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 1pv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVVKEFSVC GGRLIKLSHN SNSTKTSMNV NIYLPKHYYA QDFPRNKRIP DATA SEQUENCE TVFYLSGLTC TPDNASEKAF WQFQADKYGF AIVFPDTSPR GDEVANDPEG DATA SEQUENCE SWDFGQGAGF YLNATQEPYA QHYQMYDYIH KELPQTLDSH FNXXXXXKLD DATA SEQUENCE FLDNVAITGH SMGGYGAICG YLKGYSGKRY KSCSAFAPIV NPSNVPWGQK DATA SEQUENCE AFKGYLGEXX XXWEAYDPCL LIKNIRHVGD DRILIHVGDS DPFLEEHLKP DATA SEQUENCE ELLLEAVKAT SWQDYVEIKK VHGFDHSYYF VSTFVPEHAE FHARNLGLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.316 32.600 -0.473 0.000 1.302 2 K N 2.177 122.498 120.400 -0.133 0.000 2.482 2 K HA 0.822 5.146 4.320 0.005 0.000 0.257 2 K C -1.578 174.974 176.600 -0.081 0.000 0.969 2 K CA -1.075 55.174 56.287 -0.063 0.000 0.842 2 K CB 2.353 34.843 32.500 -0.016 0.000 1.359 2 K HN 0.364 nan 8.250 nan 0.000 0.441 3 V N 2.350 122.243 119.914 -0.036 0.000 2.465 3 V HA 0.062 4.185 4.120 0.005 0.000 0.279 3 V C 0.848 176.922 176.094 -0.032 0.000 1.045 3 V CA -0.360 61.920 62.300 -0.033 0.000 0.938 3 V CB 1.366 33.185 31.823 -0.007 0.000 0.986 3 V HN 0.755 nan 8.190 nan 0.000 0.467 4 V N 3.588 123.478 119.914 -0.041 0.000 2.502 4 V HA 0.241 4.364 4.120 0.005 0.000 0.234 4 V C 0.789 176.843 176.094 -0.067 0.000 1.072 4 V CA 0.839 63.117 62.300 -0.037 0.000 1.094 4 V CB -0.007 31.804 31.823 -0.020 0.000 0.761 4 V HN 0.688 nan 8.190 nan 0.000 0.489 5 K N 0.399 120.723 120.400 -0.127 0.000 2.350 5 K HA 0.681 5.004 4.320 0.005 0.000 0.241 5 K C -1.015 175.315 176.600 -0.450 0.000 0.994 5 K CA -0.439 55.687 56.287 -0.269 0.000 0.839 5 K CB 2.463 34.789 32.500 -0.290 0.000 1.244 5 K HN 0.281 nan 8.250 nan 0.000 0.443 6 E N 1.572 121.384 120.200 -0.648 0.000 2.428 6 E HA 0.272 4.625 4.350 0.005 0.000 0.307 6 E C -1.635 174.652 176.600 -0.522 0.000 0.902 6 E CA -0.292 55.777 56.400 -0.552 0.000 0.799 6 E CB 0.656 30.245 29.700 -0.185 0.000 1.351 6 E HN 0.337 nan 8.360 nan 0.000 0.392 7 F N -0.192 119.792 119.950 0.057 0.000 2.640 7 F HA 0.641 5.171 4.527 0.006 0.000 0.324 7 F C 0.110 175.937 175.800 0.044 0.000 1.077 7 F CA -1.375 56.648 58.000 0.038 0.000 0.965 7 F CB 0.965 39.982 39.000 0.028 0.000 1.351 7 F HN 0.009 nan 8.300 nan 0.000 0.487 8 S N 0.720 116.580 115.700 0.267 0.000 2.537 8 S HA 0.732 5.206 4.470 0.005 0.000 0.275 8 S C -0.663 174.042 174.600 0.175 0.000 1.272 8 S CA -0.619 57.674 58.200 0.156 0.000 1.050 8 S CB 1.260 64.499 63.200 0.065 0.000 0.961 8 S HN 0.482 nan 8.310 nan 0.000 0.496 9 V N 1.970 122.010 119.914 0.210 0.000 2.733 9 V HA 0.387 4.511 4.120 0.005 0.000 0.306 9 V C 0.584 176.802 176.094 0.206 0.000 1.084 9 V CA -1.041 61.363 62.300 0.174 0.000 0.905 9 V CB 0.486 32.419 31.823 0.184 0.000 1.010 9 V HN 1.199 nan 8.190 nan 0.000 0.424 10 C N 3.461 122.835 119.300 0.125 0.000 0.168 10 C HA -0.227 4.236 4.460 0.005 0.000 0.017 10 C C 2.238 177.305 174.990 0.129 0.000 0.171 10 C CA 1.456 60.563 59.018 0.147 0.000 0.499 10 C CB -1.458 26.391 27.740 0.180 0.000 3.212 10 C HN 1.353 nan 8.230 nan 0.000 1.118 11 G N 0.464 109.350 108.800 0.144 0.000 3.020 11 G HA2 0.505 4.468 3.960 0.005 0.000 0.217 11 G HA3 0.505 4.468 3.960 0.005 0.000 0.217 11 G C 0.549 175.481 174.900 0.054 0.000 1.144 11 G CA 1.492 46.636 45.100 0.073 0.000 0.760 11 G HN 1.272 nan 8.290 nan 0.000 0.548 12 G N -0.189 108.700 108.800 0.149 0.000 3.099 12 G HA2 0.674 4.638 3.960 0.005 0.000 0.151 12 G HA3 0.674 4.638 3.960 0.005 0.000 0.151 12 G C -0.560 174.325 174.900 -0.025 0.000 1.265 12 G CA -0.909 44.188 45.100 -0.004 0.000 0.981 12 G HN 0.249 nan 8.290 nan 0.000 0.601 13 R N -1.356 119.115 120.500 -0.049 0.000 2.668 13 R HA 0.468 4.812 4.340 0.005 0.000 0.272 13 R C -1.883 174.541 176.300 0.207 0.000 1.019 13 R CA -0.718 55.446 56.100 0.107 0.000 0.894 13 R CB 2.223 32.546 30.300 0.039 0.000 1.228 13 R HN 0.373 nan 8.270 nan 0.000 0.460 14 L N 2.661 124.105 121.223 0.368 0.000 2.322 14 L HA 0.623 4.966 4.340 0.005 0.000 0.279 14 L C -1.151 175.816 176.870 0.161 0.000 1.036 14 L CA -0.275 54.808 54.840 0.405 0.000 0.807 14 L CB 1.383 43.778 42.059 0.559 0.000 1.226 14 L HN 0.554 nan 8.230 nan 0.000 0.433 15 I N 4.460 125.112 120.570 0.138 0.000 2.478 15 I HA 0.350 4.523 4.170 0.005 0.000 0.287 15 I C -0.653 175.502 176.117 0.064 0.000 1.042 15 I CA -0.725 60.599 61.300 0.040 0.000 1.067 15 I CB 1.661 39.734 38.000 0.122 0.000 1.233 15 I HN 0.497 nan 8.210 nan 0.000 0.431 16 K N 7.140 127.530 120.400 -0.017 0.000 2.248 16 K HA 0.655 4.978 4.320 0.005 0.000 0.281 16 K C -1.002 175.606 176.600 0.014 0.000 1.054 16 K CA -0.441 55.865 56.287 0.032 0.000 0.903 16 K CB 1.436 33.949 32.500 0.023 0.000 1.077 16 K HN 0.427 nan 8.250 nan 0.000 0.474 17 L N 1.224 122.470 121.223 0.038 0.000 2.303 17 L HA 0.482 4.825 4.340 0.005 0.000 0.266 17 L C -0.001 176.893 176.870 0.040 0.000 1.011 17 L CA -0.708 54.132 54.840 0.001 0.000 0.818 17 L CB 2.062 44.094 42.059 -0.044 0.000 1.326 17 L HN 0.678 nan 8.230 nan 0.000 0.435 18 S N -0.600 115.116 115.700 0.027 0.000 2.595 18 S HA 0.831 5.305 4.470 0.005 0.000 0.281 18 S C -1.270 173.400 174.600 0.117 0.000 1.117 18 S CA -0.642 57.594 58.200 0.061 0.000 0.873 18 S CB 2.064 65.269 63.200 0.008 0.000 1.108 18 S HN 0.894 nan 8.310 nan 0.000 0.477 19 H N 0.041 119.093 119.070 -0.031 0.000 3.043 19 H HA 0.377 4.936 4.556 0.005 0.000 0.317 19 H C -2.137 173.187 175.328 -0.006 0.000 1.321 19 H CA -0.734 55.298 56.048 -0.027 0.000 1.243 19 H CB 0.421 30.164 29.762 -0.032 0.000 1.924 19 H HN 0.614 nan 8.280 nan 0.000 0.527 20 N N 1.848 120.477 118.700 -0.119 0.000 2.439 20 N HA 0.073 4.816 4.740 0.005 0.000 0.243 20 N C -0.030 175.395 175.510 -0.141 0.000 1.088 20 N CA -0.040 52.914 53.050 -0.160 0.000 0.940 20 N CB 1.406 39.863 38.487 -0.050 0.000 1.180 20 N HN 0.550 nan 8.380 nan 0.000 0.505 21 S N 1.289 116.818 115.700 -0.285 0.000 2.576 21 S HA 0.067 4.540 4.470 0.005 0.000 0.276 21 S C 1.212 175.823 174.600 0.018 0.000 1.339 21 S CA -0.350 57.806 58.200 -0.073 0.000 1.039 21 S CB 0.728 63.858 63.200 -0.117 0.000 0.902 21 S HN 0.630 nan 8.310 nan 0.000 0.516 22 N N 2.009 120.768 118.700 0.099 0.000 2.414 22 N HA 0.096 4.839 4.740 0.005 0.000 0.177 22 N C 1.462 177.028 175.510 0.094 0.000 1.062 22 N CA 0.794 53.893 53.050 0.082 0.000 0.890 22 N CB 0.064 38.603 38.487 0.086 0.000 1.070 22 N HN 0.458 nan 8.380 nan 0.000 0.454 23 S N -1.273 114.510 115.700 0.137 0.000 2.406 23 S HA -0.028 4.445 4.470 0.005 0.000 0.228 23 S C 1.259 175.908 174.600 0.082 0.000 1.020 23 S CA 1.484 59.771 58.200 0.144 0.000 0.965 23 S CB -0.132 63.217 63.200 0.248 0.000 0.798 23 S HN 0.456 nan 8.310 nan 0.000 0.488 24 T N 0.466 115.030 114.554 0.016 0.000 3.022 24 T HA 0.168 4.521 4.350 0.005 0.000 0.250 24 T C 0.236 174.960 174.700 0.041 0.000 1.060 24 T CA -0.136 61.938 62.100 -0.042 0.000 1.013 24 T CB 0.147 68.871 68.868 -0.241 0.000 0.982 24 T HN 0.049 nan 8.240 nan 0.000 0.508 25 K N 1.295 121.715 120.400 0.035 0.000 3.020 25 K HA -0.135 4.189 4.320 0.005 0.000 0.266 25 K C 0.058 176.637 176.600 -0.035 0.000 1.067 25 K CA 0.718 57.035 56.287 0.050 0.000 0.780 25 K CB -2.452 30.142 32.500 0.158 0.000 1.220 25 K HN 0.471 nan 8.250 nan 0.000 0.483 26 T N -0.948 113.533 114.554 -0.121 0.000 2.838 26 T HA 0.419 4.772 4.350 0.005 0.000 0.292 26 T C -1.061 173.508 174.700 -0.218 0.000 1.113 26 T CA -0.125 61.858 62.100 -0.195 0.000 1.008 26 T CB 2.035 70.736 68.868 -0.278 0.000 1.259 26 T HN 0.110 nan 8.240 nan 0.000 0.520 27 S N 2.101 117.678 115.700 -0.204 0.000 2.499 27 S HA 0.636 5.109 4.470 0.005 0.000 0.279 27 S C -0.510 173.948 174.600 -0.237 0.000 1.219 27 S CA -0.695 57.377 58.200 -0.214 0.000 1.062 27 S CB -0.021 63.096 63.200 -0.137 0.000 0.978 27 S HN 0.483 nan 8.310 nan 0.000 0.489 28 M N 4.140 123.564 119.600 -0.292 0.000 2.528 28 M HA 0.473 4.957 4.480 0.005 0.000 0.321 28 M C -0.592 175.692 176.300 -0.027 0.000 1.153 28 M CA -0.715 54.462 55.300 -0.205 0.000 0.951 28 M CB 1.764 34.190 32.600 -0.291 0.000 1.705 28 M HN 0.594 nan 8.290 nan 0.000 0.451 29 N N 1.179 119.890 118.700 0.019 0.000 2.399 29 N HA 0.699 5.442 4.740 0.005 0.000 0.295 29 N C -1.306 174.293 175.510 0.148 0.000 1.048 29 N CA -0.255 52.840 53.050 0.076 0.000 0.886 29 N CB 2.239 40.748 38.487 0.037 0.000 1.185 29 N HN 0.334 nan 8.380 nan 0.000 0.487 30 V N 1.917 121.929 119.914 0.163 0.000 2.733 30 V HA 0.371 4.494 4.120 0.005 0.000 0.306 30 V C -0.675 175.523 176.094 0.173 0.000 1.084 30 V CA -0.990 61.425 62.300 0.192 0.000 0.905 30 V CB 2.158 34.099 31.823 0.196 0.000 1.010 30 V HN 0.527 nan 8.190 nan 0.000 0.424 31 N N 3.087 121.926 118.700 0.232 0.000 2.405 31 N HA 0.752 5.495 4.740 0.005 0.000 0.299 31 N C -1.028 174.674 175.510 0.320 0.000 1.075 31 N CA -0.373 52.838 53.050 0.269 0.000 0.884 31 N CB 2.379 41.037 38.487 0.285 0.000 1.194 31 N HN 0.822 nan 8.380 nan 0.000 0.491 32 I N 1.263 121.989 120.570 0.259 0.000 2.656 32 I HA 0.342 4.515 4.170 0.005 0.000 0.292 32 I C -1.736 174.504 176.117 0.206 0.000 1.144 32 I CA -0.984 60.416 61.300 0.167 0.000 1.038 32 I CB 1.621 39.653 38.000 0.054 0.000 1.244 32 I HN 0.472 nan 8.210 nan 0.000 0.420 33 Y N 7.793 128.121 120.300 0.047 0.000 2.334 33 Y HA 0.561 5.115 4.550 0.006 0.000 0.336 33 Y C -1.434 174.437 175.900 -0.048 0.000 0.960 33 Y CA -0.682 57.458 58.100 0.067 0.000 1.164 33 Y CB 1.065 39.618 38.460 0.155 0.000 1.155 33 Y HN 0.388 nan 8.280 nan 0.000 0.478 34 L N 9.712 130.493 121.223 -0.737 0.000 2.264 34 L HA 0.433 4.777 4.340 0.005 0.000 0.289 34 L C -2.036 174.355 176.870 -0.798 0.000 1.044 34 L CA -2.052 52.380 54.840 -0.681 0.000 0.807 34 L CB 1.102 42.781 42.059 -0.633 0.000 1.192 34 L HN 0.522 nan 8.230 nan 0.000 0.425 35 P HA 0.021 nan 4.420 nan 0.000 0.272 35 P C -0.057 177.317 177.300 0.124 0.000 1.240 35 P CA -0.495 62.533 63.100 -0.121 0.000 0.791 35 P CB 0.669 32.391 31.700 0.037 0.000 0.978 36 K N 0.752 121.254 120.400 0.170 