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 2a14_1_A DATA FIRST_RESID 5 DATA SEQUENCE FTGGDEYQKH FLPRDYLATY YSFDGSPSPE AEMLKFNLEC LHKTFGPGGL DATA SEQUENCE QGDTLIDIGS GPTIYQVLAA CDSFQDITLS DFTDRNREEL EKWLKKEPGA DATA SEQUENCE YDWTPAVKFA CELEGNSGRW EEKEEKLRAA VKRVLKCDVH LGNPLAPAVL DATA SEQUENCE PLADCVLTLL AMECACCSLD AYRAALCNLA SLLKPGGHLV TTVTLRLPSY DATA SEQUENCE MVGKREFSCV ALEKGEVEQA VLDAGFDIEQ LLHSPQSYSV TNAANNGVCC DATA SEQUENCE IVARKKP 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.849 175.800 0.082 0.000 0.967 5 F CA 0.000 58.039 58.000 0.064 0.000 1.383 5 F CB 0.000 39.044 39.000 0.073 0.000 1.145 6 T N 2.485 116.999 114.554 -0.067 0.000 2.761 6 T HA 0.562 4.912 4.350 0.001 0.000 0.287 6 T C 0.548 175.475 174.700 0.379 0.000 0.931 6 T CA 0.191 62.338 62.100 0.079 0.000 1.164 6 T CB 0.728 69.555 68.868 -0.068 0.000 0.876 6 T HN 0.835 nan 8.240 nan 0.000 0.534 7 G N 1.942 110.943 108.800 0.335 0.000 2.702 7 G HA2 0.565 4.526 3.960 0.001 0.000 0.254 7 G HA3 0.565 4.526 3.960 0.001 0.000 0.254 7 G C 1.101 176.198 174.900 0.328 0.000 1.380 7 G CA -0.542 44.754 45.100 0.326 0.000 1.042 7 G HN 0.797 nan 8.290 nan 0.000 0.557 8 G N -0.268 108.615 108.800 0.138 0.000 2.440 8 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 8 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 8 G C 1.262 176.416 174.900 0.424 0.000 1.154 8 G CA 1.582 46.729 45.100 0.078 0.000 0.767 8 G HN 0.470 nan 8.290 nan 0.000 0.552 9 D N 0.182 120.769 120.400 0.311 0.000 2.149 9 D HA -0.076 4.565 4.640 0.001 0.000 0.198 9 D C 2.315 178.770 176.300 0.259 0.000 0.990 9 D CA 1.286 55.441 54.000 0.258 0.000 0.839 9 D CB -0.188 40.715 40.800 0.172 0.000 0.948 9 D HN 0.410 nan 8.370 nan 0.000 0.460 10 E N -0.442 119.926 120.200 0.281 0.000 2.072 10 E HA -0.170 4.180 4.350 0.001 0.000 0.191 10 E C 1.856 178.692 176.600 0.393 0.000 0.985 10 E CA 1.043 57.610 56.400 0.279 0.000 0.801 10 E CB -0.336 29.450 29.700 0.143 0.000 0.750 10 E HN 0.381 nan 8.360 nan 0.000 0.452 11 Y N 0.168 120.745 120.300 0.462 0.000 2.114 11 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 11 Y C 2.555 178.673 175.900 0.362 0.000 1.143 11 Y CA 1.767 60.122 58.100 0.426 0.000 1.135 11 Y CB -0.483 38.092 38.460 0.192 0.000 0.980 11 Y HN 0.127 nan 8.280 nan 0.000 0.499 12 Q N 0.529 120.617 119.800 0.481 0.000 2.096 12 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 12 Q C 2.105 178.201 176.000 0.160 0.000 0.982 12 Q CA 1.916 57.893 55.803 0.291 0.000 0.850 12 Q CB -0.152 28.726 28.738 0.234 0.000 0.901 12 Q HN 0.240 nan 8.270 nan 0.000 0.422 13 K N -1.691 118.757 120.400 0.080 0.000 2.137 13 K HA -0.035 4.286 4.320 0.001 0.000 0.202 13 K C 0.786 177.252 176.600 -0.223 0.000 1.052 13 K CA 1.442 57.621 56.287 -0.181 0.000 0.961 13 K CB 0.032 32.273 32.500 -0.432 0.000 0.741 13 K HN 0.411 nan 8.250 nan 0.000 0.452 14 H N -2.777 116.424 119.070 0.218 0.000 3.360 14 H HA 0.216 4.772 4.556 0.001 0.000 0.262 14 H C -0.924 174.605 175.328 0.335 0.000 1.149 14 H CA -0.583 55.587 56.048 0.204 0.000 1.181 14 H CB 0.539 30.352 29.762 0.086 0.000 1.564 14 H HN -0.013 nan 8.280 nan 0.000 0.565 15 F N 2.921 123.071 119.950 0.332 0.000 2.466 15 F HA 0.238 4.765 4.527 0.000 0.000 0.363 15 F C -0.620 175.260 175.800 0.135 0.000 1.109 15 F CA -0.433 57.656 58.000 0.148 0.000 1.161 15 F CB 0.290 39.275 39.000 -0.026 0.000 1.117 15 F HN -0.047 nan 8.300 nan 0.000 0.539 16 L N 9.742 130.880 121.223 -0.141 0.000 2.277 16 L HA 0.292 4.633 4.340 0.001 0.000 0.284 16 L C -1.466 175.350 176.870 -0.090 0.000 1.028 16 L CA -1.805 53.021 54.840 -0.024 0.000 0.835 16 L CB 1.325 43.381 42.059 -0.005 0.000 1.215 16 L HN 0.489 nan 8.230 nan 0.000 0.425 17 P HA -0.163 nan 4.420 nan 0.000 0.216 17 P C 1.271 178.643 177.300 0.121 0.000 1.150 17 P CA 1.102 64.327 63.100 0.209 0.000 0.837 17 P CB 0.186 32.035 31.700 0.248 0.000 0.786 18 R N -0.006 120.534 120.500 0.066 0.000 2.092 18 R HA -0.089 4.252 4.340 0.001 0.000 0.231 18 R C 1.733 178.029 176.300 -0.007 0.000 1.119 18 R CA 1.250 57.365 56.100 0.026 0.000 0.970 18 R CB -1.121 29.210 30.300 0.052 0.000 0.864 18 R HN 0.250 nan 8.270 nan 0.000 0.440 19 D N -0.343 120.045 120.400 -0.020 0.000 2.123 19 D HA -0.152 4.488 4.640 0.001 0.000 0.200 19 D C 1.700 177.972 176.300 -0.047 0.000 0.976 19 D CA 0.859 54.826 54.000 -0.055 0.000 0.831 19 D CB -0.378 40.377 40.800 -0.075 0.000 0.974 19 D HN 0.176 nan 8.370 nan 0.000 0.469 20 Y N 1.381 121.593 120.300 -0.147 0.000 2.145 20 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 20 Y C 2.085 178.062 175.900 0.128 0.000 1.145 20 Y CA 1.380 59.489 58.100 0.014 0.000 1.148 20 Y CB -0.405 38.080 38.460 0.042 0.000 0.981 20 Y HN -0.085 nan 8.280 nan 0.000 0.507 21 L N -0.479 120.770 121.223 0.044 0.000 2.083 21 L HA -0.207 4.134 4.340 0.001 0.000 0.209 21 L C 2.736 179.494 176.870 -0.187 0.000 1.083 21 L CA 1.160 55.911 54.840 -0.147 0.000 0.752 21 L CB -0.954 40.749 42.059 -0.595 0.000 0.899 21 L HN 0.309 nan 8.230 nan 0.000 0.433 22 A N -0.648 122.083 122.820 -0.149 0.000 1.969 22 A HA -0.153 4.168 4.320 0.001 0.000 0.218 22 A C 2.357 179.786 177.584 -0.258 0.000 1.169 22 A CA 2.122 54.076 52.037 -0.138 0.000 0.635 22 A CB -0.692 18.254 19.000 -0.090 0.000 0.810 22 A HN 0.379 nan 8.150 nan 0.000 0.445 23 T N -1.739 112.590 114.554 -0.376 0.000 2.809 23 T HA -0.033 4.317 4.350 0.001 0.000 0.260 23 T C 1.428 175.589 174.700 -0.897 0.000 1.039 23 T CA 1.655 63.356 62.100 -0.664 0.000 1.141 23 T CB -0.300 68.063 68.868 -0.842 0.000 0.869 23 T HN 0.592 nan 8.240 nan 0.000 0.437 24 Y N -1.379 118.573 120.300 -0.579 0.000 2.462 24 Y HA 0.328 4.878 4.550 0.000 0.000 0.253 24 Y C 0.227 175.444 175.900 -1.139 0.000 1.095 24 Y CA -0.487 57.079 58.100 -0.890 0.000 1.283 24 Y CB 0.543 38.272 38.460 -1.218 0.000 1.138 24 Y HN 0.192 nan 8.280 nan 0.000 0.522 25 Y N -1.087 119.008 120.300 -0.341 0.000 2.614 25 Y HA 0.206 4.757 4.550 0.001 0.000 0.296 25 Y C 1.540 177.041 175.900 -0.664 0.000 0.942 25 Y CA -0.755 57.001 58.100 -0.574 0.000 1.111 25 Y CB 0.075 38.267 38.460 -0.447 0.000 1.182 25 Y HN 0.010 nan 8.280 nan 0.000 0.624 26 S N -0.898 114.574 115.700 -0.381 0.000 2.423 26 S HA -0.168 4.302 4.470 0.001 0.000 0.231 26 S C 0.651 175.202 174.600 -0.081 0.000 1.014 26 S CA 0.337 58.435 58.200 -0.170 0.000 0.965 26 S CB -0.725 62.384 63.200 -0.152 0.000 0.785 26 S HN 0.369 nan 8.310 nan 0.000 0.495 27 F N 2.515 122.448 119.950 -0.028 0.000 3.004 27 F HA -0.150 4.378 4.527 0.002 0.000 0.264 27 F C 0.693 176.452 175.800 -0.069 0.000 0.979 27 F CA 0.494 58.456 58.000 -0.063 0.000 0.896 27 F CB -2.507 36.425 39.000 -0.113 0.000 0.813 27 F HN 0.505 nan 8.300 nan 0.000 0.804 28 D N -0.640 119.785 120.400 0.042 0.000 2.340 28 D HA 0.256 4.896 4.640 0.001 0.000 0.220 28 D C 1.961 178.269 176.300 0.013 0.000 1.039 28 D CA 0.864 54.872 54.000 0.013 0.000 0.866 28 D CB -0.139 40.645 40.800 -0.026 0.000 0.913 28 D HN 0.668 nan 8.370 nan 0.000 0.523 29 G N 0.231 109.052 108.800 0.035 0.000 2.184 29 G HA2 -0.310 3.651 3.960 0.001 0.000 0.264 29 G HA3 -0.310 3.651 3.960 0.001 0.000 0.264 29 G C 0.432 175.335 174.900 0.005 0.000 0.975 29 G CA 0.704 45.818 45.100 0.024 0.000 0.642 29 G HN 0.890 nan 8.290 nan 0.000 0.536 30 S N 0.353 116.047 115.700 -0.010 0.000 2.632 30 S HA 0.693 5.163 4.470 0.001 0.000 0.271 30 S C -2.116 172.469 174.600 -0.025 0.000 1.260 30 S CA -0.978 57.210 58.200 -0.020 0.000 1.010 30 S CB 1.688 64.870 63.200 -0.031 0.000 0.965 30 S HN 0.157 nan 8.310 nan 0.000 0.534 31 P HA 0.342 nan 4.420 nan 0.000 0.271 31 P C -0.820 176.456 177.300 -0.040 0.000 1.233 31 P CA -0.065 63.019 63.100 -0.028 0.000 0.764 31 P CB 0.738 32.426 31.700 -0.020 0.000 0.825 32 S N 2.869 118.538 115.700 -0.052 0.000 2.547 32 S HA 0.557 5.027 4.470 0.001 0.000 0.270 32 S C -2.475 172.086 174.600 -0.065 0.000 1.150 32 S CA -1.349 56.815 58.200 -0.060 0.000 0.850 32 S CB 1.734 64.889 63.200 -0.075 0.000 1.118 32 S HN 0.003 nan 8.310 nan 0.000 0.461 33 P HA 0.026 nan 4.420 nan 0.000 0.217 33 P C 0.970 178.231 177.300 -0.064 0.000 1.150 33 P CA 1.205 64.267 63.100 -0.063 0.000 0.832 33 P CB 0.044 31.724 31.700 -0.033 0.000 0.787 34 E N 0.097 120.289 120.200 -0.014 0.000 2.077 34 E HA -0.135 4.215 4.350 0.001 0.000 0.193 34 E C 2.198 178.731 176.600 -0.111 0.000 0.989 34 E CA 1.624 58.031 56.400 0.011 0.000 0.800 34 E CB -1.308 28.340 29.700 -0.086 0.000 0.746 34 E HN 0.147 nan 8.360 nan 0.000 0.452 35 A N 1.135 123.877 122.820 -0.131 0.000 1.933 35 A HA -0.207 4.113 4.320 0.001 0.000 0.218 35 A C 1.935 179.438 177.584 -0.135 0.000 1.175 35 A CA 1.471 53.424 52.037 -0.140 0.000 0.628 35 A CB -0.374 18.560 19.000 -0.111 0.000 0.814 35 A HN 0.075 nan 8.150 nan 0.000 0.444 36 E N -1.025 119.107 120.200 -0.114 0.000 2.150 36 E HA -0.183 4.168 4.350 0.001 0.000 0.193 36 E C 1.864 178.414 176.600 -0.083 0.000 0.985 36 E CA 1.391 57.732 56.400 -0.097 0.000 0.814 36 E CB -0.407 