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 3d9d_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTME SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE MPVILCDSPS LQEKFLKPFI SGEGEPLASL MHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAMSAALVG AMAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEMAMQTKIY TTDVAVECVI DAMKAVGMKS YAKDMSFPRL LNEVMCYPLF DATA SEQUENCE NGGNIGLRRR QMQRVMALED YEPWAATYGS SK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.003 176.094 -0.152 0.000 1.182 2 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 2 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 3 D N 2.725 122.928 120.400 -0.328 0.000 2.886 3 D HA 0.610 5.252 4.640 0.004 0.000 0.216 3 D C -0.753 175.320 176.300 -0.378 0.000 1.256 3 D CA -0.248 53.629 54.000 -0.205 0.000 0.844 3 D CB 1.702 42.439 40.800 -0.104 0.000 1.669 3 D HN 0.472 nan 8.370 nan 0.000 0.513 4 F N 1.174 121.171 119.950 0.078 0.000 2.688 4 F HA 0.354 4.883 4.527 0.003 0.000 0.310 4 F C 0.795 176.679 175.800 0.139 0.000 1.098 4 F CA -0.500 57.586 58.000 0.143 0.000 1.228 4 F CB 0.575 39.662 39.000 0.145 0.000 1.042 4 F HN -0.038 nan 8.300 nan 0.000 0.557 5 K N 1.905 122.419 120.400 0.190 0.000 2.350 5 K HA 0.340 4.662 4.320 0.004 0.000 0.279 5 K C -0.255 176.386 176.600 0.067 0.000 1.027 5 K CA -0.068 56.296 56.287 0.129 0.000 0.969 5 K CB 0.889 33.438 32.500 0.081 0.000 0.954 5 K HN 0.103 nan 8.250 nan 0.000 0.474 6 L N 2.245 123.504 121.223 0.060 0.000 2.334 6 L HA 0.186 4.528 4.340 0.004 0.000 0.277 6 L C 0.655 177.510 176.870 -0.025 0.000 1.075 6 L CA -0.484 54.346 54.840 -0.018 0.000 0.804 6 L CB 1.467 43.524 42.059 -0.003 0.000 1.174 6 L HN 0.751 nan 8.230 nan 0.000 0.438 7 S N 1.653 117.312 115.700 -0.068 0.000 2.617 7 S HA 0.310 4.782 4.470 0.004 0.000 0.269 7 S C -1.930 172.658 174.600 -0.019 0.000 1.292 7 S CA -1.194 56.986 58.200 -0.033 0.000 1.010 7 S CB 1.201 64.384 63.200 -0.028 0.000 0.944 7 S HN 0.399 nan 8.310 nan 0.000 0.536 8 P HA -0.166 nan 4.420 nan 0.000 0.217 8 P C 1.800 179.117 177.300 0.029 0.000 1.151 8 P CA 1.843 64.954 63.100 0.020 0.000 0.849 8 P CB -0.203 31.511 31.700 0.024 0.000 0.787 9 S N -1.143 114.587 115.700 0.050 0.000 2.387 9 S HA -0.192 4.280 4.470 0.004 0.000 0.226 9 S C 2.034 176.684 174.600 0.084 0.000 1.026 9 S CA 0.929 59.196 58.200 0.111 0.000 0.972 9 S CB -1.104 62.213 63.200 0.195 0.000 0.814 9 S HN 0.169 nan 8.310 nan 0.000 0.477 10 Q N 0.812 120.542 119.800 -0.117 0.000 2.079 10 Q HA 0.123 4.465 4.340 0.004 0.000 0.200 10 Q C 2.282 178.219 176.000 -0.104 0.000 0.974 10 Q CA 1.529 57.126 55.803 -0.343 0.000 0.840 10 Q CB -0.446 27.981 28.738 -0.518 0.000 0.898 10 Q HN 0.546 nan 8.270 nan 0.000 0.430 11 L N 0.367 121.568 121.223 -0.036 0.000 2.017 11 L HA -0.215 4.127 4.340 0.004 0.000 0.208 11 L C 2.469 179.372 176.870 0.054 0.000 1.073 11 L CA 1.196 56.049 54.840 0.022 0.000 0.745 11 L CB -0.373 41.704 42.059 0.031 0.000 0.894 11 L HN 0.217 nan 8.230 nan 0.000 0.432 12 E N 0.719 120.954 120.200 0.058 0.000 2.118 12 E HA -0.225 4.127 4.350 0.004 0.000 0.195 12 E C 2.085 178.755 176.600 0.117 0.000 0.992 12 E CA 1.591 58.041 56.400 0.085 0.000 0.804 12 E CB -0.136 29.605 29.700 0.069 0.000 0.741 12 E HN 0.371 nan 8.360 nan 0.000 0.458 13 A N 0.913 123.798 122.820 0.107 0.000 1.902 13 A HA -0.205 4.117 4.320 0.004 0.000 0.217 13 A C 2.329 180.011 177.584 0.162 0.000 1.181 13 A CA 1.818 53.938 52.037 0.137 0.000 0.623 13 A CB -0.642 18.456 19.000 0.164 0.000 0.818 13 A HN 0.296 nan 8.150 nan 0.000 0.443 14 R N -0.605 119.967 120.500 0.119 0.000 2.062 14 R HA -0.125 4.218 4.340 0.004 0.000 0.231 14 R C 2.484 178.868 176.300 0.140 0.000 1.136 14 R CA 1.416 57.593 56.100 0.128 0.000 0.948 14 R CB -0.374 29.991 30.300 0.108 0.000 0.845 14 R HN 0.517 nan 8.270 nan 0.000 0.430 15 R N -0.362 120.217 120.500 0.131 0.000 2.096 15 R HA -0.263 4.079 4.340 0.004 0.000 0.240 15 R C 2.260 178.657 176.300 0.163 0.000 1.139 15 R CA 2.410 58.587 56.100 0.129 0.000 0.952 15 R CB -0.595 29.775 30.300 0.116 0.000 0.854 15 R HN 0.473 nan 8.270 nan 0.000 0.436 16 H N -0.295 118.836 119.070 0.103 0.000 2.321 16 H HA -0.022 4.536 4.556 0.003 0.000 0.300 16 H C 1.835 177.253 175.328 0.150 0.000 1.087 16 H CA 2.213 58.338 56.048 0.128 0.000 1.319 16 H CB -0.196 29.632 29.762 0.111 0.000 1.379 16 H HN 0.367 nan 8.280 nan 0.000 0.501 17 A N 0.582 123.531 122.820 0.215 0.000 1.908 17 A HA -0.236 4.087 4.320 0.004 0.000 0.218 17 A C 2.311 179.973 177.584 0.130 0.000 1.181 17 A CA 1.842 53.977 52.037 0.165 0.000 0.627 17 A CB -0.638 18.478 19.000 0.193 0.000 0.818 17 A HN 0.682 nan 8.150 nan 0.000 0.445 18 Q N -0.732 119.134 119.800 0.110 0.000 2.050 18 Q HA -0.138 4.204 4.340 0.004 0.000 0.202 18 Q C 2.490 178.517 176.000 0.045 0.000 0.980 18 Q CA 1.403 57.254 55.803 0.080 0.000 0.840 18 Q CB -0.419 28.365 28.738 0.077 0.000 0.898 18 Q HN 0.688 nan 8.270 nan 0.000 0.424 19 A N 0.716 123.559 122.820 0.038 0.000 1.883 19 A HA -0.221 4.102 4.320 0.004 0.000 0.217 19 A C 1.881 179.451 177.584 -0.023 0.000 1.186 19 A CA 1.436 53.482 52.037 0.014 0.000 0.624 19 A CB -0.839 18.181 19.000 0.034 0.000 0.822 19 A HN 0.464 nan 8.150 nan 0.000 0.444 20 F N 0.785 120.606 119.950 -0.214 0.000 2.146 20 F HA 0.022 4.551 4.527 0.003 0.000 0.298 20 F C 2.503 178.202 175.800 -0.168 0.000 1.096 20 F CA 1.143 58.959 58.000 -0.306 0.000 1.275 20 F CB -0.436 38.294 39.000 -0.451 0.000 1.008 20 F HN 0.249 nan 8.300 nan 0.000 0.480 21 A N 0.577 