0.000 2.281 36 K HA -0.181 4.142 4.320 0.005 0.000 0.203 36 K C 1.631 178.280 176.600 0.081 0.000 1.046 36 K CA 1.376 57.739 56.287 0.126 0.000 0.938 36 K CB -0.809 31.688 32.500 -0.005 0.000 0.737 36 K HN 0.452 nan 8.250 nan 0.000 0.458 37 H N -0.787 118.299 119.070 0.026 0.000 2.457 37 H HA -0.116 4.443 4.556 0.005 0.000 0.297 37 H C 0.461 175.745 175.328 -0.073 0.000 1.092 37 H CA 0.967 56.982 56.048 -0.056 0.000 1.309 37 H CB -0.220 29.469 29.762 -0.121 0.000 1.382 37 H HN 0.227 nan 8.280 nan 0.000 0.535 38 Y N 0.050 120.307 120.300 -0.072 0.000 2.340 38 Y HA 0.072 4.625 4.550 0.005 0.000 0.327 38 Y C 0.369 176.173 175.900 -0.159 0.000 1.321 38 Y CA -0.671 57.249 58.100 -0.299 0.000 1.433 38 Y CB 0.325 38.439 38.460 -0.576 0.000 1.373 38 Y HN 0.107 nan 8.280 nan 0.000 0.538 39 Y N -1.025 119.176 120.300 -0.165 0.000 4.753 39 Y HA -0.378 4.175 4.550 0.005 0.000 0.232 39 Y C 0.757 176.634 175.900 -0.038 0.000 1.029 39 Y CA 0.232 58.297 58.100 -0.058 0.000 1.996 39 Y CB -1.967 36.524 38.460 0.052 0.000 1.602 39 Y HN 0.590 nan 8.280 nan 0.000 0.621 40 A N -0.398 122.457 122.820 0.058 0.000 3.750 40 A HA 0.567 4.890 4.320 0.005 0.000 0.188 40 A C 0.999 178.660 177.584 0.128 0.000 1.870 40 A CA 0.387 52.489 52.037 0.110 0.000 1.748 40 A CB 0.215 19.306 19.000 0.152 0.000 1.266 40 A HN 0.119 nan 8.150 nan 0.000 0.382 41 Q N -0.495 119.471 119.800 0.277 0.000 3.018 41 Q HA 0.311 4.655 4.340 0.005 0.000 0.209 41 Q C 0.337 176.491 176.000 0.258 0.000 1.036 41 Q CA -0.223 55.684 55.803 0.174 0.000 0.886 41 Q CB -0.754 27.986 28.738 0.004 0.000 2.058 41 Q HN 0.614 nan 8.270 nan 0.000 0.452 42 D N 0.012 120.443 120.400 0.051 0.000 2.143 42 D HA -0.042 4.601 4.640 0.005 0.000 0.230 42 D C -0.557 175.906 176.300 0.270 0.000 1.058 42 D CA 1.327 55.362 54.000 0.059 0.000 0.947 42 D CB -0.144 40.611 40.800 -0.075 0.000 1.269 42 D HN 0.286 nan 8.370 nan 0.000 0.498 43 F N -1.842 118.094 119.950 -0.023 0.000 2.144 43 F HA -0.129 4.401 4.527 0.005 0.000 0.487 43 F C -2.073 173.718 175.800 -0.016 0.000 1.250 43 F CA -0.692 57.298 58.000 -0.016 0.000 1.572 43 F CB -1.032 37.959 39.000 -0.014 0.000 2.498 43 F HN 0.060 nan 8.300 nan 0.000 0.729 44 P HA -0.112 nan 4.420 nan 0.000 0.215 44 P C 1.888 179.239 177.300 0.084 0.000 1.157 44 P CA 1.053 64.197 63.100 0.073 0.000 0.859 44 P CB 0.149 31.871 31.700 0.036 0.000 0.786 45 R N -0.542 120.021 120.500 0.105 0.000 2.070 45 R HA -0.145 4.198 4.340 0.005 0.000 0.232 45 R C 1.730 178.069 176.300 0.065 0.000 1.138 45 R CA 1.218 57.364 56.100 0.077 0.000 0.936 45 R CB -1.583 28.768 30.300 0.086 0.000 0.839 45 R HN 0.121 nan 8.270 nan 0.000 0.429 46 N N 0.964 119.722 118.700 0.096 0.000 3.086 46 N HA -0.330 4.413 4.740 0.005 0.000 0.185 46 N C 0.695 176.173 175.510 -0.054 0.000 0.166 46 N CA 3.158 56.209 53.050 0.001 0.000 2.718 46 N CB -1.044 37.473 38.487 0.050 0.000 1.089 46 N HN 0.519 nan 8.380 nan 0.000 0.413 47 K N 0.691 121.079 120.400 -0.020 0.000 2.703 47 K HA -0.064 4.260 4.320 0.005 0.000 0.198 47 K C 0.853 177.424 176.600 -0.047 0.000 1.017 47 K CA 1.064 57.334 56.287 -0.027 0.000 0.961 47 K CB -0.083 32.416 32.500 -0.002 0.000 0.793 47 K HN 0.232 nan 8.250 nan 0.000 0.489 48 R N 0.819 121.282 120.500 -0.061 0.000 2.432 48 R HA 0.255 4.598 4.340 0.005 0.000 0.260 48 R C 0.038 176.278 176.300 -0.100 0.000 0.935 48 R CA -0.203 55.858 56.100 -0.065 0.000 1.080 48 R CB 0.138 30.416 30.300 -0.036 0.000 1.155 48 R HN 0.292 nan 8.270 nan 0.000 0.531 49 I N 4.701 125.188 120.570 -0.139 0.000 2.574 49 I HA 0.007 4.180 4.170 0.005 0.000 0.291 49 I C -1.846 174.154 176.117 -0.196 0.000 1.131 49 I CA -1.386 59.813 61.300 -0.167 0.000 1.352 49 I CB 0.308 38.196 38.000 -0.186 0.000 1.431 49 I HN -0.235 nan 8.210 nan 0.000 0.543 50 P HA 0.170 nan 4.420 nan 0.000 0.273 50 P C -0.492 176.685 177.300 -0.206 0.000 1.250 50 P CA -0.214 62.800 63.100 -0.144 0.000 0.793 50 P CB 0.609 32.264 31.700 -0.075 0.000 1.011 51 T N -0.340 114.071 114.554 -0.238 0.000 2.893 51 T HA 0.444 4.797 4.350 0.005 0.000 0.293 51 T C -0.788 173.723 174.700 -0.315 0.000 1.027 51 T CA -0.431 61.459 62.100 -0.350 0.000 0.988 51 T CB 1.179 69.702 68.868 -0.575 0.000 1.043 51 T HN 0.032 nan 8.240 nan 0.000 0.461 52 V N 3.104 122.752 119.914 -0.443 0.000 2.459 52 V HA 0.559 4.683 4.120 0.005 0.000 0.295 52 V C -1.116 174.643 176.094 -0.557 0.000 1.029 52 V CA -0.791 61.224 62.300 -0.475 0.000 0.874 52 V CB 1.204 32.603 31.823 -0.708 0.000 0.985 52 V HN 0.790 nan 8.190 nan 0.000 0.438 53 F N 4.256 124.036 119.950 -0.284 0.000 2.411 53 F HA 0.445 4.975 4.527 0.005 0.000 0.352 53 F C -0.349 175.297 175.800 -0.256 0.000 1.123 53 F CA -0.544 57.314 58.000 -0.236 0.000 1.044 53 F CB 1.089 40.013 39.000 -0.127 0.000 1.135 53 F HN 0.487 nan 8.300 nan 0.000 0.461 54 Y N 5.243 125.384 120.300 -0.265 0.000 2.369 54 Y HA 0.585 5.138 4.550 0.005 0.000 0.337 54 Y C -0.962 174.952 175.900 0.023 0.000 0.961 54 Y CA -0.879 57.123 58.100 -0.164 0.000 1.186 54 Y CB 0.586 38.875 38.460 -0.285 0.000 1.139 54 Y HN 0.420 nan 8.280 nan 0.000 0.494 55 L N 5.655 126.738 121.223 -0.232 0.000 2.326 55 L HA 0.435 4.778 4.340 0.005 0.000 0.278 55 L C 0.304 177.124 176.870 -0.085 0.000 1.092 55 L CA -0.380 54.357 54.840 -0.171 0.000 0.810 55 L CB 1.185 42.888 42.059 -0.594 0.000 1.153 55 L HN 0.599 nan 8.230 nan 0.000 0.439 56 S N 0.648 116.492 115.700 0.239 0.000 2.730 56 S HA 0.651 5.124 4.470 0.005 0.000 0.284 56 S C 0.359 175.123 174.600 0.274 0.000 1.153 56 S CA -0.445 57.947 58.200 0.321 0.000 0.995 56 S CB 1.765 65.194 63.200 0.382 0.000 1.058 56 S HN 0.764 nan 8.310 nan 0.000 0.552 57 G N -0.304 108.650 108.800 0.258 0.000 2.568 57 G HA2 0.553 4.516 3.960 0.005 0.000 0.293 57 G HA3 0.553 4.516 3.960 0.005 0.000 0.293 57 G C -0.554 174.354 174.900 0.013 0.000 1.347 57 G CA -1.047 44.118 45.100 0.108 0.000 1.039 57 G HN 0.628 nan 8.290 nan 0.000 0.523 58 L N 1.051 122.212 121.223 -0.104 0.000 2.678 58 L HA -0.028 4.316 4.340 0.005 0.000 0.285 58 L C 1.818 178.640 176.870 -0.080 0.000 1.233 58 L CA 1.544 56.301 54.840 -0.138 0.000 0.920 58 L CB 0.009 41.915 42.059 -0.254 0.000 1.176 58 L HN 1.150 nan 8.230 nan 0.000 0.495 59 T N -0.641 113.889 114.554 -0.039 0.000 6.974 59 T HA -0.240 4.113 4.350 0.005 0.000 0.287 59 T C 0.358 175.045 174.700 -0.022 0.000 2.146 59 T CA 0.728 62.811 62.100 -0.028 0.000 3.451 59 T CB -2.194 66.623 68.868 -0.084 0.000 1.630 59 T HN 0.577 nan 8.240 nan 0.000 1.173 60 C N 1.857 121.159 119.300 0.004 0.000 2.595 60 C HA 0.730 5.193 4.460 0.005 0.000 0.384 60 C C 1.248 176.252 174.990 0.024 0.000 1.289 60 C CA 0.006 59.038 59.018 0.024 0.000 2.372 60 C CB 1.105 28.903 27.740 0.096 0.000 2.593 60 C HN 0.737 nan 8.230 nan 0.000 0.639 61 T N 1.831 116.391 114.554 0.009 0.000 2.930 61 T HA 0.329 4.682 4.350 0.005 0.000 0.290 61 T C -1.905 172.808 174.700 0.023 0.000 1.052 61 T CA -0.597 61.510 62.100 0.012 0.000 1.017 61 T CB 1.783 70.640 68.868 -0.018 0.000 1.137 61 T HN 0.356 nan 8.240 nan 0.000 0.511 62 P HA -0.063 nan 4.420 nan 0.000 0.221 62 P C 0.826 178.059 177.300 -0.112 0.000 1.145 62 P CA 0.924 64.062 63.100 0.064 0.000 0.795 62 P CB 0.192 31.973 31.700 0.135 0.000 0.775 63 D N -1.476 118.862 120.400 -0.104 0.000 2.224 63 D HA -0.091 4.553 4.640 0.005 0.000 0.205 63 D C 1.594 177.734 176.300 -0.267 0.000 0.965 63 D CA 0.687 54.586 54.000 -0.167 0.000 0.852 63 D CB -0.501 40.240 40.800 -0.098 0.000 0.947 63 D HN 0.300 nan 8.370 nan 0.000 0.494 64 N N 1.285 119.824 118.700 -0.269 0.000 2.039 64 N HA -0.147 4.596 4.740 0.005 0.000 0.193 64 N C 1.913 177.035 175.510 -0.647 0.000 1.044 64 N CA 1.356 54.155 53.050 -0.418 0.000 0.847 64 N CB -0.083 38.187 38.487 -0.362 0.000 1.030 64 N HN 0.092 nan 8.380 nan 0.000 0.422 65 A N 0.924 123.405 122.820 -0.566 0.000 1.969 65 A HA -0.019 4.304 4.320 0.005 0.000 0.218 65 A C 2.430 179.619 177.584 -0.659 0.000 1.169 65 A CA 1.169 52.881 52.037 -0.541 0.000 0.635 65 A CB -0.364 18.477 19.000 -0.265 0.000 0.810 65 A HN 0.218 nan 8.150 nan 0.000 0.445 66 S N -0.138 115.032 115.700 -0.882 0.000 2.423 66 S HA -0.116 4.357 4.470 0.005 0.000 0.231 66 S C 1.597 175.994 174.600 -0.339 0.000 1.014 66 S CA 1.497 59.240 58.200 -0.761 0.000 0.965 66 S CB -0.142 62.696 63.200 -0.603 0.000 0.785 66 S HN 0.756 nan 8.310 nan 0.000 0.495 67 E N 0.367 120.378 120.200 -0.316 0.000 2.364 67 E HA 0.126 4.479 4.350 0.005 0.000 0.196 67 E C 1.362 177.870 176.600 -0.154 0.000 0.990 67 E CA 0.416 56.681 56.400 -0.225 0.000 0.886 67 E CB 0.234 29.796 29.700 -0.230 0.000 0.866 67 E HN 0.332 nan 8.360 nan 0.000 0.493 68 K N -0.390 119.893 120.400 -0.195 0.000 2.402 68 K HA 0.292 4.615 4.320 0.005 0.000 0.204 68 K C 1.312 177.957 176.600 0.075 0.000 1.056 68 K CA 0.281 56.537 56.287 -0.051 0.000 1.069 68 K CB 1.259 33.574 32.500 -0.308 0.000 0.888 68 K HN -0.055 nan 8.250 nan 0.000 0.546 69 A N 0.774 123.604 122.820 0.016 0.000 2.169 69 A HA 0.121 4.444 4.320 0.005 0.000 0.210 69 A C 0.204 177.606 177.584 -0.303 0.000 1.168 69 A CA 0.174 52.074 52.037 -0.228 0.000 0.813 69 A CB -0.248 18.686 19.000 -0.110 0.000 0.861 69 A HN 0.305 nan 8.150 nan 0.000 0.481 70 F N -4.007 115.855 119.950 -0.147 0.000 3.034 70 F HA -0.274 4.256 4.527 0.005 0.000 0.286 70 F C 0.686 176.469 175.800 -0.029 0.000 0.804 70 F CA 0.232 58.164 58.000 -0.112 0.000 1.161 70 F CB -2.932 35.982 39.000 -0.144 0.000 1.317 70 F HN 0.539 nan 8.300 nan 0.000 0.453 71 W N 0.260 121.630 121.300 0.116 0.000 2.331 71 W HA -0.209 4.455 4.660 0.007 0.000 0.291 71 W C 2.315 178.848 176.519 0.023 0.000 1.214 71 W CA 1.986 59.414 57.345 0.139 0.000 1.228 71 W CB -0.547 29.039 29.460 0.210 0.000 1.135 71 W HN 0.158 nan 8.180 nan 0.000 0.537 72 Q N -0.874 118.948 119.800 0.036 0.000 2.133 72 Q HA -0.255 4.088 4.340 0.005 0.000 0.208 72 Q C 1.943 177.871 176.000 -0.121 0.000 0.991 72 Q CA 2.090 57.596 55.803 -0.495 0.000 0.867 72 Q CB -1.210 