29.238 29.700 -0.092 0.000 0.752 36 E HN 0.627 nan 8.360 nan 0.000 0.466 37 M N 0.664 120.182 119.600 -0.138 0.000 2.099 37 M HA -0.104 4.377 4.480 0.001 0.000 0.262 37 M C 2.080 178.380 176.300 0.000 0.000 1.067 37 M CA 0.908 56.125 55.300 -0.138 0.000 1.124 37 M CB -0.444 31.934 32.600 -0.371 0.000 1.353 37 M HN 0.150 nan 8.290 nan 0.000 0.410 38 L N 0.276 121.462 121.223 -0.062 0.000 2.012 38 L HA -0.225 4.116 4.340 0.001 0.000 0.210 38 L C 2.030 178.865 176.870 -0.058 0.000 1.073 38 L CA 2.037 56.826 54.840 -0.086 0.000 0.748 38 L CB -0.854 41.149 42.059 -0.095 0.000 0.891 38 L HN 0.315 nan 8.230 nan 0.000 0.431 39 K N -1.343 118.978 120.400 -0.132 0.000 2.032 39 K HA -0.231 4.090 4.320 0.001 0.000 0.209 39 K C 2.105 178.757 176.600 0.088 0.000 1.048 39 K CA 1.853 58.022 56.287 -0.198 0.000 0.927 39 K CB -0.559 31.764 32.500 -0.296 0.000 0.712 39 K HN 0.334 nan 8.250 nan 0.000 0.441 40 F N 2.878 122.819 119.950 -0.015 0.000 2.095 40 F HA -0.253 4.275 4.527 0.001 0.000 0.298 40 F C 1.832 177.682 175.800 0.084 0.000 1.104 40 F CA 1.549 59.565 58.000 0.026 0.000 1.232 40 F CB -0.324 38.652 39.000 -0.041 0.000 0.987 40 F HN 0.034 nan 8.300 nan 0.000 0.475 41 N N 0.872 119.575 118.700 0.006 0.000 2.120 41 N HA -0.165 4.575 4.740 0.001 0.000 0.188 41 N C 2.093 177.647 175.510 0.073 0.000 1.024 41 N CA 1.705 54.752 53.050 -0.006 0.000 0.852 41 N CB -0.601 38.050 38.487 0.274 0.000 1.003 41 N HN 0.374 nan 8.380 nan 0.000 0.424 42 L N 1.352 122.685 121.223 0.184 0.000 2.083 42 L HA -0.154 4.187 4.340 0.001 0.000 0.209 42 L C 2.177 179.192 176.870 0.242 0.000 1.083 42 L CA 1.183 56.197 54.840 0.290 0.000 0.752 42 L CB -0.349 41.969 42.059 0.432 0.000 0.899 42 L HN 0.191 nan 8.230 nan 0.000 0.433 43 E N -0.688 119.624 120.200 0.187 0.000 2.051 43 E HA -0.231 4.119 4.350 0.001 0.000 0.192 43 E C 2.340 178.945 176.600 0.008 0.000 0.991 43 E CA 1.689 58.163 56.400 0.125 0.000 0.799 43 E CB -0.214 29.552 29.700 0.110 0.000 0.748 43 E HN 0.515 nan 8.360 nan 0.000 0.449 44 C N 0.661 119.842 119.300 -0.197 0.000 2.413 44 C HA -0.135 4.326 4.460 0.001 0.000 0.276 44 C C 2.604 177.537 174.990 -0.095 0.000 1.248 44 C CA 0.569 59.446 59.018 -0.235 0.000 1.742 44 C CB -0.919 26.555 27.740 -0.443 0.000 2.017 44 C HN 0.385 nan 8.230 nan 0.000 0.481 45 L N -0.246 120.987 121.223 0.016 0.000 2.093 45 L HA -0.142 4.199 4.340 0.001 0.000 0.208 45 L C 2.581 179.572 176.870 0.201 0.000 1.085 45 L CA 1.734 56.664 54.840 0.149 0.000 0.755 45 L CB -0.840 41.371 42.059 0.254 0.000 0.904 45 L HN 0.465 nan 8.230 nan 0.000 0.435 46 H N 0.661 119.789 119.070 0.096 0.000 2.353 46 H HA -0.144 4.412 4.556 0.000 0.000 0.300 46 H C 2.181 177.529 175.328 0.033 0.000 1.090 46 H CA 1.694 57.793 56.048 0.084 0.000 1.327 46 H CB 0.144 29.939 29.762 0.054 0.000 1.383 46 H HN 0.115 nan 8.280 nan 0.000 0.508 47 K N -0.805 119.505 120.400 -0.150 0.000 2.057 47 K HA -0.096 4.225 4.320 0.001 0.000 0.207 47 K C 2.171 178.628 176.600 -0.239 0.000 1.049 47 K CA 1.803 57.959 56.287 -0.218 0.000 0.931 47 K CB -0.037 32.395 32.500 -0.114 0.000 0.714 47 K HN 0.291 nan 8.250 nan 0.000 0.440 48 T N 0.209 114.604 114.554 -0.265 0.000 2.812 48 T HA -0.052 4.298 4.350 0.001 0.000 0.264 48 T C 1.149 175.545 174.700 -0.507 0.000 1.042 48 T CA 1.167 62.986 62.100 -0.468 0.000 1.140 48 T CB -0.068 68.375 68.868 -0.708 0.000 0.870 48 T HN 0.074 nan 8.240 nan 0.000 0.445 49 F N 0.495 120.418 119.950 -0.045 0.000 2.706 49 F HA 0.445 4.972 4.527 0.000 0.000 0.308 49 F C 1.678 177.467 175.800 -0.019 0.000 1.095 49 F CA -1.122 56.892 58.000 0.023 0.000 1.244 49 F CB -0.333 38.712 39.000 0.075 0.000 1.063 49 F HN 0.096 nan 8.300 nan 0.000 0.582 50 G N 0.388 109.193 108.800 0.008 0.000 2.535 50 G HA2 0.319 4.279 3.960 0.001 0.000 0.282 50 G HA3 0.319 4.279 3.960 0.001 0.000 0.282 50 G C -2.393 172.462 174.900 -0.074 0.000 1.350 50 G CA -1.184 43.868 45.100 -0.080 0.000 1.039 50 G HN -0.169 nan 8.290 nan 0.000 0.509 51 P HA 0.136 nan 4.420 nan 0.000 0.259 51 P C 0.861 178.123 177.300 -0.063 0.000 1.163 51 P CA 1.788 64.866 63.100 -0.035 0.000 0.760 51 P CB 0.579 32.274 31.700 -0.007 0.000 0.762 52 G N 1.889 110.661 108.800 -0.048 0.000 2.179 52 G HA2 -0.177 3.783 3.960 0.001 0.000 0.260 52 G HA3 -0.177 3.783 3.960 0.001 0.000 0.260 52 G C 0.643 175.501 174.900 -0.071 0.000 0.977 52 G CA 0.013 45.081 45.100 -0.053 0.000 0.641 52 G HN 0.878 nan 8.290 nan 0.000 0.533 53 G N -0.728 108.025 108.800 -0.078 0.000 2.695 53 G HA2 0.663 4.623 3.960 0.001 0.000 0.213 53 G HA3 0.663 4.623 3.960 0.001 0.000 0.213 53 G C 0.372 175.225 174.900 -0.079 0.000 1.406 53 G CA -0.781 44.257 45.100 -0.104 0.000 1.049 53 G HN 0.644 nan 8.290 nan 0.000 0.573 54 L N 0.624 121.802 121.223 -0.075 0.000 2.439 54 L HA 0.378 4.718 4.340 0.001 0.000 0.269 54 L C 0.315 177.245 176.870 0.100 0.000 1.179 54 L CA -0.078 54.773 54.840 0.020 0.000 0.828 54 L CB 0.794 42.902 42.059 0.082 0.000 1.106 54 L HN 0.698 nan 8.230 nan 0.000 0.467 55 Q N 1.659 121.390 119.800 -0.115 0.000 2.482 55 Q HA 0.847 5.188 4.340 0.001 0.000 0.286 55 Q C -0.784 174.781 176.000 -0.726 0.000 1.007 55 Q CA -0.961 54.494 55.803 -0.580 0.000 0.801 55 Q CB 2.791 31.342 28.738 -0.312 0.000 1.455 55 Q HN 0.709 nan 8.270 nan 0.000 0.398 56 G N 0.409 108.520 108.800 -1.150 0.000 2.341 56 G HA2 0.226 4.186 3.960 0.001 0.000 0.299 56 G HA3 0.226 4.186 3.960 0.001 0.000 0.299 56 G C -1.054 173.658 174.900 -0.313 0.000 1.274 56 G CA -0.278 44.521 45.100 -0.502 0.000 0.853 56 G HN 0.493 nan 8.290 nan 0.000 0.493 57 D N -0.209 120.197 120.400 0.010 0.000 2.269 57 D HA 0.171 4.812 4.640 0.001 0.000 0.220 57 D C 1.341 177.751 176.300 0.184 0.000 0.962 57 D CA 1.891 55.928 54.000 0.062 0.000 0.884 57 D CB 0.343 41.170 40.800 0.046 0.000 1.023 57 D HN 0.614 nan 8.370 nan 0.000 0.484 58 T N -0.769 113.950 114.554 0.276 0.000 2.861 58 T HA 0.669 5.019 4.350 0.001 0.000 0.287 58 T C -0.554 174.258 174.700 0.186 0.000 1.003 58 T CA -0.885 61.338 62.100 0.205 0.000 0.977 58 T CB 2.222 71.150 68.868 0.101 0.000 0.996 58 T HN -0.002 nan 8.240 nan 0.000 0.448 59 L N 2.932 124.161 121.223 0.011 0.000 2.401 59 L HA 0.782 5.123 4.340 0.001 0.000 0.266 59 L C -1.666 175.118 176.870 -0.143 0.000 0.991 59 L CA -1.301 53.407 54.840 -0.221 0.000 0.818 59 L CB 1.573 43.299 42.059 -0.555 0.000 1.321 59 L HN 0.789 nan 8.230 nan 0.000 0.413 60 I N 3.501 123.990 120.570 -0.135 0.000 2.410 60 I HA 0.294 4.465 4.170 0.001 0.000 0.286 60 I C -1.115 174.929 176.117 -0.121 0.000 1.009 60 I CA -0.496 60.743 61.300 -0.102 0.000 1.111 60 I CB 1.771 39.733 38.000 -0.062 0.000 1.262 60 I HN 0.541 nan 8.210 nan 0.000 0.443 61 D N 7.324 127.643 120.400 -0.135 0.000 2.249 61 D HA 0.393 5.034 4.640 0.001 0.000 0.246 61 D C -0.729 175.501 176.300 -0.118 0.000 1.114 61 D CA -0.117 53.797 54.000 -0.143 0.000 0.854 61 D CB 1.062 41.752 40.800 -0.183 0.000 1.132 61 D HN 0.156 nan 8.370 nan 0.000 0.461 62 I N 3.047 123.552 120.570 -0.109 0.000 2.378 62 I HA 0.363 4.534 4.170 0.001 0.000 0.291 62 I C 1.157 177.205 176.117 -0.115 0.000 0.992 62 I CA -0.550 60.689 61.300 -0.101 0.000 1.154 62 I CB 0.958 38.905 38.000 -0.089 0.000 1.315 62 I HN 0.779 nan 8.210 nan 0.000 0.448 63 G N 4.421 113.147 108.800 -0.123 0.000 2.272 63 G HA2 -0.260 3.701 3.960 0.001 0.000 0.280 63 G HA3 -0.260 3.701 3.960 0.001 0.000 0.280 63 G C 0.872 175.679 174.900 -0.155 0.000 1.067 63 G CA 0.513 45.522 45.100 -0.153 0.000 0.902 63 G HN 0.625 nan 8.290 nan 0.000 0.500 64 S N -0.344 115.268 115.700 -0.147 0.000 2.419 64 S HA 0.216 4.686 4.470 0.001 0.000 0.235 64 S C 2.449 176.967 174.600 -0.137 0.000 1.019 64 S CA 1.451 59.554 58.200 -0.160 0.000 0.982 64 S CB -0.412 62.694 63.200 -0.157 0.000 0.789 64 S HN 2.409 nan 8.310 nan 0.000 0.490 65 G N 2.004 110.715 108.800 -0.149 0.000 2.578 65 G HA2 -0.266 3.694 3.960 0.001 0.000 0.275 65 G HA3 -0.266 3.694 3.960 0.001 0.000 0.275 65 G C -2.315 172.577 174.900 -0.013 0.000 1.271 65 G CA 0.114 45.133 45.100 -0.136 0.000 0.941 65 G HN 0.339 nan 8.290 nan 0.000 0.564 66 P HA 0.212 nan 4.420 nan 0.000 0.254 66 P C 0.467 177.883 177.300 0.193 0.000 1.494 66 P CA 1.173 64.378 63.100 0.176 0.000 0.961 66 P CB -0.141 31.718 31.700 0.266 0.000 1.493 67 T N -1.763 112.810 114.554 0.033 0.000 2.918 67 T HA 0.550 4.900 4.350 0.001 0.000 0.286 67 T C 0.712 175.016 174.700 -0.661 0.000 1.026 67 T CA -0.703 61.269 62.100 -0.213 0.000 1.031 67 T CB 1.270 70.065 68.868 -0.122 0.000 1.046 67 T HN -0.084 nan 8.240 nan 0.000 0.479 68 I N -0.834 118.961 120.570 -1.291 0.000 4.240 68 I HA 0.274 4.444 4.170 0.001 0.000 0.331 68 I C 1.465 176.981 176.117 -1.000 0.000 1.381 68 I CA -0.574 60.036 61.300 -1.150 0.000 1.136 68 I CB -0.937 36.195 38.000 -1.447 0.000 1.137 68 I HN 0.755 nan 8.210 nan 0.000 0.411 69 Y N 2.473 122.166 120.300 -1.012 0.000 2.274 69 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 69 Y C 2.251 178.005 175.900 -0.243 0.000 1.145 69 Y CA 1.578 59.392 58.100 -0.477 0.000 1.203 69 Y CB -1.153 37.182 38.460 -0.208 0.000 0.984 69 Y HN 0.416 nan 8.280 nan 0.000 0.533 70 Q N 1.799 120.890 119.800 -1.180 0.000 2.437 70 Q HA -0.044 4.296 4.340 0.001 0.000 0.210 70 Q C 1.195 176.967 176.000 -0.379 0.000 0.972 70 Q CA 1.731 57.080 55.803 -0.757 0.000 0.903 70 Q CB -0.590 27.666 28.738 -0.803 0.000 0.967 70 Q HN 0.650 nan 8.270 nan 0.000 0.486 71 V N -3.204 116.482 119.914 -0.380 0.000 3.276 71 V HA 0.197 4.318 4.120 0.001 0.000 0.319 71 V C 1.803 177.775 176.094 -0.202 0.000 1.427 71 V CA -0.243 61.868 62.300 -0.316 0.000 1.102 71 V CB -0.560 31.076 31.823 -0.313 0.000 1.020 71 V HN 0.037 nan 8.190 nan 0.000 0.456 72 L N 1.087 122.236 121.223 -0.123 0.000 2.056 72 L HA -0.004 4.336 4.340 0.001 0.000 0.207 72 L C 2.880 179.770 176.870 0.034 0.000 1.078 72 L CA 2.027 56.860 54.840 -0.011 0.000 0.749 72 L CB -0.517 41.580 42.059 0.063 0.000 0.901 72 L HN 0.456 nan 8.230 nan 0.000 0.433 73 A N -0.316 122.541 122.820 0.061 0.000 1.930 73 A HA -0.022 4.298 4.320 0.001 0.000 0.215 73 A C 2.506 180.109 177.584 0.031 0.000 1.176 73 A CA 1.244 53.364 52.037 0.138 0.000 0.632 73 A CB -0.618 18.554 19.000 0.287 0.000 0.819 73 A HN 0.356 nan 8.150 nan 0.000 0.445 74 A N -0.044 122.623 122.820 -0.254 0.000 1.978 74 A HA -0.229 4.091 4.320 0.001 0.000 0.220 74 A C 2.327 179.812 177.584 -0.165 0.000 1.170 74 A CA 1.833 53.506 52.037 -0.608 0.000 0.636 74 A CB -1.601 16.764 19.000 -1.058 0.000 0.810 74 A HN 1.269 nan 8.150 nan 0.000 0.448 75 C N -1.367 117.877 119.300 -0.093 0.000 2.449 75 C HA 0.009 4.470 4.460 0.001 0.000 0.283 75 C C 1.576 176.581 174.990 0.025 0.000 1.453 75 C CA 0.724 59.733 59.018 -0.014 0.000 1.779 75 C CB -1.105 26.635 27.740 -0.000 0.000 1.779 75 C HN 0.517 nan 8.230 nan 0.000 0.546 76 D N 1.452 121.876 120.400 0.039 0.000 2.277 76 D HA -0.017 4.623 4.640 0.001 0.000 0.208 76 D C 2.234 178.551 176.300 0.028 0.000 0.962 76 D CA 1.808 55.835 54.000 0.045 0.000 0.865 76 D CB 0.084 40.926 40.800 0.070 0.000 0.939 76 D HN 0.800 nan 8.370 nan 0.000 0.510 77 S N -1.526 114.204 115.700 0.049 0.000 2.632 77 S HA 0.211 4.682 4.470 0.001 0.000 0.237 77 S C 0.187 174.594 174.600 -0.322 0.000 1.037 77 S CA -0.594 57.569 58.200 -0.061 0.000 1.009 77 S CB 0.337 63.568 63.200 0.053 0.000 0.974 77 S HN -0.045 nan 8.310 nan 0.000 0.544 78 F N 2.841 122.761 119.950 -0.050 0.000 2.553 78 F HA 0.414 4.942 4.527 0.001 0.000 0.335 78 F C 0.889 176.657 175.800 -0.053 0.000 1.148 78 F CA -0.996 56.973 58.000 -0.051 0.000 0.963 78 F CB 2.211 41.156 39.000 -0.092 0.000 1.217 78 F HN -0.024 nan 8.300 nan 0.000 0.441 79 Q N -0.264 119.584 119.800 0.081 0.000 2.311 79 Q HA 0.014 4.355 4.340 0.001 0.000 0.203 79 Q C -0.152 175.877 176.000 0.050 0.000 0.954 79 Q CA 1.085 56.915 55.803 0.044 0.000 0.885 79 Q CB 0.283 29.029 28.738 0.013 0.000 0.963 79 Q HN 0.368 nan 8.270 nan 0.000 0.471 80 D N 0.494 120.938 120.400 0.073 0.000 2.453 80 D HA 0.345 4.986 4.640 0.001 0.000 0.238 80 D C -1.173 175.150 176.300 0.039 0.000 1.088 80 D CA -0.557 53.471 54.000 0.048 0.000 0.854 80 D CB 0.633 41.459 40.800 0.044 0.000 1.076 80 D HN 0.210 nan 8.370 nan 0.000 0.533 81 I N 2.423 122.996 120.570 0.004 0.000 2.404 81 I HA 0.231 4.401 4.170 0.001 0.000 0.293 81 I C 0.272 176.365 176.117 -0.041 0.000 0.992 81 I CA -0.538 60.737 61.300 -0.041 0.000 1.149 81 I CB 2.190 40.146 38.000 -0.073 0.000 1.315 81 I HN 0.127 nan 8.210 nan 0.000 0.446 82 T N 6.968 121.486 114.554 -0.059 0.000 2.794 82 T HA 0.588 4.939 4.350 0.001 0.000 0.280 82 T C -0.180 174.474 174.700 -0.078 0.000 0.987 82 T CA -0.462 61.607 62.100 -0.053 0.000 0.993 82 T CB 0.970 69.811 68.868 -0.045 0.000 0.939 82 T HN 0.258 nan 8.240 nan 0.000 0.449 83 L N 2.843 124.025 121.223 -0.068 0.000 2.334 83 L HA 0.806 5.146 4.340 0.001 0.000 0.272 83 L C 0.234 177.061 176.870 -0.071 0.000 1.020 83 L CA -0.800 53.987 54.840 -0.087 0.000 0.812 83 L CB 1.770 43.777 42.059 -0.088 0.000 1.264 83 L HN 0.765 nan 8.230 nan 0.000 0.439 84 S N -0.029 115.622 115.700 -0.082 0.000 2.533 84 S HA 0.680 5.150 4.470 0.001 0.000 0.271 84 S C -1.466 173.086 174.600 -0.081 0.000 1.143 84 S CA -0.894 57.264 58.200 -0.071 0.000 0.891 84 S CB 2.624 65.786 63.200 -0.064 0.000 1.105 84 S HN 0.674 nan 8.310 nan 0.000 0.468 85 D N -0.174 120.183 120.400 -0.072 0.000 2.655 85 D HA 0.473 5.113 4.640 0.001 0.000 0.229 85 D C 0.021 176.294 176.300 -0.045 0.000 1.229 85 D CA -0.693 53.262 54.000 -0.076 0.000 0.807 85 D CB 1.312 42.051 40.800 -0.100 0.000 1.514 85 D HN 0.367 nan 8.370 nan 0.000 0.444 86 F N 0.969 120.807 119.950 -0.187 0.000 2.234 86 F HA 0.122 4.649 4.527 0.001 0.000 0.299 86 F C 0.763 176.500 175.800 -0.105 0.000 1.087 86 F CA 0.937 58.846 58.000 -0.151 0.000 1.340 86 F CB 0.351 39.224 39.000 -0.211 0.000 1.031 86 F HN 0.210 nan 8.300 nan 0.000 0.500 87 T N 1.661 116.226 114.554 0.018 0.000 2.744 87 T HA 0.066 4.416 4.350 0.001 0.000 0.291 87 T C 0.498 175.193 174.700 -0.008 0.000 0.957 87 T CA -0.480 61.645 62.100 0.041 0.000 1.002 87 T CB 1.139 70.036 68.868 0.049 0.000 0.919 87 T HN 0.067 nan 8.240 nan 0.000 0.468 88 D N 2.758 123.146 120.400 -0.019 0.000 2.104 88 D HA -0.107 4.534 4.640 0.001 0.000 0.194 88 D C 2.135 178.460 176.300 0.041 0.000 0.994 88 D CA 1.291 55.284 54.000 -0.012 0.000 0.830 88 D CB 0.041 40.832 40.800 -0.016 0.000 0.959 88 D HN 0.453 nan 8.370 nan 0.000 0.452 89 R N 0.295 120.847 120.500 0.087 0.000 2.105 89 R HA -0.092 4.249 4.340 0.001 0.000 0.239 89 R C 1.876 178.256 176.300 0.133 0.000 1.135 89 R CA 0.935 57.108 56.100 0.121 0.000 0.967 89 R CB -0.151 30.250 30.300 0.168 0.000 0.861 89 R HN 0.199 nan 8.270 nan 0.000 0.442 90 N N 0.565 119.339 118.700 0.124 0.000 2.142 90 N HA -0.108 4.632 4.740 0.001 0.000 0.186 90 N C 1.678 177.232 175.510 0.073 0.000 1.023 90 N CA 1.129 54.243 53.050 0.107 0.000 0.852 90 N CB -0.181 38.324 38.487 0.030 0.000 0.998 90 N HN 0.227 nan 8.380 nan 0.000 0.424 91 R N 0.947 121.470 120.500 0.039 0.000 2.096 91 R HA -0.110 4.231 4.340 0.001 0.000 0.235 91 R C 2.000 178.338 176.300 0.063 0.000 1.127 91 R CA 1.023 57.142 56.100 0.031 0.000 0.968 91 R CB -0.224 30.077 30.300 0.001 0.000 0.861 91 R HN 0.465 nan 8.270 nan 0.000 0.440 92 E N 0.968 121.212 120.200 0.073 0.000 2.077 92 E HA -0.209 4.141 4.350 0.001 0.000 0.193 92 E C 1.715 178.390 176.600 0.126 0.000 0.989 92 E CA 1.106 57.559 56.400 0.089 0.000 0.800 92 E CB 0.184 29.934 29.700 0.083 0.000 0.746 92 E HN 0.205 nan 8.360 nan 0.000 0.452 93 E N 0.602 120.890 120.200 0.147 0.000 2.077 93 E HA -0.187 4.164 4.350 0.001 0.000 0.193 93 E C 2.350 179.093 176.600 0.239 0.000 0.989 93 E CA 0.867 57.387 56.400 0.200 0.000 0.800 93 E CB -0.263 29.561 29.700 0.207 0.000 0.746 93 E HN 0.401 nan 8.360 nan 0.000 0.452 94 L N 1.017 122.350 121.223 0.183 0.000 2.012 94 L HA -0.212 4.129 4.340 0.001 0.000 0.210 94 L C 2.438 179.449 176.870 0.235 0.000 1.073 94 L CA 1.360 56.311 54.840 0.185 0.000 0.748 94 L CB -0.486 41.623 42.059 0.084 0.000 0.891 94 L HN 0.112 nan 8.230 nan 0.000 0.431 95 E N 0.227 120.526 120.200 0.165 0.000 2.110 95 E HA -0.228 4.122 4.350 0.001 0.000 0.193 95 E C 2.179 178.875 176.600 0.161 0.000 0.988 95 E CA 1.041 57.526 56.400 0.141 0.000 0.804 95 E CB -0.059 29.696 29.700 0.091 0.000 0.745 95 E HN 0.483 nan 8.360 nan 0.000 0.458 96 K N 0.099 120.612 120.400 0.189 0.000 2.063 96 K HA -0.196 4.125 4.320 0.001 0.000 0.208 96 K C 1.848 178.582 176.600 0.224 0.000 1.048 96 K CA 1.466 57.865 56.287 0.186 0.000 0.928 96 K CB -0.263 32.362 32.500 0.207 0.000 0.713 96 K HN 0.197 nan 8.250 nan 0.000 0.442 97 W N 1.646 123.035 121.300 0.147 0.000 2.379 97 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 97 W C 1.560 178.145 176.519 0.110 0.000 1.200 97 W CA 1.173 58.620 57.345 0.169 0.000 1.297 97 W CB -0.201 29.399 29.460 0.232 0.000 1.140 97 W HN -0.079 nan 8.180 nan 0.000 0.507 98 L N 0.544 121.925 121.223 0.263 0.000 2.083 98 L HA -0.196 4.145 4.340 0.001 0.000 0.209 98 L C 2.199 179.025 176.870 -0.073 0.000 1.083 98 L CA 1.530 56.414 54.840 0.073 0.000 0.752 98 L CB -0.728 41.434 42.059 0.172 0.000 0.899 98 L HN -0.096 nan 8.230 nan 0.000 0.433 99 K N 0.142 120.531 120.400 -0.018 0.000 2.459 99 K HA 0.006 4.327 4.320 0.001 0.000 0.193 99 K C 0.106 176.664 176.600 -0.071 0.000 1.030 99 K CA 0.031 56.299 56.287 -0.032 0.000 1.026 99 K CB 0.174 32.682 32.500 0.013 0.000 0.809 99 K HN 0.104 nan 8.250 nan 0.000 0.504 100 K N 1.615 121.937 120.400 -0.130 0.000 3.150 100 K HA -0.200 4.120 4.320 0.001 0.000 0.267 100 K C -0.953 175.624 176.600 -0.040 0.000 1.028 100 K CA 0.591 56.799 56.287 -0.131 0.000 0.753 100 K CB -1.507 30.904 32.500 -0.148 0.000 1.288 100 K HN 0.376 nan 8.250 nan 0.000 0.473 101 E N -0.217 119.987 120.200 0.007 0.000 2.374 101 E HA 0.043 4.393 4.350 0.001 0.000 0.260 101 E C -1.449 175.181 176.600 0.051 0.000 1.101 101 E CA -1.914 