586 26 S HA 0.673 5.144 4.470 0.002 0.000 0.274 26 S C 1.014 175.543 174.600 -0.118 0.000 1.281 26 S CA 0.205 58.347 58.200 -0.098 0.000 1.035 26 S CB 1.392 64.563 63.200 -0.048 0.000 0.962 26 S HN 2.129 nan 8.310 nan 0.000 0.512 27 G N -0.409 108.312 108.800 -0.132 0.000 2.141 27 G HA2 -0.129 3.832 3.960 0.002 0.000 0.242 27 G HA3 -0.129 3.832 3.960 0.002 0.000 0.242 27 G C -0.157 174.581 174.900 -0.270 0.000 0.982 27 G CA 0.050 45.076 45.100 -0.123 0.000 0.662 27 G HN 1.683 nan 8.290 nan 0.000 0.527 28 V N -0.773 118.899 119.914 -0.403 0.000 3.048 28 V HA 0.816 4.937 4.120 0.002 0.000 0.303 28 V C -1.285 174.596 176.094 -0.355 0.000 1.214 28 V CA -0.555 61.409 62.300 -0.559 0.000 0.984 28 V CB 2.138 33.162 31.823 -1.332 0.000 1.054 28 V HN 0.355 nan 8.190 nan 0.000 0.430 29 E N 2.979 123.025 120.200 -0.256 0.000 2.292 29 E HA 0.564 4.915 4.350 0.002 0.000 0.272 29 E C -1.613 174.907 176.600 -0.133 0.000 0.881 29 E CA -0.686 55.612 56.400 -0.171 0.000 0.754 29 E CB 2.526 32.161 29.700 -0.108 0.000 1.201 29 E HN 0.576 nan 8.360 nan 0.000 0.425 30 V N 4.456 124.300 119.914 -0.116 0.000 2.427 30 V HA 0.031 4.152 4.120 0.002 0.000 0.268 30 V C 1.185 177.264 176.094 -0.026 0.000 1.046 30 V CA 0.007 62.264 62.300 -0.071 0.000 0.970 30 V CB 0.748 32.523 31.823 -0.080 0.000 1.001 30 V HN 0.649 nan 8.190 nan 0.000 0.476 31 V N 2.046 121.966 119.914 0.010 0.000 3.565 31 V HA 0.717 4.838 4.120 0.002 0.000 0.260 31 V C 0.666 176.796 176.094 0.061 0.000 1.231 31 V CA 0.772 63.091 62.300 0.032 0.000 1.100 31 V CB 0.079 31.929 31.823 0.045 0.000 0.807 31 V HN 0.864 nan 8.190 nan 0.000 0.454 32 A N 0.230 123.102 122.820 0.088 0.000 2.594 32 A HA 0.858 5.179 4.320 0.002 0.000 0.295 32 A C -0.825 176.833 177.584 0.123 0.000 1.071 32 A CA 0.054 52.172 52.037 0.134 0.000 0.685 32 A CB 2.038 21.239 19.000 0.335 0.000 1.285 32 A HN 1.339 nan 8.150 nan 0.000 0.405 33 V N -2.457 117.527 119.914 0.116 0.000 3.141 33 V HA 0.931 5.052 4.120 0.002 0.000 0.312 33 V C -0.359 175.832 176.094 0.162 0.000 1.157 33 V CA -0.721 61.646 62.300 0.112 0.000 1.041 33 V CB 1.134 32.994 31.823 0.060 0.000 1.071 33 V HN 2.157 nan 8.190 nan 0.000 0.441 34 C N 1.716 121.104 119.300 0.146 0.000 2.989 34 C HA 0.745 5.206 4.460 0.002 0.000 0.397 34 C C -1.880 173.190 174.990 0.133 0.000 1.022 34 C CA 0.024 59.146 59.018 0.173 0.000 1.232 34 C CB 0.219 28.097 27.740 0.231 0.000 1.638 34 C HN 1.240 nan 8.230 nan 0.000 0.534 35 D N 2.872 123.345 120.400 0.121 0.000 2.736 35 D HA 0.383 5.024 4.640 0.002 0.000 0.223 35 D C 0.728 177.088 176.300 0.101 0.000 1.231 35 D CA -0.365 53.697 54.000 0.103 0.000 0.818 35 D CB 1.769 42.615 40.800 0.077 0.000 1.587 35 D HN 0.681 nan 8.370 nan 0.000 0.463 36 I N -0.549 120.080 120.570 0.098 0.000 2.928 36 I HA 0.113 4.284 4.170 0.002 0.000 0.266 36 I C 0.481 176.636 176.117 0.063 0.000 1.234 36 I CA 0.152 61.504 61.300 0.087 0.000 1.483 36 I CB 0.065 38.120 38.000 0.092 0.000 1.097 36 I HN -0.031 nan 8.210 nan 0.000 0.455 37 V N 3.772 123.719 119.914 0.055 0.000 2.356 37 V HA 0.467 4.588 4.120 0.002 0.000 0.258 37 V C 1.096 177.213 176.094 0.039 0.000 1.065 37 V CA -0.643 61.682 62.300 0.042 0.000 0.935 37 V CB -0.148 31.697 31.823 0.036 0.000 1.061 37 V HN 0.416 nan 8.190 nan 0.000 0.484 38 A N 4.413 127.254 122.820 0.035 0.000 2.587 38 A HA 0.456 4.777 4.320 0.002 0.000 0.235 38 A C 1.636 179.234 177.584 0.022 0.000 1.044 38 A CA 0.925 52.980 52.037 0.029 0.000 0.754 38 A CB -0.357 18.657 19.000 0.024 0.000 0.968 38 A HN 1.933 nan 8.150 nan 0.000 0.509 39 G N 1.675 110.487 108.800 0.019 0.000 2.812 39 G HA2 -0.379 3.582 3.960 0.002 0.000 0.219 39 G HA3 -0.379 3.582 3.960 0.002 0.000 0.219 39 G C 1.424 176.334 174.900 0.016 0.000 1.275 39 G CA 1.154 46.261 45.100 0.012 0.000 0.769 39 G HN 1.058 nan 8.290 nan 0.000 0.527 40 R N 1.214 121.728 120.500 0.023 0.000 2.168 40 R HA -0.120 4.221 4.340 0.002 0.000 0.242 40 R C 3.017 179.338 176.300 0.035 0.000 1.123 40 R CA 3.541 59.659 56.100 0.029 0.000 0.928 40 R CB -0.744 29.578 30.300 0.036 0.000 0.873 40 R HN 1.041 nan 8.270 nan 0.000 0.434 41 A N -0.111 122.734 122.820 0.041 0.000 1.908 41 A HA -0.261 4.060 4.320 0.002 0.000 0.218 41 A C 2.105 179.709 177.584 0.034 0.000 1.181 41 A CA 1.818 53.882 52.037 0.046 0.000 0.627 41 A CB -0.651 18.380 19.000 0.052 0.000 0.818 41 A HN 0.528 nan 8.150 nan 0.000 0.445 42 Q N -0.388 119.423 119.800 0.019 0.000 2.123 42 Q HA 0.059 4.400 4.340 0.002 0.000 0.199 42 Q C 2.093 178.097 176.000 0.007 0.000 0.966 42 Q CA 1.871 57.679 55.803 0.007 0.000 0.845 42 Q CB -0.649 28.086 28.738 -0.004 0.000 0.907 42 Q HN 0.555 nan 8.270 nan 0.000 0.439 43 A N 0.442 123.265 122.820 0.005 0.000 1.865 43 A HA -0.150 4.171 4.320 0.002 0.000 0.217 43 A C 2.303 179.878 177.584 -0.014 0.000 1.191 43 A CA 2.262 54.293 52.037 -0.011 0.000 0.623 43 A CB -1.340 17.654 19.000 -0.010 0.000 0.826 43 A HN 0.505 nan 8.150 nan 0.000 0.444 44 A N -0.426 122.410 122.820 0.026 0.000 1.902 44 A HA -0.052 4.269 4.320 0.002 0.000 0.217 44 A C 2.199 179.874 177.584 0.152 0.000 1.181 44 A CA 1.506 53.598 52.037 0.092 0.000 0.623 44 A CB -0.637 18.459 19.000 0.159 0.000 0.818 44 A HN 0.491 nan 8.150 nan 0.000 0.443 45 L N -0.399 120.881 121.223 0.096 0.000 1.971 45 L HA -0.261 4.080 4.340 0.002 0.000 0.215 45 L C 2.332 179.236 176.870 0.055 0.000 1.072 45 L CA 1.925 56.813 54.840 0.081 0.000 0.758 45 L CB -0.905 41.174 42.059 0.033 0.000 0.889 45 L HN 0.350 nan 8.230 nan 0.000 0.433 46 D N -0.027 120.379 120.400 0.009 0.000 2.104 46 D HA -0.199 4.442 4.640 0.002 0.000 0.194 46 D C 2.163 178.428 176.300 -0.058 0.000 0.994 46 D CA 1.187 55.175 54.000 -0.020 0.000 0.830 46 D CB -0.177 40.605 40.800 -0.029 0.000 0.959 46 D HN 0.219 nan 8.370 nan 0.000 0.452 47 K N -0.394 119.930 120.400 -0.126 0.000 2.074 47 K HA -0.166 4.155 4.320 0.002 0.000 0.209 47 K C 1.364 177.757 176.600 -0.345 0.000 1.048 47 K CA 1.078 57.186 56.287 -0.298 0.000 0.926 47 K CB -0.110 32.090 32.500 -0.501 0.000 0.713 47 K HN 0.294 nan 8.250 nan 0.000 0.444 48 Y N -0.591 119.696 120.300 -0.022 0.000 2.485 48 Y HA 0.310 4.861 4.550 0.002 0.000 0.260 48 Y C 0.426 176.311 175.900 -0.025 0.000 1.173 48 Y CA -0.005 58.081 58.100 -0.024 0.000 1.252 48 Y CB 0.376 38.819 38.460 -0.028 0.000 1.123 48 Y HN 0.026 nan 8.280 nan 0.000 0.524 49 A N 0.873 123.738 122.820 0.075 0.000 2.560 49 A HA -0.249 4.072 4.320 0.002 0.000 0.299 49 A C -0.209 177.402 177.584 0.046 0.000 1.484 49 A CA 0.590 52.652 52.037 0.041 0.000 0.749 49 A CB -2.478 16.536 19.000 0.024 0.000 1.072 49 A HN 0.461 nan 8.150 nan 0.000 0.426 50 I N -0.322 120.282 120.570 0.056 0.000 2.378 50 I HA 0.337 4.508 4.170 0.002 0.000 0.291 50 I C 0.416 176.540 176.117 0.011 0.000 0.992 50 I CA -0.331 60.988 61.300 0.032 0.000 1.154 50 I CB 1.725 39.749 38.000 0.040 0.000 1.315 50 I HN 0.473 nan 8.210 nan 0.000 0.448 51 E N 5.543 125.740 120.200 -0.004 0.000 2.046 51 E HA 0.649 5.000 4.350 0.002 0.000 0.279 51 E C -0.949 175.641 176.600 -0.017 0.000 0.989 51 E CA -0.273 56.120 56.400 -0.012 0.000 0.798 51 E CB 0.963 30.655 29.700 -0.014 0.000 1.086 51 E HN 0.690 nan 8.360 nan 0.000 0.399 52 A N 4.179 126.986 122.820 -0.022 0.000 2.556 52 A HA 0.472 4.793 4.320 0.002 0.000 0.294 52 A C -1.030 176.518 177.584 -0.061 0.000 1.091 52 A CA -0.964 51.058 52.037 -0.025 0.000 0.704 52 A CB 1.225 20.219 19.000 -0.010 0.000 1.300 52 A HN 0.515 nan 8.150 nan 0.000 0.406 53 K N 1.367 121.716 120.400 -0.085 0.000 2.383 53 K HA 0.192 4.513 4.320 0.002 0.000 0.286 53 K C -1.051 175.339 176.600 -0.351 0.000 1.051 53 K CA 0.009 56.159 56.287 -0.229 0.000 0.974 53 K CB 0.644 33.001 32.500 -0.238 0.000 0.968 53 K HN 0.698 nan 8.250 nan 0.000 0.475 54 D N 1.364 121.544 120.400 -0.366 0.000 2.302 54 D HA 0.184 4.825 4.640 0.002 0.000 0.248 54 D C -1.277 174.720 176.300 -0.505 0.000 1.094 54 D CA 0.138 53.972 54.000 -0.275 0.000 0.897 54 D CB 0.496 41.212 40.800 -0.140 0.000 1.200 54 D HN 0.232 nan 8.370 nan 0.000 0.429 55 Y N 1.769 122.095 120.300 0.044 0.000 2.433 55 Y HA 0.299 4.850 4.550 0.002 0.000 0.337 55 Y C 0.738 176.670 175.900 0.053 0.000 1.026 55 Y CA -0.913 57.215 58.100 0.047 0.000 1.037 55 Y CB 1.677 40.172 38.460 0.058 0.000 1.245 55 Y HN 0.355 nan 8.280 nan 0.000 0.443 56 N N 0.459 119.283 118.700 0.208 0.000 2.251 56 N HA -0.096 4.645 4.740 0.002 0.000 0.181 56 N C -0.236 175.359 175.510 0.140 0.000 1.019 56 N CA 0.937 54.071 53.050 0.140 0.000 0.862 56 N CB 0.337 38.879 38.487 0.092 0.000 0.992 56 N HN 0.675 nan 8.380 nan 0.000 0.429 57 D N -0.098 120.376 120.400 0.123 0.000 2.177 57 D HA -0.000 4.641 4.640 0.002 0.000 0.247 57 D C 0.735 177.044 176.300 0.016 0.000 1.063 57 D CA -0.519 53.505 54.000 0.040 0.000 0.867 57 D CB 1.294 42.085 40.800 -0.016 0.000 1.168 57 D HN 0.142 nan 8.370 nan 0.000 0.445 58 Y N 2.607 122.939 120.300 0.053 0.000 2.457 58 Y HA -0.015 4.536 4.550 0.002 0.000 0.292 58 Y C 1.736 177.568 175.900 -0.114 0.000 1.125 58 Y CA 0.938 59.016 58.100 -0.037 0.000 1.254 58 Y CB -0.782 37.638 38.460 -0.066 0.000 1.012 58 Y HN 0.469 nan 8.280 nan 0.000 0.555 59 H N 0.918 119.720 119.070 -0.446 0.000 2.387 59 H HA -0.146 4.411 4.556 0.002 0.000 0.299 59 H C 1.577 176.779 175.328 -0.211 0.000 1.099 59 H CA 2.060 57.950 56.048 -0.264 0.000 1.315 59 H CB -0.116 29.455 29.762 -0.318 0.000 1.380 59 H HN 0.470 nan 8.280 nan 0.000 0.513 60 D N 0.519 120.811 120.400 -0.181 0.000 2.117 60 D HA -0.134 4.507 4.640 0.002 0.000 0.198 60 D C 2.339 178.169 176.300 -0.783 0.000 0.982 60 D CA 0.546 54.296 54.000 -0.417 0.000 0.828 60 D CB -0.252 40.292 40.800 -0.426 0.000 0.967 60 D HN 0.214 nan 8.370 nan 0.000 0.464 61 L N 1.650 122.397 121.223 -0.793 0.000 2.043 61 L HA -0.166 4.175 4.340 0.002 0.000 0.212 61 L C 2.130 178.894 176.870 -0.176 0.000 1.075 61 L CA 1.444 55.983 54.840 -0.503 0.000 0.752 61 L CB -1.008 41.031 42.059 -0.035 0.000 0.891 61 L HN -0.022 nan 8.230 nan 0.000 0.432 62 I N 0.486 121.003 120.570 -0.088 0.000 2.252 62 I HA -0.269 3.902 4.170 0.002 0.000 0.245 62 I C 2.119 178.224 176.117 -0.020 0.000 1.102 62 I CA 1.046 62.341 61.300 -0.008 0.000 1.385 62 I CB -0.395 37.627 38.000 0.037 0.000 1.064 62 I HN 0.331 