27.070 28.738 -0.764 0.000 0.911 72 Q HN 0.354 nan 8.270 nan 0.000 0.417 73 F N 0.899 120.807 119.950 -0.070 0.000 2.134 73 F HA -0.211 4.319 4.527 0.005 0.000 0.299 73 F C 2.055 177.867 175.800 0.020 0.000 1.097 73 F CA 1.373 59.366 58.000 -0.012 0.000 1.264 73 F CB -0.020 38.986 39.000 0.011 0.000 1.001 73 F HN 0.046 nan 8.300 nan 0.000 0.479 74 Q N 0.177 120.084 119.800 0.179 0.000 2.119 74 Q HA -0.095 4.249 4.340 0.005 0.000 0.201 74 Q C 2.507 178.463 176.000 -0.073 0.000 0.972 74 Q CA 1.375 57.304 55.803 0.210 0.000 0.847 74 Q CB -1.229 27.813 28.738 0.507 0.000 0.903 74 Q HN 0.491 nan 8.270 nan 0.000 0.433 75 A N 1.311 123.933 122.820 -0.330 0.000 1.933 75 A HA -0.191 4.132 4.320 0.005 0.000 0.218 75 A C 1.734 179.109 177.584 -0.349 0.000 1.175 75 A CA 1.792 53.320 52.037 -0.849 0.000 0.628 75 A CB -0.381 18.437 19.000 -0.303 0.000 0.814 75 A HN 0.195 nan 8.150 nan 0.000 0.444 76 D N -0.769 119.571 120.400 -0.099 0.000 2.149 76 D HA -0.088 4.555 4.640 0.005 0.000 0.201 76 D C 1.924 178.198 176.300 -0.043 0.000 0.972 76 D CA 1.248 55.255 54.000 0.011 0.000 0.835 76 D CB -0.153 40.616 40.800 -0.052 0.000 0.966 76 D HN 0.563 nan 8.370 nan 0.000 0.476 77 K N -0.495 119.729 120.400 -0.293 0.000 2.026 77 K HA -0.159 4.164 4.320 0.005 0.000 0.208 77 K C 1.492 177.854 176.600 -0.396 0.000 1.048 77 K CA 1.230 57.259 56.287 -0.431 0.000 0.929 77 K CB -0.048 32.059 32.500 -0.655 0.000 0.713 77 K HN 0.233 nan 8.250 nan 0.000 0.439 78 Y N -1.262 119.019 120.300 -0.032 0.000 2.509 78 Y HA 0.239 4.791 4.550 0.005 0.000 0.270 78 Y C 1.081 176.878 175.900 -0.171 0.000 1.103 78 Y CA 0.234 58.347 58.100 0.021 0.000 1.278 78 Y CB 1.146 39.746 38.460 0.232 0.000 1.087 78 Y HN 0.298 nan 8.280 nan 0.000 0.542 79 G N 1.024 109.597 108.800 -0.377 0.000 2.270 79 G HA2 -0.226 3.737 3.960 0.005 0.000 0.224 79 G HA3 -0.226 3.737 3.960 0.005 0.000 0.224 79 G C -0.458 174.215 174.900 -0.378 0.000 1.079 79 G CA -0.082 44.415 45.100 -1.004 0.000 0.807 79 G HN 0.331 nan 8.290 nan 0.000 0.492 80 F N -1.122 118.728 119.950 -0.166 0.000 2.593 80 F HA 0.942 5.472 4.527 0.005 0.000 0.320 80 F C 0.078 175.797 175.800 -0.135 0.000 1.060 80 F CA -1.788 56.122 58.000 -0.149 0.000 0.940 80 F CB 1.235 40.180 39.000 -0.092 0.000 1.268 80 F HN 0.585 nan 8.300 nan 0.000 0.475 81 A N 2.496 125.322 122.820 0.010 0.000 2.303 81 A HA 0.761 5.084 4.320 0.005 0.000 0.317 81 A C -1.089 176.450 177.584 -0.075 0.000 1.149 81 A CA -0.786 51.167 52.037 -0.139 0.000 0.822 81 A CB 0.932 19.694 19.000 -0.397 0.000 1.131 81 A HN 1.014 nan 8.150 nan 0.000 0.493 82 I N 2.173 122.676 120.570 -0.112 0.000 2.498 82 I HA 0.570 4.743 4.170 0.005 0.000 0.290 82 I C -1.411 174.366 176.117 -0.568 0.000 1.032 82 I CA -0.756 60.325 61.300 -0.366 0.000 1.073 82 I CB 1.858 39.651 38.000 -0.346 0.000 1.251 82 I HN 0.360 nan 8.210 nan 0.000 0.426 83 V N 7.788 127.268 119.914 -0.723 0.000 2.435 83 V HA 0.397 4.520 4.120 0.005 0.000 0.290 83 V C -0.732 175.053 176.094 -0.515 0.000 1.030 83 V CA -0.280 61.706 62.300 -0.524 0.000 0.881 83 V CB 1.454 32.999 31.823 -0.463 0.000 0.983 83 V HN 0.501 nan 8.190 nan 0.000 0.445 84 F N 6.599 126.576 119.950 0.045 0.000 2.310 84 F HA 0.418 4.948 4.527 0.005 0.000 0.365 84 F C -1.899 173.998 175.800 0.163 0.000 1.080 84 F CA -2.309 55.762 58.000 0.119 0.000 1.187 84 F CB 0.935 39.988 39.000 0.088 0.000 1.465 84 F HN 0.334 nan 8.300 nan 0.000 0.496 85 P HA 0.031 nan 4.420 nan 0.000 0.274 85 P C -0.339 177.149 177.300 0.312 0.000 1.256 85 P CA -0.235 63.062 63.100 0.328 0.000 0.795 85 P CB 1.241 33.137 31.700 0.328 0.000 1.038 86 D N -0.829 119.731 120.400 0.267 0.000 2.411 86 D HA 0.110 4.753 4.640 0.005 0.000 0.251 86 D C 0.998 177.383 176.300 0.142 0.000 1.201 86 D CA 0.065 54.158 54.000 0.156 0.000 0.996 86 D CB 0.713 41.545 40.800 0.053 0.000 1.101 86 D HN 0.307 nan 8.370 nan 0.000 0.504 87 T N -2.561 112.018 114.554 0.043 0.000 3.069 87 T HA 0.266 4.619 4.350 0.005 0.000 0.252 87 T C 0.513 175.093 174.700 -0.200 0.000 1.053 87 T CA 0.191 62.255 62.100 -0.060 0.000 0.964 87 T CB -0.234 68.607 68.868 -0.046 0.000 1.005 87 T HN 0.357 nan 8.240 nan 0.000 0.532 88 S N -0.648 114.934 115.700 -0.197 0.000 2.643 88 S HA 0.470 4.943 4.470 0.005 0.000 0.266 88 S C -2.857 171.511 174.600 -0.388 0.000 1.130 88 S CA -1.022 56.993 58.200 -0.308 0.000 0.817 88 S CB 1.084 64.157 63.200 -0.211 0.000 1.107 88 S HN -0.141 nan 8.310 nan 0.000 0.471 89 P HA 0.044 nan 4.420 nan 0.000 0.215 89 P C -0.101 176.991 177.300 -0.347 0.000 1.153 89 P CA 1.197 63.986 63.100 -0.519 0.000 0.853 89 P CB -0.211 31.064 31.700 -0.708 0.000 0.788 90 R N -1.928 118.415 120.500 -0.261 0.000 1.324 90 R HA 0.082 4.425 4.340 0.005 0.000 0.410 90 R C -0.038 176.163 176.300 -0.166 0.000 1.331 90 R CA 1.210 57.210 56.100 -0.166 0.000 1.209 90 R CB -1.552 28.656 30.300 -0.153 0.000 3.484 90 R HN 0.544 nan 8.270 nan 0.000 0.489 91 G N 2.029 110.763 108.800 -0.110 0.000 2.321 91 G HA2 0.039 4.003 3.960 0.005 0.000 0.339 91 G HA3 0.039 4.003 3.960 0.005 0.000 0.339 91 G C -0.458 174.401 174.900 -0.068 0.000 1.518 91 G CA -0.265 44.769 45.100 -0.110 0.000 0.994 91 G HN 0.415 nan 8.290 nan 0.000 0.668 92 D N -0.017 120.351 120.400 -0.053 0.000 2.277 92 D HA -0.041 4.602 4.640 0.005 0.000 0.208 92 D C 2.035 178.326 176.300 -0.014 0.000 0.962 92 D CA 1.280 55.267 54.000 -0.021 0.000 0.865 92 D CB 0.349 41.140 40.800 -0.015 0.000 0.939 92 D HN 0.646 nan 8.370 nan 0.000 0.510 93 E N 0.843 121.014 120.200 -0.048 0.000 2.437 93 E HA 0.023 4.376 4.350 0.005 0.000 0.189 93 E C -0.066 176.530 176.600 -0.008 0.000 1.054 93 E CA -0.011 56.378 56.400 -0.019 0.000 0.874 93 E CB 0.181 29.858 29.700 -0.038 0.000 1.011 93 E HN -0.078 nan 8.360 nan 0.000 0.474 94 V N 1.546 121.438 119.914 -0.035 0.000 2.495 94 V HA 0.541 4.665 4.120 0.005 0.000 0.298 94 V C 0.460 176.680 176.094 0.208 0.000 1.031 94 V CA -0.803 61.538 62.300 0.069 0.000 0.871 94 V CB 1.391 33.132 31.823 -0.136 0.000 0.988 94 V HN 0.368 nan 8.190 nan 0.000 0.432 95 A N 4.223 127.242 122.820 0.331 0.000 2.507 95 A HA 0.412 4.735 4.320 0.005 0.000 0.235 95 A C 0.173 177.976 177.584 0.366 0.000 1.070 95 A CA 0.435 52.622 52.037 0.250 0.000 0.768 95 A CB 0.019 19.040 19.000 0.035 0.000 1.011 95 A HN 0.820 nan 8.150 nan 0.000 0.502 96 N N -0.440 118.438 118.700 0.298 0.000 2.697 96 N HA 0.185 4.928 4.740 0.005 0.000 0.272 96 N C -1.518 174.185 175.510 0.321 0.000 1.381 96 N CA -0.657 52.562 53.050 0.282 0.000 0.797 96 N CB 1.675 40.269 38.487 0.179 0.000 1.523 96 N HN 0.757 nan 8.380 nan 0.000 0.518 97 D N 1.008 121.573 120.400 0.274 0.000 2.434 97 D HA 0.062 4.705 4.640 0.005 0.000 0.252 97 D C -1.530 174.872 176.300 0.170 0.000 1.185 97 D CA -0.863 53.319 54.000 0.304 0.000 0.886 97 D CB 1.107 42.054 40.800 0.245 0.000 1.148 97 D HN 0.267 nan 8.370 nan 0.000 0.483 98 P HA -0.109 nan 4.420 nan 0.000 0.220 98 P C 0.231 177.551 177.300 0.034 0.000 1.144 98 P CA 1.111 64.254 63.100 0.073 0.000 0.800 98 P CB 0.257 31.986 31.700 0.049 0.000 0.772 99 E N -2.156 118.052 120.200 0.014 0.000 2.501 99 E HA 0.272 4.625 4.350 0.005 0.000 0.201 99 E C 1.000 177.604 176.600 0.007 0.000 1.016 99 E CA 0.251 56.649 56.400 -0.004 0.000 0.920 99 E CB -0.071 29.606 29.700 -0.039 0.000 1.023 99 E HN 0.085 nan 8.360 nan 0.000 0.474 100 G N 1.806 110.625 108.800 0.033 0.000 2.160 100 G HA2 -0.301 3.662 3.960 0.005 0.000 0.251 100 G HA3 -0.301 3.662 3.960 0.005 0.000 0.251 100 G C 0.283 175.200 174.900 0.028 0.000 1.008 100 G CA 0.431 45.559 45.100 0.047 0.000 0.724 100 G HN 0.261 nan 8.290 nan 0.000 0.514 101 S N -0.225 115.456 115.700 -0.031 0.000 2.593 101 S HA 0.401 4.874 4.470 0.005 0.000 0.269 101 S C 1.297 175.845 174.600 -0.087 0.000 1.334 101 S CA 0.277 58.375 58.200 -0.170 0.000 1.015 101 S CB 0.404 63.440 63.200 -0.274 0.000 0.912 101 S HN 0.696 nan 8.310 nan 0.000 0.541 102 W N 1.084 122.373 121.300 -0.019 0.000 3.278 102 W HA 0.182 4.845 4.660 0.005 0.000 0.308 102 W C -0.210 176.229 176.519 -0.133 0.000 1.253 102 W CA 0.200 57.509 57.345 -0.059 0.000 1.759 102 W CB -0.431 28.987 29.460 -0.071 0.000 1.093 102 W HN 0.698 nan 8.180 nan 0.000 0.648 103 D N -0.078 120.081 120.400 -0.401 0.000 2.358 103 D HA 0.117 4.760 4.640 0.005 0.000 0.224 103 D C -0.667 175.612 176.300 -0.035 0.000 1.123 103 D CA -0.259 53.505 54.000 -0.392 0.000 0.833 103 D CB -0.773 39.428 40.800 -0.999 0.000 0.946 103 D HN 0.046 nan 8.370 nan 0.000 0.505 104 F N 0.228 120.091 119.950 -0.145 0.000 2.654 104 F HA 0.455 4.985 4.527 0.005 0.000 0.314 104 F C -0.278 175.504 175.800 -0.031 0.000 1.116 104 F CA 0.174 58.102 58.000 -0.120 0.000 1.017 104 F CB 1.507 40.334 39.000 -0.288 0.000 1.285 104 F HN 0.174 nan 8.300 nan 0.000 0.448 105 G N 5.609 113.993 108.800 -0.694 0.000 3.284 105 G HA2 -0.016 3.947 3.960 0.005 0.000 0.665 105 G HA3 -0.016 3.947 3.960 0.005 0.000 0.665 105 G C -0.656 174.302 174.900 0.096 0.000 0.894 105 G CA 0.288 45.237 45.100 -0.252 0.000 0.838 105 G HN 1.221 nan 8.290 nan 0.000 0.501 106 Q N -0.535 119.407 119.800 0.235 0.000 2.779 106 Q HA -0.003 4.341 4.340 0.005 0.000 0.160 106 Q C 1.412 177.436 176.000 0.040 0.000 1.477 106 Q CA 2.031 57.889 55.803 0.091 0.000 0.547 106 Q CB -1.098 27.696 28.738 0.093 0.000 0.695 106 Q HN 2.858 nan 8.270 nan 0.000 0.316 107 G N 0.465 109.258 108.800 -0.012 0.000 2.199 107 G HA2 -0.195 3.768 3.960 0.005 0.000 0.254 107 G HA3 -0.195 3.768 3.960 0.005 0.000 0.254 107 G C 0.238 175.112 174.900 -0.043 0.000 0.982 107 G CA 0.104 45.192 45.100 -0.020 0.000 0.632 107 G HN 1.566 nan 8.290 nan 0.000 0.529 108 A N -0.003 122.801 122.820 -0.026 0.000 3.234 108 A HA 0.738 5.061 4.320 0.005 0.000 0.247 108 A C 1.456 179.065 177.584 0.042 0.000 0.938 108 A CA 1.039 53.061 52.037 -0.026 0.000 1.039 108 A CB 0.001 19.034 19.000 0.054 0.000 1.197 108 A HN 1.476 nan 8.150 nan 0.000 0.498 109 G N -1.066 107.666 108.800 -0.113 0.000 2.534 