54.506 56.400 0.035 0.000 0.907 101 E CB 0.614 30.348 29.700 0.056 0.000 1.014 101 E HN -0.056 nan 8.360 nan 0.000 0.427 102 P HA -0.148 nan 4.420 nan 0.000 0.217 102 P C 0.970 178.318 177.300 0.080 0.000 1.148 102 P CA 1.171 64.303 63.100 0.054 0.000 0.828 102 P CB 0.129 31.856 31.700 0.045 0.000 0.783 103 G N -1.020 107.840 108.800 0.100 0.000 2.920 103 G HA2 0.204 4.164 3.960 0.001 0.000 0.208 103 G HA3 0.204 4.164 3.960 0.001 0.000 0.208 103 G C 0.494 175.511 174.900 0.195 0.000 1.159 103 G CA 0.189 45.369 45.100 0.132 0.000 0.784 103 G HN 0.429 nan 8.290 nan 0.000 0.535 104 A N 0.102 123.045 122.820 0.205 0.000 2.540 104 A HA 0.355 4.675 4.320 0.001 0.000 0.239 104 A C -0.257 177.562 177.584 0.391 0.000 1.061 104 A CA -0.370 51.864 52.037 0.328 0.000 0.758 104 A CB 0.064 19.223 19.000 0.265 0.000 0.991 104 A HN 0.330 nan 8.150 nan 0.000 0.502 105 Y N 1.525 122.046 120.300 0.368 0.000 2.397 105 Y HA 0.193 4.743 4.550 0.001 0.000 0.335 105 Y C 0.547 176.590 175.900 0.238 0.000 1.213 105 Y CA 0.174 58.403 58.100 0.214 0.000 1.391 105 Y CB 0.651 39.177 38.460 0.110 0.000 1.293 105 Y HN 0.715 nan 8.280 nan 0.000 0.557 106 D N 4.617 124.716 120.400 -0.502 0.000 2.365 106 D HA 0.030 4.671 4.640 0.001 0.000 0.237 106 D C -0.619 175.390 176.300 -0.485 0.000 1.190 106 D CA -0.109 53.707 54.000 -0.306 0.000 0.867 106 D CB 0.019 40.619 40.800 -0.333 0.000 1.050 106 D HN 0.630 nan 8.370 nan 0.000 0.491 107 W N 2.577 123.871 121.300 -0.010 0.000 3.330 107 W HA 0.075 4.735 4.660 -0.000 0.000 0.348 107 W C 2.006 178.331 176.519 -0.324 0.000 1.205 107 W CA -0.259 57.019 57.345 -0.112 0.000 1.841 107 W CB 0.250 29.759 29.460 0.081 0.000 1.084 107 W HN 0.313 nan 8.180 nan 0.000 0.665 108 T N 1.345 115.771 114.554 -0.214 0.000 2.665 108 T HA -0.221 4.129 4.350 0.001 0.000 0.268 108 T C -0.630 173.838 174.700 -0.388 0.000 1.035 108 T CA 1.617 63.532 62.100 -0.307 0.000 1.151 108 T CB -1.448 67.104 68.868 -0.526 0.000 0.862 108 T HN -0.001 nan 8.240 nan 0.000 0.438 109 P HA -0.021 nan 4.420 nan 0.000 0.215 109 P C 1.496 178.751 177.300 -0.075 0.000 1.153 109 P CA 1.312 64.201 63.100 -0.353 0.000 0.853 109 P CB -0.203 31.241 31.700 -0.427 0.000 0.788 110 A N -0.686 122.113 122.820 -0.036 0.000 1.898 110 A HA -0.134 4.187 4.320 0.001 0.000 0.216 110 A C 2.297 180.056 177.584 0.291 0.000 1.181 110 A CA 1.696 53.926 52.037 0.321 0.000 0.620 110 A CB -1.681 17.698 19.000 0.632 0.000 0.819 110 A HN 0.017 nan 8.150 nan 0.000 0.442 111 V N 0.316 120.366 119.914 0.226 0.000 2.287 111 V HA -0.309 3.811 4.120 0.001 0.000 0.248 111 V C 2.433 178.662 176.094 0.225 0.000 1.053 111 V CA 2.416 64.867 62.300 0.253 0.000 1.027 111 V CB -0.799 31.229 31.823 0.342 0.000 0.646 111 V HN 0.534 nan 8.190 nan 0.000 0.447 112 K N -0.744 119.730 120.400 0.123 0.000 2.032 112 K HA -0.204 4.117 4.320 0.001 0.000 0.209 112 K C 2.102 178.783 176.600 0.135 0.000 1.048 112 K CA 2.013 58.353 56.287 0.088 0.000 0.927 112 K CB -0.382 32.064 32.500 -0.090 0.000 0.712 112 K HN 0.434 nan 8.250 nan 0.000 0.441 113 F N 1.515 121.492 119.950 0.045 0.000 2.102 113 F HA -0.204 4.325 4.527 0.002 0.000 0.298 113 F C 2.221 178.052 175.800 0.052 0.000 1.105 113 F CA 1.385 59.417 58.000 0.054 0.000 1.239 113 F CB -0.355 38.697 39.000 0.086 0.000 0.991 113 F HN -0.005 nan 8.300 nan 0.000 0.474 114 A N -0.556 122.400 122.820 0.228 0.000 1.917 114 A HA -0.272 4.049 4.320 0.001 0.000 0.219 114 A C 2.325 179.900 177.584 -0.016 0.000 1.182 114 A CA 2.018 54.125 52.037 0.117 0.000 0.633 114 A CB -1.694 17.423 19.000 0.194 0.000 0.819 114 A HN 0.575 nan 8.150 nan 0.000 0.448 115 C N -1.133 118.187 119.300 0.034 0.000 2.457 115 C HA -0.028 4.433 4.460 0.001 0.000 0.278 115 C C 2.612 177.558 174.990 -0.073 0.000 1.309 115 C CA 0.933 59.962 59.018 0.017 0.000 1.735 115 C CB -1.126 26.680 27.740 0.110 0.000 1.992 115 C HN 0.775 nan 8.230 nan 0.000 0.493 116 E N 0.853 120.976 120.200 -0.127 0.000 2.085 116 E HA -0.210 4.141 4.350 0.001 0.000 0.194 116 E C 1.941 178.360 176.600 -0.302 0.000 0.994 116 E CA 1.136 57.415 56.400 -0.202 0.000 0.801 116 E CB -0.164 29.376 29.700 -0.266 0.000 0.743 116 E HN 0.630 nan 8.360 nan 0.000 0.453 117 L N 0.435 121.388 121.223 -0.449 0.000 2.191 117 L HA -0.158 4.182 4.340 0.001 0.000 0.212 117 L C 1.896 178.407 176.870 -0.598 0.000 1.103 117 L CA 1.152 55.648 54.840 -0.574 0.000 0.769 117 L CB -0.224 41.409 42.059 -0.709 0.000 0.908 117 L HN 0.145 nan 8.230 nan 0.000 0.438 118 E N -0.654 119.326 120.200 -0.365 0.000 2.479 118 E HA 0.088 4.438 4.350 0.001 0.000 0.193 118 E C 1.346 177.907 176.600 -0.064 0.000 1.049 118 E CA 0.477 56.787 56.400 -0.150 0.000 0.870 118 E CB 0.429 30.110 29.700 -0.032 0.000 0.944 118 E HN 0.504 nan 8.360 nan 0.000 0.492 119 G N 2.085 110.829 108.800 -0.093 0.000 2.179 119 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 119 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 119 G C 0.008 174.892 174.900 -0.027 0.000 0.990 119 G CA -0.009 45.062 45.100 -0.048 0.000 0.646 119 G HN 0.219 nan 8.290 nan 0.000 0.517 120 N N -0.019 118.668 118.700 -0.022 0.000 2.793 120 N HA 0.345 5.085 4.740 0.001 0.000 0.251 120 N C 1.111 176.643 175.510 0.037 0.000 1.308 120 N CA 0.592 53.648 53.050 0.009 0.000 0.781 120 N CB 0.814 39.312 38.487 0.018 0.000 1.439 120 N HN 0.364 nan 8.380 nan 0.000 0.562 121 S N 0.205 115.931 115.700 0.043 0.000 2.507 121 S HA -0.014 4.456 4.470 0.001 0.000 0.235 121 S C 1.769 176.497 174.600 0.212 0.000 0.988 121 S CA 1.066 59.323 58.200 0.095 0.000 0.944 121 S CB -0.174 63.059 63.200 0.054 0.000 0.762 121 S HN 0.474 nan 8.310 nan 0.000 0.526 122 G N 1.340 110.242 108.800 0.171 0.000 2.534 122 G HA2 -0.023 3.937 3.960 0.001 0.000 0.217 122 G HA3 -0.023 3.937 3.960 0.001 0.000 0.217 122 G C 1.397 176.384 174.900 0.145 0.000 1.128 122 G CA -0.278 44.948 45.100 0.210 0.000 0.784 122 G HN 0.536 nan 8.290 nan 0.000 0.542 123 R N 0.863 121.423 120.500 0.101 0.000 2.547 123 R HA 0.091 4.432 4.340 0.001 0.000 0.258 123 R C 1.820 178.134 176.300 0.024 0.000 1.115 123 R CA -0.197 55.908 56.100 0.009 0.000 1.152 123 R CB -0.201 30.109 30.300 0.017 0.000 1.221 123 R HN 0.733 nan 8.270 nan 0.000 0.539 124 W N 0.424 121.743 121.300 0.032 0.000 2.388 124 W HA -0.098 4.562 4.660 0.000 0.000 0.294 124 W C 0.614 177.169 176.519 0.060 0.000 1.212 124 W CA 0.730 58.106 57.345 0.052 0.000 1.271 124 W CB -0.483 29.010 29.460 0.055 0.000 1.126 124 W HN 0.107 nan 8.180 nan 0.000 0.535 125 E N 0.980 120.680 120.200 -0.834 0.000 2.077 125 E HA -0.254 4.096 4.350 0.001 0.000 0.193 125 E C 2.122 178.572 176.600 -0.249 0.000 0.989 125 E CA 1.792 57.785 56.400 -0.678 0.000 0.800 125 E CB -0.368 28.789 29.700 -0.905 0.000 0.746 125 E HN 0.393 nan 8.360 nan 0.000 0.452 126 E N 1.310 121.391 120.200 -0.199 0.000 2.085 126 E HA -0.261 4.089 4.350 0.001 0.000 0.194 126 E C 2.094 178.688 176.600 -0.011 0.000 0.994 126 E CA 1.322 57.668 56.400 -0.090 0.000 0.801 126 E CB 0.063 29.719 29.700 -0.073 0.000 0.743 126 E HN 0.025 nan 8.360 nan 0.000 0.453 127 K N 0.728 121.152 120.400 0.041 0.000 2.025 127 K HA -0.222 4.099 4.320 0.001 0.000 0.207 127 K C 2.212 178.899 176.600 0.146 0.000 1.049 127 K CA 1.611 57.959 56.287 0.100 0.000 0.933 127 K CB -0.132 32.453 32.500 0.142 0.000 0.714 127 K HN 0.109 nan 8.250 nan 0.000 0.438 128 E N 0.337 120.655 120.200 0.196 0.000 2.049 128 E HA -0.244 4.107 4.350 0.001 0.000 0.198 128 E C 1.699 178.396 176.600 0.161 0.000 1.007 128 E CA 1.584 58.157 56.400 0.288 0.000 0.809 128 E CB 0.083 29.969 29.700 0.311 0.000 0.749 128 E HN 0.335 nan 8.360 nan 0.000 0.450 129 E N 0.438 120.660 120.200 0.036 0.000 2.152 129 E HA -0.165 4.186 4.350 0.001 0.000 0.192 129 E C 1.960 178.569 176.600 0.014 0.000 0.983 129 E CA 0.662 57.049 56.400 -0.021 0.000 0.818 129 E CB -0.201 29.462 29.700 -0.062 0.000 0.758 129 E HN 0.270 nan 8.360 nan 0.000 0.467 130 K N 0.797 121.218 120.400 0.036 0.000 2.026 130 K HA -0.158 4.162 4.320 0.001 0.000 0.208 130 K C 2.236 178.874 176.600 0.063 0.000 1.048 130 K CA 0.809 57.119 56.287 0.038 0.000 0.929 130 K CB -0.121 32.401 32.500 0.036 0.000 0.713 130 K HN 0.009 nan 8.250 nan 0.000 0.439 131 L N 1.765 123.054 121.223 0.111 0.000 1.989 131 L HA -0.172 4.169 4.340 0.001 0.000 0.211 131 L C 2.408 179.381 176.870 0.171 0.000 1.071 131 L CA 1.773 56.695 54.840 0.136 0.000 0.749 131 L CB -0.712 41.462 42.059 0.192 0.000 0.890 131 L HN 0.152 nan 8.230 nan 0.000 0.431 132 R N -0.627 119.996 120.500 0.206 0.000 2.103 132 R HA -0.198 4.142 4.340 0.001 0.000 0.242 132 R C 2.123 178.458 176.300 0.058 0.000 1.142 132 R CA 1.633 57.808 56.100 0.124 0.000 0.960 132 R CB -0.438 29.794 30.300 -0.114 0.000 0.858 132 R HN 0.555 nan 8.270 nan 0.000 0.439 133 A N 0.196 123.034 122.820 0.031 0.000 1.969 133 A HA -0.025 4.295 4.320 0.001 0.000 0.218 133 A C 2.241 179.839 177.584 0.024 0.000 1.169 133 A CA 1.458 53.504 52.037 0.015 0.000 0.635 133 