nan 8.210 nan 0.000 0.414 63 N N 0.327 118.993 118.700 -0.056 0.000 2.309 63 N HA -0.135 4.606 4.740 0.002 0.000 0.182 63 N C 0.606 176.099 175.510 -0.028 0.000 1.018 63 N CA 0.655 53.684 53.050 -0.034 0.000 0.876 63 N CB -0.573 37.890 38.487 -0.039 0.000 0.972 63 N HN 0.274 nan 8.380 nan 0.000 0.434 64 D N 1.894 122.257 120.400 -0.063 0.000 2.455 64 D HA -0.068 4.573 4.640 0.002 0.000 0.265 64 D C 0.638 176.966 176.300 0.045 0.000 1.284 64 D CA 0.287 54.294 54.000 0.011 0.000 0.944 64 D CB 0.498 41.328 40.800 0.050 0.000 1.121 64 D HN 0.151 nan 8.370 nan 0.000 0.525 65 K N 2.629 123.058 120.400 0.049 0.000 2.360 65 K HA -0.174 4.147 4.320 0.002 0.000 0.201 65 K C 1.067 177.702 176.600 0.058 0.000 1.046 65 K CA 1.041 57.357 56.287 0.049 0.000 0.940 65 K CB 0.193 32.718 32.500 0.042 0.000 0.748 65 K HN 0.408 nan 8.250 nan 0.000 0.465 66 D N 0.198 120.640 120.400 0.070 0.000 2.149 66 D HA -0.057 4.584 4.640 0.002 0.000 0.201 66 D C -0.127 176.220 176.300 0.078 0.000 0.972 66 D CA 0.519 54.561 54.000 0.070 0.000 0.835 66 D CB 0.329 41.174 40.800 0.075 0.000 0.966 66 D HN -0.149 nan 8.370 nan 0.000 0.476 67 V N 1.734 121.702 119.914 0.090 0.000 2.446 67 V HA 0.033 4.154 4.120 0.002 0.000 0.276 67 V C 0.869 177.027 176.094 0.107 0.000 1.030 67 V CA 0.525 62.886 62.300 0.101 0.000 1.033 67 V CB 1.105 32.989 31.823 0.103 0.000 0.993 67 V HN 0.137 nan 8.190 nan 0.000 0.477 68 E N 3.197 123.475 120.200 0.129 0.000 2.330 68 E HA 0.173 4.524 4.350 0.002 0.000 0.200 68 E C -0.203 176.527 176.600 0.217 0.000 0.922 68 E CA 0.219 56.712 56.400 0.155 0.000 0.935 68 E CB 1.051 30.835 29.700 0.140 0.000 0.917 68 E HN 0.522 nan 8.360 nan 0.000 0.491 69 V N 2.006 122.062 119.914 0.238 0.000 2.628 69 V HA 0.291 4.412 4.120 0.002 0.000 0.306 69 V C -0.407 175.843 176.094 0.259 0.000 1.045 69 V CA -0.872 61.613 62.300 0.309 0.000 0.905 69 V CB 2.250 34.321 31.823 0.413 0.000 0.997 69 V HN -0.114 nan 8.190 nan 0.000 0.436 70 V N 5.604 125.667 119.914 0.248 0.000 2.384 70 V HA 0.485 4.606 4.120 0.002 0.000 0.287 70 V C -0.542 175.664 176.094 0.187 0.000 1.020 70 V CA -0.441 61.965 62.300 0.176 0.000 0.850 70 V CB 1.495 33.387 31.823 0.115 0.000 0.987 70 V HN 0.628 nan 8.190 nan 0.000 0.436 71 I N 6.160 126.828 120.570 0.164 0.000 2.321 71 I HA 0.441 4.612 4.170 0.002 0.000 0.291 71 I C -0.038 176.149 176.117 0.117 0.000 0.998 71 I CA -0.243 61.162 61.300 0.176 0.000 1.227 71 I CB 1.439 39.518 38.000 0.132 0.000 1.368 71 I HN 0.419 nan 8.210 nan 0.000 0.466 72 I N 6.182 126.805 120.570 0.088 0.000 2.328 72 I HA 0.285 4.456 4.170 0.002 0.000 0.287 72 I C 0.276 176.400 176.117 0.011 0.000 1.012 72 I CA -0.074 61.210 61.300 -0.025 0.000 1.195 72 I CB 0.907 38.790 38.000 -0.194 0.000 1.350 72 I HN 0.669 nan 8.210 nan 0.000 0.464 73 T N 1.472 116.070 114.554 0.074 0.000 3.288 73 T HA 0.501 4.852 4.350 0.002 0.000 0.293 73 T C 0.392 175.167 174.700 0.126 0.000 1.008 73 T CA -0.453 61.725 62.100 0.131 0.000 0.929 73 T CB 0.362 69.328 68.868 0.164 0.000 1.152 73 T HN 0.478 nan 8.240 nan 0.000 0.517 74 A N 1.528 124.423 122.820 0.126 0.000 2.280 74 A HA 0.717 5.038 4.320 0.002 0.000 0.268 74 A C 0.643 178.321 177.584 0.157 0.000 1.111 74 A CA -0.547 51.563 52.037 0.122 0.000 0.814 74 A CB 0.115 19.159 19.000 0.074 0.000 1.093 74 A HN 0.431 nan 8.150 nan 0.000 0.498 75 S N 0.048 115.777 115.700 0.049 0.000 2.563 75 S HA -0.016 4.455 4.470 0.002 0.000 0.284 75 S C 1.220 175.685 174.600 -0.225 0.000 1.331 75 S CA 0.192 58.361 58.200 -0.052 0.000 1.047 75 S CB 0.066 63.241 63.200 -0.042 0.000 0.859 75 S HN 0.720 nan 8.310 nan 0.000 0.514 76 N N 1.542 119.991 118.700 -0.418 0.000 2.184 76 N HA -0.221 4.520 4.740 0.002 0.000 0.190 76 N C 1.237 176.494 175.510 -0.422 0.000 1.011 76 N CA 1.296 53.913 53.050 -0.722 0.000 0.867 76 N CB -0.133 38.067 38.487 -0.477 0.000 0.993 76 N HN 0.563 nan 8.380 nan 0.000 0.433 77 E N 0.608 120.676 120.200 -0.220 0.000 2.150 77 E HA -0.046 4.305 4.350 0.002 0.000 0.193 77 E C 1.857 178.418 176.600 -0.066 0.000 0.985 77 E CA 0.956 57.285 56.400 -0.119 0.000 0.814 77 E CB -0.133 29.521 29.700 -0.075 0.000 0.752 77 E HN 0.408 nan 8.360 nan 0.000 0.466 78 A N -0.164 122.627 122.820 -0.048 0.000 2.072 78 A HA -0.075 4.246 4.320 0.002 0.000 0.216 78 A C 1.515 179.087 177.584 -0.020 0.000 1.156 78 A CA 0.672 52.687 52.037 -0.037 0.000 0.701 78 A CB -0.573 18.398 19.000 -0.050 0.000 0.816 78 A HN 0.312 nan 8.150 nan 0.000 0.458 79 H N -0.152 118.845 119.070 -0.121 0.000 2.261 79 H HA -0.266 4.291 4.556 0.002 0.000 0.290 79 H C 2.601 177.856 175.328 -0.121 0.000 1.081 79 H CA 1.320 57.295 56.048 -0.121 0.000 1.196 79 H CB -0.050 29.651 29.762 -0.101 0.000 1.350 79 H HN 0.547 nan 8.280 nan 0.000 0.498 80 A N 0.997 123.856 122.820 0.064 0.000 1.917 80 A HA -0.230 4.091 4.320 0.002 0.000 0.219 80 A C 2.000 179.572 177.584 -0.020 0.000 1.182 80 A CA 2.131 54.174 52.037 0.009 0.000 0.633 80 A CB -0.413 18.594 19.000 0.011 0.000 0.819 80 A HN 0.410 nan 8.150 nan 0.000 0.448 81 D N -0.546 119.835 120.400 -0.032 0.000 2.117 81 D HA -0.088 4.553 4.640 0.002 0.000 0.197 81 D C 2.098 178.323 176.300 -0.126 0.000 0.987 81 D CA 1.410 55.396 54.000 -0.024 0.000 0.829 81 D CB -0.290 40.527 40.800 0.028 0.000 0.961 81 D HN 0.219 nan 8.370 nan 0.000 0.460 82 V N 1.232 120.958 119.914 -0.315 0.000 2.323 82 V HA -0.190 3.931 4.120 0.002 0.000 0.244 82 V C 2.516 178.492 176.094 -0.196 0.000 1.041 82 V CA 1.656 63.669 62.300 -0.479 0.000 1.025 82 V CB -0.800 30.689 31.823 -0.556 0.000 0.656 82 V HN 0.163 nan 8.190 nan 0.000 0.451 83 A N 0.100 122.841 122.820 -0.132 0.000 1.873 83 A HA -0.224 4.097 4.320 0.002 0.000 0.218 83 A C 2.406 179.971 177.584 -0.031 0.000 1.193 83 A CA 2.515 54.511 52.037 -0.069 0.000 0.629 83 A CB -0.957 18.007 19.000 -0.060 0.000 0.826 83 A HN 0.324 nan 8.150 nan 0.000 0.447 84 V N -0.179 119.722 119.914 -0.021 0.000 2.252 84 V HA -0.311 3.810 4.120 0.002 0.000 0.249 84 V C 3.072 179.176 176.094 0.017 0.000 1.056 84 V CA 2.287 64.589 62.300 0.003 0.000 1.022 84 V CB -1.415 30.418 31.823 0.017 0.000 0.641 84 V HN 0.672 nan 8.190 nan 0.000 0.445 85 A N -0.109 122.728 122.820 0.028 0.000 1.877 85 A HA -0.137 4.184 4.320 0.002 0.000 0.216 85 A C 2.452 180.059 177.584 0.038 0.000 1.186 85 A CA 2.281 54.352 52.037 0.056 0.000 0.620 85 A CB -0.934 18.116 19.000 0.083 0.000 0.822 85 A HN 0.608 nan 8.150 nan 0.000 0.443 86 A N -0.332 122.500 122.820 0.020 0.000 1.883 86 A HA -0.106 4.215 4.320 0.002 0.000 0.217 86 A C 2.200 179.792 177.584 0.014 0.000 1.186 86 A CA 1.667 53.720 52.037 0.025 0.000 0.624 86 A CB -0.652 18.365 19.000 0.028 0.000 0.822 86 A HN 0.485 nan 8.150 nan 0.000 0.444 87 L N -0.638 120.587 121.223 0.003 0.000 2.093 87 L HA -0.188 4.153 4.340 0.002 0.000 0.208 87 L C 2.274 179.136 176.870 -0.013 0.000 1.085 87 L CA 1.508 56.339 54.840 -0.015 0.000 0.755 87 L CB -0.604 41.448 42.059 -0.012 0.000 0.904 87 L HN 0.498 nan 8.230 nan 0.000 0.435 88 N N -0.143 118.559 118.700 0.004 0.000 2.289 88 N HA -0.130 4.611 4.740 0.002 0.000 0.184 88 N C 1.538 177.055 175.510 0.012 0.000 1.016 88 N CA 0.826 53.882 53.050 0.009 0.000 0.872 88 N CB -0.054 38.448 38.487 0.025 0.000 0.973 88 N HN 0.297 nan 8.380 nan 0.000 0.433 89 A N 0.732 123.562 122.820 0.016 0.000 2.251 89 A HA 0.015 4.336 4.320 0.002 0.000 0.209 89 A C 0.679 178.268 177.584 0.009 0.000 1.187 89 A CA -0.093 51.955 52.037 0.019 0.000 0.823 89 A CB -0.366 18.652 19.000 0.031 0.000 0.846 89 A HN 0.481 nan 8.150 nan 0.000 0.486 90 N N -0.586 118.105 118.700 -0.014 0.000 2.754 90 N HA -0.130 4.611 4.740 0.002 0.000 0.248 90 N C -1.031 174.446 175.510 -0.054 0.000 1.093 90 N CA 0.538 53.560 53.050 -0.046 0.000 0.699 90 N CB -0.547 37.925 38.487 -0.025 0.000 1.016 90 N HN 0.421 nan 8.380 nan 0.000 0.552 91 K N 1.157 121.536 120.400 -0.034 0.000 2.259 91 K HA 0.261 4.582 4.320 0.002 0.000 0.249 91 K C -0.392 176.210 176.600 0.003 0.000 0.942 91 K CA -0.466 55.841 56.287 0.034 0.000 0.816 91 K CB 0.871 33.425 32.500 0.090 0.000 1.155 91 K HN 0.067 nan 8.250 nan 0.000 0.428 92 Y N 0.196 120.559 120.300 0.106 0.000 2.457 92 Y HA 0.099 4.650 4.550 0.002 0.000 0.341 92 Y C 0.650 176.674 175.900 0.208 0.000 1.240 92 Y CA -0.064 58.127 58.100 0.152 0.000 1.437 92 Y CB 0.718 39.248 38.460 0.117 0.000 1.328 92 Y HN 0.103 nan 8.280 nan 0.000 0.588 93 V N 4.164 124.312 119.914 0.390 0.000 2.525 93 V HA 0.221 4.342 4.120 0.002 0.000 0.299 93 V C -1.202 174.997 176.094 0.174 0.000 1.034 93 V CA -0.993 61.450 62.300 0.237 0.000 0.863 93 V CB 1.404 33.282 31.823 0.091 0.000 0.999 93 V HN 0.516 nan 8.190 nan 0.000 0.423 94 F N 5.565 125.460 119.950 -0.092 0.000 2.388 94 F HA 0.649 5.177 4.527 0.002 0.000 0.358 94 F C -0.110 175.563 175.800 -0.212 0.000 1.122 94 F CA -0.575 57.195 58.000 -0.383 0.000 1.056 94 F CB 0.964 39.557 39.000 -0.677 0.000 1.155 94 F HN 0.569 nan 8.300 nan 0.000 0.461 95 C N 7.277 126.289 119.300 -0.481 0.000 2.379 95 C HA 0.478 4.939 4.460 0.002 0.000 0.323 95 C C -0.044 174.686 174.990 -0.434 0.000 1.262 95 C CA -0.598 58.197 59.018 -0.372 0.000 1.581 95 C CB 0.302 27.807 27.740 -0.392 0.000 2.221 95 C HN 0.791 nan 8.230 nan 0.000 0.497 96 E N 2.836 122.905 120.200 -0.217 0.000 2.398 96 E HA 0.110 4.461 4.350 0.002 0.000 0.263 96 E C -0.076 176.417 176.600 -0.179 0.000 1.046 96 E CA 0.229 56.577 56.400 -0.086 0.000 0.908 96 E CB 0.842 30.614 29.700 0.120 0.000 0.963 96 E HN 0.756 nan 8.360 nan 0.000 0.431 97 K N 2.652 122.887 120.400 -0.275 0.000 2.295 97 K HA 0.258 4.579 4.320 0.002 0.000 0.270 97 K C -2.290 174.237 176.600 -0.122 0.000 1.011 97 K CA -1.087 54.924 56.287 -0.460 0.000 0.953 97 K CB -0.110 31.753 32.500 -1.062 0.000 0.956 97 K HN 0.103 nan 8.250 nan 0.000 0.477 98 P HA -0.007 nan 4.420 nan 0.000 0.276 98 P C 0.403 177.706 177.300 0.005 0.000 1.252 98 P CA -0.726 62.294 63.100 -0.133 0.000 0.802 98 P CB 0.784 32.446 31.700 -0.065 0.000 1.035 99 L N 1.014 122.215 121.223 -0.037 0.000 1.978 99 L HA -0.055 4.286 4.340 0.002 0.000 0.218 99 L C 0.745 177.705 176.870 0.150 0.000 1.075 99 L CA 2.570 57.421 54.840 0.018 0.000 0.767 99 L CB -1.252 40.802 42.059 -0.008 0.000 0.890 99 L HN 0.668 nan 8.230 nan 0.000 