109 G HA2 0.126 4.090 3.960 0.005 0.000 0.217 109 G HA3 0.126 4.090 3.960 0.005 0.000 0.217 109 G C 0.671 175.468 174.900 -0.171 0.000 1.128 109 G CA 0.738 45.749 45.100 -0.147 0.000 0.784 109 G HN 0.773 nan 8.290 nan 0.000 0.542 110 F N -1.967 117.784 119.950 -0.331 0.000 3.048 110 F HA -0.285 4.245 4.527 0.005 0.000 0.287 110 F C 0.422 176.252 175.800 0.049 0.000 0.796 110 F CA 0.642 58.576 58.000 -0.109 0.000 1.111 110 F CB -2.334 36.667 39.000 0.002 0.000 1.320 110 F HN 0.341 nan 8.300 nan 0.000 0.430 111 Y N -2.001 118.409 120.300 0.182 0.000 3.037 111 Y HA -0.197 4.356 4.550 0.005 0.000 0.204 111 Y C 0.425 176.521 175.900 0.327 0.000 1.275 111 Y CA 0.509 58.735 58.100 0.210 0.000 1.066 111 Y CB -1.693 36.871 38.460 0.174 0.000 1.305 111 Y HN 0.210 nan 8.280 nan 0.000 0.499 112 L N 0.069 121.410 121.223 0.197 0.000 2.333 112 L HA 0.559 4.902 4.340 0.005 0.000 0.263 112 L C 0.066 176.978 176.870 0.070 0.000 1.014 112 L CA -1.243 53.605 54.840 0.013 0.000 0.820 112 L CB 1.557 43.509 42.059 -0.179 0.000 1.352 112 L HN 0.039 nan 8.230 nan 0.000 0.421 113 N N 1.866 120.626 118.700 0.101 0.000 2.500 113 N HA 0.372 5.115 4.740 0.005 0.000 0.236 113 N C -0.331 175.245 175.510 0.109 0.000 1.022 113 N CA -0.216 52.938 53.050 0.173 0.000 0.935 113 N CB 1.704 40.348 38.487 0.262 0.000 1.147 113 N HN 0.675 nan 8.380 nan 0.000 0.512 114 A N 1.411 124.286 122.820 0.090 0.000 2.477 114 A HA 0.223 4.546 4.320 0.005 0.000 0.246 114 A C 1.316 179.009 177.584 0.182 0.000 1.078 114 A CA 0.086 52.215 52.037 0.154 0.000 0.770 114 A CB 0.122 19.237 19.000 0.192 0.000 1.011 114 A HN 0.664 nan 8.150 nan 0.000 0.494 115 T N -0.604 114.066 114.554 0.193 0.000 3.000 115 T HA 0.095 4.448 4.350 0.005 0.000 0.248 115 T C 0.459 175.251 174.700 0.154 0.000 1.034 115 T CA -0.117 62.076 62.100 0.156 0.000 1.060 115 T CB 0.010 68.961 68.868 0.139 0.000 0.983 115 T HN 0.588 nan 8.240 nan 0.000 0.482 116 Q N 2.307 122.228 119.800 0.200 0.000 2.271 116 Q HA 0.191 4.534 4.340 0.005 0.000 0.273 116 Q C 1.039 177.132 176.000 0.155 0.000 1.051 116 Q CA -0.053 55.862 55.803 0.188 0.000 0.901 116 Q CB 0.906 29.796 28.738 0.253 0.000 1.174 116 Q HN 0.331 nan 8.270 nan 0.000 0.385 117 E N 3.467 123.710 120.200 0.071 0.000 2.136 117 E HA -0.222 4.131 4.350 0.005 0.000 0.208 117 E C -0.747 175.810 176.600 -0.071 0.000 1.035 117 E CA 1.965 58.369 56.400 0.007 0.000 0.838 117 E CB -1.074 28.622 29.700 -0.007 0.000 0.748 117 E HN 0.552 nan 8.360 nan 0.000 0.459 118 P HA -0.148 nan 4.420 nan 0.000 0.213 118 P C 1.340 178.414 177.300 -0.376 0.000 1.170 118 P CA 1.441 64.305 63.100 -0.393 0.000 0.898 118 P CB -0.335 30.917 31.700 -0.747 0.000 0.787 119 Y N -0.395 119.944 120.300 0.065 0.000 2.337 119 Y HA 0.080 4.633 4.550 0.006 0.000 0.293 119 Y C 2.580 178.579 175.900 0.165 0.000 1.123 119 Y CA 0.584 58.736 58.100 0.086 0.000 1.201 119 Y CB -1.497 36.932 38.460 -0.052 0.000 1.011 119 Y HN -0.134 nan 8.280 nan 0.000 0.545 120 A N 0.422 123.372 122.820 0.217 0.000 2.093 120 A HA -0.347 3.976 4.320 0.005 0.000 0.222 120 A C 2.186 179.802 177.584 0.053 0.000 1.162 120 A CA 2.110 54.235 52.037 0.147 0.000 0.655 120 A CB -0.781 18.282 19.000 0.107 0.000 0.805 120 A HN 0.618 nan 8.150 nan 0.000 0.461 121 Q N -1.835 117.917 119.800 -0.080 0.000 2.230 121 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 121 Q C 1.144 176.910 176.000 -0.389 0.000 0.963 121 Q CA 1.432 57.053 55.803 -0.303 0.000 0.866 121 Q CB 0.013 28.430 28.738 -0.535 0.000 0.931 121 Q HN 0.864 nan 8.270 nan 0.000 0.452 122 H N -2.379 116.777 119.070 0.143 0.000 3.440 122 H HA 0.085 4.644 4.556 0.005 0.000 0.259 122 H C -0.310 174.967 175.328 -0.085 0.000 1.120 122 H CA -0.088 55.965 56.048 0.008 0.000 1.191 122 H CB 0.303 30.023 29.762 -0.069 0.000 1.537 122 H HN 0.136 nan 8.280 nan 0.000 0.547 123 Y N 2.766 123.103 120.300 0.062 0.000 2.767 123 Y HA 0.198 4.751 4.550 0.005 0.000 0.354 123 Y C 0.602 176.477 175.900 -0.042 0.000 1.292 123 Y CA -0.234 57.835 58.100 -0.052 0.000 1.749 123 Y CB 0.343 38.706 38.460 -0.162 0.000 1.841 123 Y HN -0.043 nan 8.280 nan 0.000 0.454 124 Q N 1.299 121.153 119.800 0.090 0.000 2.553 124 Q HA 0.203 4.546 4.340 0.005 0.000 0.395 124 Q C 1.167 177.272 176.000 0.175 0.000 0.971 124 Q CA -0.062 55.829 55.803 0.146 0.000 1.090 124 Q CB 0.478 29.305 28.738 0.149 0.000 1.328 124 Q HN 0.666 nan 8.270 nan 0.000 0.413 125 M N -0.964 118.711 119.600 0.126 0.000 2.213 125 M HA -0.145 4.338 4.480 0.005 0.000 0.263 125 M C 1.656 178.126 176.300 0.282 0.000 1.062 125 M CA 1.189 56.591 55.300 0.170 0.000 1.105 125 M CB -0.762 31.846 32.600 0.014 0.000 1.385 125 M HN 0.367 nan 8.290 nan 0.000 0.417 126 Y N 1.573 122.015 120.300 0.237 0.000 2.097 126 Y HA -0.275 4.278 4.550 0.005 0.000 0.282 126 Y C 1.891 177.963 175.900 0.287 0.000 1.152 126 Y CA 2.177 60.481 58.100 0.339 0.000 1.136 126 Y CB -0.340 38.382 38.460 0.437 0.000 0.975 126 Y HN 0.239 nan 8.280 nan 0.000 0.498 127 D N -1.300 119.323 120.400 0.371 0.000 2.144 127 D HA -0.208 4.435 4.640 0.005 0.000 0.199 127 D C 1.837 178.202 176.300 0.109 0.000 0.984 127 D CA 1.413 55.556 54.000 0.239 0.000 0.834 127 D CB -0.534 40.419 40.800 0.256 0.000 0.955 127 D HN 0.456 nan 8.370 nan 0.000 0.465 128 Y N 0.715 121.041 120.300 0.044 0.000 2.081 128 Y HA -0.223 4.330 4.550 0.005 0.000 0.280 128 Y C 1.987 177.853 175.900 -0.056 0.000 1.163 128 Y CA 1.396 59.505 58.100 0.016 0.000 1.135 128 Y CB -0.469 38.006 38.460 0.025 0.000 0.970 128 Y HN -0.056 nan 8.280 nan 0.000 0.498 129 I N -0.636 119.768 120.570 -0.277 0.000 2.333 129 I HA -0.262 3.911 4.170 0.005 0.000 0.246 129 I C 2.176 177.946 176.117 -0.578 0.000 1.106 129 I CA 1.333 62.332 61.300 -0.502 0.000 1.411 129 I CB -0.464 37.255 38.000 -0.468 0.000 1.082 129 I HN 0.281 nan 8.210 nan 0.000 0.420 130 H N -0.106 118.769 119.070 -0.325 0.000 2.548 130 H HA 0.134 4.693 4.556 0.005 0.000 0.268 130 H C 1.645 176.832 175.328 -0.236 0.000 0.975 130 H CA 0.756 56.617 56.048 -0.311 0.000 1.195 130 H CB 0.364 29.875 29.762 -0.418 0.000 1.397 130 H HN 0.369 nan 8.280 nan 0.000 0.572 131 K N -0.404 119.934 120.400 -0.103 0.000 2.703 131 K HA 0.023 4.347 4.320 0.005 0.000 0.196 131 K C 1.750 178.295 176.600 -0.092 0.000 1.457 131 K CA -0.009 56.237 56.287 -0.068 0.000 1.115 131 K CB 1.115 33.623 32.500 0.012 0.000 1.661 131 K HN 0.005 nan 8.250 nan 0.000 0.552 132 E N 1.430 121.572 120.200 -0.097 0.000 2.006 132 E HA -0.181 4.172 4.350 0.005 0.000 0.192 132 E C 1.998 178.478 176.600 -0.199 0.000 0.993 132 E CA 1.010 57.360 56.400 -0.084 0.000 0.808 132 E CB 0.064 29.785 29.700 0.035 0.000 0.764 132 E HN 0.025 nan 8.360 nan 0.000 0.449 133 L N 1.299 122.268 121.223 -0.423 0.000 2.021 133 L HA -0.152 4.191 4.340 0.005 0.000 0.215 133 L C -1.100 175.611 176.870 -0.266 0.000 1.074 133 L CA 2.170 56.742 54.840 -0.447 0.000 0.760 133 L CB -1.223 40.454 42.059 -0.637 0.000 0.889 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 P HA -0.158 nan 4.420 nan 0.000 0.216 134 P C 1.573 178.806 177.300 -0.112 0.000 1.153 134 P CA 1.375 64.433 63.100 -0.070 0.000 0.844 134 P CB -0.081 31.586 31.700 -0.055 0.000 0.787 135 Q N -0.959 118.782 119.800 -0.098 0.000 2.084 135 Q HA -0.105 4.238 4.340 0.005 0.000 0.202 135 Q C 1.985 177.928 176.000 -0.096 0.000 0.978 135 Q CA 1.882 57.646 55.803 -0.065 0.000 0.844 135 Q CB -0.807 27.906 28.738 -0.041 0.000 0.898 135 Q HN 0.267 nan 8.270 nan 0.000 0.426 136 T N 1.394 115.859 114.554 -0.147 0.000 2.777 136 T HA -0.088 4.265 4.350 0.005 0.000 0.266 136 T C 1.912 176.482 174.700 -0.217 0.000 1.040 136 T CA 0.786 62.782 62.100 -0.174 0.000 1.141 136 T CB -0.146 68.562 68.868 -0.266 0.000 0.868 136 T HN 0.160 nan 8.240 nan 0.000 0.444 137 L N 0.890 121.909 121.223 -0.340 0.000 2.027 137 L HA -0.093 4.250 4.340 0.005 0.000 0.206 137 L C 2.573 179.178 176.870 -0.442 0.000 1.074 137 L CA 1.647 56.187 54.840 -0.501 0.000 0.745 137 L CB -0.546 40.894 42.059 -1.032 0.000 0.898 137 L HN 0.294 nan 8.230 nan 0.000 0.433 138 D N -0.828 119.352 120.400 -0.367 0.000 2.149 138 D HA -0.242 4.401 4.640 0.005 0.000 0.198 138 D C 2.294 178.643 176.300 0.083 0.000 0.990 138 D CA 1.422 55.441 54.000 0.031 0.000 0.839 138 D CB 0.098 40.977 40.800 0.132 0.000 0.948 138 D HN 0.132 nan 8.370 nan 0.000 0.460 139 S N -1.655 114.051 115.700 0.010 0.000 2.402 139 S HA -0.223 4.250 4.470 0.005 0.000 0.229 139 S C 1.949 176.556 174.600 0.011 0.000 1.021 139 S CA 1.369 59.579 58.200 0.017 0.000 0.974 139 S CB -0.531 62.667 63.200 -0.004 0.000 0.800 139 S HN 0.547 nan 8.310 nan 0.000 0.484 140 H N -0.664 118.336 119.070 -0.118 0.000 2.403 140 H HA 0.161 4.720 4.556 0.005 0.000 0.298 140 H C 1.331 176.483 175.328 -0.293 0.000 1.059 140 H CA 1.963 57.864 56.048 -0.245 0.000 1.363 140 H CB -0.217 29.306 29.762 -0.399 0.000 1.410 140 H HN 0.520 nan 8.280 nan 0.000 0.528 141 F N -0.352 119.606 119.950 0.012 0.000 2.446 141 F HA 0.133 4.664 4.527 0.006 0.000 0.292 141 F C 1.003 176.842 175.800 0.065 0.000 1.096 141 F CA -0.167 57.863 58.000 0.050 0.000 1.438 141 F CB 0.130 39.256 39.000 0.210 0.000 1.107 141 F HN 0.067 nan 8.300 nan 0.000 0.546 149 L N 2.266 123.465 121.223 -0.040 0.000 2.329 149 L HA 0.417 4.760 4.340 0.005 0.000 0.279 149 L C -1.027 175.701 176.870 -0.238 0.000 1.014 149 L CA -0.756 53.937 54.840 -0.245 0.000 0.814 149 L CB 1.527 43.353 42.059 -0.389 0.000 1.257 149 L HN -0.010 nan 8.230 nan 0.000 0.424 150 D N 1.897 122.071 120.400 -0.376 0.000 2.453 150 D HA 0.297 4.940 4.640 0.005 0.000 0.238 150 D C -0.272 175.869 176.300 -0.265 0.000 1.088 150 D CA -0.270 53.614 54.000 -0.194 0.000 0.854 150 D CB 0.962 41.698 40.800 -0.105 0.000 1.076 150 D HN 0.235 nan 8.370 nan 0.000 0.533 151 F N 2.366 122.343 119.950 0.044 0.000 2.678 151 F HA 0.284 4.814 4.527 0.005 0.000 0.305 151 F C 1.533 177.432 175.800 0.164 0.000 1.090 151 F CA -0.118 57.976 58.000 0.156 0.000 1.272 151 F CB 