A CB -0.524 18.478 19.000 0.003 0.000 0.810 133 A HN 0.527 nan 8.150 nan 0.000 0.445 134 A N -0.548 122.293 122.820 0.034 0.000 2.014 134 A HA 0.263 4.583 4.320 0.001 0.000 0.218 134 A C 0.967 178.564 177.584 0.023 0.000 1.163 134 A CA 0.691 52.744 52.037 0.026 0.000 0.652 134 A CB -0.508 18.506 19.000 0.024 0.000 0.808 134 A HN 0.300 nan 8.150 nan 0.000 0.449 135 V N 1.997 121.933 119.914 0.036 0.000 2.415 135 V HA 0.069 4.189 4.120 0.001 0.000 0.267 135 V C 0.785 176.894 176.094 0.025 0.000 1.042 135 V CA 0.005 62.322 62.300 0.028 0.000 1.000 135 V CB 0.723 32.581 31.823 0.058 0.000 1.015 135 V HN 0.342 nan 8.190 nan 0.000 0.478 136 K N 4.632 125.039 120.400 0.012 0.000 2.323 136 K HA 0.178 4.498 4.320 0.001 0.000 0.197 136 K C 0.708 177.312 176.600 0.008 0.000 1.043 136 K CA 0.557 56.850 56.287 0.010 0.000 0.997 136 K CB 0.262 32.766 32.500 0.007 0.000 0.807 136 K HN 0.819 nan 8.250 nan 0.000 0.497 137 R N -1.275 119.228 120.500 0.004 0.000 2.664 137 R HA 0.463 4.804 4.340 0.001 0.000 0.266 137 R C -1.457 174.841 176.300 -0.004 0.000 1.046 137 R CA -0.732 55.369 56.100 0.001 0.000 0.885 137 R CB 1.115 31.412 30.300 -0.005 0.000 1.254 137 R HN -0.247 nan 8.270 nan 0.000 0.465 138 V N 3.405 123.318 119.914 -0.002 0.000 2.407 138 V HA 0.494 4.615 4.120 0.001 0.000 0.291 138 V C -0.344 175.739 176.094 -0.018 0.000 1.018 138 V CA -0.637 61.658 62.300 -0.009 0.000 0.842 138 V CB 1.444 33.272 31.823 0.009 0.000 0.996 138 V HN 0.551 nan 8.190 nan 0.000 0.426 139 L N 3.131 124.336 121.223 -0.031 0.000 2.341 139 L HA 0.640 4.980 4.340 0.001 0.000 0.267 139 L C -0.127 176.712 176.870 -0.052 0.000 1.009 139 L CA -1.158 53.660 54.840 -0.037 0.000 0.819 139 L CB 2.247 44.285 42.059 -0.035 0.000 1.323 139 L HN 0.494 nan 8.230 nan 0.000 0.425 140 K N 1.521 121.883 120.400 -0.063 0.000 2.414 140 K HA 0.318 4.639 4.320 0.001 0.000 0.272 140 K C -0.711 175.850 176.600 -0.065 0.000 0.993 140 K CA -0.069 56.163 56.287 -0.092 0.000 0.964 140 K CB 0.522 32.950 32.500 -0.120 0.000 0.925 140 K HN 0.724 nan 8.250 nan 0.000 0.487 141 C N 1.317 120.587 119.300 -0.051 0.000 3.173 141 C HA 0.785 5.245 4.460 0.001 0.000 0.310 141 C C -1.591 173.450 174.990 0.086 0.000 1.306 141 C CA -1.023 57.989 59.018 -0.009 0.000 1.426 141 C CB 1.574 29.296 27.740 -0.030 0.000 1.800 141 C HN 0.860 nan 8.230 nan 0.000 0.470 142 D N 0.865 121.313 120.400 0.079 0.000 2.470 142 D HA 0.292 4.933 4.640 0.001 0.000 0.233 142 D C 0.719 176.993 176.300 -0.044 0.000 1.372 142 D CA -0.233 53.845 54.000 0.129 0.000 0.994 142 D CB 1.896 42.860 40.800 0.272 0.000 1.377 142 D HN 1.098 nan 8.370 nan 0.000 0.586 143 V N 2.429 122.213 119.914 -0.216 0.000 3.078 143 V HA -0.082 4.039 4.120 0.001 0.000 0.265 143 V C 1.386 177.327 176.094 -0.256 0.000 1.122 143 V CA 1.169 63.314 62.300 -0.258 0.000 1.141 143 V CB -0.764 30.868 31.823 -0.319 0.000 0.735 143 V HN 0.547 nan 8.190 nan 0.000 0.498 144 H N 0.476 119.533 119.070 -0.022 0.000 2.529 144 H HA 0.352 4.909 4.556 0.001 0.000 0.277 144 H C 1.022 176.347 175.328 -0.005 0.000 0.999 144 H CA 0.242 56.278 56.048 -0.020 0.000 1.256 144 H CB 0.035 29.785 29.762 -0.020 0.000 1.402 144 H HN 0.415 nan 8.280 nan 0.000 0.566 145 L N 0.390 121.668 121.223 0.091 0.000 2.397 145 L HA 0.120 4.461 4.340 0.001 0.000 0.271 145 L C 1.883 178.768 176.870 0.025 0.000 1.148 145 L CA -0.104 54.771 54.840 0.058 0.000 0.825 145 L CB 0.989 43.078 42.059 0.050 0.000 1.117 145 L HN 0.144 nan 8.230 nan 0.000 0.456 146 G N 1.788 110.600 108.800 0.020 0.000 2.476 146 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 146 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 146 G C 0.730 175.629 174.900 -0.003 0.000 1.164 146 G CA 0.530 45.633 45.100 0.005 0.000 0.768 146 G HN 0.659 nan 8.290 nan 0.000 0.560 147 N N 0.538 119.238 118.700 -0.000 0.000 2.609 147 N HA 0.352 5.092 4.740 0.001 0.000 0.234 147 N C -1.854 173.654 175.510 -0.004 0.000 1.001 147 N CA -2.457 50.590 53.050 -0.005 0.000 0.926 147 N CB 1.808 40.292 38.487 -0.005 0.000 1.130 147 N HN -0.153 nan 8.380 nan 0.000 0.510 148 P HA -0.109 nan 4.420 nan 0.000 0.220 148 P C 0.658 177.951 177.300 -0.011 0.000 1.144 148 P CA 1.188 64.279 63.100 -0.015 0.000 0.800 148 P CB 0.275 31.953 31.700 -0.037 0.000 0.772 149 L N -2.534 118.680 121.223 -0.015 0.000 2.607 149 L HA 0.234 4.575 4.340 0.001 0.000 0.228 149 L C 1.028 177.889 176.870 -0.015 0.000 1.123 149 L CA -0.627 54.202 54.840 -0.018 0.000 0.890 149 L CB -0.612 41.434 42.059 -0.021 0.000 1.103 149 L HN -0.147 nan 8.230 nan 0.000 0.468 150 A N 1.804 124.619 122.820 -0.007 0.000 2.565 150 A HA 0.102 4.422 4.320 0.001 0.000 0.237 150 A C -0.969 176.609 177.584 -0.010 0.000 1.053 150 A CA -0.549 51.485 52.037 -0.005 0.000 0.755 150 A CB -0.276 18.726 19.000 0.003 0.000 0.980 150 A HN 0.136 nan 8.150 nan 0.000 0.506 151 P HA 0.159 nan 4.420 nan 0.000 0.249 151 P C 0.412 177.706 177.300 -0.010 0.000 1.229 151 P CA 0.737 63.832 63.100 -0.009 0.000 0.788 151 P CB -0.089 31.606 31.700 -0.009 0.000 1.072 152 A N 0.481 123.293 122.820 -0.013 0.000 2.462 152 A HA 0.353 4.673 4.320 0.001 0.000 0.243 152 A C 0.016 177.594 177.584 -0.010 0.000 1.076 152 A CA 0.057 52.087 52.037 -0.012 0.000 0.773 152 A CB 0.313 19.303 19.000 -0.016 0.000 1.010 152 A HN 0.021 nan 8.150 nan 0.000 0.493 153 V N 4.771 124.680 119.914 -0.008 0.000 2.398 153 V HA 0.237 4.357 4.120 0.001 0.000 0.282 153 V C -0.053 176.037 176.094 -0.006 0.000 1.014 153 V CA -0.170 62.126 62.300 -0.007 0.000 0.838 153 V CB 0.676 32.496 31.823 -0.006 0.000 1.018 153 V HN 0.790 nan 8.190 nan 0.000 0.432 154 L N 5.234 126.453 121.223 -0.006 0.000 2.456 154 L HA 0.514 4.855 4.340 0.001 0.000 0.257 154 L C -1.740 175.129 176.870 -0.000 0.000 1.162 154 L CA -1.650 53.188 54.840 -0.003 0.000 0.808 154 L CB 0.926 42.983 42.059 -0.005 0.000 1.136 154 L HN 0.393 nan 8.230 nan 0.000 0.466 155 P HA 0.129 nan 4.420 nan 0.000 0.269 155 P C -0.591 176.715 177.300 0.010 0.000 1.215 155 P CA -0.411 62.694 63.100 0.007 0.000 0.780 155 P CB 0.363 32.070 31.700 0.011 0.000 0.898 156 L N 0.657 121.885 121.223 0.009 0.000 2.559 156 L HA 0.171 4.512 4.340 0.001 0.000 0.282 156 L C 0.905 177.792 176.870 0.028 0.000 1.232 156 L CA -0.017 54.830 54.840 0.012 0.000 0.885 156 L CB -0.279 41.783 42.059 0.005 0.000 1.131 156 L HN 0.458 nan 8.230 nan 0.000 0.498 157 A N 2.519 125.360 122.820 0.035 0.000 2.294 157 A HA 0.308 4.628 4.320 0.001 0.000 0.330 157 A C 0.563 178.205 177.584 0.096 0.000 1.133 157 A CA -0.663 51.409 52.037 0.058 0.000 0.836 157 A CB 0.726 19.747 19.000 0.036 0.000 1.190 157 A HN 0.811 nan 8.150 nan 0.000 0.492 158 D N -0.649 119.848 120.400 0.162 0.000 2.183 158 D HA -0.001 4.639 4.640 0.001 0.000 0.203 158 D C 0.200 176.658 176.300 0.263 0.000 0.969 158 D CA 1.345 55.501 54.000 0.259 0.000 0.842 158 D CB 0.213 41.263 40.800 0.416 0.000 0.957 158 D HN 0.419 nan 8.370 nan 0.000 0.484 159 C N 0.612 119.982 119.300 0.116 0.000 2.782 159 C HA 0.500 4.960 4.460 0.001 0.000 0.328 159 C C -1.057 173.898 174.990 -0.059 0.000 1.145 159 C CA -0.602 58.416 59.018 -0.002 0.000 1.358 159 C CB 1.062 28.611 27.740 -0.318 0.000 1.841 159 C HN -0.108 nan 8.230 nan 0.000 0.477 160 V N 6.035 125.945 119.914 -0.006 0.000 2.417 160 V HA 0.591 4.711 4.120 0.001 0.000 0.291 160 V C -0.351 175.718 176.094 -0.042 0.000 1.024 160 V CA -0.443 61.837 62.300 -0.032 0.000 0.861 160 V CB 1.447 33.273 31.823 0.005 0.000 0.985 160 V HN 0.772 nan 8.190 nan 0.000 0.436 161 L N 4.586 125.765 121.223 -0.073 0.000 2.329 161 L HA 0.887 5.228 4.340 0.001 0.000 0.279 161 L C -0.240 176.585 176.870 -0.074 0.000 1.014 161 L CA 0.446 55.252 54.840 -0.057 0.000 0.814 161 L CB 2.153 44.159 42.059 -0.089 0.000 1.257 161 L HN 0.739 nan 8.230 nan 0.000 0.424 162 T N 5.163 119.683 114.554 -0.056 0.000 3.483 162 T HA 0.585 4.935 4.350 0.001 0.000 0.329 162 T C -1.745 172.941 174.700 -0.024 0.000 1.014 162 T CA -0.287 61.778 62.100 -0.059 0.000 1.056 162 T CB 0.305 69.134 68.868 -0.065 0.000 1.090 162 T HN 0.394 nan 8.240 nan 0.000 0.460 163 L N 6.125 127.335 121.223 -0.022 0.000 2.349 163 L HA 0.628 4.969 4.340 0.001 0.000 0.278 163 L C 0.805 177.709 176.870 0.056 0.000 0.996 163 L CA -0.307 54.559 54.840 0.044 0.000 0.825 163 L CB 1.527 43.634 42.059 0.079 0.000 1.243 163 L HN 0.851 nan 8.230 nan 0.000 0.412 164 L N 1.812 123.076 121.223 0.067 0.000 4.429 164 L HA -0.347 3.994 4.340 0.001 0.000 0.422 164 L C 1.025 177.865 176.870 -0.050 0.000 1.149 164 L CA 0.903 55.765 54.840 0.036 0.000 0.972 164 L CB -1.747 40.378 42.059 0.109 0.000 2.059 164 L HN 0.799 nan 8.230 nan 0.000 0.870 165 A N -1.469 121.321 122.820 -0.050 0.000 1.999 165 A HA 0.241 4.561 4.320 0.001 0.000 0.200 165 A C 1.995 179.534 177.584 -0.074 0.000 1.363 165 A CA 0.500 52.469 52.037 -0.113 0.000 0.844 165 A CB -0.030 18.882 19.000 -0.147 0.000 0.954 165 A HN 0.217 nan 8.150 nan 0.000 0.481 166 M N 1.241 120.840 