0.434 100 A N -3.850 118.993 122.820 0.038 0.000 2.602 100 A HA 0.510 4.831 4.320 0.002 0.000 0.290 100 A C 0.815 178.323 177.584 -0.126 0.000 1.114 100 A CA -0.050 51.971 52.037 -0.027 0.000 0.683 100 A CB 0.436 19.432 19.000 -0.007 0.000 1.281 100 A HN -0.061 nan 8.150 nan 0.000 0.416 101 V N 0.356 120.163 119.914 -0.178 0.000 2.287 101 V HA -0.085 4.036 4.120 0.002 0.000 0.248 101 V C 1.565 177.530 176.094 -0.215 0.000 1.053 101 V CA 2.549 64.703 62.300 -0.242 0.000 1.027 101 V CB -1.194 30.497 31.823 -0.221 0.000 0.646 101 V HN 1.157 nan 8.190 nan 0.000 0.447 102 T N -3.323 111.154 114.554 -0.129 0.000 2.932 102 T HA 0.716 5.067 4.350 0.002 0.000 0.289 102 T C 0.924 175.593 174.700 -0.052 0.000 1.039 102 T CA -0.138 61.909 62.100 -0.089 0.000 1.024 102 T CB 2.093 70.926 68.868 -0.058 0.000 1.090 102 T HN 0.183 nan 8.240 nan 0.000 0.496 103 A N 1.471 124.259 122.820 -0.054 0.000 1.908 103 A HA 0.152 4.473 4.320 0.002 0.000 0.218 103 A C 2.575 180.220 177.584 0.102 0.000 1.181 103 A CA 2.032 54.050 52.037 -0.032 0.000 0.627 103 A CB -1.523 17.411 19.000 -0.109 0.000 0.818 103 A HN 1.373 nan 8.150 nan 0.000 0.445 104 A N -0.546 122.310 122.820 0.060 0.000 2.019 104 A HA -0.156 4.165 4.320 0.002 0.000 0.219 104 A C 1.736 179.348 177.584 0.047 0.000 1.164 104 A CA 1.814 53.889 52.037 0.064 0.000 0.644 104 A CB -0.445 18.576 19.000 0.034 0.000 0.805 104 A HN 0.467 nan 8.150 nan 0.000 0.449 105 D N -0.682 119.735 120.400 0.028 0.000 2.194 105 D HA -0.071 4.570 4.640 0.002 0.000 0.204 105 D C 1.965 178.285 176.300 0.033 0.000 0.964 105 D CA 1.046 55.056 54.000 0.018 0.000 0.846 105 D CB -0.407 40.390 40.800 -0.005 0.000 0.962 105 D HN 0.449 nan 8.370 nan 0.000 0.490 106 C N 0.426 119.763 119.300 0.061 0.000 2.429 106 C HA -0.113 4.348 4.460 0.002 0.000 0.277 106 C C 2.709 177.736 174.990 0.061 0.000 1.262 106 C CA 0.433 59.503 59.018 0.088 0.000 1.733 106 C CB -0.862 26.988 27.740 0.183 0.000 2.010 106 C HN 0.375 nan 8.230 nan 0.000 0.483 107 Q N 0.282 120.121 119.800 0.065 0.000 2.135 107 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 107 Q C 2.453 178.449 176.000 -0.007 0.000 0.981 107 Q CA 1.600 57.392 55.803 -0.017 0.000 0.856 107 Q CB -0.075 28.669 28.738 0.010 0.000 0.902 107 Q HN 0.596 nan 8.270 nan 0.000 0.425 108 R N -0.951 119.555 120.500 0.010 0.000 2.081 108 R HA -0.117 4.224 4.340 0.002 0.000 0.235 108 R C 2.250 178.552 176.300 0.002 0.000 1.131 108 R CA 1.498 57.601 56.100 0.006 0.000 0.960 108 R CB -0.337 29.970 30.300 0.012 0.000 0.856 108 R HN 0.146 nan 8.270 nan 0.000 0.436 109 V N 1.500 121.419 119.914 0.009 0.000 2.295 109 V HA -0.250 3.871 4.120 0.002 0.000 0.246 109 V C 2.295 178.400 176.094 0.018 0.000 1.049 109 V CA 1.780 64.087 62.300 0.012 0.000 1.024 109 V CB -0.436 31.396 31.823 0.015 0.000 0.648 109 V HN 0.274 nan 8.190 nan 0.000 0.447 110 I N -0.038 120.546 120.570 0.024 0.000 2.151 110 I HA -0.329 3.842 4.170 0.002 0.000 0.243 110 I C 2.577 178.676 176.117 -0.031 0.000 1.080 110 I CA 1.985 63.317 61.300 0.053 0.000 1.339 110 I CB -0.407 37.615 38.000 0.037 0.000 1.039 110 I HN 0.406 nan 8.210 nan 0.000 0.409 111 E N 0.550 120.723 120.200 -0.046 0.000 2.106 111 E HA -0.162 4.189 4.350 0.002 0.000 0.192 111 E C 2.326 178.875 176.600 -0.084 0.000 0.984 111 E CA 1.116 57.470 56.400 -0.076 0.000 0.806 111 E CB -0.158 29.514 29.700 -0.047 0.000 0.750 111 E HN 0.519 nan 8.360 nan 0.000 0.458 112 A N 1.202 123.991 122.820 -0.051 0.000 1.933 112 A HA -0.243 4.078 4.320 0.002 0.000 0.218 112 A C 2.037 179.584 177.584 -0.061 0.000 1.175 112 A CA 1.465 53.477 52.037 -0.042 0.000 0.628 112 A CB -0.343 18.648 19.000 -0.015 0.000 0.814 112 A HN 0.204 nan 8.150 nan 0.000 0.444 113 E N -0.452 119.706 120.200 -0.069 0.000 2.072 113 E HA -0.202 4.149 4.350 0.002 0.000 0.191 113 E C 2.197 178.637 176.600 -0.266 0.000 0.985 113 E CA 1.087 57.443 56.400 -0.074 0.000 0.801 113 E CB -0.126 29.598 29.700 0.041 0.000 0.750 113 E HN 0.737 nan 8.360 nan 0.000 0.452 114 Q N 0.175 119.666 119.800 -0.516 0.000 2.170 114 Q HA -0.150 4.191 4.340 0.002 0.000 0.203 114 Q C 2.010 177.843 176.000 -0.278 0.000 0.976 114 Q CA 1.046 56.378 55.803 -0.785 0.000 0.858 114 Q CB 0.001 28.326 28.738 -0.689 0.000 0.907 114 Q HN 0.146 nan 8.270 nan 0.000 0.433 115 K N 0.478 120.782 120.400 -0.159 0.000 2.280 115 K HA -0.069 4.252 4.320 0.002 0.000 0.202 115 K C 1.467 178.049 176.600 -0.030 0.000 1.047 115 K CA 0.676 56.920 56.287 -0.071 0.000 0.942 115 K CB 0.017 32.486 32.500 -0.053 0.000 0.739 115 K HN 0.230 nan 8.250 nan 0.000 0.457 116 N N 0.197 118.883 118.700 -0.022 0.000 2.467 116 N HA -0.051 4.690 4.740 0.002 0.000 0.184 116 N C 0.817 176.375 175.510 0.080 0.000 1.106 116 N CA 0.726 53.784 53.050 0.013 0.000 0.892 116 N CB 0.466 38.947 38.487 -0.010 0.000 0.969 116 N HN 0.284 nan 8.380 nan 0.000 0.454 117 G N 1.829 110.728 108.800 0.165 0.000 2.337 117 G HA2 -0.308 3.653 3.960 0.002 0.000 0.290 117 G HA3 -0.308 3.653 3.960 0.002 0.000 0.290 117 G C 0.131 175.168 174.900 0.229 0.000 1.003 117 G CA 0.849 46.132 45.100 0.305 0.000 0.825 117 G HN 0.388 nan 8.290 nan 0.000 0.509 118 K N -0.642 119.917 120.400 0.265 0.000 2.553 118 K HA 0.492 4.813 4.320 0.002 0.000 0.250 118 K C 0.835 177.512 176.600 0.128 0.000 0.953 118 K CA -1.015 55.300 56.287 0.048 0.000 0.800 118 K CB 1.321 33.827 32.500 0.010 0.000 1.243 118 K HN 0.212 nan 8.250 nan 0.000 0.435 122 Q N 3.625 123.445 119.800 0.033 0.000 2.365 122 Q HA 0.743 5.084 4.340 0.002 0.000 0.269 122 Q C -1.500 174.129 176.000 -0.619 0.000 1.061 122 Q CA -0.812 54.874 55.803 -0.194 0.000 0.816 122 Q CB 2.017 30.661 28.738 -0.157 0.000 1.325 122 Q HN 0.665 nan 8.270 nan 0.000 0.446 123 I N 2.397 122.688 120.570 -0.464 0.000 2.392 123 I HA 0.278 4.449 4.170 0.002 0.000 0.295 123 I C 1.131 176.866 176.117 -0.638 0.000 0.985 123 I CA -0.486 60.474 61.300 -0.567 0.000 1.221 123 I CB 1.107 38.929 38.000 -0.297 0.000 1.366 123 I HN 0.930 nan 8.210 nan 0.000 0.467 124 G N 5.263 113.648 108.800 -0.692 0.000 3.375 124 G HA2 0.102 4.063 3.960 0.002 0.000 0.247 124 G HA3 0.102 4.063 3.960 0.002 0.000 0.247 124 G C 0.321 175.128 174.900 -0.156 0.000 1.343 124 G CA -0.124 44.804 45.100 -0.286 0.000 1.368 124 G HN 0.287 nan 8.290 nan 0.000 0.549 128 R N 0.335 120.436 120.500 -0.666 0.000 2.193 128 R HA -0.060 4.281 4.340 0.002 0.000 0.229 128 R C 0.778 176.636 176.300 -0.738 0.000 1.110 128 R CA 1.458 56.851 56.100 -1.179 0.000 0.988 128 R CB -0.066 29.237 30.300 -1.661 0.000 0.871 128 R HN 0.248 nan 8.270 nan 0.000 0.458 129 Y N 0.286 120.440 120.300 -0.244 0.000 2.457 129 Y HA 0.072 4.623 4.550 0.002 0.000 0.263 129 Y C 0.693 176.613 175.900 0.033 0.000 1.164 129 Y CA -0.473 57.585 58.100 -0.069 0.000 1.274 129 Y CB 0.186 38.610 38.460 -0.059 0.000 1.097 129 Y HN -0.006 nan 8.280 nan 0.000 0.523 130 D N 1.186 121.698 120.400 0.186 0.000 2.350 130 D HA -0.009 4.632 4.640 0.002 0.000 0.249 130 D C 0.569 177.028 176.300 0.265 0.000 1.119 130 D CA 0.098 54.265 54.000 0.279 0.000 0.886 130 D CB 1.225 42.300 40.800 0.457 0.000 1.195 130 D HN 0.220 nan 8.370 nan 0.000 0.437 131 K N 2.178 122.701 120.400 0.205 0.000 2.147 131 K HA -0.080 4.241 4.320 0.002 0.000 0.205 131 K C 1.825 178.512 176.600 0.144 0.000 1.049 131 K CA 1.111 57.493 56.287 0.159 0.000 0.936 131 K CB 0.000 32.570 32.500 0.116 0.000 0.722 131 K HN 0.586 nan 8.250 nan 0.000 0.446 132 G N -0.222 108.658 108.800 0.133 0.000 2.403 132 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 132 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 132 G C 1.113 176.050 174.900 0.062 0.000 1.154 132 G CA 0.409 45.538 45.100 0.048 0.000 0.784 132 G HN 0.196 nan 8.290 nan 0.000 0.538 133 Y N 0.542 120.938 120.300 0.160 0.000 2.263 133 Y HA -0.015 4.536 4.550 0.002 0.000 0.292 133 Y C 2.971 179.017 175.900 0.243 0.000 1.130 133 Y CA 0.593 58.816 58.100 0.205 0.000 1.179 133 Y CB -0.204 38.401 38.460 0.243 0.000 0.998 133 Y HN 0.038 nan 8.280 nan 0.000 0.532 134 V N -0.062 120.079 119.914 0.378 0.000 2.343 134 V HA -0.334 3.787 4.120 0.002 0.000 0.247 134 V C 2.345 178.530 176.094 0.152 0.000 1.051 134 V CA 2.137 64.612 62.300 0.291 0.000 1.036 134 V CB -0.653 31.305 31.823 0.225 0.000 0.654 134 V HN 0.412 nan 8.190 nan 0.000 0.451 135 Q N -0.525 119.345 119.800 0.117 0.000 2.030 135 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 135 Q C 2.329 178.347 176.000 0.031 0.000 0.986 135 Q CA 2.217 58.055 55.803 0.059 0.000 0.843 135 Q CB -0.264 28.500 28.738 0.042 0.000 0.904 135 Q HN 0.525 nan 8.270 nan 0.000 0.420 136 L N 1.444 122.688 121.223 0.035 0.000 2.043 136 L HA -0.236 4.105 4.340 0.002 0.000 0.212 136 L C 2.312 179.166 176.870 -0.026 0.000 1.075 136 L CA 2.148 56.994 54.840 0.009 0.000 0.752 136 L CB -0.600 41.471 42.059 0.019 0.000 0.891 136 L HN 0.153 nan 8.230 nan 0.000 0.432 137 K N -0.501 119.871 120.400 -0.046 0.000 2.026 137 K HA -0.206 4.115 4.320 0.002 0.000 0.208 137 K C 1.918 178.426 176.600 -0.153 0.000 1.048 137 K CA 2.112 58.270 56.287 -0.215 0.000 0.929 137 K CB -0.238 31.995 32.500 -0.446 0.000 0.713 137 K HN 0.558 nan 8.250 nan 0.000 0.439 138 N N 0.257 118.913 118.700 -0.074 0.000 2.149 138 N HA -0.159 4.582 4.740 0.002 0.000 0.188 138 N C 1.834 177.316 175.510 -0.047 0.000 1.019 138 N CA 1.404 54.425 53.050 -0.049 0.000 0.857 138 N CB -0.125 38.357 38.487 -0.008 0.000 0.997 138 N HN 0.180 nan 8.380 nan 0.000 0.426 139 I N 0.847 121.394 120.570 -0.039 0.000 2.252 139 I HA -0.230 3.941 4.170 0.002 0.000 0.245 139 I C 1.967 178.056 176.117 -0.047 0.000 1.102 139 I CA 1.006 62.286 61.300 -0.033 0.000 1.385 139 I CB -0.186 37.800 38.000 -0.024 0.000 1.064 139 I HN 0.134 nan 8.210 nan 0.000 0.414 140 I N 0.662 121.192 120.570 -0.067 0.000 2.163 140 I HA -0.296 3.875 4.170 0.002 0.000 0.240 140 I C 2.029 178.096 176.117 -0.083 0.000 1.081 140 I CA 1.432 62.686 61.300 -0.077 0.000 1.353 140 I CB -0.499 37.438 38.000 -0.104 0.000 1.054 140 I HN 0.189 nan 8.210 nan 0.000 0.407 141 D N 0.529 120.865 120.400 -0.106 0.000 2.221 141 D HA -0.154 4.487 4.640 0.002 0.000 0.204 141 D C 2.339 178.602 176.300 -0.062 0.000 0.982 141 D CA 1.685 55.628 54.000 -0.096 0.000 0.857 141 D CB -0.241 