0.457 39.569 39.000 0.186 0.000 1.060 151 F HN 0.255 nan 8.300 nan 0.000 0.576 152 L N -1.438 119.914 121.223 0.216 0.000 2.766 152 L HA 0.213 4.556 4.340 0.005 0.000 0.241 152 L C 1.341 178.205 176.870 -0.010 0.000 1.080 152 L CA 0.370 55.254 54.840 0.073 0.000 0.909 152 L CB 0.207 42.301 42.059 0.058 0.000 1.277 152 L HN -0.037 nan 8.230 nan 0.000 0.510 153 D N 0.126 120.531 120.400 0.008 0.000 2.844 153 D HA -0.072 4.572 4.640 0.005 0.000 0.271 153 D C 0.919 177.212 176.300 -0.012 0.000 1.386 153 D CA 0.178 54.166 54.000 -0.021 0.000 1.053 153 D CB 0.305 41.097 40.800 -0.013 0.000 1.107 153 D HN 0.012 nan 8.370 nan 0.000 0.395 154 N N 0.486 119.183 118.700 -0.004 0.000 2.895 154 N HA 0.202 4.946 4.740 0.005 0.000 0.277 154 N C -0.889 174.634 175.510 0.022 0.000 1.185 154 N CA -0.384 52.667 53.050 0.001 0.000 1.106 154 N CB 0.161 38.636 38.487 -0.020 0.000 1.422 154 N HN 0.078 nan 8.380 nan 0.000 0.521 155 V N -0.394 119.570 119.914 0.084 0.000 2.914 155 V HA 0.948 5.071 4.120 0.005 0.000 0.314 155 V C -0.324 175.927 176.094 0.262 0.000 1.084 155 V CA -1.135 61.276 62.300 0.185 0.000 0.963 155 V CB 1.469 33.497 31.823 0.342 0.000 1.025 155 V HN 0.312 nan 8.190 nan 0.000 0.432 156 A N 3.312 126.250 122.820 0.196 0.000 2.401 156 A HA 0.926 5.249 4.320 0.005 0.000 0.310 156 A C -0.954 176.637 177.584 0.011 0.000 1.075 156 A CA -0.728 51.368 52.037 0.100 0.000 0.746 156 A CB 1.603 20.523 19.000 -0.133 0.000 1.277 156 A HN 1.262 nan 8.150 nan 0.000 0.425 157 I N 1.175 121.671 120.570 -0.124 0.000 2.569 157 I HA 0.740 4.913 4.170 0.005 0.000 0.296 157 I C -0.691 175.305 176.117 -0.201 0.000 1.028 157 I CA 0.034 61.167 61.300 -0.277 0.000 1.082 157 I CB 2.296 39.828 38.000 -0.779 0.000 1.264 157 I HN 0.739 nan 8.210 nan 0.000 0.429 158 T N 3.822 118.275 114.554 -0.169 0.000 2.792 158 T HA 0.825 5.178 4.350 0.005 0.000 0.303 158 T C -0.596 174.008 174.700 -0.161 0.000 1.310 158 T CA -0.682 61.406 62.100 -0.020 0.000 1.007 158 T CB 1.866 70.876 68.868 0.236 0.000 1.335 158 T HN 0.924 nan 8.240 nan 0.000 0.504 159 G N -0.278 108.455 108.800 -0.111 0.000 2.548 159 G HA2 0.552 4.516 3.960 0.005 0.000 0.301 159 G HA3 0.552 4.516 3.960 0.005 0.000 0.301 159 G C -2.286 172.598 174.900 -0.026 0.000 1.349 159 G CA -0.640 44.249 45.100 -0.351 0.000 0.792 159 G HN 0.944 nan 8.290 nan 0.000 0.481 160 H N -0.556 118.430 119.070 -0.141 0.000 2.689 160 H HA 0.668 5.227 4.556 0.005 0.000 0.346 160 H C 0.742 176.145 175.328 0.125 0.000 1.037 160 H CA 1.005 57.093 56.048 0.068 0.000 1.234 160 H CB 1.694 31.465 29.762 0.016 0.000 1.572 160 H HN 1.195 nan 8.280 nan 0.000 0.524 161 S N 3.172 118.754 115.700 -0.196 0.000 4.157 161 S HA -0.405 4.068 4.470 0.005 0.000 0.552 161 S C 1.734 176.390 174.600 0.094 0.000 1.867 161 S CA 2.115 60.287 58.200 -0.047 0.000 4.248 161 S CB -1.458 61.653 63.200 -0.148 0.000 0.222 161 S HN 0.877 nan 8.310 nan 0.000 0.457 162 M N 1.353 120.979 119.600 0.042 0.000 2.296 162 M HA 0.080 4.563 4.480 0.005 0.000 0.265 162 M C 1.872 178.302 176.300 0.217 0.000 1.064 162 M CA 2.229 57.529 55.300 0.001 0.000 1.109 162 M CB -0.754 31.617 32.600 -0.380 0.000 1.396 162 M HN 0.603 nan 8.290 nan 0.000 0.430 163 G N -0.663 108.228 108.800 0.151 0.000 2.403 163 G HA2 -0.082 3.881 3.960 0.005 0.000 0.216 163 G HA3 -0.082 3.881 3.960 0.005 0.000 0.216 163 G C 1.385 176.250 174.900 -0.058 0.000 1.154 163 G CA 0.662 45.784 45.100 0.036 0.000 0.784 163 G HN 0.590 nan 8.290 nan 0.000 0.538 164 G N 0.170 108.999 108.800 0.047 0.000 2.418 164 G HA2 -0.267 3.696 3.960 0.005 0.000 0.217 164 G HA3 -0.267 3.696 3.960 0.005 0.000 0.217 164 G C 1.639 176.578 174.900 0.064 0.000 1.158 164 G CA 1.191 46.330 45.100 0.065 0.000 0.771 164 G HN 0.463 nan 8.290 nan 0.000 0.545 165 Y N 2.049 122.390 120.300 0.070 0.000 2.165 165 Y HA -0.041 4.512 4.550 0.005 0.000 0.286 165 Y C 2.610 178.589 175.900 0.131 0.000 1.155 165 Y CA 1.541 59.714 58.100 0.121 0.000 1.164 165 Y CB -0.673 37.898 38.460 0.184 0.000 0.978 165 Y HN 0.082 nan 8.280 nan 0.000 0.513 166 G N 0.171 108.730 108.800 -0.402 0.000 2.418 166 G HA2 -0.225 3.738 3.960 0.005 0.000 0.217 166 G HA3 -0.225 3.738 3.960 0.005 0.000 0.217 166 G C 1.852 176.543 174.900 -0.348 0.000 1.158 166 G CA 1.178 45.977 45.100 -0.502 0.000 0.771 166 G HN 0.674 nan 8.290 nan 0.000 0.545 167 A N 1.003 123.644 122.820 -0.298 0.000 1.851 167 A HA -0.044 4.279 4.320 0.005 0.000 0.216 167 A C 2.421 179.918 177.584 -0.146 0.000 1.195 167 A CA 1.561 53.458 52.037 -0.234 0.000 0.622 167 A CB -0.487 18.405 19.000 -0.180 0.000 0.831 167 A HN 0.370 nan 8.150 nan 0.000 0.444 168 I N -0.868 119.640 120.570 -0.104 0.000 2.179 168 I HA -0.310 3.863 4.170 0.005 0.000 0.242 168 I C 2.766 178.882 176.117 -0.002 0.000 1.088 168 I CA 1.390 62.672 61.300 -0.030 0.000 1.357 168 I CB -0.521 37.476 38.000 -0.006 0.000 1.051 168 I HN 0.612 nan 8.210 nan 0.000 0.409 169 C N 1.350 120.596 119.300 -0.090 0.000 2.436 169 C HA -0.110 4.353 4.460 0.005 0.000 0.277 169 C C 3.042 178.056 174.990 0.041 0.000 1.241 169 C CA 1.338 60.343 59.018 -0.021 0.000 1.721 169 C CB -1.575 26.097 27.740 -0.113 0.000 2.043 169 C HN 0.631 nan 8.230 nan 0.000 0.472 170 G N -1.608 107.209 108.800 0.029 0.000 2.442 170 G HA2 -0.265 3.698 3.960 0.005 0.000 0.219 170 G HA3 -0.265 3.698 3.960 0.005 0.000 0.219 170 G C 1.439 176.370 174.900 0.050 0.000 1.141 170 G CA 1.176 46.239 45.100 -0.061 0.000 0.763 170 G HN 0.721 nan 8.290 nan 0.000 0.554 171 Y N 1.300 121.563 120.300 -0.062 0.000 2.114 171 Y HA -0.075 4.478 4.550 0.006 0.000 0.284 171 Y C 2.576 178.553 175.900 0.128 0.000 1.143 171 Y CA 1.484 59.624 58.100 0.067 0.000 1.135 171 Y CB -0.408 38.051 38.460 -0.002 0.000 0.980 171 Y HN 0.125 nan 8.280 nan 0.000 0.499 172 L N 0.191 121.362 121.223 -0.087 0.000 2.017 172 L HA -0.241 4.102 4.340 0.005 0.000 0.208 172 L C 2.402 179.234 176.870 -0.062 0.000 1.073 172 L CA 1.829 56.539 54.840 -0.216 0.000 0.745 172 L CB -0.674 41.255 42.059 -0.217 0.000 0.894 172 L HN 0.139 nan 8.230 nan 0.000 0.432 173 K N 0.088 120.477 120.400 -0.018 0.000 2.209 173 K HA -0.085 4.239 4.320 0.005 0.000 0.204 173 K C 1.703 178.318 176.600 0.025 0.000 1.048 173 K CA 1.253 57.539 56.287 -0.001 0.000 0.940 173 K CB -0.279 32.224 32.500 0.006 0.000 0.729 173 K HN 0.417 nan 8.250 nan 0.000 0.451 174 G N -0.538 108.287 108.800 0.040 0.000 3.393 174 G HA2 -0.098 3.866 3.960 0.005 0.000 0.255 174 G HA3 -0.098 3.866 3.960 0.005 0.000 0.255 174 G C 0.775 175.693 174.900 0.030 0.000 1.097 174 G CA -0.347 44.769 45.100 0.026 0.000 0.780 174 G HN 0.139 nan 8.290 nan 0.000 0.540 175 Y N 2.736 122.964 120.300 -0.119 0.000 2.181 175 Y HA -0.236 4.317 4.550 0.005 0.000 0.288 175 Y C 2.967 178.834 175.900 -0.055 0.000 1.146 175 Y CA 1.867 59.888 58.100 -0.131 0.000 1.164 175 Y CB -0.091 38.299 38.460 -0.116 0.000 0.982 175 Y HN 0.317 nan 8.280 nan 0.000 0.515 176 S N -1.422 114.287 115.700 0.015 0.000 2.419 176 S HA -0.093 4.380 4.470 0.005 0.000 0.233 176 S C 2.042 176.577 174.600 -0.108 0.000 1.016 176 S CA 1.116 59.282 58.200 -0.057 0.000 0.974 176 S CB -0.928 62.274 63.200 0.003 0.000 0.786 176 S HN 0.472 nan 8.310 nan 0.000 0.492 177 G N 0.167 108.911 108.800 -0.092 0.000 3.126 177 G HA2 0.274 4.237 3.960 0.005 0.000 0.224 177 G HA3 0.274 4.237 3.960 0.005 0.000 0.224 177 G C 0.100 174.929 174.900 -0.120 0.000 1.142 177 G CA -0.518 44.525 45.100 -0.095 0.000 0.759 177 G HN 0.266 nan 8.290 nan 0.000 0.550 178 K N -0.288 120.016 120.400 -0.159 0.000 3.117 178 K HA -0.194 4.129 4.320 0.005 0.000 0.269 178 K C 1.556 178.101 176.600 -0.092 0.000 1.098 178 K CA 0.730 56.933 56.287 -0.140 0.000 0.785 178 K CB -1.154 31.268 32.500 -0.129 0.000 1.242 178 K HN 0.437 nan 8.250 nan 0.000 0.491 179 R N 0.369 120.805 120.500 -0.107 0.000 2.096 179 R HA -0.080 4.263 4.340 0.005 0.000 0.240 179 R C 0.366 176.430 176.300 -0.394 0.000 1.139 179 R CA 1.986 57.931 56.100 -0.258 0.000 0.952 179 R CB 0.000 30.148 30.300 -0.253 0.000 0.854 179 R HN 0.395 nan 8.270 nan 0.000 0.436 180 Y N -0.581 119.787 120.300 0.113 0.000 2.425 180 Y HA 0.353 4.906 4.550 0.006 0.000 0.344 180 Y C 0.825 176.888 175.900 0.272 0.000 0.969 180 Y CA -1.039 57.181 58.100 0.200 0.000 1.052 180 Y CB 2.244 40.884 38.460 0.299 0.000 1.215 180 Y HN -0.220 nan 8.280 nan 0.000 0.451 181 K N 0.925 121.529 120.400 0.340 0.000 2.296 181 K HA 0.074 4.397 4.320 0.005 0.000 0.200 181 K C -0.024 176.749 176.600 0.288 0.000 1.048 181 K CA 0.717 57.155 56.287 0.251 0.000 0.966 181 K CB 0.187 32.759 32.500 0.120 0.000 0.754 181 K HN 0.658 nan 8.250 nan 0.000 0.466 182 S N -0.751 115.133 115.700 0.306 0.000 2.565 182 S HA 0.448 4.921 4.470 0.005 0.000 0.269 182 S C -1.125 173.552 174.600 0.129 0.000 1.153 182 S CA -1.179 57.142 58.200 0.202 0.000 0.835 182 S CB 2.021 65.292 63.200 0.118 0.000 1.122 182 S HN 0.221 nan 8.310 nan 0.000 0.462 183 C N 2.022 121.295 119.300 -0.045 0.000 2.782 183 C HA 0.933 5.396 4.460 0.005 0.000 0.328 183 C C -0.628 174.300 174.990 -0.104 0.000 1.145 183 C CA 0.609 59.511 59.018 -0.194 0.000 1.358 183 C CB 0.564 27.703 27.740 -1.001 0.000 1.841 183 C HN 1.765 nan 8.230 nan 0.000 0.477 184 S N 3.820 119.524 115.700 0.006 0.000 2.596 184 S HA 0.966 5.440 4.470 0.005 0.000 0.270 184 S C -0.894 173.712 174.600 0.011 0.000 1.155 184 S CA -0.001 58.108 58.200 -0.152 0.000 0.827 184 S CB 1.578 64.531 63.200 -0.411 0.000 1.130 184 S HN 2.456 nan 8.310 nan 0.000 0.467 185 A N 0.659 123.461 122.820 -0.031 0.000 2.574 185 A HA 0.764 5.087 4.320 0.005 0.000 0.297 185 A C -1.862 175.710 177.584 -0.020 0.000 1.062 185 A CA -0.741 51.321 52.037 0.043 0.000 0.686 185 A CB 0.856 19.884 19.000 0.047 0.000 1.285 185 A HN 0.754 nan 8.150 nan 0.000 0.403 186 F N 1.634 121.709 119.950 0.208 0.000 2.332 186 F HA 0.563 5.093 4.527 0.005 0.000 0.368 186 F C 1.094 177.115 175.800 0.368 0.000 1.110 186 F CA 0.421 58.593 58.000 0.286 0.000 