119.600 -0.002 0.000 2.106 166 M HA -0.169 4.311 4.480 0.001 0.000 0.259 166 M C 2.021 178.413 176.300 0.153 0.000 1.068 166 M CA 1.939 57.286 55.300 0.079 0.000 1.100 166 M CB -1.051 31.674 32.600 0.207 0.000 1.351 166 M HN 0.717 nan 8.290 nan 0.000 0.404 167 E N -0.545 119.722 120.200 0.111 0.000 2.347 167 E HA -0.116 4.234 4.350 0.001 0.000 0.196 167 E C 1.918 178.621 176.600 0.173 0.000 1.008 167 E CA 1.102 57.551 56.400 0.082 0.000 0.852 167 E CB -0.665 29.027 29.700 -0.013 0.000 0.783 167 E HN 0.498 nan 8.360 nan 0.000 0.505 168 C N 0.859 120.231 119.300 0.120 0.000 2.507 168 C HA 0.357 4.817 4.460 0.001 0.000 0.280 168 C C 2.869 178.024 174.990 0.275 0.000 1.345 168 C CA 0.516 59.674 59.018 0.233 0.000 1.736 168 C CB -0.456 27.339 27.740 0.092 0.000 2.060 168 C HN 0.601 nan 8.230 nan 0.000 0.498 169 A N -0.935 121.919 122.820 0.057 0.000 2.014 169 A HA 0.026 4.347 4.320 0.001 0.000 0.218 169 A C 0.953 178.644 177.584 0.178 0.000 1.163 169 A CA 0.946 52.969 52.037 -0.023 0.000 0.652 169 A CB -0.442 18.407 19.000 -0.251 0.000 0.808 169 A HN 0.623 nan 8.150 nan 0.000 0.449 170 C N -0.578 118.821 119.300 0.164 0.000 2.319 170 C HA 0.374 4.834 4.460 0.001 0.000 0.335 170 C C 1.895 176.688 174.990 -0.327 0.000 1.274 170 C CA -0.641 58.428 59.018 0.084 0.000 1.806 170 C CB 0.237 28.078 27.740 0.168 0.000 2.329 170 C HN 0.683 nan 8.230 nan 0.000 0.524 171 C N 1.512 120.398 119.300 -0.691 0.000 2.618 171 C HA 0.346 4.806 4.460 0.001 0.000 0.264 171 C C 0.904 175.535 174.990 -0.598 0.000 1.334 171 C CA 0.039 58.189 59.018 -1.447 0.000 1.731 171 C CB -2.216 24.862 27.740 -1.104 0.000 1.852 171 C HN 0.952 nan 8.230 nan 0.000 0.566 172 S N -1.279 114.263 115.700 -0.263 0.000 2.588 172 S HA 0.507 4.978 4.470 0.001 0.000 0.269 172 S C -0.184 174.414 174.600 -0.004 0.000 1.157 172 S CA -0.303 57.837 58.200 -0.100 0.000 0.824 172 S CB 0.935 64.085 63.200 -0.082 0.000 1.126 172 S HN 0.272 nan 8.310 nan 0.000 0.464 173 L N 1.250 122.485 121.223 0.020 0.000 2.046 173 L HA 0.028 4.368 4.340 0.001 0.000 0.208 173 L C 1.792 178.727 176.870 0.108 0.000 1.077 173 L CA 2.237 57.122 54.840 0.074 0.000 0.747 173 L CB -1.161 40.926 42.059 0.048 0.000 0.896 173 L HN 0.843 nan 8.230 nan 0.000 0.432 174 D N -0.122 120.310 120.400 0.053 0.000 2.123 174 D HA -0.183 4.457 4.640 0.001 0.000 0.196 174 D C 2.174 178.503 176.300 0.049 0.000 0.992 174 D CA 1.626 55.652 54.000 0.043 0.000 0.833 174 D CB -0.149 40.659 40.800 0.014 0.000 0.954 174 D HN 0.511 nan 8.370 nan 0.000 0.455 175 A N 0.052 122.896 122.820 0.041 0.000 1.902 175 A HA -0.219 4.101 4.320 0.001 0.000 0.217 175 A C 2.198 179.849 177.584 0.111 0.000 1.181 175 A CA 1.263 53.336 52.037 0.060 0.000 0.623 175 A CB -1.016 17.994 19.000 0.016 0.000 0.818 175 A HN 0.338 nan 8.150 nan 0.000 0.443 176 Y N 0.547 120.850 120.300 0.004 0.000 2.181 176 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 176 Y C 2.500 178.408 175.900 0.013 0.000 1.146 176 Y CA 2.049 60.151 58.100 0.005 0.000 1.164 176 Y CB -0.275 38.186 38.460 0.001 0.000 0.982 176 Y HN 0.263 nan 8.280 nan 0.000 0.515 177 R N -0.147 120.381 120.500 0.046 0.000 2.073 177 R HA -0.166 4.175 4.340 0.001 0.000 0.234 177 R C 2.541 178.807 176.300 -0.056 0.000 1.134 177 R CA 1.368 57.457 56.100 -0.018 0.000 0.952 177 R CB -0.689 29.644 30.300 0.055 0.000 0.850 177 R HN 0.433 nan 8.270 nan 0.000 0.433 178 A N 1.086 123.893 122.820 -0.021 0.000 1.930 178 A HA -0.076 4.245 4.320 0.001 0.000 0.217 178 A C 2.357 179.916 177.584 -0.042 0.000 1.175 178 A CA 1.556 53.584 52.037 -0.015 0.000 0.627 178 A CB -0.639 18.370 19.000 0.014 0.000 0.815 178 A HN 0.400 nan 8.150 nan 0.000 0.443 179 A N -0.221 122.555 122.820 -0.074 0.000 1.933 179 A HA -0.060 4.261 4.320 0.001 0.000 0.218 179 A C 2.149 179.641 177.584 -0.155 0.000 1.175 179 A CA 1.494 53.457 52.037 -0.123 0.000 0.628 179 A CB -0.586 18.313 19.000 -0.169 0.000 0.814 179 A HN 0.478 nan 8.150 nan 0.000 0.444 180 L N -0.785 120.304 121.223 -0.223 0.000 2.083 180 L HA -0.252 4.089 4.340 0.001 0.000 0.209 180 L C 2.678 179.568 176.870 0.033 0.000 1.083 180 L CA 1.310 56.067 54.840 -0.138 0.000 0.752 180 L CB -0.645 41.300 42.059 -0.190 0.000 0.899 180 L HN 0.505 nan 8.230 nan 0.000 0.433 181 C N -0.180 119.119 119.300 -0.002 0.000 2.425 181 C HA -0.117 4.343 4.460 0.001 0.000 0.277 181 C C 2.558 177.540 174.990 -0.013 0.000 1.280 181 C CA 0.504 59.520 59.018 -0.004 0.000 1.744 181 C CB -1.242 26.485 27.740 -0.022 0.000 1.989 181 C HN 0.588 nan 8.230 nan 0.000 0.491 182 N N 1.357 120.044 118.700 -0.022 0.000 2.120 182 N HA -0.044 4.697 4.740 0.001 0.000 0.188 182 N C 1.630 177.132 175.510 -0.014 0.000 1.024 182 N CA 1.109 54.146 53.050 -0.023 0.000 0.852 182 N CB -0.569 37.899 38.487 -0.031 0.000 1.003 182 N HN 0.510 nan 8.380 nan 0.000 0.424 183 L N 0.559 121.779 121.223 -0.004 0.000 2.093 183 L HA -0.052 4.289 4.340 0.001 0.000 0.208 183 L C 2.378 179.298 176.870 0.083 0.000 1.085 183 L CA 1.027 55.883 54.840 0.025 0.000 0.755 183 L CB -0.583 41.485 42.059 0.016 0.000 0.904 183 L HN 0.111 nan 8.230 nan 0.000 0.435 184 A N 0.328 123.216 122.820 0.114 0.000 1.972 184 A HA -0.216 4.105 4.320 0.001 0.000 0.219 184 A C 2.523 180.076 177.584 -0.050 0.000 1.169 184 A CA 1.850 53.901 52.037 0.024 0.000 0.635 184 A CB -0.618 18.247 19.000 -0.224 0.000 0.810 184 A HN 0.530 nan 8.150 nan 0.000 0.446 185 S N -0.168 115.511 115.700 -0.035 0.000 2.442 185 S HA -0.030 4.440 4.470 0.001 0.000 0.236 185 S C 1.612 176.199 174.600 -0.023 0.000 1.007 185 S CA 1.256 59.433 58.200 -0.039 0.000 0.965 185 S CB -0.592 62.590 63.200 -0.030 0.000 0.773 185 S HN 0.481 nan 8.310 nan 0.000 0.504 186 L N 0.306 121.525 121.223 -0.006 0.000 2.554 186 L HA 0.338 4.679 4.340 0.001 0.000 0.226 186 L C 0.457 177.332 176.870 0.008 0.000 1.137 186 L CA 0.149 54.988 54.840 -0.000 0.000 0.863 186 L CB -0.289 41.770 42.059 0.001 0.000 0.985 186 L HN 0.281 nan 8.230 nan 0.000 0.451 187 L N 0.159 121.387 121.223 0.008 0.000 2.325 187 L HA 0.280 4.620 4.340 0.001 0.000 0.279 187 L C 0.314 177.179 176.870 -0.007 0.000 1.054 187 L CA -0.617 54.233 54.840 0.018 0.000 0.804 187 L CB 1.360 43.443 42.059 0.040 0.000 1.200 187 L HN -0.026 nan 8.230 nan 0.000 0.436 188 K N 2.569 122.975 120.400 0.010 0.000 2.469 188 K HA 0.110 4.431 4.320 0.001 0.000 0.274 188 K C -2.310 174.272 176.600 -0.030 0.000 0.983 188 K CA -1.373 54.913 56.287 -0.002 0.000 0.974 188 K CB -0.122 32.391 32.500 0.021 0.000 0.913 188 K HN 0.252 nan 8.250 nan 0.000 0.493 189 P HA -0.077 nan 4.420 nan 0.000 0.265 189 P C 0.567 177.836 177.300 -0.053 0.000 1.193 189 P CA 0.896 63.958 63.100 -0.064 0.000 0.765 189 P CB 0.562 32.231 31.700 -0.053 0.000 0.823 190 G N 1.804 110.554 108.800 -0.085 0.000 2.199 190 G HA2 -0.187 3.773 3.960 0.001 0.000 0.254 190 G HA3 -0.187 3.773 3.960 0.001 0.000 0.254 190 G C 0.681 175.491 174.900 -0.150 0.000 0.982 190 G CA -0.101 44.942 45.100 -0.096 0.000 0.632 190 G HN 0.890 nan 8.290 nan 0.000 0.529 191 G N -0.734 108.017 108.800 -0.083 0.000 2.667 191 G HA2 0.514 4.474 3.960 0.001 0.000 0.250 191 G HA3 0.514 4.474 3.960 0.001 0.000 0.250 191 G C -0.467 174.356 174.900 -0.129 0.000 1.212 191 G CA -0.014 45.084 45.100 -0.004 0.000 0.874 191 G HN 0.580 nan 8.290 nan 0.000 0.561 192 H N -1.410 117.752 119.070 0.154 0.000 2.572 192 H HA 0.462 5.019 4.556 0.001 0.000 0.359 192 H C -0.427 174.957 175.328 0.094 0.000 1.134 192 H CA -0.677 55.454 56.048 0.137 0.000 1.187 192 H CB 2.087 31.901 29.762 0.087 0.000 1.597 192 H HN 0.433 nan 8.280 nan 0.000 0.524 193 L N 3.350 124.649 121.223 0.127 0.000 2.289 193 L HA 0.541 4.881 4.340 0.001 0.000 0.285 193 L C -1.241 175.580 176.870 -0.082 0.000 1.049 193 L CA -0.447 54.355 54.840 -0.064 0.000 0.804 193 L CB 0.952 42.751 42.059 -0.433 0.000 1.195 193 L HN 0.458 nan 8.230 nan 0.000 0.428 194 V N 4.452 124.333 119.914 -0.055 0.000 2.444 194 V HA 0.665 4.786 4.120 0.001 0.000 0.294 194 V C -0.153 175.913 176.094 -0.047 0.000 1.022 194 V CA -0.353 61.909 62.300 -0.063 0.000 0.850 194 V CB 1.543 33.339 31.823 -0.045 0.000 0.992 194 V HN 0.892 nan 8.190 nan 0.000 0.426 195 T N 3.035 117.561 114.554 -0.046 0.000 2.956 195 T HA 0.579 4.930 4.350 0.001 0.000 0.312 195 T C -0.801 173.918 174.700 0.031 0.000 1.151 195 T CA -0.175 61.917 62.100 -0.012 0.000 1.024 195 T CB 1.866 70.716 68.868 -0.029 0.000 1.140 195 T HN 0.637 nan 8.240 nan 0.000 0.473 196 T N 2.905 117.499 114.554 0.066 0.000 2.824 196 T HA 0.679 5.030 4.350 0.001 0.000 0.282 196 T C -1.105 173.659 174.700 0.106 0.000 0.993 196 T CA -0.558 61.610 62.100 0.113 0.000 0.967 196 T CB 1.477 70.442 68.868 0.161 0.000 0.960 196 T HN 0.559 nan 8.240 nan 0.000 0.441 197 V N 4.242 124.216 119.914 0.099 0.000 2.638 197 V HA 0.702 4.822 4.120 0.001 0.000 0.306 197 V C 0.006 176.124 176.094 0.040 0.000 1.052 197 V CA -0.637 61.699 62.300 0.062 0.000 0.885 197 V CB 2.057 33.906 31.823 0.043 0.000 0.999 