40.491 40.800 -0.113 0.000 0.934 141 D HN 0.383 nan 8.370 nan 0.000 0.475 142 S N -0.826 114.844 115.700 -0.050 0.000 2.453 142 S HA 0.083 4.554 4.470 0.002 0.000 0.231 142 S C 1.864 176.446 174.600 -0.030 0.000 1.005 142 S CA 1.064 59.244 58.200 -0.034 0.000 0.949 142 S CB 0.002 63.186 63.200 -0.026 0.000 0.774 142 S HN 0.340 nan 8.310 nan 0.000 0.510 143 G N 0.848 109.627 108.800 -0.034 0.000 2.157 143 G HA2 -0.281 3.680 3.960 0.002 0.000 0.248 143 G HA3 -0.281 3.680 3.960 0.002 0.000 0.248 143 G C 0.499 175.386 174.900 -0.022 0.000 0.979 143 G CA 0.416 45.499 45.100 -0.028 0.000 0.650 143 G HN 0.511 nan 8.290 nan 0.000 0.529 144 E N -0.226 119.961 120.200 -0.022 0.000 2.130 144 E HA -0.162 4.189 4.350 0.002 0.000 0.196 144 E C 2.452 179.043 176.600 -0.015 0.000 0.998 144 E CA 1.653 58.043 56.400 -0.016 0.000 0.806 144 E CB -0.137 29.554 29.700 -0.016 0.000 0.738 144 E HN 0.980 nan 8.360 nan 0.000 0.459 145 I N -3.875 116.685 120.570 -0.017 0.000 3.976 145 I HA 0.359 4.530 4.170 0.002 0.000 0.337 145 I C 0.852 176.960 176.117 -0.014 0.000 1.359 145 I CA 0.145 61.437 61.300 -0.014 0.000 1.098 145 I CB 0.453 38.445 38.000 -0.013 0.000 1.027 145 I HN 0.064 nan 8.210 nan 0.000 0.394 146 G N 2.363 111.153 108.800 -0.017 0.000 2.698 146 G HA2 -0.337 3.624 3.960 0.002 0.000 0.233 146 G HA3 -0.337 3.624 3.960 0.002 0.000 0.233 146 G C -0.417 174.471 174.900 -0.021 0.000 1.352 146 G CA 0.160 45.250 45.100 -0.017 0.000 0.879 146 G HN 0.753 nan 8.290 nan 0.000 0.567 147 Q N 1.026 120.815 119.800 -0.019 0.000 2.289 147 Q HA 0.510 4.851 4.340 0.002 0.000 0.273 147 Q C -2.149 173.841 176.000 -0.017 0.000 1.029 147 Q CA -0.821 54.969 55.803 -0.021 0.000 0.896 147 Q CB 0.659 29.386 28.738 -0.017 0.000 1.182 147 Q HN 0.419 nan 8.270 nan 0.000 0.385 148 P HA 0.066 nan 4.420 nan 0.000 0.268 148 P C -1.001 176.297 177.300 -0.002 0.000 1.204 148 P CA 0.354 63.447 63.100 -0.012 0.000 0.768 148 P CB 0.601 32.290 31.700 -0.019 0.000 0.842 152 H N 2.294 121.393 119.070 0.048 0.000 2.539 152 H HA 0.744 5.300 4.556 0.002 0.000 0.332 152 H C -0.174 175.193 175.328 0.065 0.000 1.031 152 H CA 0.217 56.292 56.048 0.046 0.000 1.206 152 H CB 2.031 31.809 29.762 0.027 0.000 1.446 152 H HN 0.934 nan 8.280 nan 0.000 0.496 153 G N 3.859 112.421 108.800 -0.396 0.000 2.498 153 G HA2 0.533 4.494 3.960 0.002 0.000 0.312 153 G HA3 0.533 4.494 3.960 0.002 0.000 0.312 153 G C -1.092 173.601 174.900 -0.345 0.000 1.230 153 G CA -0.850 44.103 45.100 -0.246 0.000 0.968 153 G HN 0.617 nan 8.290 nan 0.000 0.481 154 R N -0.232 120.173 120.500 -0.158 0.000 2.574 154 R HA 0.307 4.648 4.340 0.002 0.000 0.288 154 R C -1.518 174.830 176.300 0.080 0.000 1.004 154 R CA -0.821 55.221 56.100 -0.097 0.000 0.895 154 R CB 2.442 32.450 30.300 -0.486 0.000 1.191 154 R HN 0.749 nan 8.270 nan 0.000 0.444 155 H N 3.168 122.324 119.070 0.144 0.000 2.725 155 H HA 0.306 4.862 4.556 0.002 0.000 0.283 155 H C -1.076 174.414 175.328 0.270 0.000 1.110 155 H CA -0.620 55.504 56.048 0.127 0.000 1.289 155 H CB 0.450 30.293 29.762 0.135 0.000 1.400 155 H HN 0.401 nan 8.280 nan 0.000 0.493 156 Y N 2.361 122.677 120.300 0.026 0.000 2.420 156 Y HA 0.273 4.824 4.550 0.001 0.000 0.334 156 Y C 0.203 175.989 175.900 -0.191 0.000 1.094 156 Y CA -1.341 56.700 58.100 -0.098 0.000 1.126 156 Y CB 1.624 39.971 38.460 -0.188 0.000 1.217 156 Y HN 0.676 nan 8.280 nan 0.000 0.462 157 N N -0.305 118.375 118.700 -0.033 0.000 2.277 157 N HA 0.586 5.327 4.740 0.002 0.000 0.286 157 N C 0.064 175.485 175.510 -0.148 0.000 1.140 157 N CA -0.075 53.022 53.050 0.079 0.000 0.799 157 N CB 1.758 40.322 38.487 0.129 0.000 1.596 157 N HN 0.582 nan 8.380 nan 0.000 0.473 158 A N 1.445 124.221 122.820 -0.072 0.000 1.845 158 A HA 0.145 4.466 4.320 0.002 0.000 0.215 158 A C 0.450 177.929 177.584 -0.175 0.000 1.195 158 A CA 1.920 53.866 52.037 -0.151 0.000 0.616 158 A CB -0.791 18.179 19.000 -0.051 0.000 0.832 158 A HN 0.881 nan 8.150 nan 0.000 0.443 159 S N -2.883 112.747 115.700 -0.116 0.000 2.588 159 S HA 0.574 5.045 4.470 0.002 0.000 0.269 159 S C -0.596 173.924 174.600 -0.134 0.000 1.157 159 S CA -0.073 58.054 58.200 -0.122 0.000 0.824 159 S CB 1.346 64.503 63.200 -0.072 0.000 1.126 159 S HN 0.976 nan 8.310 nan 0.000 0.464 160 T N -1.532 112.930 114.554 -0.153 0.000 2.924 160 T HA 0.775 5.126 4.350 0.002 0.000 0.291 160 T C 0.353 175.023 174.700 -0.050 0.000 1.045 160 T CA -0.533 61.456 62.100 -0.186 0.000 1.015 160 T CB 0.927 69.559 68.868 -0.393 0.000 1.103 160 T HN 1.698 nan 8.240 nan 0.000 0.496 161 V N -0.386 119.532 119.914 0.007 0.000 3.185 161 V HA 0.365 4.486 4.120 0.002 0.000 0.305 161 V C -1.590 174.549 176.094 0.075 0.000 1.090 161 V CA -1.616 60.712 62.300 0.046 0.000 1.107 161 V CB -0.051 31.810 31.823 0.064 0.000 1.061 161 V HN 0.674 nan 8.190 nan 0.000 0.480 162 P HA -0.152 nan 4.420 nan 0.000 0.217 162 P C 1.448 178.794 177.300 0.077 0.000 1.148 162 P CA 1.738 64.873 63.100 0.059 0.000 0.834 162 P CB 0.129 31.853 31.700 0.040 0.000 0.783 163 E N -2.706 117.543 120.200 0.082 0.000 2.418 163 E HA -0.126 4.225 4.350 0.002 0.000 0.197 163 E C 0.260 176.916 176.600 0.093 0.000 1.026 163 E CA -0.012 56.431 56.400 0.072 0.000 0.862 163 E CB -0.295 29.440 29.700 0.058 0.000 0.799 163 E HN 0.290 nan 8.360 nan 0.000 0.518 164 Y N 1.922 122.225 120.300 0.005 0.000 2.436 164 Y HA 0.087 4.639 4.550 0.002 0.000 0.343 164 Y C -0.251 175.653 175.900 0.006 0.000 1.008 164 Y CA -0.345 57.756 58.100 0.003 0.000 1.241 164 Y CB 0.270 38.727 38.460 -0.006 0.000 1.153 164 Y HN -0.334 nan 8.280 nan 0.000 0.521 165 K N 3.335 123.644 120.400 -0.152 0.000 2.166 165 K HA 0.301 4.622 4.320 0.002 0.000 0.245 165 K C 1.187 177.735 176.600 -0.086 0.000 0.967 165 K CA -0.512 55.740 56.287 -0.059 0.000 0.863 165 K CB 1.348 33.809 32.500 -0.065 0.000 1.107 165 K HN 0.703 nan 8.250 nan 0.000 0.436 166 T N 2.157 116.711 114.554 0.001 0.000 2.653 166 T HA -0.156 4.195 4.350 0.002 0.000 0.267 166 T C -1.138 173.540 174.700 -0.037 0.000 1.037 166 T CA 1.935 64.050 62.100 0.025 0.000 1.159 166 T CB -0.830 68.054 68.868 0.027 0.000 0.859 166 T HN 0.466 nan 8.240 nan 0.000 0.449 167 P HA -0.038 nan 4.420 nan 0.000 0.218 167 P C 1.551 178.747 177.300 -0.174 0.000 1.149 167 P CA 0.888 63.914 63.100 -0.124 0.000 0.817 167 P CB -0.136 31.570 31.700 0.010 0.000 0.785 168 Q N -0.348 119.323 119.800 -0.215 0.000 2.297 168 Q HA -0.101 4.240 4.340 0.002 0.000 0.208 168 Q C 2.146 178.019 176.000 -0.211 0.000 0.981 168 Q CA 1.533 57.114 55.803 -0.370 0.000 0.876 168 Q CB -1.210 26.921 28.738 -1.011 0.000 0.921 168 Q HN 0.241 nan 8.270 nan 0.000 0.446 169 A N 0.831 123.614 122.820 -0.062 0.000 1.940 169 A HA -0.174 4.147 4.320 0.002 0.000 0.219 169 A C 1.940 179.509 177.584 -0.025 0.000 1.176 169 A CA 1.305 53.394 52.037 0.085 0.000 0.631 169 A CB -0.256 18.799 19.000 0.092 0.000 0.814 169 A HN 0.250 nan 8.150 nan 0.000 0.446 170 I N -2.308 118.175 120.570 -0.145 0.000 2.364 170 I HA -0.053 4.118 4.170 0.002 0.000 0.241 170 I C 2.296 178.331 176.117 -0.136 0.000 1.082 170 I CA 0.908 62.081 61.300 -0.211 0.000 1.401 170 I CB -1.882 35.868 38.000 -0.415 0.000 1.126 170 I HN 0.318 nan 8.210 nan 0.000 0.429 171 Y N 1.340 121.596 120.300 -0.073 0.000 2.224 171 Y HA -0.141 4.410 4.550 0.002 0.000 0.289 171 Y C 2.692 178.558 175.900 -0.057 0.000 1.146 171 Y CA 1.231 59.284 58.100 -0.079 0.000 1.182 171 Y CB -0.309 38.086 38.460 -0.109 0.000 0.983 171 Y HN 0.262 nan 8.280 nan 0.000 0.524 172 E N -1.266 119.002 120.200 0.112 0.000 2.290 172 E HA -0.011 4.340 4.350 0.002 0.000 0.197 172 E C 1.391 178.090 176.600 0.164 0.000 0.948 172 E CA 1.088 57.547 56.400 0.100 0.000 0.895 172 E CB 0.327 30.063 29.700 0.061 0.000 0.865 172 E HN 0.340 nan 8.360 nan 0.000 0.486 173 T N 1.146 115.778 114.554 0.131 0.000 3.156 173 T HA 0.172 4.523 4.350 0.002 0.000 0.236 173 T C 1.776 176.584 174.700 0.180 0.000 0.978 173 T CA 0.055 62.195 62.100 0.067 0.000 1.240 173 T CB -0.208 68.572 68.868 -0.147 0.000 0.951 173 T HN 0.045 nan 8.240 nan 0.000 0.420 174 L N 1.306 122.584 121.223 0.092 0.000 2.265 174 L HA 0.006 4.347 4.340 0.002 0.000 0.215 174 L C 2.292 179.233 176.870 0.119 0.000 1.117 174 L CA 0.767 55.684 54.840 0.128 0.000 0.782 174 L CB -0.304 41.761 42.059 0.011 0.000 0.914 174 L HN 0.226 nan 8.230 nan 0.000 0.441 175 I N -0.071 120.551 120.570 0.088 0.000 2.236 175 I HA -0.412 3.759 4.170 0.002 0.000 0.249 175 I C 2.434 178.561 176.117 0.017 0.000 1.102 175 I CA 1.784 63.110 61.300 0.044 0.000 1.365 175 I CB -0.372 37.670 38.000 0.070 0.000 1.051 175 I HN 0.358 nan 8.210 nan 0.000 0.420 176 H N -0.006 119.195 119.070 0.217 0.000 2.319 176 H HA -0.163 4.394 4.556 0.002 0.000 0.299 176 H C 2.171 177.497 175.328 -0.004 0.000 1.092 176 H CA 1.917 58.054 56.048 0.148 0.000 1.302 176 H CB -0.287 29.598 29.762 0.205 0.000 1.373 176 H HN 0.388 nan 8.280 nan 0.000 0.497 177 E N 0.709 121.024 120.200 0.192 0.000 2.085 177 E HA -0.103 4.248 4.350 0.002 0.000 0.194 177 E C 2.413 179.050 176.600 0.062 0.000 0.994 177 E CA 0.525 56.994 56.400 0.114 0.000 0.801 177 E CB -0.305 29.482 29.700 0.145 0.000 0.743 177 E HN 0.400 nan 8.360 nan 0.000 0.453 178 I N 0.679 121.249 120.570 0.000 0.000 2.248 178 I HA -0.315 3.857 4.170 0.002 0.000 0.248 178 I C 2.039 178.173 176.117 0.029 0.000 1.107 178 I CA 1.675 62.963 61.300 -0.021 0.000 1.373 178 I CB -0.136 37.786 38.000 -0.129 0.000 1.055 178 I HN 0.145 nan 8.210 nan 0.000 0.418 179 D N -0.363 119.899 120.400 -0.231 0.000 2.162 179 D HA -0.047 4.594 4.640 0.002 0.000 0.205 179 D C 1.219 177.447 176.300 -0.120 0.000 0.964 179 D CA 0.417 54.184 54.000 -0.388 0.000 0.847 179 D CB 0.276 40.281 40.800 -1.326 0.000 0.988 179 D HN -0.015 nan 8.370 nan 0.000 0.480 183 W N 2.111 123.095 121.300 -0.527 0.000 2.354 183 W HA -0.019 4.642 4.660 0.001 0.000 0.315 183 W C 1.385 177.750 176.519 -0.257 0.000 1.206 183 W CA 2.002 59.064 57.345 -0.471 0.000 1.290 183 W CB -0.546 28.716 29.460 -0.329 0.000 1.152 183 W HN 0.283 nan 8.180 nan 0.000 0.489 184 L N 0.706 121.764 121.223 -0.276 0.000 2.021 184 L HA -0.232 4.109 4.340 0.002 0.000 0.215 184 L C 2.300 178.975 176.870 -0.325 0.000 1.074 184 L CA 1.930 56.530 54.840 -0.400 0.000 0.760 184 L CB -1.539 40.460 42.059 -0.101 0.000 0.889 184 L HN 0.166 nan 8.230 nan 0.000 0.433 185 L N -1.593 119.504 121.223 -0.211 0.000 2.585 185 L HA 0.080 4.421 4.340 0.002 0.000 0.226 185 L C 0.758 177.527 176.870 -0.167 0.000 1.113 185 L CA 0.058 54.804 54.840 -0.156 0.000 0.876 185 L CB -0.204 41.798 42.059 -0.096 0.000 1.072 185 L HN 0.364 nan 8.230 nan 0.000 0.468 186 N N 1.842 120.405 118.700 -0.228 0.000 2.727 186 N HA -0.222 4.519 4.740 0.002 0.000 0.249 186 N C -0.338 175.123 175.510 -0.083 0.000 1.048 186 N CA 0.817 53.758 53.050 -0.181 0.000 0.714 186 N CB -0.613 37.785 38.487 -0.149 0.000 0.959 186 N HN 0.556 nan 8.380 nan 0.000 0.544 187 E N -1.040 119.120 120.200 -0.067 0.000 2.445 187 E HA 0.433 4.784 4.350 0.002 0.000 0.273 187 E C -1.023 175.566 176.600 -0.019 0.000 0.961 187 E CA -0.912 55.470 56.400 -0.030 0.000 0.807 187 E CB 0.979 30.631 29.700 -0.081 0.000 1.362 187 E HN 0.103 nan 8.360 nan 0.000 0.453 188 D N -0.267 120.079 120.400 -0.091 0.000 2.384 188 D HA 0.307 4.948 4.640 0.002 0.000 0.250 188 D C -0.953 175.145 176.300 -0.336 0.000 1.029 188 D CA -0.275 53.589 54.000 -0.227 0.000 0.990 188 D CB 0.655 41.432 40.800 -0.040 0.000 1.175 188 D HN 0.215 nan 8.370 nan 0.000 0.532 189 Y N 0.301 120.593 120.300 -0.013 0.000 2.320 189 Y HA 0.186 4.737 4.550 0.002 0.000 0.324 189 Y C 1.673 177.565 175.900 -0.013 0.000 1.190 189 Y CA -0.316 57.775 58.100 -0.016 0.000 1.215 189 Y CB 1.261 39.695 38.460 -0.044 0.000 1.221 189 Y HN 0.295 nan 8.280 nan 0.000 0.486 190 K N -0.810 119.680 120.400 0.150 0.000 2.329 190 K HA 0.195 4.516 4.320 0.002 0.000 0.198 190 K C -0.042 176.596 176.600 0.063 0.000 1.085 190 K CA 0.646 56.983 56.287 0.084 0.000 0.961 190 K CB 0.441 32.977 32.500 0.058 0.000 0.971 190 K HN 0.630 nan 8.250 nan 0.000 0.502 191 T N -0.396 114.200 114.554 0.069 0.000 2.903 191 T HA 0.590 4.941 4.350 0.002 0.000 0.299 191 T C -0.564 174.132 174.700 -0.007 0.000 1.093 191 T CA -0.653 61.461 62.100 0.022 0.000 1.002 191 T CB 1.981 70.858 68.868 0.016 0.000 1.127 191 T HN 0.190 nan 8.240 nan 0.000 0.488 192 V N -0.949 118.931 119.914 -0.057 0.000 2.925 192 V HA 1.007 5.128 4.120 0.002 0.000 0.311 192 V C -1.190 174.843 176.094 -0.102 0.000 1.104 192 V CA -1.105 61.134 62.300 -0.102 0.000 0.954 192 V CB 1.779 33.501 31.823 -0.168 0.000 1.022 192 V HN 1.230 nan 8.190 nan 0.000 0.427 193 K N 2.566 122.901 120.400 -0.109 0.000 2.535 193 K HA 0.725 5.046 4.320 0.002 0.000 0.250 193 K C -1.918 174.573 176.600 -0.181 0.000 0.948 193 K CA -0.466 55.728 56.287 -0.155 0.000 0.796 193 K CB 2.184 34.598 32.500 -0.143 0.000 1.216 193 K HN 0.766 nan 8.250 nan 0.000 0.432 194 V N 5.664 125.413 119.914 -0.276 0.000 2.370 194 V HA 0.418 4.539 4.120 0.002 0.000 0.279 194 V C -0.887 174.920 176.094 -0.478 0.000 1.029 194 V CA -0.547 61.533 62.300 -0.366 0.000 0.870 194 V CB 0.538 32.074 31.823 -0.480 0.000 0.984 194 V HN 0.676 nan 8.190 nan 0.000 0.451 195 Y N 4.121 124.187 120.300 -0.390 0.000 2.342 195 Y HA 0.572 5.123 4.550 0.002 0.000 0.334 195 Y C -0.203 175.443 175.900 -0.422 0.000 1.067 195 Y CA -0.510 57.415 58.100 -0.292 0.000 1.128 195 Y CB 1.649 40.024 38.460 -0.141 0.000 1.200 195 Y HN 0.535 nan 8.280 nan 0.000 0.464 196 F N 4.326 124.346 119.950 0.116 0.000 2.308 196 F HA 0.450 4.978 4.527 0.001 0.000 0.370 196 F C -1.864 173.954 175.800 0.030 0.000 1.100 196 F CA -2.439 55.582 58.000 0.036 0.000 1.108 196 F CB 0.232 39.231 39.000 -0.002 0.000 1.293 196 F HN 0.350 nan 8.300 nan 0.000 0.478 197 P HA 0.081 nan 4.420 nan 0.000 0.271 197 P C -0.473 176.849 177.300 0.037 0.000 1.238 197 P CA -0.663 62.459 63.100 0.037 0.000 0.794 197 P CB 0.462 32.129 31.700 -0.055 0.000 0.959 198 R N 0.519 121.022 120.500 0.006 0.000 2.523 198 R HA -0.029 4.312 4.340 0.002 0.000 0.281 198 R C 0.136 176.419 176.300 -0.029 0.000 0.969 198 R CA -0.393 55.705 56.100 -0.005 0.000 1.093 198 R CB -0.220 30.075 30.300 -0.008 0.000 0.917 198 R HN 0.326 nan 8.270 nan 0.000 0.408 199 Q N 2.875 122.664 119.800 -0.018 0.000 2.286 199 Q HA -0.027 4.314 4.340 0.002 0.000 0.290 199 Q C -0.456 175.535 176.000 -0.015 0.000 1.049 199 Q CA 0.383 56.172 55.803 -0.023 0.000 0.923 199 Q CB 0.993 29.716 28.738 -0.024 0.000 1.183 199 Q HN 0.690 nan 8.270 nan 0.000 0.383 200 S N 2.466 118.162 115.700 -0.007 0.000 2.525 200 S HA 0.044 4.515 4.470 0.002 0.000 0.285 200 S C 0.955 175.587 174.600 0.053 0.000 1.283 200 S CA 0.199 58.431 58.200 0.053 0.000 1.072 200 S CB 0.140 63.443 63.200 0.171 0.000 0.867 200 S HN 0.815 nan 8.310 nan 0.000 0.492 201 S N 5.001 120.730 115.700 0.048 0.000 2.547 201 S HA 0.004 4.475 4.470 0.002 0.000 0.235 201 S C 1.236 175.861 174.600 0.041 0.000 0.980 201 S CA 0.563 58.784 58.200 0.036 0.000 0.941 201 S CB -0.466 62.752 63.200 0.030 0.000 0.763 201 S HN 0.768 nan 8.310 nan 0.000 0.532 202 L N 1.051 122.309 121.223 0.058 0.000 2.607 202 L HA 0.357 4.698 4.340 0.002 0.000 0.228 202 L C -0.447 176.448 176.870 0.042 0.000 1.123 202 L CA -0.204 54.663 54.840 0.046 0.000 0.890 202 L CB 0.382 42.469 42.059 0.047 0.000 1.103 202 L HN 0.186 nan 8.230 nan 0.000 0.468 203 V N -0.610 119.335 119.914 0.052 0.000 2.531 203 V HA 0.255 4.376 4.120 0.002 0.000 0.301 203 V C 0.699 176.813 176.094 0.034 0.000 1.034 203 V CA -0.167 62.162 62.300 0.048 0.000 0.865 203 V CB 1.552 33.421 31.823 0.076 0.000 0.995 203 V HN 0.254 nan 8.190 nan 0.000 0.424 204 T N -1.926 112.644 114.554 0.027 0.000 3.043 204 T HA -0.003 4.348 4.350 0.002 0.000 0.272 204 T C 1.104 175.816 174.700 0.019 0.000 0.990 204 T CA 0.636 62.746 62.100 0.017 0.000 0.897 204 T CB 0.234 69.110 68.868 0.013 0.000 1.111 204 T HN 0.679 nan 8.240 nan 0.000 0.529 205 T N 1.062 115.636 114.554 0.034 0.000 3.040 205 T HA 0.574 4.925 4.350 0.002 0.000 0.250 205 T C 0.295 175.028 174.700 0.055 0.000 1.058 205 T CA -0.181 61.944 62.100 0.042 0.000 0.988 205 T CB -0.390 68.511 68.868 0.056 0.000 0.993 205 T HN 0.710 nan 8.240 nan 0.000 0.519 206 L N -2.439 118.818 121.223 0.057 0.000 2.838 206 L HA 0.625 4.966 4.340 0.002 0.000 0.266 206 L C -1.549 175.345 176.870 0.041 0.000 1.040 206 L CA -1.615 53.262 54.840 0.062 0.000 0.906 206 L CB 1.584 43.726 42.059 0.138 0.000 1.501 206 L HN -0.340 nan 8.230 nan 0.000 0.407 207 R N 1.279 121.793 120.500 0.023 0.000 2.316 207 R HA 0.483 4.824 4.340 0.002 0.000 0.314 207 R C -1.323 175.055 176.300 0.131 0.000 1.069 207 R CA -0.205 55.904 56.100 0.014 0.000 0.959 207 R CB 0.231 30.444 30.300 -0.144 0.000 0.987 207 R HN 0.644 nan 8.270 nan 0.000 0.446 208 D N 2.983 123.441 120.400 0.096 0.000 2.795 208 D HA 0.200 4.841 4.640 0.002 0.000 0.206 208 D C -2.664 173.595 176.300 -0.068 0.000 1.278 208 D CA -1.373 52.671 54.000 0.073 0.000 0.839 208 D CB 2.027 42.916 40.800 0.150 0.000 1.700 208 D HN 0.133 nan 8.370 nan 0.000 0.549 209 P HA 0.316 nan 4.420 nan 0.000 0.289 209 P C -0.993 176.261 177.300 -0.076 0.000 1.299 209 P CA -0.383 62.509 63.100 -0.348 0.000 0.766 209 P CB 0.975 32.152 31.700 -0.872 0.000 1.226 210 Q N -0.892 118.862 119.800 -0.077 0.000 2.379 210 Q HA 0.586 4.927 4.340 0.002 0.000 0.278 210 Q C -1.457 174.486 176.000 -0.095 0.000 1.068 210 Q CA -0.826 54.917 55.803 -0.101 0.000 0.816 210 Q CB 2.405 31.072 28.738 -0.120 0.000 1.387 210 Q HN 0.274 nan 8.270 nan 0.000 0.413 211 L N 2.759 123.917 121.223 -0.109 0.000 2.372 211 L HA 0.603 4.944 4.340 0.002 0.000 0.274 211 L C -1.606 175.255 176.870 -0.014 0.000 0.988 211 L CA -0.667 54.154 54.840 -0.032 0.000 0.833 211 L CB 1.679 43.723 42.059 -0.025 0.000 1.236 211 L HN 0.503 nan 8.230 nan 0.000 0.410 212 V N 5.847 125.755 119.914 -0.011 0.000 2.459 212 V HA 0.628 4.749 4.120 0.002 0.000 0.295 212 V C 0.274 176.379 176.094 0.018 0.000 1.029 212 V CA -0.532 61.750 62.300 -0.029 0.000 0.874 212 V CB 2.016 33.792 31.823 -0.079 0.000 0.985 212 V HN 0.578 nan 8.190 nan 0.000 0.438 216 T N -1.702 112.925 114.554 0.121 0.000 2.788 216 T HA 0.177 4.528 4.350 0.002 0.000 0.280 216 T C 1.522 176.238 174.700 0.027 0.000 0.984 216 T CA 0.213 62.333 62.100 0.032 0.000 0.972 216 T CB 0.998 69.840 68.868 -0.042 0.000 1.039 216 T HN 0.585 nan 8.240 nan 0.000 0.530 217 T N -1.276 113.278 114.554 -0.000 0.000 2.833 217 T HA -0.131 4.220 4.350 0.002 0.000 0.269 217 T C 2.015 176.723 174.700 0.014 0.000 1.054 217 T CA 1.333 63.442 62.100 0.016 0.000 1.135 217 T CB -0.894 67.984 68.868 0.016 0.000 0.869 217 T HN 0.808 nan 8.240 nan 0.000 0.466 218 S N 0.460 116.163 115.700 0.005 0.000 2.593 218 S HA 0.452 4.923 4.470 0.002 0.000 0.217 218 S C 1.756 176.363 174.600 0.012 0.000 0.966 218 S CA 0.323 58.526 58.200 0.006 0.000 0.914 218 S CB -0.558 62.641 63.200 -0.002 0.000 0.776 218 S HN 1.279 nan 8.310 nan 0.000 0.523 219 G N 1.050 109.862 108.800 0.020 0.000 2.141 219 G HA2 -0.208 3.753 3.960 0.002 0.000 0.231 219 G HA3 -0.208 3.753 3.960 0.002 0.000 0.231 219 G C -0.042 174.876 174.900 0.030 0.000 0.984 219 G CA -0.075 45.041 45.100 0.027 0.000 0.660 219 G HN 0.593 nan 8.290 nan 0.000 0.525 220 I N 0.957 121.543 120.570 0.027 0.000 2.598 220 I HA 0.106 4.277 4.170 0.002 0.000 0.284 220 I C 0.756 176.908 176.117 0.059 0.000 1.140 220 I CA -0.027 61.293 61.300 0.034 0.000 1.420 220 I CB 0.609 38.622 38.000 0.022 0.000 1.387 220 I HN 0.253 nan 8.210 nan 0.000 0.553 221 N N 6.901 125.636 118.700 0.059 0.000 2.422 221 N HA 0.510 5.251 4.740 0.002 0.000 0.266 221 N C -1.073 174.489 175.510 0.087 0.000 1.007 221 N CA -0.389 52.704 53.050 0.071 0.000 0.941 221 N CB 0.698 39.218 38.487 0.054 0.000 1.115 221 N HN 0.419 nan 8.380 nan 0.000 0.492 222 I N 3.441 124.075 120.570 0.107 0.000 2.389 222 I HA 0.307 4.478 4.170 0.002 0.000 0.288 222 I C -0.761 175.416 176.117 0.099 0.000 0.999 222 I CA -0.979 60.391 61.300 0.116 0.000 1.129 222 I CB 1.794 39.888 38.000 0.157 0.000 1.288 222 I HN 0.179 nan 8.210 nan 0.000 0.444 223 V N 7.222 127.208 119.914 0.120 0.000 2.417 223 V HA 0.477 4.598 4.120 0.002 0.000 0.291 223 V C -0.206 175.946 176.094 0.097 0.000 1.024 223 V CA -0.651 61.728 62.300 0.131 0.000 0.861 223 V CB 1.953 33.896 31.823 0.200 0.000 0.985 223 V HN 0.405 nan 8.190 nan 0.000 0.436 224 V N 4.433 124.378 119.914 0.051 0.000 2.531 224 V HA 0.422 