1.087 186 F CB 1.591 40.695 39.000 0.173 0.000 1.235 186 F HN 1.275 nan 8.300 nan 0.000 0.470 187 A N 3.374 126.483 122.820 0.481 0.000 2.362 187 A HA -0.162 4.161 4.320 0.005 0.000 0.290 187 A C -2.605 175.128 177.584 0.247 0.000 1.441 187 A CA -0.366 51.872 52.037 0.334 0.000 0.743 187 A CB -1.866 17.370 19.000 0.395 0.000 1.125 187 A HN 0.351 nan 8.150 nan 0.000 0.378 188 P HA 0.526 nan 4.420 nan 0.000 0.279 188 P C -0.111 177.299 177.300 0.184 0.000 1.252 188 P CA -0.467 62.742 63.100 0.183 0.000 0.811 188 P CB 0.937 32.729 31.700 0.153 0.000 1.035 189 I N 2.274 122.979 120.570 0.225 0.000 2.291 189 I HA 0.043 4.216 4.170 0.005 0.000 0.292 189 I C 1.339 177.589 176.117 0.223 0.000 1.064 189 I CA -0.321 61.094 61.300 0.191 0.000 1.269 189 I CB 0.908 39.029 38.000 0.202 0.000 1.418 189 I HN 0.094 nan 8.210 nan 0.000 0.485 190 V N 3.809 123.821 119.914 0.163 0.000 3.650 190 V HA 0.099 4.223 4.120 0.005 0.000 0.271 190 V C 0.650 176.842 176.094 0.164 0.000 1.281 190 V CA 0.329 62.739 62.300 0.183 0.000 1.120 190 V CB -0.689 31.203 31.823 0.115 0.000 0.856 190 V HN 0.772 nan 8.190 nan 0.000 0.443 191 N N 1.056 119.821 118.700 0.108 0.000 2.791 191 N HA 0.276 5.020 4.740 0.005 0.000 0.265 191 N C -1.420 174.117 175.510 0.045 0.000 1.580 191 N CA -1.869 51.241 53.050 0.099 0.000 0.809 191 N CB 1.399 39.932 38.487 0.077 0.000 1.178 191 N HN 0.009 nan 8.380 nan 0.000 0.499 192 P HA -0.149 nan 4.420 nan 0.000 0.217 192 P C -0.117 177.094 177.300 -0.149 0.000 1.151 192 P CA 0.991 63.932 63.100 -0.266 0.000 0.849 192 P CB 0.224 31.549 31.700 -0.625 0.000 0.787 193 S N 0.405 116.200 115.700 0.158 0.000 2.592 193 S HA 0.188 4.661 4.470 0.005 0.000 0.271 193 S C 0.942 175.627 174.600 0.141 0.000 1.326 193 S CA -0.373 57.998 58.200 0.285 0.000 1.024 193 S CB 0.051 63.528 63.200 0.463 0.000 0.921 193 S HN 0.232 nan 8.310 nan 0.000 0.527 194 N N -1.546 117.229 118.700 0.124 0.000 2.965 194 N HA -0.149 4.595 4.740 0.005 0.000 0.232 194 N C -0.974 174.534 175.510 -0.004 0.000 0.913 194 N CA 0.695 53.778 53.050 0.056 0.000 0.981 194 N CB -0.933 37.587 38.487 0.055 0.000 1.077 194 N HN 0.360 nan 8.380 nan 0.000 0.589 195 V N 0.515 120.411 119.914 -0.030 0.000 2.733 195 V HA 0.234 4.357 4.120 0.005 0.000 0.306 195 V C -1.567 174.473 176.094 -0.091 0.000 1.084 195 V CA -1.196 61.055 62.300 -0.081 0.000 0.905 195 V CB 2.571 34.348 31.823 -0.076 0.000 1.010 195 V HN -0.253 nan 8.190 nan 0.000 0.424 196 P HA -0.170 nan 4.420 nan 0.000 0.212 196 P C 1.200 178.510 177.300 0.016 0.000 1.174 196 P CA 1.851 64.925 63.100 -0.042 0.000 0.934 196 P CB 0.012 31.698 31.700 -0.023 0.000 0.791 197 W N -0.484 120.798 121.300 -0.030 0.000 2.350 197 W HA -0.011 4.653 4.660 0.005 0.000 0.289 197 W C 2.596 178.833 176.519 -0.471 0.000 1.215 197 W CA 1.454 58.718 57.345 -0.135 0.000 1.236 197 W CB -2.272 27.224 29.460 0.061 0.000 1.130 197 W HN 0.045 nan 8.180 nan 0.000 0.541 198 G N -0.186 108.448 108.800 -0.277 0.000 2.394 198 G HA2 -0.238 3.726 3.960 0.005 0.000 0.214 198 G HA3 -0.238 3.726 3.960 0.005 0.000 0.214 198 G C 1.475 175.838 174.900 -0.896 0.000 1.176 198 G CA 0.807 45.438 45.100 -0.783 0.000 0.786 198 G HN 0.279 nan 8.290 nan 0.000 0.533 199 Q N -0.157 119.351 119.800 -0.487 0.000 2.084 199 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 199 Q C 2.465 178.212 176.000 -0.422 0.000 0.978 199 Q CA 1.518 57.086 55.803 -0.391 0.000 0.844 199 Q CB -0.124 28.556 28.738 -0.095 0.000 0.898 199 Q HN 0.517 nan 8.270 nan 0.000 0.426 200 K N 0.270 120.443 120.400 -0.378 0.000 2.097 200 K HA -0.139 4.184 4.320 0.005 0.000 0.206 200 K C 1.974 178.253 176.600 -0.534 0.000 1.049 200 K CA 1.120 57.151 56.287 -0.427 0.000 0.933 200 K CB -0.124 32.161 32.500 -0.358 0.000 0.717 200 K HN 0.175 nan 8.250 nan 0.000 0.442 201 A N 0.673 123.129 122.820 -0.606 0.000 1.877 201 A HA -0.105 4.219 4.320 0.005 0.000 0.216 201 A C 2.027 179.387 177.584 -0.373 0.000 1.186 201 A CA 1.299 52.994 52.037 -0.570 0.000 0.620 201 A CB -0.882 17.277 19.000 -1.402 0.000 0.822 201 A HN 0.406 nan 8.150 nan 0.000 0.443 202 F N 0.075 119.622 119.950 -0.672 0.000 2.075 202 F HA -0.189 4.341 4.527 0.005 0.000 0.297 202 F C 2.530 178.026 175.800 -0.507 0.000 1.113 202 F CA 1.378 58.865 58.000 -0.855 0.000 1.218 202 F CB -0.148 37.670 39.000 -1.970 0.000 0.984 202 F HN 0.150 nan 8.300 nan 0.000 0.472 203 K N 0.194 120.478 120.400 -0.194 0.000 2.063 203 K HA -0.149 4.174 4.320 0.005 0.000 0.208 203 K C 2.269 178.828 176.600 -0.068 0.000 1.048 203 K CA 1.303 57.617 56.287 0.045 0.000 0.928 203 K CB -0.760 31.751 32.500 0.019 0.000 0.713 203 K HN 0.331 nan 8.250 nan 0.000 0.442 204 G N 0.105 108.728 108.800 -0.295 0.000 2.394 204 G HA2 -0.207 3.757 3.960 0.005 0.000 0.214 204 G HA3 -0.207 3.757 3.960 0.005 0.000 0.214 204 G C 1.232 176.037 174.900 -0.158 0.000 1.176 204 G CA 0.609 45.492 45.100 -0.361 0.000 0.786 204 G HN 0.299 nan 8.290 nan 0.000 0.533 205 Y N -0.034 120.278 120.300 0.021 0.000 2.448 205 Y HA 0.387 4.940 4.550 0.005 0.000 0.289 205 Y C 1.197 177.144 175.900 0.077 0.000 1.114 205 Y CA -0.334 57.776 58.100 0.016 0.000 1.235 205 Y CB 0.177 38.601 38.460 -0.060 0.000 1.045 205 Y HN -0.032 nan 8.280 nan 0.000 0.554 206 L N -1.680 119.672 121.223 0.216 0.000 2.286 206 L HA 0.565 4.908 4.340 0.005 0.000 0.265 206 L C 1.041 178.068 176.870 0.263 0.000 1.012 206 L CA -0.766 54.206 54.840 0.219 0.000 0.818 206 L CB 1.100 43.274 42.059 0.191 0.000 1.337 206 L HN 0.011 nan 8.230 nan 0.000 0.438 207 G N -0.496 108.450 108.800 0.244 0.000 2.948 207 G HA2 0.179 4.142 3.960 0.005 0.000 0.174 207 G HA3 0.179 4.142 3.960 0.005 0.000 0.174 207 G C -0.131 174.893 174.900 0.207 0.000 1.839 207 G CA -0.073 45.142 45.100 0.192 0.000 0.908 207 G HN 0.770 nan 8.290 nan 0.000 0.419 214 E N 1.635 121.888 120.200 0.087 0.000 2.048 214 E HA -0.172 4.181 4.350 0.005 0.000 0.202 214 E C 2.116 178.750 176.600 0.057 0.000 1.021 214 E CA 2.667 59.107 56.400 0.067 0.000 0.825 214 E CB -0.525 29.186 29.700 0.018 0.000 0.756 214 E HN 0.122 nan 8.360 nan 0.000 0.454 215 A N -1.415 121.403 122.820 -0.003 0.000 2.248 215 A HA -0.091 4.232 4.320 0.005 0.000 0.210 215 A C 0.837 178.282 177.584 -0.231 0.000 1.174 215 A CA 0.841 52.796 52.037 -0.136 0.000 0.750 215 A CB -0.472 18.382 19.000 -0.244 0.000 0.780 215 A HN 0.459 nan 8.150 nan 0.000 0.478 216 Y N -1.609 118.753 120.300 0.103 0.000 2.675 216 Y HA 0.211 4.764 4.550 0.005 0.000 0.248 216 Y C 0.098 176.282 175.900 0.473 0.000 1.161 216 Y CA -0.820 57.446 58.100 0.278 0.000 1.203 216 Y CB 0.869 39.551 38.460 0.370 0.000 1.262 216 Y HN 0.208 nan 8.280 nan 0.000 0.544 217 D N 0.717 121.384 120.400 0.446 0.000 2.392 217 D HA 0.202 4.845 4.640 0.005 0.000 0.228 217 D C -2.206 174.253 176.300 0.265 0.000 1.074 217 D CA -2.199 52.055 54.000 0.424 0.000 0.838 217 D CB 2.176 43.185 40.800 0.349 0.000 1.067 217 D HN -0.013 nan 8.370 nan 0.000 0.511 218 P HA -0.106 nan 4.420 nan 0.000 0.216 218 P C 1.395 178.722 177.300 0.045 0.000 1.150 218 P CA 0.851 64.019 63.100 0.114 0.000 0.843 218 P CB 0.302 32.079 31.700 0.129 0.000 0.787 219 C N -1.909 117.443 119.300 0.087 0.000 2.419 219 C HA -0.033 4.430 4.460 0.005 0.000 0.283 219 C C 2.496 177.513 174.990 0.045 0.000 1.373 219 C CA 0.800 59.849 59.018 0.053 0.000 1.781 219 C CB -1.839 25.947 27.740 0.076 0.000 1.886 219 C HN 0.213 nan 8.230 nan 0.000 0.520 220 L N -1.112 120.151 121.223 0.067 0.000 2.425 220 L HA 0.134 4.477 4.340 0.005 0.000 0.215 220 L C 2.228 179.112 176.870 0.024 0.000 1.065 220 L CA 0.501 55.374 54.840 0.054 0.000 0.842 220 L CB -0.261 41.847 42.059 0.082 0.000 1.033 220 L HN 0.259 nan 8.230 nan 0.000 0.474 221 L N -0.309 120.922 121.223 0.013 0.000 2.072 221 L HA -0.171 4.172 4.340 0.005 0.000 0.205 221 L C 2.407 179.229 176.870 -0.080 0.000 1.079 221 L CA 1.276 56.100 54.840 -0.027 0.000 0.752 221 L CB -0.216 41.825 42.059 -0.029 0.000 0.906 221 L HN 0.194 nan 8.230 nan 0.000 0.436 222 I N -0.012 120.465 120.570 -0.155 0.000 2.454 222 I HA -0.288 3.886 4.170 0.005 0.000 0.254 222 I C 2.112 178.166 176.117 -0.105 0.000 1.156 222 I CA 1.357 62.472 61.300 -0.307 0.000 1.433 222 I CB 0.006 37.735 38.000 -0.451 0.000 1.082 222 I HN 0.181 nan 8.210 nan 0.000 0.432 223 K N 0.550 120.938 120.400 -0.020 0.000 2.515 223 K HA -0.022 4.301 4.320 0.005 0.000 0.196 223 K C 0.345 176.988 176.600 0.071 0.000 1.038 223 K CA 0.478 56.794 56.287 0.048 0.000 0.967 223 K CB -0.071 32.452 32.500 0.037 0.000 0.780 223 K HN 0.368 nan 8.250 nan 0.000 0.483 224 N N 0.573 119.310 118.700 0.061 0.000 2.365 224 N HA 0.203 4.946 4.740 0.005 0.000 0.257 224 N C -0.888 174.687 175.510 0.109 0.000 1.287 224 N CA 0.075 53.169 53.050 0.074 0.000 0.882 224 N CB 1.017 39.529 38.487 0.041 0.000 1.250 224 N HN 0.043 nan 8.380 nan 0.000 0.507 225 I N 0.720 121.401 120.570 0.185 0.000 2.499 225 I HA 0.298 4.471 4.170 0.005 0.000 0.288 225 I C 0.082 176.432 176.117 0.388 0.000 1.048 225 I CA -0.933 60.536 61.300 0.280 0.000 1.062 225 I CB 2.366 40.533 38.000 0.279 0.000 1.238 225 I HN -0.308 nan 8.210 nan 0.000 0.426 226 R N 4.334 124.993 120.500 0.265 0.000 2.345 226 R HA 0.085 4.428 4.340 0.005 0.000 0.331 226 R C -0.159 176.217 176.300 0.127 0.000 1.067 226 R CA -0.116 56.078 56.100 0.157 0.000 0.962 226 R CB -0.383 29.966 30.300 0.082 0.000 0.987 226 R HN 0.456 nan 8.270 nan 0.000 0.451 227 H N 2.430 121.326 119.070 -0.290 0.000 3.001 227 H HA 0.182 4.741 4.556 0.005 0.000 0.334 227 H C -0.783 174.309 175.328 -0.393 0.000 1.034 227 H CA 0.348 55.929 56.048 -0.778 0.000 1.420 227 H CB 0.497 29.464 29.762 -1.324 0.000 1.405 227 H HN 0.261 nan 8.280 nan 0.000 0.593 228 V N 5.415 124.872 119.914 -0.761 0.000 2.769 228 V HA 0.495 4.618 4.120 0.005 0.000 0.312 228 V C 1.290 176.937 176.094 -0.745 0.000 1.061 228 V CA -0.170 61.764 62.300 -0.610 0.000 0.931 228 V CB 1.295 32.953 31.823 -0.275 0.000 1.010 228 V HN 1.248 