197 V HN 1.078 nan 8.190 nan 0.000 0.424 198 T N 5.753 120.324 114.554 0.028 0.000 2.897 198 T HA 0.636 4.987 4.350 0.001 0.000 0.294 198 T C -0.299 174.402 174.700 0.001 0.000 1.004 198 T CA -0.463 61.650 62.100 0.021 0.000 1.106 198 T CB 0.814 69.729 68.868 0.078 0.000 0.949 198 T HN 0.559 nan 8.240 nan 0.000 0.520 199 L N 3.040 124.263 121.223 0.001 0.000 2.334 199 L HA 0.557 4.898 4.340 0.001 0.000 0.275 199 L C 1.052 177.931 176.870 0.014 0.000 1.036 199 L CA -1.358 53.483 54.840 0.002 0.000 0.807 199 L CB 0.977 43.050 42.059 0.024 0.000 1.231 199 L HN 0.787 nan 8.230 nan 0.000 0.438 200 R N 0.533 121.038 120.500 0.009 0.000 3.516 200 R HA -0.210 4.130 4.340 0.001 0.000 0.271 200 R C -0.806 175.519 176.300 0.042 0.000 1.098 200 R CA 0.232 56.345 56.100 0.022 0.000 0.732 200 R CB -1.548 28.766 30.300 0.022 0.000 1.152 200 R HN 0.293 nan 8.270 nan 0.000 0.455 201 L N 1.135 122.389 121.223 0.051 0.000 2.280 201 L HA 0.380 4.721 4.340 0.001 0.000 0.287 201 L C -1.558 175.372 176.870 0.101 0.000 1.023 201 L CA -2.029 52.860 54.840 0.080 0.000 0.819 201 L CB 1.314 43.425 42.059 0.086 0.000 1.212 201 L HN -0.183 nan 8.230 nan 0.000 0.420 202 P HA 0.121 nan 4.420 nan 0.000 0.245 202 P C -0.673 176.692 177.300 0.108 0.000 1.199 202 P CA 0.414 63.581 63.100 0.110 0.000 0.807 202 P CB 0.571 32.318 31.700 0.080 0.000 1.002 203 S N -0.826 114.956 115.700 0.137 0.000 2.611 203 S HA 0.597 5.067 4.470 0.001 0.000 0.270 203 S C -1.545 173.227 174.600 0.285 0.000 1.131 203 S CA -0.884 57.414 58.200 0.163 0.000 0.826 203 S CB 0.887 64.113 63.200 0.045 0.000 1.095 203 S HN 0.230 nan 8.310 nan 0.000 0.461 204 Y N -0.595 119.757 120.300 0.088 0.000 2.571 204 Y HA 0.817 5.367 4.550 0.001 0.000 0.341 204 Y C -1.161 174.843 175.900 0.174 0.000 1.076 204 Y CA -1.610 56.564 58.100 0.123 0.000 1.029 204 Y CB 1.126 39.651 38.460 0.108 0.000 1.308 204 Y HN 0.628 nan 8.280 nan 0.000 0.461 205 M N 3.440 123.116 119.600 0.126 0.000 2.277 205 M HA 0.449 4.929 4.480 0.001 0.000 0.350 205 M C -1.029 175.314 176.300 0.072 0.000 1.180 205 M CA -0.948 54.353 55.300 0.001 0.000 1.103 205 M CB 1.463 34.040 32.600 -0.038 0.000 1.577 205 M HN 0.612 nan 8.290 nan 0.000 0.459 206 V N 2.748 122.667 119.914 0.007 0.000 2.305 206 V HA 0.562 4.682 4.120 0.001 0.000 0.275 206 V C 0.887 176.946 176.094 -0.059 0.000 1.020 206 V CA 0.081 62.393 62.300 0.020 0.000 0.811 206 V CB 0.424 32.185 31.823 -0.102 0.000 1.031 206 V HN 1.166 nan 8.190 nan 0.000 0.439 207 G N 5.425 114.163 108.800 -0.104 0.000 2.622 207 G HA2 -0.330 3.631 3.960 0.001 0.000 0.307 207 G HA3 -0.330 3.631 3.960 0.001 0.000 0.307 207 G C 0.748 175.587 174.900 -0.101 0.000 1.226 207 G CA 0.827 45.862 45.100 -0.109 0.000 0.997 207 G HN 0.630 nan 8.290 nan 0.000 0.551 208 K N 0.756 121.102 120.400 -0.090 0.000 2.444 208 K HA 0.154 4.475 4.320 0.001 0.000 0.193 208 K C 1.330 177.859 176.600 -0.117 0.000 1.024 208 K CA 0.192 56.422 56.287 -0.096 0.000 1.077 208 K CB 0.345 32.794 32.500 -0.085 0.000 0.833 208 K HN 0.411 nan 8.250 nan 0.000 0.517 209 R N 1.875 122.303 120.500 -0.120 0.000 2.407 209 R HA 0.120 4.460 4.340 0.001 0.000 0.303 209 R C -0.920 175.257 176.300 -0.206 0.000 0.981 209 R CA -0.317 55.668 56.100 -0.191 0.000 0.905 209 R CB 0.983 31.169 30.300 -0.190 0.000 1.099 209 R HN -0.004 nan 8.270 nan 0.000 0.459 210 E N 4.029 124.044 120.200 -0.308 0.000 2.197 210 E HA 0.217 4.567 4.350 0.001 0.000 0.281 210 E C -1.351 174.954 176.600 -0.492 0.000 0.995 210 E CA -0.459 55.769 56.400 -0.287 0.000 0.808 210 E CB 0.730 30.303 29.700 -0.211 0.000 1.093 210 E HN 0.385 nan 8.360 nan 0.000 0.394 211 F N 1.278 120.962 119.950 -0.444 0.000 2.538 211 F HA 0.329 4.857 4.527 0.001 0.000 0.325 211 F C 0.485 176.123 175.800 -0.270 0.000 1.066 211 F CA -0.713 57.032 58.000 -0.425 0.000 0.946 211 F CB 2.052 40.704 39.000 -0.581 0.000 1.199 211 F HN 0.319 nan 8.300 nan 0.000 0.473 212 S N 0.323 115.931 115.700 -0.154 0.000 2.617 212 S HA 0.573 5.043 4.470 0.001 0.000 0.269 212 S C -0.841 173.671 174.600 -0.147 0.000 1.292 212 S CA -0.563 57.360 58.200 -0.461 0.000 1.010 212 S CB 0.985 63.289 63.200 -1.493 0.000 0.944 212 S HN 0.609 nan 8.310 nan 0.000 0.536 213 C N 1.015 120.323 119.300 0.013 0.000 2.994 213 C HA 0.586 5.046 4.460 0.001 0.000 0.305 213 C C 0.132 175.414 174.990 0.487 0.000 1.251 213 C CA -0.859 58.356 59.018 0.328 0.000 1.478 213 C CB 1.365 29.240 27.740 0.226 0.000 1.922 213 C HN 0.714 nan 8.230 nan 0.000 0.472 214 V N 3.061 123.252 119.914 0.463 0.000 2.488 214 V HA 0.589 4.709 4.120 0.001 0.000 0.277 214 V C 0.550 176.706 176.094 0.103 0.000 1.046 214 V CA 0.128 62.576 62.300 0.247 0.000 0.986 214 V CB 0.926 32.796 31.823 0.078 0.000 0.989 214 V HN 1.084 nan 8.190 nan 0.000 0.475 215 A N 8.348 131.222 122.820 0.090 0.000 2.350 215 A HA 0.638 4.958 4.320 0.001 0.000 0.293 215 A C -0.465 177.113 177.584 -0.010 0.000 1.231 215 A CA -0.263 51.799 52.037 0.041 0.000 0.883 215 A CB -0.250 18.782 19.000 0.054 0.000 1.133 215 A HN 0.881 nan 8.150 nan 0.000 0.533 216 L N 2.739 123.930 121.223 -0.053 0.000 2.346 216 L HA 0.456 4.796 4.340 0.001 0.000 0.276 216 L C -0.088 176.748 176.870 -0.057 0.000 1.006 216 L CA -0.795 53.986 54.840 -0.099 0.000 0.817 216 L CB 1.831 43.745 42.059 -0.242 0.000 1.272 216 L HN 0.594 nan 8.230 nan 0.000 0.421 217 E N 1.883 122.059 120.200 -0.040 0.000 2.283 217 E HA 0.116 4.467 4.350 0.001 0.000 0.271 217 E C 0.346 176.935 176.600 -0.018 0.000 1.031 217 E CA -0.423 55.965 56.400 -0.019 0.000 0.868 217 E CB 1.702 31.395 29.700 -0.011 0.000 1.094 217 E HN 0.530 nan 8.360 nan 0.000 0.401 218 K N 0.826 121.224 120.400 -0.005 0.000 2.147 218 K HA -0.088 4.232 4.320 0.001 0.000 0.205 218 K C 1.611 178.215 176.600 0.007 0.000 1.049 218 K CA 1.462 57.754 56.287 0.008 0.000 0.936 218 K CB -0.347 32.164 32.500 0.018 0.000 0.722 218 K HN 0.476 nan 8.250 nan 0.000 0.446 219 G N 1.780 110.579 108.800 -0.003 0.000 2.440 219 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 219 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 219 G C 1.199 176.112 174.900 0.022 0.000 1.154 219 G CA 0.940 46.044 45.100 0.006 0.000 0.767 219 G HN 0.481 nan 8.290 nan 0.000 0.552 220 E N -0.123 120.088 120.200 0.018 0.000 2.051 220 E HA -0.084 4.267 4.350 0.001 0.000 0.192 220 E C 2.763 179.406 176.600 0.072 0.000 0.991 220 E CA 0.992 57.413 56.400 0.034 0.000 0.799 220 E CB -0.181 29.525 29.700 0.011 0.000 0.748 220 E HN 0.286 nan 8.360 nan 0.000 0.449 221 V N 1.618 121.566 119.914 0.056 0.000 2.287 221 V HA -0.298 3.823 4.120 0.001 0.000 0.248 221 V C 2.049 178.225 176.094 0.137 0.000 1.053 221 V CA 2.130 64.512 62.300 0.137 0.000 1.027 221 V CB -0.543 31.321 31.823 0.067 0.000 0.646 221 V HN 0.243 nan 8.190 nan 0.000 0.447 222 E N -0.375 119.872 120.200 0.078 0.000 2.058 222 E HA -0.313 4.038 4.350 0.001 0.000 0.194 222 E C 2.271 178.912 176.600 0.068 0.000 0.997 222 E CA 1.548 57.985 56.400 0.062 0.000 0.801 222 E CB -0.218 29.506 29.700 0.040 0.000 0.746 222 E HN 0.510 nan 8.360 nan 0.000 0.450 223 Q N 0.684 120.524 119.800 0.066 0.000 2.084 223 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 223 Q C 1.956 178.005 176.000 0.082 0.000 0.978 223 Q CA 1.851 57.693 55.803 0.064 0.000 0.844 223 Q CB -0.380 28.390 28.738 0.053 0.000 0.898 223 Q HN 0.274 nan 8.270 nan 0.000 0.426 224 A N -0.718 122.168 122.820 0.110 0.000 1.902 224 A HA -0.143 4.177 4.320 0.001 0.000 0.217 224 A C 2.282 179.926 177.584 0.099 0.000 1.181 224 A CA 1.682 53.790 52.037 0.119 0.000 0.623 224 A CB -0.855 18.275 19.000 0.216 0.000 0.818 224 A HN 0.275 nan 8.150 nan 0.000 0.443 225 V N 0.166 120.140 119.914 0.099 0.000 2.295 225 V HA -0.255 3.866 4.120 0.001 0.000 0.246 225 V C 2.586 178.803 176.094 0.206 0.000 1.049 225 V CA 1.963 64.322 62.300 0.099 0.000 1.024 225 V CB -0.765 31.055 31.823 -0.006 0.000 0.648 225 V HN 0.581 nan 8.190 nan 0.000 0.447 226 L N -0.145 121.159 121.223 0.134 0.000 2.012 226 L HA -0.218 4.122 4.340 0.001 0.000 0.210 226 L C 2.308 179.237 176.870 0.099 0.000 1.073 226 L CA 1.731 56.642 54.840 0.119 0.000 0.748 226 L CB -0.839 41.265 42.059 0.075 0.000 0.891 226 L HN 0.336 nan 8.230 nan 0.000 0.431 227 D N 0.196 120.645 120.400 0.082 0.000 2.264 227 D HA -0.096 4.544 4.640 0.001 0.000 0.208 227 D C 1.950 178.276 176.300 0.043 0.000 0.966 227 D CA 1.203 55.234 54.000 0.052 0.000 0.864 227 D CB 0.049 40.877 40.800 0.046 0.000 0.933 227 D HN 0.308 nan 8.370 nan 0.000 0.499 228 A N -0.363 122.513 122.820 0.093 0.000 2.238 228 A HA 0.424 4.745 4.320 0.001 0.000 0.208 228 A C 1.660 179.180 177.584 -0.107 0.000 1.177 228 A CA 0.881 52.958 52.037 0.066 0.000 0.804 228 A CB -0.193 18.939 19.000 0.220 0.000 0.823 228 A HN 0.222 nan 8.150 nan 0.000 0.482 229 G N -2.124 106.622 108.800 -0.091 0.000 2.131 229 G HA2 -0.208 3.752 3.960 0.001 0.000 0.223 229 G HA3 -0.208 3.752 3.960 0.001 0.000 0.223 229 G C -0.138 174.568 174.900 -0.322 0.000 0.990 229 G CA 0.029 44.998 45.100 -0.220 0.000 0.671 229 G HN 0.305 nan 8.290 nan 0.000 0.521 230 F N 1.223 121.155 119.950 -0.030 0.000 2.497 230 F HA 0.627 5.154 4.527 0.001 0.000 0.331 230 F C 0.600 176.389 175.800 -0.018 0.000 1.060 230 F CA -0.356 57.625 58.000 -0.031 0.000 0.989 230 F CB 1.285 40.270 39.000 -0.025 0.000 1.245 230 F HN 0.187 nan 8.300 nan 0.000 0.486 231 D N -0.112 120.409 120.400 0.201 0.000 2.384 231 D HA 0.441 5.082 4.640 0.001 0.000 0.250 231 D C -0.734 175.641 176.300 0.126 0.000 1.029 231 D CA -0.434 53.645 54.000 0.130 0.000 0.990 231 D CB 0.981 41.826 40.800 0.076 0.000 1.175 231 D HN 0.353 nan 8.370 nan 0.000 0.532 232 I N 0.679 121.297 120.570 0.079 0.000 2.325 232 I HA 0.154 4.324 4.170 0.001 0.000 0.291 232 I C 1.318 177.468 176.117 0.056 0.000 1.019 232 I CA -0.279 61.053 61.300 0.053 0.000 1.302 232 I CB 1.424 39.445 38.000 0.036 0.000 1.401 232 I HN 0.565 nan 8.210 nan 0.000 0.485 233 E N 4.484 124.721 120.200 0.062 0.000 2.244 233 E HA 0.088 4.438 4.350 0.001 0.000 0.196 233 E C -0.098 176.516 176.600 0.023 0.000 0.939 233 E CA 0.476 56.914 56.400 0.062 0.000 0.884 233 E CB 0.681 30.453 29.700 0.119 0.000 0.850 233 E HN 0.542 nan 8.360 nan 0.000 0.481 234 Q N 0.204 120.007 119.800 0.006 0.000 2.379 234 Q HA 0.454 4.795 4.340 0.001 0.000 0.278 234 Q C -1.389 174.612 176.000 0.002 0.000 1.068 234 Q CA -0.619 55.179 55.803 -0.009 0.000 0.816 234 Q CB 2.625 31.337 28.738 -0.045 0.000 1.387 234 Q HN 0.190 nan 8.270 nan 0.000 0.413 235 L N 2.095 123.331 121.223 0.021 0.000 2.470 235 L HA 0.537 4.878 4.340 0.001 0.000 0.268 235 L C -1.979 174.940 176.870 0.082 0.000 0.964 235 L CA -0.674 54.195 54.840 0.048 0.000 0.839 235 L CB 1.451 43.540 42.059 0.050 0.000 1.276 235 L HN 0.518 nan 8.230 nan 0.000 0.403 236 L N 5.014 126.312 121.223 0.125 0.000 2.372 236 L HA 0.540 4.881 4.340 0.001 0.000 0.274 236 L C -0.482 176.584 176.870 0.327 0.000 0.988 236 L CA -0.388 54.571 54.840 0.197 0.000 0.833 236 L CB 1.344 43.487 42.059 0.141 0.000 1.236 236 L HN 0.504 nan 8.230 nan 0.000 0.410 237 H N 2.042 121.210 119.070 0.164 0.000 2.529 237 H HA 0.745 5.301 4.556 0.001 0.000 0.348 237 H C -1.358 173.950 175.328 -0.032 0.000 1.152 237 H CA -0.301 55.789 56.048 0.070 0.000 1.202 237 H CB 2.222 31.993 29.762 0.016 0.000 1.562 237 H HN 0.580 nan 8.280 nan 0.000 0.515 238 S N 3.972 119.090 115.700 -0.971 0.000 2.549 238 S HA 0.330 4.800 4.470 0.001 0.000 0.280 238 S C -2.277 171.755 174.600 -0.946 0.000 1.109 238 S CA -1.507 56.176 58.200 -0.862 0.000 0.905 238 S CB 1.917 64.432 63.200 -1.142 0.000 1.081 238 S HN 0.626 nan 8.310 nan 0.000 0.477 239 P HA 0.037 nan 4.420 nan 0.000 0.245 239 P C 0.147 177.278 177.300 -0.282 0.000 1.212 239 P CA 0.106 63.045 63.100 -0.268 0.000 0.774 239 P CB -0.057 31.589 31.700 -0.090 0.000 0.999 240 Q N 2.068 121.637 119.800 -0.385 0.000 2.283 240 Q HA 0.108 4.448 4.340 0.001 0.000 0.301 240 Q C 0.014 175.816 176.000 -0.329 0.000 1.063 240 Q CA 0.415 56.016 55.803 -0.338 0.000 0.952 240 Q CB 0.069 28.567 28.738 -0.400 0.000 1.166 240 Q HN 0.206 nan 8.270 nan 0.000 0.381 241 S N 2.845 118.398 115.700 -0.246 0.000 2.600 241 S HA 0.622 5.092 4.470 0.001 0.000 0.300 241 S C -0.875 173.603 174.600 -0.204 0.000 1.087 241 S CA -0.853 57.224 58.200 -0.205 0.000 0.965 241 S CB 0.612 63.764 63.200 -0.079 0.000 1.089 241 S HN 0.512 nan 8.310 nan 0.000 0.496 242 Y N 1.215 121.497 120.300 -0.030 0.000 2.240 242 Y HA 0.452 5.003 4.550 0.001 0.000 0.341 242 Y C 1.599 177.488 175.900 -0.020 0.000 1.326 242 Y CA -0.084 58.011 58.100 -0.009 0.000 1.569 242 Y CB 0.316 38.815 38.460 0.066 0.000 1.426 242 Y HN 0.846 nan 8.280 nan 0.000 0.587 243 S N 0.363 116.161 115.700 0.164 0.000 2.546 243 S HA 0.009 4.479 4.470 0.001 0.000 0.290 243 S C 1.169 175.817 174.600 0.079 0.000 1.290 243 S CA -0.196 58.042 58.200 0.063 0.000 1.069 243 S CB 0.113 63.312 63.200 -0.001 0.000 0.846 243 S HN 0.671 nan 8.310 nan 0.000 0.495 244 V N 3.595 123.538 119.914 0.049 0.000 2.720 244 V HA -0.049 4.072 4.120 0.001 0.000 0.256 244 V C 1.965 178.079 176.094 0.033 0.000 1.082 244 V CA 2.078 64.408 62.300 0.050 0.000 1.101 244 V CB -1.718 30.123 31.823 0.030 0.000 0.693 244 V HN 0.885 nan 8.190 nan 0.000 0.479 245 T N 1.132 115.690 114.554 0.008 0.000 2.951 245 T HA -0.049 4.301 4.350 0.001 0.000 0.268 245 T C 1.758 176.446 174.700 -0.020 0.000 1.073 245 T CA 1.724 63.815 62.100 -0.015 0.000 1.134 245 T CB -0.363 68.483 68.868 -0.038 0.000 0.884 245 T HN 0.590 nan 8.240 nan 0.000 0.479 246 N N 1.035 119.726 118.700 -0.014 0.000 2.333 246 N HA 0.264 5.005 4.740 0.001 0.000 0.183 246 N C 0.387 175.962 175.510 0.107 0.000 1.030 246 N CA 0.580 53.620 53.050 -0.015 0.000 0.867 246 N CB 0.272 38.672 38.487 -0.144 0.000 1.027 246 N HN 0.354 nan 8.380 nan 0.000 0.435 247 A N -0.371 122.527 122.820 0.130 0.000 2.541 247 A HA 0.657 4.978 4.320 0.001 0.000 0.285 247 A C -1.154 176.546 177.584 0.194 0.000 1.058 247 A CA -0.575 51.566 52.037 0.174 0.000 0.886 247 A CB 0.531 19.601 19.000 0.117 0.000 1.411 247 A HN 0.127 nan 8.150 nan 0.000 0.403 248 A N 3.818 126.719 122.820 0.135 0.000 3.056 248 A HA 0.451 4.771 4.320 0.001 0.000 0.274 248 A C 0.512 178.154 177.584 0.097 0.000 1.661 248 A CA -0.323 51.775 52.037 0.101 0.000 1.363 248 A CB -0.807 18.233 19.000 0.066 0.000 1.139 248 A HN 0.900 nan 8.150 nan 0.000 0.598 249 N N 0.147 118.919 118.700 0.120 0.000 2.495 249 N HA 0.100 4.840 4.740 0.001 0.000 0.280 249 N C -0.666 174.860 175.510 0.027 0.000 1.168 249 N CA -0.580 52.518 53.050 0.080 0.000 0.978 249 N CB 0.740 39.289 38.487 0.103 0.000 1.191 249 N HN 0.208 nan 8.380 nan 0.000 0.497 250 N N -0.171 118.537 118.700 0.014 0.000 3.194 250 N HA 0.303 5.044 4.740 0.001 0.000 0.271 250 N C 0.226 175.728 175.510 -0.013 0.000 1.308 250 N CA 0.598 53.650 53.050 0.003 0.000 1.042 250 N CB -0.419 38.080 38.487 0.020 0.000 1.310 250 N HN 0.935 nan 8.380 nan 0.000 0.502 251 G N -0.035 108.711 108.800 -0.090 0.000 2.698 251 G HA2 -0.114 3.846 3.960 0.001 0.000 0.233 251 G HA3 -0.114 3.846 3.960 0.001 0.000 0.233 251 G C -1.139 173.632 174.900 -0.214 0.000 1.352 251 G CA -0.178 44.794 45.100 -0.212 0.000 0.879 251 G HN 0.996 nan 8.290 nan 0.000 0.567 252 V N -1.250 118.449 119.914 -0.359 0.000 3.077 252 V HA 0.627 4.747 4.120 0.001 0.000 0.299 252 V C -0.732 175.261 176.094 -0.167 0.000 1.276 252 V CA 0.064 62.221 62.300 -0.238 0.000 0.993 252 V CB 1.763 33.402 31.823 -0.307 0.000 1.076 252 V HN 2.008 nan 8.190 nan 0.000 0.434 253 C N 6.297 125.632 119.300 0.058 0.000 2.431 253 C HA 0.765 5.226 4.460 0.001 0.000 0.321 253 C C -0.187 174.919 174.990 0.193 0.000 1.202 253 C CA -0.703 58.412 59.018 0.162 0.000 1.398 253 C CB 0.154 27.986 27.740 0.154 0.000 2.047 253 C HN 1.151 nan 8.230 nan 0.000 0.465 254 C N 7.685 127.125 119.300 0.234 0.000 2.303 254 C HA 0.775 5.236 4.460 0.001 0.000 0.326 254 C C -0.460 174.568 174.990 0.063 0.000 1.285 254 C CA -0.403 58.692 59.018 0.128 0.000 1.675 254 C CB -0.998 26.775 27.740 0.054 0.000 2.289 254 C HN 0.811 nan 8.230 nan 0.000 0.512 255 I N 6.137 126.718 120.570 0.018 0.000 2.465 255 I HA 0.437 4.608 4.170 0.001 0.000 0.291 255 I C -0.607 175.473 176.117 -0.062 0.000 1.014 255 I CA -0.592 60.699 61.300 -0.015 0.000 1.093 255 I CB 2.062 40.050 38.000 -0.021 0.000 1.267 255 I HN 0.291 nan 8.210 nan 0.000 0.431 256 V N 5.341 125.220 119.914 -0.060 0.000 2.370 256 V HA 0.743 4.863 4.120 0.001 0.000 0.283 256 V C 0.096 176.188 176.094 -0.004 0.000 1.023 256 V CA -0.375 61.889 62.300 -0.060 0.000 0.857 256 V CB 1.339 33.105 31.823 -0.094 0.000 0.985 256 V HN 0.826 nan 8.190 nan 0.000 0.443 257 A N 5.307 128.119 122.820 -0.013 0.000 2.386 257 A HA 0.850 5.171 4.320 0.001 0.000 0.311 257 A C -0.476 177.211 177.584 0.171 0.000 1.068 257 A CA -0.852 51.182 52.037 -0.005 0.000 0.743 257 A CB 1.514 20.303 19.000 -0.352 0.000 1.258 257 A HN 0.776 nan 8.150 nan 0.000 0.429 258 R N 1.782 122.407 120.500 0.208 0.000 2.338 258 R HA 0.358 4.699 4.340 0.001 0.000 0.317 258 R C -0.440 175.951 176.300 0.151 0.000 0.968 258 R CA -0.536 55.561 56.100 -0.006 0.000 0.849 258 R CB 0.941 31.174 30.300 -0.110 0.000 1.128 258 R HN 0.749 nan 8.270 nan 0.000 0.448 259 K N 4.431 124.840 120.400 0.015 0.000 2.378 259 K HA 0.056 4.376 4.320 0.001 0.000 0.288 259 K C -0.670 175.821 176.600 -0.182 0.000 1.057 259 K CA 0.022 56.154 56.287 -0.258 0.000 0.971 259 K CB 0.574 32.888 32.500 -0.311 0.000 0.975 259 K HN 0.441 nan 8.250 nan 0.000 0.475 260 K N 5.708 126.003 120.400 -0.175 0.000 2.379 260 K HA 0.128 4.449 4.320 0.001 0.000 0.284 260 K C -2.014 174.523 176.600 -0.105 0.000 1.044 260 K CA -1.457 54.767 56.287 -0.105 0.000 0.974 260 K CB 0.487 32.942 32.500 -0.076 0.000 0.962 260 K HN 0.532 nan 8.250 nan 0.000 0.474 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.064 63.100 -0.061 0.000 0.800 261 P CB 0.000 31.674 31.700 -0.043 0.000 0.726