4.543 4.120 0.002 0.000 0.301 224 V C -0.222 175.900 176.094 0.048 0.000 1.034 224 V CA -0.789 61.518 62.300 0.011 0.000 0.865 224 V CB 1.997 33.841 31.823 0.035 0.000 0.995 224 V HN 0.923 nan 8.190 nan 0.000 0.424 225 E N 3.159 123.400 120.200 0.068 0.000 2.200 225 E HA 0.506 4.857 4.350 0.002 0.000 0.283 225 E C -1.080 175.669 176.600 0.248 0.000 1.015 225 E CA -0.446 56.057 56.400 0.172 0.000 0.819 225 E CB 2.047 31.929 29.700 0.302 0.000 1.081 225 E HN 0.448 nan 8.360 nan 0.000 0.397 226 V N 4.745 124.747 119.914 0.148 0.000 2.357 226 V HA 0.288 4.409 4.120 0.002 0.000 0.284 226 V C -0.902 175.244 176.094 0.088 0.000 1.018 226 V CA -0.685 61.703 62.300 0.146 0.000 0.841 226 V CB 0.708 32.572 31.823 0.069 0.000 0.991 226 V HN 0.564 nan 8.190 nan 0.000 0.437 227 F N 6.331 126.151 119.950 -0.217 0.000 2.810 227 F HA 0.423 4.950 4.527 0.001 0.000 0.373 227 F C 0.570 176.175 175.800 -0.326 0.000 1.174 227 F CA -1.359 56.383 58.000 -0.430 0.000 1.141 227 F CB 1.843 40.221 39.000 -1.037 0.000 1.420 227 F HN 0.328 nan 8.300 nan 0.000 0.518 228 V N 1.051 120.997 119.914 0.054 0.000 3.623 228 V HA 0.287 4.408 4.120 0.002 0.000 0.271 228 V C 0.381 176.329 176.094 -0.245 0.000 1.248 228 V CA 0.623 62.831 62.300 -0.154 0.000 1.156 228 V CB -0.441 31.233 31.823 -0.248 0.000 0.870 228 V HN 0.660 nan 8.190 nan 0.000 0.453 229 N N 0.532 119.049 118.700 -0.305 0.000 2.610 229 N HA 0.181 4.922 4.740 0.002 0.000 0.307 229 N C 1.002 175.962 175.510 -0.918 0.000 1.813 229 N CA 0.580 53.397 53.050 -0.388 0.000 0.901 229 N CB 1.125 39.540 38.487 -0.120 0.000 1.354 229 N HN 0.754 nan 8.380 nan 0.000 0.491 230 C N -0.174 118.341 119.300 -1.309 0.000 2.491 230 C HA 0.098 4.559 4.460 0.002 0.000 0.277 230 C C 1.538 176.148 174.990 -0.634 0.000 1.455 230 C CA 0.064 58.135 59.018 -1.579 0.000 1.758 230 C CB -0.232 26.724 27.740 -1.307 0.000 1.745 230 C HN 0.492 nan 8.230 nan 0.000 0.558 231 Q N -0.286 119.255 119.800 -0.431 0.000 3.595 231 Q HA -0.332 4.009 4.340 0.002 0.000 0.208 231 Q C 1.113 177.073 176.000 -0.067 0.000 2.563 231 Q CA 2.892 58.593 55.803 -0.169 0.000 0.537 231 Q CB -2.351 26.349 28.738 -0.064 0.000 0.475 231 Q HN 0.950 nan 8.270 nan 0.000 0.677 232 Y N -0.079 120.192 120.300 -0.049 0.000 2.475 232 Y HA 0.492 5.044 4.550 0.002 0.000 0.289 232 Y C 1.157 177.079 175.900 0.036 0.000 1.121 232 Y CA 1.126 59.230 58.100 0.008 0.000 1.257 232 Y CB 0.213 38.692 38.460 0.031 0.000 1.026 232 Y HN 0.377 nan 8.280 nan 0.000 0.555 233 G N -0.652 108.056 108.800 -0.154 0.000 2.351 233 G HA2 0.120 4.081 3.960 0.002 0.000 0.279 233 G HA3 0.120 4.081 3.960 0.002 0.000 0.279 233 G C -2.359 172.524 174.900 -0.029 0.000 1.297 233 G CA -0.824 44.282 45.100 0.011 0.000 0.886 233 G HN 0.195 nan 8.290 nan 0.000 0.493 234 Y N 1.650 121.951 120.300 0.001 0.000 2.328 234 Y HA 0.675 5.226 4.550 0.001 0.000 0.333 234 Y C -1.200 174.747 175.900 0.078 0.000 0.958 234 Y CA -0.820 57.313 58.100 0.054 0.000 1.167 234 Y CB 2.024 40.551 38.460 0.111 0.000 1.151 234 Y HN 0.538 nan 8.280 nan 0.000 0.470 235 D N 5.949 126.197 120.400 -0.253 0.000 2.936 235 D HA 0.401 5.042 4.640 0.002 0.000 0.238 235 D C -1.565 174.633 176.300 -0.169 0.000 1.248 235 D CA -0.282 53.670 54.000 -0.079 0.000 0.903 235 D CB 1.415 42.330 40.800 0.192 0.000 1.544 235 D HN 0.353 nan 8.370 nan 0.000 0.543 236 I N 3.336 123.816 120.570 -0.150 0.000 2.406 236 I HA 0.335 4.506 4.170 0.002 0.000 0.290 236 I C -0.395 175.680 176.117 -0.070 0.000 0.999 236 I CA -0.467 60.780 61.300 -0.089 0.000 1.124 236 I CB 1.275 39.250 38.000 -0.042 0.000 1.289 236 I HN 0.413 nan 8.210 nan 0.000 0.441 237 H N 3.788 122.773 119.070 -0.142 0.000 2.572 237 H HA 0.555 5.112 4.556 0.001 0.000 0.359 237 H C -0.861 174.413 175.328 -0.091 0.000 1.134 237 H CA -0.424 55.548 56.048 -0.127 0.000 1.187 237 H CB 2.182 31.845 29.762 -0.165 0.000 1.597 237 H HN 0.620 nan 8.280 nan 0.000 0.524 238 C N 3.686 123.003 119.300 0.028 0.000 2.892 238 C HA 0.327 4.788 4.460 0.002 0.000 0.360 238 C C -1.429 173.580 174.990 0.032 0.000 1.054 238 C CA -0.633 58.408 59.018 0.039 0.000 1.326 238 C CB -0.730 27.049 27.740 0.065 0.000 1.806 238 C HN 0.754 nan 8.230 nan 0.000 0.490 239 D N 3.408 123.849 120.400 0.067 0.000 2.217 239 D HA 0.565 5.206 4.640 0.002 0.000 0.243 239 D C -0.596 175.749 176.300 0.075 0.000 1.054 239 D CA -0.049 53.994 54.000 0.072 0.000 0.838 239 D CB 2.298 43.166 40.800 0.113 0.000 1.162 239 D HN 0.323 nan 8.370 nan 0.000 0.472 240 V N 2.321 122.264 119.914 0.049 0.000 2.378 240 V HA 0.314 4.435 4.120 0.002 0.000 0.288 240 V C 0.157 176.268 176.094 0.028 0.000 1.016 240 V CA -0.583 61.741 62.300 0.040 0.000 0.840 240 V CB 1.746 33.583 31.823 0.023 0.000 0.994 240 V HN 0.475 nan 8.190 nan 0.000 0.431 241 T N 4.582 119.155 114.554 0.031 0.000 2.733 241 T HA 0.580 4.931 4.350 0.002 0.000 0.294 241 T C 0.581 175.287 174.700 0.011 0.000 0.956 241 T CA -0.028 62.084 62.100 0.020 0.000 0.987 241 T CB 1.243 70.124 68.868 0.021 0.000 0.920 241 T HN 0.880 nan 8.240 nan 0.000 0.470 242 G N 1.649 110.450 108.800 0.003 0.000 2.613 242 G HA2 0.377 4.338 3.960 0.002 0.000 0.303 242 G HA3 0.377 4.338 3.960 0.002 0.000 0.303 242 G C 0.577 175.476 174.900 -0.003 0.000 1.312 242 G CA -0.689 44.410 45.100 -0.003 0.000 1.036 242 G HN 0.710 nan 8.290 nan 0.000 0.513 243 E N -0.580 119.617 120.200 -0.005 0.000 2.267 243 E HA -0.127 4.224 4.350 0.002 0.000 0.197 243 E C 1.486 178.083 176.600 -0.004 0.000 0.998 243 E CA 1.425 57.822 56.400 -0.004 0.000 0.830 243 E CB 0.029 29.725 29.700 -0.006 0.000 0.751 243 E HN 0.614 nan 8.360 nan 0.000 0.491 244 K N -1.508 118.889 120.400 -0.005 0.000 2.553 244 K HA 0.327 4.648 4.320 0.002 0.000 0.205 244 K C 0.350 176.947 176.600 -0.005 0.000 1.168 244 K CA -0.020 56.264 56.287 -0.005 0.000 1.043 244 K CB 1.440 33.937 32.500 -0.006 0.000 0.967 244 K HN 0.056 nan 8.250 nan 0.000 0.585 248 E N 1.345 121.536 120.200 -0.015 0.000 2.165 248 E HA 0.451 4.802 4.350 0.002 0.000 0.266 248 E C -0.684 175.879 176.600 -0.062 0.000 0.889 248 E CA -0.929 55.456 56.400 -0.025 0.000 0.756 248 E CB 2.422 32.110 29.700 -0.021 0.000 1.131 248 E HN 0.651 nan 8.360 nan 0.000 0.411 249 L N 5.627 126.792 121.223 -0.097 0.000 2.490 249 L HA 0.135 4.476 4.340 0.002 0.000 0.274 249 L C -1.990 174.782 176.870 -0.164 0.000 1.201 249 L CA -0.550 54.185 54.840 -0.174 0.000 0.869 249 L CB 0.162 42.044 42.059 -0.295 0.000 1.123 249 L HN 0.411 nan 8.230 nan 0.000 0.484 250 P HA 0.232 nan 4.420 nan 0.000 0.279 250 P C -0.764 176.443 177.300 -0.156 0.000 1.282 250 P CA -0.517 62.508 63.100 -0.125 0.000 0.788 250 P CB 1.022 32.672 31.700 -0.082 0.000 1.139 251 T N -1.494 112.974 114.554 -0.143 0.000 2.804 251 T HA 0.348 4.699 4.350 0.002 0.000 0.272 251 T C -0.554 174.085 174.700 -0.101 0.000 0.986 251 T CA -0.779 61.234 62.100 -0.146 0.000 0.999 251 T CB 0.551 69.313 68.868 -0.177 0.000 1.307 251 T HN 0.101 nan 8.240 nan 0.000 0.586 252 V N 2.490 122.349 119.914 -0.092 0.000 2.508 252 V HA 0.510 4.631 4.120 0.002 0.000 0.281 252 V C 0.936 176.997 176.094 -0.054 0.000 1.041 252 V CA -0.641 61.619 62.300 -0.067 0.000 1.016 252 V CB 0.249 32.034 31.823 -0.064 0.000 0.984 252 V HN 1.011 nan 8.190 nan 0.000 0.478 253 A N 4.603 127.398 122.820 -0.042 0.000 2.498 253 A HA 0.517 4.838 4.320 0.002 0.000 0.239 253 A C 0.455 178.018 177.584 -0.034 0.000 1.068 253 A CA 0.312 52.327 52.037 -0.037 0.000 0.766 253 A CB 0.410 19.395 19.000 -0.024 0.000 1.003 253 A HN 0.953 nan 8.150 nan 0.000 0.497 254 S N 0.814 116.490 115.700 -0.039 0.000 2.549 254 S HA 0.659 5.130 4.470 0.002 0.000 0.280 254 S C -0.105 174.474 174.600 -0.035 0.000 1.109 254 S CA -0.062 58.117 58.200 -0.036 0.000 0.905 254 S CB 1.298 64.470 63.200 -0.046 0.000 1.081 254 S HN 1.938 nan 8.310 nan 0.000 0.477 255 A N 2.503 125.311 122.820 -0.021 0.000 2.483 255 A HA 0.634 4.955 4.320 0.002 0.000 0.238 255 A C 0.564 178.132 177.584 -0.027 0.000 1.070 255 A CA 0.283 52.313 52.037 -0.012 0.000 0.770 255 A CB -0.324 18.676 19.000 0.001 0.000 1.008 255 A HN 1.463 nan 8.150 nan 0.000 0.497 256 A N 1.466 124.279 122.820 -0.011 0.000 2.325 256 A HA 0.665 4.986 4.320 0.002 0.000 0.333 256 A C -0.536 177.089 177.584 0.067 0.000 1.155 256 A CA -0.478 51.536 52.037 -0.039 0.000 0.814 256 A CB 1.117 20.066 19.000 -0.084 0.000 1.206 256 A HN 1.138 nan 8.150 nan 0.000 0.482 257 V N 2.275 122.234 119.914 0.076 0.000 2.604 257 V HA 0.468 4.589 4.120 0.002 0.000 0.305 257 V C -0.157 176.074 176.094 0.228 0.000 1.043 257 V CA -0.701 61.673 62.300 0.124 0.000 0.888 257 V CB 1.837 33.697 31.823 0.061 0.000 0.995 257 V HN 0.936 nan 8.190 nan 0.000 0.429 258 R N 3.596 124.199 120.500 0.173 0.000 2.229 258 R HA 0.656 4.997 4.340 0.002 0.000 0.332 258 R C -0.588 175.753 176.300 0.068 0.000 0.989 258 R CA -0.614 55.560 56.100 0.124 0.000 0.842 258 R CB 1.383 31.695 30.300 0.020 0.000 1.119 258 R HN 0.498 nan 8.270 nan 0.000 0.456 259 K N 1.485 121.923 120.400 0.063 0.000 2.550 259 K HA 0.256 4.577 4.320 0.002 0.000 0.252 259 K C -0.925 175.695 176.600 0.033 0.000 0.943 259 K CA -0.331 55.980 56.287 0.040 0.000 0.806 259 K CB 2.021 34.544 32.500 0.039 0.000 1.289 259 K HN 0.716 nan 8.250 nan 0.000 0.435 260 A N 2.765 125.598 122.820 0.022 0.000 2.511 260 A HA -0.104 4.217 4.320 0.002 0.000 0.297 260 A C 0.764 178.361 177.584 0.021 0.000 1.476 260 A CA 1.796 53.844 52.037 0.018 0.000 0.757 260 A CB -2.124 16.887 19.000 0.017 0.000 1.072 260 A HN 1.994 nan 8.150 nan 0.000 0.413 261 A N -2.297 120.535 122.820 0.019 0.000 2.952 261 A HA -0.159 4.162 4.320 0.002 0.000 0.252 261 A C 0.303 177.908 177.584 0.034 0.000 1.323 261 A CA 2.108 54.157 52.037 0.019 0.000 0.957 261 A CB -1.473 17.536 19.000 0.014 0.000 1.130 261 A HN 1.422 nan 8.150 nan 0.000 0.799 262 K N -1.168 119.262 120.400 0.051 0.000 2.426 262 K HA 0.610 4.931 4.320 0.002 0.000 0.251 262 K C -1.289 175.401 176.600 0.150 0.000 0.941 262 K CA -0.575 55.761 56.287 0.081 0.000 0.808 262 K CB 1.738 34.273 32.500 0.057 0.000 1.265 262 K HN 0.346 nan 8.250 nan 0.000 0.432 263 Y N 1.508 121.805 120.300 -0.005 0.000 2.328 263 Y HA 0.402 4.953 4.550 0.001 0.000 0.337 263 Y C -0.577 175.319 175.900 -0.007 0.000 