nan 8.190 nan 0.000 0.433 229 G N 2.816 111.318 108.800 -0.498 0.000 2.661 229 G HA2 -0.297 3.666 3.960 0.005 0.000 0.327 229 G HA3 -0.297 3.666 3.960 0.005 0.000 0.327 229 G C 0.475 175.202 174.900 -0.289 0.000 1.320 229 G CA 0.901 45.815 45.100 -0.312 0.000 0.997 229 G HN 0.733 nan 8.290 nan 0.000 0.543 230 D N 1.721 122.082 120.400 -0.066 0.000 2.349 230 D HA 0.133 4.776 4.640 0.005 0.000 0.214 230 D C 0.077 176.523 176.300 0.244 0.000 1.063 230 D CA 0.117 54.195 54.000 0.131 0.000 0.847 230 D CB -0.171 40.701 40.800 0.119 0.000 0.933 230 D HN 0.324 nan 8.370 nan 0.000 0.513 231 D N 2.278 122.792 120.400 0.190 0.000 2.658 231 D HA -0.066 4.577 4.640 0.005 0.000 0.230 231 D C 1.012 177.591 176.300 0.464 0.000 1.118 231 D CA 0.835 55.048 54.000 0.355 0.000 0.848 231 D CB 0.600 41.655 40.800 0.425 0.000 1.160 231 D HN 0.338 nan 8.370 nan 0.000 0.497 232 R N 1.187 121.977 120.500 0.483 0.000 2.817 232 R HA 0.738 5.082 4.340 0.005 0.000 0.268 232 R C -0.985 175.529 176.300 0.356 0.000 1.027 232 R CA -0.962 55.419 56.100 0.469 0.000 0.928 232 R CB 1.282 31.806 30.300 0.374 0.000 1.228 232 R HN 0.243 nan 8.270 nan 0.000 0.469 233 I N 1.994 122.669 120.570 0.175 0.000 2.418 233 I HA 0.272 4.445 4.170 0.005 0.000 0.287 233 I C -1.019 174.948 176.117 -0.249 0.000 1.008 233 I CA -1.241 60.024 61.300 -0.059 0.000 1.104 233 I CB 1.980 39.952 38.000 -0.045 0.000 1.264 233 I HN 0.425 nan 8.210 nan 0.000 0.438 234 L N 8.559 129.441 121.223 -0.568 0.000 2.275 234 L HA 0.616 4.959 4.340 0.005 0.000 0.288 234 L C -0.728 175.820 176.870 -0.537 0.000 1.046 234 L CA 0.152 54.545 54.840 -0.744 0.000 0.805 234 L CB 0.697 41.893 42.059 -1.438 0.000 1.193 234 L HN 0.395 nan 8.230 nan 0.000 0.426 235 I N 4.351 124.678 120.570 -0.404 0.000 2.730 235 I HA 0.422 4.595 4.170 0.005 0.000 0.298 235 I C -0.897 175.055 176.117 -0.275 0.000 1.089 235 I CA -0.798 60.363 61.300 -0.232 0.000 1.041 235 I CB 2.018 39.940 38.000 -0.130 0.000 1.235 235 I HN 0.507 nan 8.210 nan 0.000 0.423 236 H N 3.767 122.794 119.070 -0.071 0.000 2.717 236 H HA 0.657 5.216 4.556 0.004 0.000 0.366 236 H C -1.375 174.107 175.328 0.258 0.000 1.132 236 H CA -0.566 55.470 56.048 -0.020 0.000 1.180 236 H CB 3.081 32.738 29.762 -0.175 0.000 1.678 236 H HN 0.318 nan 8.280 nan 0.000 0.537 237 V N 2.846 122.918 119.914 0.262 0.000 2.777 237 V HA 0.299 4.422 4.120 0.005 0.000 0.267 237 V C -0.064 175.950 176.094 -0.134 0.000 1.031 237 V CA -0.337 61.986 62.300 0.040 0.000 0.921 237 V CB 0.885 32.748 31.823 0.066 0.000 1.055 237 V HN 0.981 nan 8.190 nan 0.000 0.485 238 G N 4.265 112.796 108.800 -0.448 0.000 2.368 238 G HA2 0.085 4.048 3.960 0.005 0.000 0.233 238 G HA3 0.085 4.048 3.960 0.005 0.000 0.233 238 G C 0.641 175.512 174.900 -0.048 0.000 1.267 238 G CA 0.591 45.603 45.100 -0.148 0.000 0.873 238 G HN 1.145 nan 8.290 nan 0.000 0.539 239 D N -0.263 120.159 120.400 0.037 0.000 2.378 239 D HA -0.029 4.614 4.640 0.005 0.000 0.227 239 D C 1.536 177.838 176.300 0.002 0.000 1.012 239 D CA 0.727 54.748 54.000 0.035 0.000 0.905 239 D CB 0.287 41.148 40.800 0.102 0.000 0.895 239 D HN 0.170 nan 8.370 nan 0.000 0.532 240 S N -0.425 115.263 115.700 -0.020 0.000 2.602 240 S HA 0.014 4.488 4.470 0.005 0.000 0.240 240 S C 0.002 174.585 174.600 -0.028 0.000 0.992 240 S CA -0.600 57.578 58.200 -0.037 0.000 0.971 240 S CB 0.024 63.186 63.200 -0.063 0.000 0.855 240 S HN 0.236 nan 8.310 nan 0.000 0.481 241 D N 2.919 123.308 120.400 -0.019 0.000 2.346 241 D HA 0.122 4.766 4.640 0.005 0.000 0.260 241 D C -1.845 174.419 176.300 -0.061 0.000 1.252 241 D CA -1.757 52.260 54.000 0.029 0.000 0.895 241 D CB 1.362 42.209 40.800 0.079 0.000 1.097 241 D HN 0.036 nan 8.370 nan 0.000 0.489 242 P HA -0.093 nan 4.420 nan 0.000 0.222 242 P C 0.471 177.426 177.300 -0.575 0.000 1.142 242 P CA 1.006 63.824 63.100 -0.469 0.000 0.788 242 P CB 0.016 31.299 31.700 -0.695 0.000 0.767 243 F N -2.962 116.978 119.950 -0.018 0.000 2.721 243 F HA 0.192 4.722 4.527 0.006 0.000 0.301 243 F C 1.935 177.691 175.800 -0.073 0.000 1.096 243 F CA -0.411 57.588 58.000 -0.001 0.000 1.308 243 F CB -0.879 38.101 39.000 -0.032 0.000 1.086 243 F HN -0.214 nan 8.300 nan 0.000 0.587 244 L N 1.113 122.375 121.223 0.064 0.000 1.976 244 L HA -0.282 4.061 4.340 0.005 0.000 0.223 244 L C 2.170 179.023 176.870 -0.028 0.000 1.081 244 L CA 2.159 57.015 54.840 0.026 0.000 0.784 244 L CB -0.646 41.416 42.059 0.005 0.000 0.896 244 L HN 0.166 nan 8.230 nan 0.000 0.438 245 E N -1.250 118.910 120.200 -0.067 0.000 2.268 245 E HA -0.219 4.135 4.350 0.005 0.000 0.195 245 E C 1.718 178.222 176.600 -0.160 0.000 0.995 245 E CA 1.215 57.559 56.400 -0.094 0.000 0.836 245 E CB 0.078 29.727 29.700 -0.086 0.000 0.763 245 E HN 0.826 nan 8.360 nan 0.000 0.491 246 E N -1.532 118.504 120.200 -0.273 0.000 2.514 246 E HA 0.026 4.379 4.350 0.005 0.000 0.215 246 E C 1.358 177.563 176.600 -0.657 0.000 0.946 246 E CA 0.108 56.230 56.400 -0.463 0.000 1.038 246 E CB 0.297 29.646 29.700 -0.585 0.000 1.069 246 E HN 0.195 nan 8.360 nan 0.000 0.503 247 H N 0.760 119.676 119.070 -0.256 0.000 2.521 247 H HA 0.308 4.867 4.556 0.005 0.000 0.267 247 H C 0.383 175.601 175.328 -0.184 0.000 0.963 247 H CA 0.315 56.125 56.048 -0.397 0.000 1.175 247 H CB 0.825 30.079 29.762 -0.847 0.000 1.450 247 H HN 0.057 nan 8.280 nan 0.000 0.472 248 L N 1.553 122.792 121.223 0.026 0.000 2.337 248 L HA 0.483 4.826 4.340 0.005 0.000 0.269 248 L C -0.541 176.348 176.870 0.032 0.000 1.018 248 L CA -0.495 54.382 54.840 0.062 0.000 0.876 248 L CB 1.481 43.611 42.059 0.117 0.000 1.236 248 L HN -0.254 nan 8.230 nan 0.000 0.436 249 K N 3.543 123.954 120.400 0.018 0.000 2.432 249 K HA 0.318 4.642 4.320 0.005 0.000 0.226 249 K C -1.918 174.696 176.600 0.022 0.000 1.057 249 K CA -1.530 54.761 56.287 0.007 0.000 1.034 249 K CB 1.360 33.853 32.500 -0.012 0.000 1.561 249 K HN 0.210 nan 8.250 nan 0.000 0.492 250 P HA -0.199 nan 4.420 nan 0.000 0.216 250 P C 0.329 177.636 177.300 0.011 0.000 1.150 250 P CA 1.150 64.264 63.100 0.024 0.000 0.837 250 P CB 0.342 32.054 31.700 0.019 0.000 0.786 251 E N -0.350 119.853 120.200 0.005 0.000 2.171 251 E HA -0.179 4.174 4.350 0.005 0.000 0.197 251 E C 1.854 178.457 176.600 0.006 0.000 0.997 251 E CA 0.952 57.353 56.400 0.001 0.000 0.810 251 E CB -1.243 28.456 29.700 -0.002 0.000 0.738 251 E HN 0.280 nan 8.360 nan 0.000 0.467 252 L N 0.218 121.448 121.223 0.012 0.000 2.191 252 L HA -0.112 4.231 4.340 0.005 0.000 0.212 252 L C 2.216 179.099 176.870 0.022 0.000 1.103 252 L CA 0.536 55.387 54.840 0.019 0.000 0.769 252 L CB -0.350 41.724 42.059 0.026 0.000 0.908 252 L HN 0.260 nan 8.230 nan 0.000 0.438 253 L N -0.276 120.958 121.223 0.019 0.000 2.313 253 L HA -0.098 4.245 4.340 0.005 0.000 0.214 253 L C 2.206 179.080 176.870 0.006 0.000 1.119 253 L CA 1.258 56.104 54.840 0.010 0.000 0.809 253 L CB -0.235 41.828 42.059 0.005 0.000 0.933 253 L HN 0.296 nan 8.230 nan 0.000 0.449 254 L N -0.311 120.916 121.223 0.007 0.000 2.109 254 L HA -0.167 4.176 4.340 0.005 0.000 0.207 254 L C 2.312 179.192 176.870 0.017 0.000 1.086 254 L CA 1.190 56.035 54.840 0.009 0.000 0.760 254 L CB -0.189 41.869 42.059 -0.001 0.000 0.910 254 L HN 0.339 nan 8.230 nan 0.000 0.437 255 E N -0.149 120.061 120.200 0.016 0.000 2.152 255 E HA -0.134 4.219 4.350 0.005 0.000 0.192 255 E C 2.084 178.700 176.600 0.026 0.000 0.983 255 E CA 1.013 57.425 56.400 0.020 0.000 0.818 255 E CB -0.010 29.700 29.700 0.017 0.000 0.758 255 E HN 0.436 nan 8.360 nan 0.000 0.467 256 A N 0.606 123.441 122.820 0.025 0.000 2.119 256 A HA -0.024 4.299 4.320 0.005 0.000 0.216 256 A C 2.172 179.779 177.584 0.037 0.000 1.152 256 A CA 0.526 52.579 52.037 0.027 0.000 0.708 256 A CB 0.087 19.098 19.000 0.019 0.000 0.805 256 A HN 0.141 nan 8.150 nan 0.000 0.460 257 V N -0.416 119.525 119.914 0.045 0.000 3.354 257 V HA 0.059 4.182 4.120 0.005 0.000 0.258 257 V C 1.061 177.212 176.094 0.095 0.000 1.159 257 V CA 0.487 62.838 62.300 0.085 0.000 1.125 257 V CB -0.338 31.539 31.823 0.090 0.000 0.774 257 V HN 0.469 nan 8.190 nan 0.000 0.464 258 K N 0.342 120.780 120.400 0.063 0.000 2.295 258 K HA 0.370 4.694 4.320 0.005 0.000 0.270 258 K C 0.916 177.553 176.600 0.061 0.000 1.011 258 K CA 0.618 56.938 56.287 0.055 0.000 0.953 258 K CB 0.615 33.136 32.500 0.036 0.000 0.956 258 K HN 0.316 nan 8.250 nan 0.000 0.477 259 A N 1.938 124.793 122.820 0.059 0.000 2.826 259 A HA -0.159 4.165 4.320 0.005 0.000 0.274 259 A C -0.156 177.472 177.584 0.074 0.000 1.443 259 A CA 1.681 53.752 52.037 0.057 0.000 0.833 259 A CB -2.137 16.890 19.000 0.044 0.000 1.023 259 A HN 0.672 nan 8.150 nan 0.000 0.600 260 T N -0.650 113.964 114.554 0.100 0.000 2.916 260 T HA 0.555 4.908 4.350 0.005 0.000 0.292 260 T C 1.370 176.160 174.700 0.151 0.000 1.055 260 T CA 0.133 62.314 62.100 0.135 0.000 1.009 260 T CB 1.712 70.681 68.868 0.169 0.000 1.118 260 T HN 1.201 nan 8.240 nan 0.000 0.497 261 S N -0.423 115.368 115.700 0.152 0.000 2.555 261 S HA -0.054 4.419 4.470 0.005 0.000 0.230 261 S C 0.978 175.583 174.600 0.008 0.000 0.978 261 S CA 0.329 58.582 58.200 0.087 0.000 0.934 261 S CB -0.417 62.806 63.200 0.039 0.000 0.766 261 S HN 0.778 nan 8.310 nan 0.000 0.533 262 W N 1.707 123.015 121.300 0.013 0.000 3.197 262 W HA 0.399 5.062 4.660 0.005 0.000 0.274 262 W C 1.135 177.696 176.519 0.070 0.000 1.297 262 W CA -0.693 56.605 57.345 -0.079 0.000 1.662 262 W CB 0.052 29.462 29.460 -0.084 0.000 1.106 262 W HN 0.309 nan 8.180 nan 0.000 0.663 263 Q N 1.383 121.340 119.800 0.262 0.000 2.315 263 Q HA -0.080 4.263 4.340 0.005 0.000 0.289 263 Q C 0.193 176.239 176.000 0.077 0.000 1.044 263 Q CA 1.099 56.996 55.803 0.157 0.000 0.920 263 Q CB 0.377 29.177 28.738 0.104 0.000 1.214 263 Q HN 0.181 nan 8.270 nan 0.000 0.392 264 D N 1.910 122.271 120.400 -0.066 0.000 2.839 264 D HA -0.219 4.424 4.640 0.005 0.000 0.194 264 D C -0.507 175.456 176.300 -0.561 0.000 0.988 264 D CA 1.282 55.092 