0.966 263 Y CA -0.947 57.149 58.100 -0.005 0.000 1.136 263 Y CB 0.989 39.446 38.460 -0.006 0.000 1.170 263 Y HN 0.659 nan 8.280 nan 0.000 0.470 264 S N 3.198 118.844 115.700 -0.090 0.000 2.579 264 S HA 0.888 5.359 4.470 0.002 0.000 0.272 264 S C -0.794 173.683 174.600 -0.206 0.000 1.141 264 S CA -0.503 57.603 58.200 -0.158 0.000 0.843 264 S CB 1.885 65.058 63.200 -0.044 0.000 1.122 264 S HN 0.763 nan 8.310 nan 0.000 0.468 265 T N -1.131 113.316 114.554 -0.178 0.000 2.888 265 T HA 0.630 4.981 4.350 0.002 0.000 0.288 265 T C -1.397 173.260 174.700 -0.072 0.000 1.063 265 T CA -0.863 61.158 62.100 -0.131 0.000 1.010 265 T CB 1.228 70.000 68.868 -0.159 0.000 1.214 265 T HN 0.583 nan 8.240 nan 0.000 0.533 266 D N 0.625 120.998 120.400 -0.046 0.000 2.255 266 D HA 0.437 5.078 4.640 0.002 0.000 0.249 266 D C -0.201 176.098 176.300 -0.002 0.000 1.078 266 D CA -0.146 53.845 54.000 -0.015 0.000 0.896 266 D CB 1.411 42.207 40.800 -0.007 0.000 1.194 266 D HN 0.457 nan 8.370 nan 0.000 0.429 267 I N 2.016 122.607 120.570 0.034 0.000 2.412 267 I HA 0.115 4.286 4.170 0.002 0.000 0.296 267 I C 0.143 176.313 176.117 0.088 0.000 0.987 267 I CA -1.032 60.315 61.300 0.077 0.000 1.180 267 I CB 1.591 39.685 38.000 0.157 0.000 1.340 267 I HN 0.056 nan 8.210 nan 0.000 0.455 268 L N 5.899 127.175 121.223 0.087 0.000 2.483 268 L HA 0.035 4.376 4.340 0.002 0.000 0.276 268 L C 0.684 177.631 176.870 0.128 0.000 1.213 268 L CA 0.882 55.774 54.840 0.087 0.000 0.843 268 L CB 1.172 43.285 42.059 0.089 0.000 1.107 268 L HN 0.467 nan 8.230 nan 0.000 0.487 269 V N 0.626 120.590 119.914 0.084 0.000 3.013 269 V HA 0.136 4.257 4.120 0.002 0.000 0.238 269 V C 0.072 176.207 176.094 0.067 0.000 1.161 269 V CA 0.149 62.502 62.300 0.088 0.000 1.170 269 V CB 0.138 31.992 31.823 0.052 0.000 0.917 269 V HN 0.816 nan 8.190 nan 0.000 0.478 270 D N 1.129 121.521 120.400 -0.013 0.000 2.336 270 D HA -0.011 4.630 4.640 0.002 0.000 0.249 270 D C 1.272 177.422 176.300 -0.250 0.000 1.213 270 D CA -0.591 53.335 54.000 -0.123 0.000 0.870 270 D CB 0.574 41.278 40.800 -0.161 0.000 1.076 270 D HN 0.462 nan 8.370 nan 0.000 0.483 271 W N 4.611 125.684 121.300 -0.379 0.000 2.392 271 W HA -0.106 4.555 4.660 0.001 0.000 0.279 271 W C 0.704 176.919 176.519 -0.507 0.000 1.225 271 W CA 0.168 56.967 57.345 -0.910 0.000 1.233 271 W CB -0.464 28.381 29.460 -1.026 0.000 1.122 271 W HN 0.333 nan 8.180 nan 0.000 0.561 272 K N 0.412 120.123 120.400 -1.149 0.000 2.283 272 K HA -0.141 4.180 4.320 0.002 0.000 0.202 272 K C 2.142 178.540 176.600 -0.337 0.000 1.048 272 K CA 1.201 56.935 56.287 -0.921 0.000 0.948 272 K CB -0.103 31.826 32.500 -0.951 0.000 0.742 272 K HN 0.053 nan 8.250 nan 0.000 0.458 273 Q N 0.354 119.989 119.800 -0.276 0.000 2.378 273 Q HA -0.078 4.263 4.340 0.002 0.000 0.205 273 Q C 1.900 177.828 176.000 -0.120 0.000 0.954 273 Q CA 0.856 56.573 55.803 -0.143 0.000 0.901 273 Q CB 0.012 28.680 28.738 -0.116 0.000 0.981 273 Q HN 0.114 nan 8.270 nan 0.000 0.483 274 R N 0.122 120.518 120.500 -0.174 0.000 2.066 274 R HA -0.067 4.274 4.340 0.002 0.000 0.232 274 R C 0.714 176.718 176.300 -0.494 0.000 1.131 274 R CA 1.368 57.266 56.100 -0.337 0.000 0.955 274 R CB -0.236 29.859 30.300 -0.341 0.000 0.851 274 R HN 0.128 nan 8.270 nan 0.000 0.432 275 F N -0.637 119.344 119.950 0.052 0.000 2.735 275 F HA 0.292 4.821 4.527 0.002 0.000 0.304 275 F C 1.184 176.883 175.800 -0.168 0.000 1.119 275 F CA -0.904 57.066 58.000 -0.049 0.000 1.280 275 F CB -0.255 38.698 39.000 -0.078 0.000 0.994 275 F HN -0.042 nan 8.300 nan 0.000 0.520 276 I N 0.753 121.383 120.570 0.101 0.000 2.151 276 I HA -0.328 3.843 4.170 0.002 0.000 0.243 276 I C 1.976 178.199 176.117 0.178 0.000 1.080 276 I CA 2.010 63.438 61.300 0.213 0.000 1.339 276 I CB -0.122 37.952 38.000 0.124 0.000 1.039 276 I HN 0.000 nan 8.210 nan 0.000 0.409 277 D N 0.728 121.190 120.400 0.103 0.000 2.182 277 D HA -0.151 4.490 4.640 0.002 0.000 0.201 277 D C 2.174 178.524 176.300 0.084 0.000 0.986 277 D CA 1.469 55.529 54.000 0.100 0.000 0.847 277 D CB -0.313 40.540 40.800 0.088 0.000 0.942 277 D HN 0.544 nan 8.370 nan 0.000 0.467 278 A N -0.310 122.523 122.820 0.021 0.000 2.066 278 A HA -0.128 4.193 4.320 0.002 0.000 0.218 278 A C 1.687 179.207 177.584 -0.106 0.000 1.157 278 A CA 0.584 52.611 52.037 -0.017 0.000 0.670 278 A CB -0.634 18.363 19.000 -0.005 0.000 0.804 278 A HN 0.176 nan 8.150 nan 0.000 0.453 279 Y N 0.930 121.281 120.300 0.084 0.000 2.114 279 Y HA -0.199 4.352 4.550 0.002 0.000 0.284 279 Y C 2.230 178.121 175.900 -0.015 0.000 1.143 279 Y CA 1.345 59.452 58.100 0.012 0.000 1.135 279 Y CB -0.540 38.030 38.460 0.184 0.000 0.980 279 Y HN 0.324 nan 8.280 nan 0.000 0.499 280 D N 0.075 120.614 120.400 0.232 0.000 2.123 280 D HA -0.169 4.472 4.640 0.002 0.000 0.196 280 D C 2.238 178.587 176.300 0.082 0.000 0.992 280 D CA 1.572 55.678 54.000 0.175 0.000 0.833 280 D CB -0.337 40.542 40.800 0.132 0.000 0.954 280 D HN 0.353 nan 8.370 nan 0.000 0.455 281 I N 1.574 122.153 120.570 0.015 0.000 2.202 281 I HA -0.245 3.926 4.170 0.002 0.000 0.242 281 I C 2.682 178.600 176.117 -0.332 0.000 1.091 281 I CA 1.098 62.369 61.300 -0.047 0.000 1.368 281 I CB -0.438 37.595 38.000 0.054 0.000 1.058 281 I HN 0.071 nan 8.210 nan 0.000 0.410 282 E N 1.226 121.054 120.200 -0.619 0.000 2.077 282 E HA -0.242 4.109 4.350 0.002 0.000 0.193 282 E C 2.133 178.424 176.600 -0.515 0.000 0.989 282 E CA 1.474 57.168 56.400 -1.177 0.000 0.800 282 E CB -0.543 28.674 29.700 -0.805 0.000 0.746 282 E HN 0.323 nan 8.360 nan 0.000 0.452 283 F N 1.399 121.189 119.950 -0.266 0.000 2.146 283 F HA -0.078 4.450 4.527 0.002 0.000 0.298 283 F C 2.642 178.525 175.800 0.138 0.000 1.096 283 F CA 1.298 59.227 58.000 -0.119 0.000 1.275 283 F CB -0.693 38.212 39.000 -0.158 0.000 1.008 283 F HN 0.077 nan 8.300 nan 0.000 0.480 284 Q N 0.538 120.471 119.800 0.222 0.000 2.124 284 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 284 Q C 1.772 177.873 176.000 0.168 0.000 0.977 284 Q CA 1.984 57.898 55.803 0.185 0.000 0.850 284 Q CB -0.549 28.250 28.738 0.102 0.000 0.901 284 Q HN 0.413 nan 8.270 nan 0.000 0.429 285 D N -1.300 119.155 120.400 0.092 0.000 2.097 285 D HA -0.174 4.467 4.640 0.002 0.000 0.195 285 D C 1.538 177.929 176.300 0.152 0.000 0.989 285 D CA 1.178 55.249 54.000 0.119 0.000 0.827 285 D CB -0.318 40.558 40.800 0.126 0.000 0.966 285 D HN 0.307 nan 8.370 nan 0.000 0.456 286 F N -0.130 119.815 119.950 -0.009 0.000 2.069 286 F HA -0.161 4.367 4.527 0.002 0.000 0.298 286 F C 1.751 177.435 175.800 -0.193 0.000 1.113 286 F CA 1.505 59.455 58.000 -0.084 0.000 1.214 286 F CB -0.503 38.447 39.000 -0.083 0.000 0.978 286 F HN -0.020 nan 8.300 nan 0.000 0.474 287 F N 0.519 120.488 119.950 0.032 0.000 2.325 287 F HA -0.086 4.442 4.527 0.002 0.000 0.299 287 F C 2.204 177.937 175.800 -0.111 0.000 1.090 287 F CA 1.167 59.102 58.000 -0.109 0.000 1.392 287 F CB -0.785 38.209 39.000 -0.010 0.000 1.053 287 F HN -0.053 nan 8.300 nan 0.000 0.521 288 D N -0.195 120.271 120.400 0.111 0.000 2.178 288 D HA -0.085 4.556 4.640 0.002 0.000 0.202 288 D C 2.321 178.615 176.300 -0.011 0.000 0.974 288 D CA 0.920 54.952 54.000 0.052 0.000 0.841 288 D CB -0.167 40.673 40.800 0.067 0.000 0.953 288 D HN 0.217 nan 8.370 nan 0.000 0.478 289 R N -0.240 120.225 120.500 -0.057 0.000 2.062 289 R HA -0.016 4.325 4.340 0.002 0.000 0.229 289 R C 2.001 178.192 176.300 -0.182 0.000 1.128 289 R CA 0.441 56.483 56.100 -0.096 0.000 0.960 289 R CB -0.278 29.971 30.300 -0.084 0.000 0.855 289 R HN 0.128 nan 8.270 nan 0.000 0.432 290 L N 1.313 122.340 121.223 -0.326 0.000 2.093 290 L HA -0.123 4.218 4.340 0.002 0.000 0.208 290 L C 1.536 178.268 176.870 -0.230 0.000 1.085 290 L CA 1.691 56.272 54.840 -0.431 0.000 0.755 290 L CB -1.003 40.613 42.059 -0.738 0.000 0.904 290 L HN 0.192 nan 8.230 nan 0.000 0.435 291 N N -0.895 117.737 118.700 -0.114 0.000 2.309 291 N HA -0.081 4.660 4.740 0.002 0.000 0.182 291 N C 1.464 176.946 175.510 -0.046 0.000 1.018 291 N CA 0.801 53.822 53.050 -0.049 0.000 0.876 291 N CB -0.046 38.439 38.487 -0.002 0.000 0.972 291 N HN 0.321 nan 8.380 nan 0.000 0.434 292 A N 0.131 122.919 122.820 -0.054 0.000 2.278 292 A HA 0.379 4.700 4.320 0.002 0.000 0.212 292 A C 1.463 179.022 177.584 -0.043 0.000 1.213 292 A CA 0.520 52.535 52.037 -0.036 0.000 0.840 292 A CB -0.410 18.576 19.000 -0.024 0.000 0.866 292 A HN 0.295 nan 8.150 nan 0.000 0.489 293 G N -1.185 107.576 108.800 -0.065 0.000 2.148 293 G HA2 -0.220 3.741 3.960 0.002 0.000 0.254 293 G HA3 -0.220 3.741 3.960 0.002 0.000 0.254 293 G C 0.009 174.877 174.900 -0.053 0.000 0.981 293 G CA 0.528 45.596 45.100 -0.053 0.000 0.670 293 G HN 0.493 nan 8.290 nan 0.000 0.528 294 L N 0.004 121.180 121.223 -0.080 0.000 2.334 294 L HA 0.602 4.943 4.340 0.002 0.000 0.270 294 L C -2.012 174.807 176.870 -0.086 0.000 1.018 294 L CA -2.650 52.153 54.840 -0.060 0.000 0.811 294 L CB 1.547 43.581 42.059 -0.042 0.000 1.271 294 L HN -0.157 nan 8.230 nan 0.000 0.443 295 P HA 0.218 nan 4.420 nan 0.000 0.274 295 P C -2.548 174.752 177.300 -0.000 0.000 1.237 295 P CA -1.256 61.855 63.100 0.019 0.000 0.793 295 P CB -0.150 31.571 31.700 0.034 0.000 0.977 296 P HA 0.073 nan 4.420 nan 0.000 0.267 296 P C -0.248 177.146 177.300 0.157 0.000 1.200 296 P CA 0.370 63.538 63.100 0.114 0.000 0.772 296 P CB 0.252 32.142 31.700 0.317 0.000 0.855 297 A N 1.892 124.824 122.820 0.186 0.000 2.610 297 A HA 0.515 4.836 4.320 0.002 0.000 0.291 297 A C 0.865 178.563 177.584 0.191 0.000 1.116 297 A CA 0.152 52.290 52.037 0.168 0.000 0.963 297 A CB -0.294 18.786 19.000 0.132 0.000 1.220 297 A HN 0.581 nan 8.150 nan 0.000 0.530 298 G N 0.108 109.055 108.800 0.246 0.000 2.531 298 G HA2 0.529 4.490 3.960 0.002 0.000 0.281 298 G HA3 0.529 4.490 3.960 0.002 0.000 0.281 298 G C -2.848 172.126 174.900 0.122 0.000 1.382 298 G CA -1.829 43.392 45.100 0.201 0.000 1.045 298 G HN 0.099 nan 8.290 nan 0.000 0.533 299 P HA 0.112 nan 4.420 nan 0.000 0.263 299 P C 0.360 177.735 177.300 0.126 0.000 1.175 299 P CA 0.324 63.484 63.100 0.100 0.000 0.761 299 P CB 0.509 32.304 31.700 0.157 0.000 0.794 300 T N -1.137 113.528 114.554 0.186 0.000 2.936 300 T HA 0.263 4.614 4.350 0.002 0.000 0.282 300 