54.000 -0.317 0.000 1.009 264 D CB -1.308 39.227 40.800 -0.441 0.000 1.067 264 D HN 0.673 nan 8.370 nan 0.000 0.444 265 Y N -0.372 119.919 120.300 -0.015 0.000 2.584 265 Y HA 0.450 5.004 4.550 0.006 0.000 0.254 265 Y C 0.547 176.502 175.900 0.092 0.000 1.177 265 Y CA -0.117 57.987 58.100 0.008 0.000 1.216 265 Y CB 1.185 39.533 38.460 -0.186 0.000 1.172 265 Y HN -0.140 nan 8.280 nan 0.000 0.529 266 V N 2.281 122.260 119.914 0.109 0.000 2.357 266 V HA 0.205 4.328 4.120 0.005 0.000 0.281 266 V C -0.650 175.418 176.094 -0.044 0.000 1.015 266 V CA -1.019 61.308 62.300 0.045 0.000 0.827 266 V CB 1.036 32.883 31.823 0.040 0.000 1.018 266 V HN 0.251 nan 8.190 nan 0.000 0.432 267 E N 5.565 125.705 120.200 -0.100 0.000 2.109 267 E HA 0.634 4.987 4.350 0.005 0.000 0.278 267 E C -0.936 175.547 176.600 -0.194 0.000 0.954 267 E CA -0.631 55.683 56.400 -0.144 0.000 0.779 267 E CB 1.856 31.458 29.700 -0.162 0.000 1.093 267 E HN 0.573 nan 8.360 nan 0.000 0.401 268 I N 3.756 124.233 120.570 -0.156 0.000 2.307 268 I HA 0.151 4.325 4.170 0.005 0.000 0.287 268 I C -0.092 175.912 176.117 -0.188 0.000 1.054 268 I CA -0.673 60.530 61.300 -0.162 0.000 1.218 268 I CB 0.752 38.698 38.000 -0.090 0.000 1.398 268 I HN 0.359 nan 8.210 nan 0.000 0.475 269 K N 6.291 126.503 120.400 -0.314 0.000 2.273 269 K HA 0.193 4.517 4.320 0.005 0.000 0.287 269 K C 0.926 177.418 176.600 -0.179 0.000 1.089 269 K CA -0.610 55.492 56.287 -0.307 0.000 0.909 269 K CB 1.192 33.339 32.500 -0.587 0.000 1.123 269 K HN 0.371 nan 8.250 nan 0.000 0.473 270 K N 1.116 121.472 120.400 -0.073 0.000 1.987 270 K HA -0.122 4.201 4.320 0.005 0.000 0.216 270 K C 0.086 176.708 176.600 0.037 0.000 1.051 270 K CA 1.019 57.303 56.287 -0.006 0.000 0.942 270 K CB -0.231 32.283 32.500 0.024 0.000 0.722 270 K HN 0.497 nan 8.250 nan 0.000 0.444 271 V N 1.042 121.002 119.914 0.077 0.000 3.418 271 V HA -0.213 3.910 4.120 0.005 0.000 0.479 271 V C -0.334 175.954 176.094 0.324 0.000 0.682 271 V CA 0.405 62.799 62.300 0.156 0.000 2.011 271 V CB -1.563 30.226 31.823 -0.058 0.000 2.457 271 V HN 0.600 nan 8.190 nan 0.000 0.501 272 H N 4.643 123.887 119.070 0.290 0.000 2.767 272 H HA 0.519 5.079 4.556 0.007 0.000 0.316 272 H C 1.103 176.598 175.328 0.277 0.000 1.059 272 H CA 1.688 57.882 56.048 0.244 0.000 1.461 272 H CB 1.160 31.018 29.762 0.159 0.000 1.475 272 H HN 1.723 nan 8.280 nan 0.000 0.531 273 G N 3.704 112.226 108.800 -0.463 0.000 2.176 273 G HA2 -0.268 3.695 3.960 0.005 0.000 0.253 273 G HA3 -0.268 3.695 3.960 0.005 0.000 0.253 273 G C -0.128 174.629 174.900 -0.237 0.000 0.979 273 G CA 0.072 44.899 45.100 -0.456 0.000 0.641 273 G HN 0.499 nan 8.290 nan 0.000 0.530 274 F N 1.534 121.464 119.950 -0.032 0.000 2.384 274 F HA 0.525 5.054 4.527 0.004 0.000 0.338 274 F C 0.998 176.762 175.800 -0.061 0.000 1.103 274 F CA -0.679 57.353 58.000 0.055 0.000 1.157 274 F CB 0.891 40.056 39.000 0.274 0.000 1.167 274 F HN -0.003 nan 8.300 nan 0.000 0.529 275 D N 0.343 120.859 120.400 0.194 0.000 2.398 275 D HA -0.037 4.606 4.640 0.005 0.000 0.264 275 D C 0.509 176.898 176.300 0.148 0.000 1.263 275 D CA 0.136 54.236 54.000 0.166 0.000 1.037 275 D CB 0.556 41.499 40.800 0.238 0.000 1.101 275 D HN 0.685 nan 8.370 nan 0.000 0.551 276 H N -1.227 117.953 119.070 0.184 0.000 2.622 276 H HA 0.170 4.729 4.556 0.005 0.000 0.269 276 H C 0.446 176.014 175.328 0.399 0.000 0.977 276 H CA 0.201 56.426 56.048 0.295 0.000 1.179 276 H CB 0.115 30.155 29.762 0.464 0.000 1.458 276 H HN 0.155 nan 8.280 nan 0.000 0.531 277 S N -1.109 114.788 115.700 0.330 0.000 2.617 277 S HA -0.064 4.409 4.470 0.005 0.000 0.259 277 S C 0.720 175.338 174.600 0.030 0.000 1.301 277 S CA -0.531 57.800 58.200 0.218 0.000 0.984 277 S CB 0.195 63.562 63.200 0.279 0.000 0.954 277 S HN 0.306 nan 8.310 nan 0.000 0.572 278 Y N -0.116 120.089 120.300 -0.159 0.000 2.632 278 Y HA 0.092 4.645 4.550 0.006 0.000 0.301 278 Y C 1.288 177.005 175.900 -0.304 0.000 1.172 278 Y CA 0.463 58.371 58.100 -0.319 0.000 1.328 278 Y CB -0.781 37.452 38.460 -0.378 0.000 1.016 278 Y HN 0.706 nan 8.280 nan 0.000 0.529 279 Y N -2.724 117.624 120.300 0.080 0.000 2.448 279 Y HA -0.156 4.398 4.550 0.006 0.000 0.289 279 Y C 2.176 178.162 175.900 0.142 0.000 1.114 279 Y CA 0.626 58.773 58.100 0.078 0.000 1.235 279 Y CB -0.240 38.294 38.460 0.123 0.000 1.045 279 Y HN 0.208 nan 8.280 nan 0.000 0.554 280 F N -0.189 119.896 119.950 0.226 0.000 2.074 280 F HA -0.178 4.351 4.527 0.004 0.000 0.293 280 F C 2.017 177.818 175.800 0.001 0.000 1.116 280 F CA 1.226 59.407 58.000 0.302 0.000 1.212 280 F CB -0.632 38.542 39.000 0.290 0.000 0.998 280 F HN -0.248 nan 8.300 nan 0.000 0.471 281 V N 1.171 120.706 119.914 -0.631 0.000 2.252 281 V HA -0.365 3.758 4.120 0.005 0.000 0.249 281 V C 2.744 178.284 176.094 -0.924 0.000 1.056 281 V CA 2.333 63.982 62.300 -1.086 0.000 1.022 281 V CB -1.426 29.570 31.823 -1.378 0.000 0.641 281 V HN 0.644 nan 8.190 nan 0.000 0.445 282 S N -0.684 114.547 115.700 -0.783 0.000 2.399 282 S HA -0.241 4.232 4.470 0.005 0.000 0.231 282 S C 1.887 176.010 174.600 -0.795 0.000 1.022 282 S CA 1.975 59.568 58.200 -1.013 0.000 0.983 282 S CB -0.859 61.421 63.200 -1.532 0.000 0.803 282 S HN 0.592 nan 8.310 nan 0.000 0.480 283 T N 1.314 115.515 114.554 -0.588 0.000 2.746 283 T HA 0.078 4.431 4.350 0.005 0.000 0.267 283 T C 0.804 174.939 174.700 -0.942 0.000 1.039 283 T CA 1.376 63.081 62.100 -0.657 0.000 1.142 283 T CB -0.440 68.056 68.868 -0.620 0.000 0.866 283 T HN 0.572 nan 8.240 nan 0.000 0.444 284 F N 0.112 119.746 119.950 -0.526 0.000 2.664 284 F HA 0.310 4.839 4.527 0.004 0.000 0.303 284 F C 1.835 177.467 175.800 -0.281 0.000 1.092 284 F CA -0.395 57.326 58.000 -0.464 0.000 1.305 284 F CB -0.246 38.253 39.000 -0.836 0.000 1.054 284 F HN -0.085 nan 8.300 nan 0.000 0.565 285 V N 1.536 121.234 119.914 -0.360 0.000 2.407 285 V HA -0.192 3.931 4.120 0.005 0.000 0.248 285 V C -0.348 175.605 176.094 -0.235 0.000 1.055 285 V CA 1.992 63.974 62.300 -0.530 0.000 1.049 285 V CB -1.106 30.104 31.823 -1.023 0.000 0.662 285 V HN 0.178 nan 8.190 nan 0.000 0.455 286 P HA -0.181 nan 4.420 nan 0.000 0.216 286 P C 1.643 179.044 177.300 0.169 0.000 1.150 286 P CA 1.504 64.653 63.100 0.080 0.000 0.837 286 P CB 0.106 31.838 31.700 0.054 0.000 0.786 287 E N -1.283 119.006 120.200 0.148 0.000 2.072 287 E HA -0.205 4.148 4.350 0.005 0.000 0.190 287 E C 1.902 178.653 176.600 0.251 0.000 0.982 287 E CA 0.905 57.433 56.400 0.213 0.000 0.803 287 E CB -0.330 29.528 29.700 0.263 0.000 0.755 287 E HN 0.389 nan 8.360 nan 0.000 0.453 288 H N -0.825 118.323 119.070 0.129 0.000 2.423 288 H HA -0.028 4.531 4.556 0.005 0.000 0.297 288 H C 1.976 177.536 175.328 0.386 0.000 1.075 288 H CA 0.760 56.932 56.048 0.207 0.000 1.342 288 H CB 0.225 30.184 29.762 0.328 0.000 1.395 288 H HN 0.292 nan 8.280 nan 0.000 0.530 289 A N 1.084 124.191 122.820 0.478 0.000 1.930 289 A HA -0.180 4.144 4.320 0.005 0.000 0.217 289 A C 2.235 179.836 177.584 0.028 0.000 1.175 289 A CA 1.496 53.824 52.037 0.485 0.000 0.627 289 A CB -0.343 19.052 19.000 0.659 0.000 0.815 289 A HN 0.447 nan 8.150 nan 0.000 0.443 290 E N -1.180 118.977 120.200 -0.071 0.000 2.051 290 E HA -0.209 4.144 4.350 0.005 0.000 0.192 290 E C 1.750 178.272 176.600 -0.129 0.000 0.991 290 E CA 1.368 57.602 56.400 -0.276 0.000 0.799 290 E CB -0.269 29.434 29.700 0.006 0.000 0.748 290 E HN 0.588 nan 8.360 nan 0.000 0.449 291 F N 1.628 121.477 119.950 -0.168 0.000 2.043 291 F HA -0.301 4.229 4.527 0.005 0.000 0.297 291 F C 2.390 178.040 175.800 -0.250 0.000 1.121 291 F CA 2.218 60.075 58.000 -0.238 0.000 1.199 291 F CB -0.480 38.291 39.000 -0.380 0.000 0.968 291 F HN 0.153 nan 8.300 nan 0.000 0.478 292 H N 0.058 119.118 119.070 -0.016 0.000 2.352 292 H HA -0.096 4.463 4.556 0.006 0.000 0.299 292 H C 2.400 177.574 175.328 -0.257 0.000 1.097 292 H CA 1.390 57.334 56.048 -0.172 0.000 1.311 292 H CB -1.103 28.581 29.762 -0.131 0.000 1.377 292 H HN 0.433 nan 8.280 nan 0.000 0.504 293 A N 1.653 124.387 122.820 -0.143 0.000 1.892 293 A HA -0.243 4.080 4.320 0.005 0.000 0.218 293 A C 2.563 180.079 177.584 -0.112 0.000 1.188 293 A CA 1.763 53.722 52.037 -0.131 0.000 0.631 293 A CB -0.543 18.267 19.000 -0.315 0.000 0.822 293 A HN 0.331 nan 8.150 nan 0.000 0.447 294 R N -0.639 119.759 120.500 -0.170 0.000 2.082 294 R HA -0.133 4.210 4.340 0.005 0.000 0.234 294 R C 1.850 178.055 176.300 -0.159 0.000 1.136 294 R CA 1.551 57.565 56.100 -0.144 0.000 0.935 294 R CB -0.464 29.731 30.300 -0.175 0.000 0.842 294 R HN 0.518 nan 8.270 nan 0.000 0.430 295 N N 0.718 119.260 118.700 -0.264 0.000 2.443 295 N HA -0.118 4.625 4.740 0.005 0.000 0.184 295 N C 1.342 176.793 175.510 -0.099 0.000 1.037 295 N CA 0.987 53.907 53.050 -0.217 0.000 0.896 295 N CB 0.047 38.333 38.487 -0.336 0.000 0.959 295 N HN 0.258 nan 8.380 nan 0.000 0.442 296 L N -0.724 120.450 121.223 -0.081 0.000 2.628 296 L HA 0.233 4.576 4.340 0.005 0.000 0.229 296 L C 0.986 177.841 176.870 -0.025 0.000 1.137 296 L CA -0.111 54.704 54.840 -0.042 0.000 0.909 296 L CB -0.085 41.945 42.059 -0.048 0.000 1.137 296 L HN 0.075 nan 8.230 nan 0.000 0.470 297 G N 0.543 109.327 108.800 -0.027 0.000 2.198 297 G HA2 -0.285 3.678 3.960 0.005 0.000 0.260 297 G HA3 -0.285 3.678 3.960 0.005 0.000 0.260 297 G C 0.686 175.597 174.900 0.019 0.000 1.025 297 G CA 0.345 45.441 45.100 -0.006 0.000 0.769 297 G HN 0.371 nan 8.290 nan 0.000 0.507 298 L N -0.750 120.493 121.223 0.033 0.000 2.477 298 L HA 0.425 4.768 4.340 0.005 0.000 0.220 298 L C 1.625 178.564 176.870 0.115 0.000 1.106 298 L CA 1.076 55.965 54.840 0.081 0.000 0.851 298 L CB -0.212 41.925 42.059 0.131 0.000 0.994 298 L HN 0.657 nan 8.230 nan 0.000 0.462 299 I N 0.000 120.622 120.570 0.087 0.000 2.984 299 I HA 0.000 4.173 4.170 0.005 0.000 0.288 299 I CA 0.000 61.361 61.300 0.101 0.000 1.566 299 I CB 0.000 38.102 38.000 0.169 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494