T C 1.310 176.094 174.700 0.140 0.000 1.003 300 T CA -0.535 61.705 62.100 0.234 0.000 1.005 300 T CB 0.698 69.802 68.868 0.393 0.000 1.097 300 T HN 0.109 nan 8.240 nan 0.000 0.532 301 S N -0.304 115.482 115.700 0.143 0.000 2.387 301 S HA -0.119 4.352 4.470 0.002 0.000 0.230 301 S C 1.430 175.961 174.600 -0.115 0.000 1.035 301 S CA 1.161 59.372 58.200 0.018 0.000 1.014 301 S CB -0.646 62.607 63.200 0.090 0.000 0.836 301 S HN 0.766 nan 8.310 nan 0.000 0.466 302 W N 2.588 123.537 121.300 -0.585 0.000 2.358 302 W HA -0.149 4.512 4.660 0.002 0.000 0.303 302 W C 1.181 177.647 176.519 -0.088 0.000 1.208 302 W CA 1.338 58.399 57.345 -0.474 0.000 1.274 302 W CB -0.256 28.814 29.460 -0.650 0.000 1.138 302 W HN 0.313 nan 8.180 nan 0.000 0.515 303 D N -0.306 120.101 120.400 0.011 0.000 2.144 303 D HA -0.127 4.514 4.640 0.002 0.000 0.199 303 D C 2.254 178.512 176.300 -0.070 0.000 0.984 303 D CA 1.811 55.803 54.000 -0.013 0.000 0.834 303 D CB -0.838 40.058 40.800 0.159 0.000 0.955 303 D HN 0.279 nan 8.370 nan 0.000 0.465 304 G N -0.167 108.649 108.800 0.026 0.000 2.394 304 G HA2 -0.271 3.690 3.960 0.002 0.000 0.215 304 G HA3 -0.271 3.690 3.960 0.002 0.000 0.215 304 G C 1.571 176.444 174.900 -0.043 0.000 1.165 304 G CA 0.346 45.497 45.100 0.084 0.000 0.784 304 G HN 0.290 nan 8.290 nan 0.000 0.535 305 Y N 1.222 121.367 120.300 -0.259 0.000 2.114 305 Y HA -0.160 4.391 4.550 0.002 0.000 0.282 305 Y C 2.567 178.197 175.900 -0.451 0.000 1.165 305 Y CA 1.588 59.469 58.100 -0.366 0.000 1.148 305 Y CB -0.177 37.964 38.460 -0.532 0.000 0.972 305 Y HN 0.105 nan 8.280 nan 0.000 0.504 306 L N -0.324 120.543 121.223 -0.592 0.000 2.046 306 L HA -0.248 4.093 4.340 0.002 0.000 0.208 306 L C 2.838 179.462 176.870 -0.411 0.000 1.077 306 L CA 1.173 55.647 54.840 -0.609 0.000 0.747 306 L CB -1.050 40.626 42.059 -0.638 0.000 0.896 306 L HN 0.374 nan 8.230 nan 0.000 0.432 307 A N 0.053 122.697 122.820 -0.294 0.000 1.902 307 A HA -0.175 4.146 4.320 0.002 0.000 0.217 307 A C 2.560 180.059 177.584 -0.141 0.000 1.181 307 A CA 1.730 53.663 52.037 -0.174 0.000 0.623 307 A CB -0.712 18.246 19.000 -0.070 0.000 0.818 307 A HN 0.407 nan 8.150 nan 0.000 0.443 308 A N -0.362 122.355 122.820 -0.171 0.000 1.873 308 A HA -0.095 4.226 4.320 0.002 0.000 0.218 308 A C 2.247 179.705 177.584 -0.211 0.000 1.193 308 A CA 2.150 54.090 52.037 -0.161 0.000 0.629 308 A CB -1.182 17.704 19.000 -0.190 0.000 0.826 308 A HN 0.493 nan 8.150 nan 0.000 0.447 309 V N -0.282 119.397 119.914 -0.392 0.000 2.287 309 V HA -0.246 3.875 4.120 0.002 0.000 0.248 309 V C 2.725 178.691 176.094 -0.213 0.000 1.053 309 V CA 2.518 64.609 62.300 -0.348 0.000 1.027 309 V CB -1.474 30.043 31.823 -0.510 0.000 0.646 309 V HN 0.624 nan 8.190 nan 0.000 0.447 310 T N 0.411 114.840 114.554 -0.209 0.000 2.708 310 T HA -0.135 4.216 4.350 0.002 0.000 0.266 310 T C 2.100 176.689 174.700 -0.185 0.000 1.037 310 T CA 1.638 63.628 62.100 -0.182 0.000 1.146 310 T CB -0.459 68.296 68.868 -0.187 0.000 0.865 310 T HN 0.574 nan 8.240 nan 0.000 0.435 311 A N 1.729 124.463 122.820 -0.142 0.000 1.877 311 A HA -0.173 4.148 4.320 0.002 0.000 0.216 311 A C 2.066 179.559 177.584 -0.153 0.000 1.186 311 A CA 2.108 54.062 52.037 -0.139 0.000 0.620 311 A CB -1.011 17.998 19.000 0.015 0.000 0.822 311 A HN 0.424 nan 8.150 nan 0.000 0.443 312 D N -0.257 120.122 120.400 -0.035 0.000 2.126 312 D HA -0.150 4.491 4.640 0.002 0.000 0.190 312 D C 2.176 178.423 176.300 -0.088 0.000 1.001 312 D CA 2.026 56.010 54.000 -0.027 0.000 0.841 312 D CB -0.201 40.586 40.800 -0.022 0.000 0.949 312 D HN 0.437 nan 8.370 nan 0.000 0.446 313 A N -0.466 122.289 122.820 -0.108 0.000 1.972 313 A HA -0.191 4.130 4.320 0.002 0.000 0.219 313 A C 2.444 179.949 177.584 -0.132 0.000 1.169 313 A CA 1.311 53.284 52.037 -0.107 0.000 0.635 313 A CB -0.905 18.031 19.000 -0.106 0.000 0.810 313 A HN 0.422 nan 8.150 nan 0.000 0.446 314 C N -1.451 117.744 119.300 -0.174 0.000 2.436 314 C HA -0.074 4.387 4.460 0.002 0.000 0.277 314 C C 2.757 177.631 174.990 -0.194 0.000 1.241 314 C CA 1.189 60.086 59.018 -0.201 0.000 1.721 314 C CB -1.169 26.427 27.740 -0.241 0.000 2.043 314 C HN 0.467 nan 8.230 nan 0.000 0.472 315 V N 0.868 120.644 119.914 -0.231 0.000 2.407 315 V HA -0.221 3.900 4.120 0.002 0.000 0.248 315 V C 2.450 178.485 176.094 -0.098 0.000 1.055 315 V CA 2.090 64.268 62.300 -0.204 0.000 1.049 315 V CB -0.660 30.989 31.823 -0.291 0.000 0.662 315 V HN 0.568 nan 8.190 nan 0.000 0.455 316 K N -0.142 120.209 120.400 -0.083 0.000 2.097 316 K HA -0.196 4.125 4.320 0.002 0.000 0.206 316 K C 2.485 179.053 176.600 -0.054 0.000 1.049 316 K CA 1.671 57.926 56.287 -0.053 0.000 0.933 316 K CB -0.306 32.163 32.500 -0.051 0.000 0.717 316 K HN 0.383 nan 8.250 nan 0.000 0.442 317 S N 0.409 116.061 115.700 -0.080 0.000 2.382 317 S HA -0.173 4.298 4.470 0.002 0.000 0.228 317 S C 1.864 176.434 174.600 -0.049 0.000 1.027 317 S CA 1.269 59.416 58.200 -0.088 0.000 0.991 317 S CB -0.145 62.974 63.200 -0.134 0.000 0.823 317 S HN 0.378 nan 8.310 nan 0.000 0.469 318 Q N 0.137 119.923 119.800 -0.023 0.000 2.112 318 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 318 Q C 2.117 178.223 176.000 0.177 0.000 0.987 318 Q CA 2.035 57.934 55.803 0.161 0.000 0.858 318 Q CB -0.167 28.663 28.738 0.154 0.000 0.905 318 Q HN 0.690 nan 8.270 nan 0.000 0.420 319 E N -0.704 119.530 120.200 0.056 0.000 2.076 319 E HA -0.104 4.247 4.350 0.002 0.000 0.190 319 E C 2.013 178.621 176.600 0.012 0.000 0.979 319 E CA 1.557 57.970 56.400 0.023 0.000 0.807 319 E CB 0.096 29.795 29.700 -0.001 0.000 0.761 319 E HN 0.432 nan 8.360 nan 0.000 0.454 320 T N -3.005 111.550 114.554 0.001 0.000 3.051 320 T HA 0.200 4.551 4.350 0.002 0.000 0.255 320 T C 1.672 176.364 174.700 -0.014 0.000 1.085 320 T CA 0.446 62.539 62.100 -0.013 0.000 1.109 320 T CB 0.437 69.290 68.868 -0.026 0.000 0.921 320 T HN 0.280 nan 8.240 nan 0.000 0.488 321 G N 1.747 110.544 108.800 -0.004 0.000 2.155 321 G HA2 -0.228 3.733 3.960 0.002 0.000 0.257 321 G HA3 -0.228 3.733 3.960 0.002 0.000 0.257 321 G C -0.160 174.686 174.900 -0.089 0.000 0.983 321 G CA 0.100 45.184 45.100 -0.026 0.000 0.676 321 G HN 0.652 nan 8.290 nan 0.000 0.528 322 N N -0.242 118.404 118.700 -0.089 0.000 2.362 322 N HA 0.519 5.260 4.740 0.002 0.000 0.299 322 N C -0.065 175.373 175.510 -0.120 0.000 1.170 322 N CA -0.313 52.677 53.050 -0.101 0.000 0.825 322 N CB 1.006 39.455 38.487 -0.063 0.000 1.299 322 N HN 0.031 nan 8.380 nan 0.000 0.502 323 T N 1.722 116.208 114.554 -0.114 0.000 2.867 323 T HA 0.057 4.408 4.350 0.002 0.000 0.297 323 T C 0.084 174.744 174.700 -0.067 0.000 0.989 323 T CA 0.270 62.315 62.100 -0.092 0.000 1.159 323 T CB 0.150 68.979 68.868 -0.064 0.000 0.928 323 T HN 0.180 nan 8.240 nan 0.000 0.538 324 E N 2.429 122.587 120.200 -0.069 0.000 2.207 324 E HA 0.374 4.725 4.350 0.002 0.000 0.270 324 E C -0.125 176.449 176.600 -0.043 0.000 0.927 324 E CA -0.884 55.483 56.400 -0.056 0.000 0.799 324 E CB 1.564 31.224 29.700 -0.068 0.000 1.172 324 E HN 0.322 nan 8.360 nan 0.000 0.404 325 I N 1.752 122.304 120.570 -0.029 0.000 2.428 325 I HA 0.130 4.301 4.170 0.002 0.000 0.289 325 I C 0.289 176.395 176.117 -0.018 0.000 1.019 325 I CA -0.877 60.414 61.300 -0.014 0.000 1.351 325 I CB 0.873 38.870 38.000 -0.005 0.000 1.412 325 I HN 0.136 nan 8.210 nan 0.000 0.513 326 V N 6.511 126.422 119.914 -0.004 0.000 2.364 326 V HA 0.262 4.383 4.120 0.002 0.000 0.272 326 V C 0.365 176.463 176.094 0.007 0.000 1.036 326 V CA -0.615 61.680 62.300 -0.008 0.000 0.880 326 V CB 0.729 32.563 31.823 0.019 0.000 0.991 326 V HN 0.632 nan 8.190 nan 0.000 0.460 327 E N 5.384 125.581 120.200 -0.004 0.000 2.129 327 E HA 0.606 4.957 4.350 0.002 0.000 0.268 327 E C -1.269 175.358 176.600 0.045 0.000 0.900 327 E CA -0.465 55.949 56.400 0.024 0.000 0.755 327 E CB 2.097 31.810 29.700 0.022 0.000 1.117 327 E HN 0.529 nan 8.360 nan 0.000 0.410 328 L N 4.175 125.453 121.223 0.092 0.000 2.381 328 L HA 0.528 4.869 4.340 0.002 0.000 0.268 328 L C -1.993 175.012 176.870 0.225 0.000 0.997 328 L CA -1.856 53.089 54.840 0.176 0.000 0.818 328 L CB 1.634 43.803 42.059 0.183 0.000 1.310 328 L HN 0.429 nan 8.230 nan 0.000 0.416 329 P HA 0.303 nan 4.420 nan 0.000 0.277 329 P C -0.725 176.739 177.300 0.274 0.000 1.271 329 P CA -0.581 62.671 63.100 0.254 0.000 0.795 329 P CB 0.644 32.486 31.700 0.237 0.000 1.101 330 S N -0.224 115.558 115.700 0.137 0.000 2.560 330 S HA 0.048 4.519 4.470 0.002 0.000 0.284 330 S C 0.400 174.958 174.600 -0.069 0.000 1.327 330 S CA -0.413 57.823 58.200 0.060 0.000 1.055 330 S CB 0.105 63.311 63.200 0.010 0.000 0.868 330 S HN 0.402 nan 8.310 nan 0.000 0.506 331 K N 2.970 123.273 120.400 -0.162 0.000 2.412 331 K HA 0.135 4.456 4.320 0.002 0.000 0.284 331 K C -2.610 173.701 176.600 -0.482 0.000 1.046 331 K CA -1.500 54.399 56.287 -0.646 0.000 0.999 331 K CB 0.050 32.289 32.500 -0.436 0.000 0.941 331 K HN 0.227 nan 8.250 nan 0.000 0.474 332 P HA 0.040 nan 4.420 nan 0.000 0.271 332 P C -0.238 176.990 177.300 -0.120 0.000 1.216 332 P CA -0.294 62.678 63.100 -0.214 0.000 0.771 332 P CB 0.734 32.371 31.700 -0.106 0.000 0.864 333 D N 1.703 122.060 120.400 -0.072 0.000 2.172 333 D HA -0.221 4.420 4.640 0.002 0.000 0.196 333 D C 1.473 177.735 176.300 -0.062 0.000 0.999 333 D CA 1.315 55.280 54.000 -0.059 0.000 0.856 333 D CB -0.423 40.350 40.800 -0.045 0.000 0.934 333 D HN 0.392 nan 8.370 nan 0.000 0.453 334 F N 0.481 120.292 119.950 -0.231 0.000 2.176 334 F HA -0.298 4.230 4.527 0.002 0.000 0.301 334 F C 1.574 177.050 175.800 -0.540 0.000 1.071 334 F CA 1.437 59.205 58.000 -0.387 0.000 1.289 334 F CB -0.196 38.505 39.000 -0.499 0.000 1.028 334 F HN -0.005 nan 8.300 nan 0.000 0.494 335 Y N -0.344 120.003 120.300 0.079 0.000 2.457 335 Y HA 0.191 4.742 4.550 0.002 0.000 0.263 335 Y C 1.155 177.043 175.900 -0.021 0.000 1.164 335 Y CA -0.326 57.800 58.100 0.044 0.000 1.274 335 Y CB -0.330 38.130 38.460 -0.000 0.000 1.097 335 Y HN -0.212 nan 8.280 nan 0.000 0.523 336 K N 0.000 120.405 120.400 0.008 0.000 2.780 336 K HA 0.000 4.321 4.320 0.002 0.000 0.191 336 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 336 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543