123.365 122.820 -0.054 0.000 1.877 21 A HA -0.246 4.077 4.320 0.004 0.000 0.216 21 A C 1.988 179.474 177.584 -0.163 0.000 1.186 21 A CA 2.201 54.172 52.037 -0.111 0.000 0.620 21 A CB -1.257 17.756 19.000 0.020 0.000 0.822 21 A HN 0.621 nan 8.150 nan 0.000 0.443 22 N N -0.910 117.729 118.700 -0.101 0.000 2.216 22 N HA -0.111 4.631 4.740 0.004 0.000 0.183 22 N C 1.840 177.288 175.510 -0.104 0.000 1.017 22 N CA 1.750 54.751 53.050 -0.081 0.000 0.861 22 N CB -0.173 38.291 38.487 -0.038 0.000 0.986 22 N HN 0.695 nan 8.380 nan 0.000 0.428 23 T N -2.490 111.985 114.554 -0.131 0.000 3.044 23 T HA 0.133 4.485 4.350 0.004 0.000 0.255 23 T C 1.748 176.348 174.700 -0.166 0.000 1.073 23 T CA 0.338 62.370 62.100 -0.113 0.000 1.125 23 T CB -0.066 68.763 68.868 -0.063 0.000 0.908 23 T HN -0.098 nan 8.240 nan 0.000 0.480 24 V N 0.463 120.170 119.914 -0.345 0.000 2.743 24 V HA 0.253 4.376 4.120 0.004 0.000 0.237 24 V C 2.400 178.351 176.094 -0.238 0.000 1.113 24 V CA 0.237 62.314 62.300 -0.373 0.000 1.141 24 V CB -0.326 30.995 31.823 -0.837 0.000 0.873 24 V HN 0.243 nan 8.190 nan 0.000 0.486 25 L N 1.369 122.346 121.223 -0.409 0.000 2.141 25 L HA -0.100 4.242 4.340 0.004 0.000 0.209 25 L C 2.838 179.573 176.870 -0.224 0.000 1.094 25 L CA 2.608 57.283 54.840 -0.274 0.000 0.763 25 L CB -1.470 40.455 42.059 -0.223 0.000 0.908 25 L HN 0.651 nan 8.230 nan 0.000 0.437 26 T N -3.335 111.116 114.554 -0.172 0.000 2.822 26 T HA -0.257 4.095 4.350 0.004 0.000 0.270 26 T C 1.743 176.355 174.700 -0.146 0.000 1.064 26 T CA 1.257 63.275 62.100 -0.137 0.000 1.131 26 T CB -0.356 68.451 68.868 -0.102 0.000 0.858 26 T HN 0.324 nan 8.240 nan 0.000 0.483 27 K N 1.054 121.390 120.400 -0.108 0.000 2.366 27 K HA 0.353 4.676 4.320 0.004 0.000 0.198 27 K C 2.701 179.173 176.600 -0.213 0.000 1.044 27 K CA 0.624 56.894 56.287 -0.027 0.000 0.973 27 K CB -0.229 32.402 32.500 0.218 0.000 0.767 27 K HN 0.459 nan 8.250 nan 0.000 0.475 28 A N 1.170 123.579 122.820 -0.685 0.000 1.933 28 A HA -0.184 4.138 4.320 0.004 0.000 0.218 28 A C 2.257 179.434 177.584 -0.679 0.000 1.175 28 A CA 1.853 53.217 52.037 -1.123 0.000 0.628 28 A CB -0.601 17.817 19.000 -0.969 0.000 0.814 28 A HN 0.231 nan 8.150 nan 0.000 0.444 29 S N -0.337 114.935 115.700 -0.714 0.000 2.370 29 S HA -0.116 4.356 4.470 0.004 0.000 0.226 29 S C 2.171 176.347 174.600 -0.707 0.000 1.033 29 S CA 1.599 59.135 58.200 -1.107 0.000 1.011 29 S CB -0.481 62.380 63.200 -0.564 0.000 0.852 29 S HN 0.860 nan 8.310 nan 0.000 0.457 30 A N 1.116 123.714 122.820 -0.371 0.000 2.024 30 A HA -0.112 4.210 4.320 0.004 0.000 0.220 30 A C 2.042 179.538 177.584 -0.146 0.000 1.164 30 A CA 1.652 53.568 52.037 -0.201 0.000 0.643 30 A CB -0.368 18.568 19.000 -0.105 0.000 0.806 30 A HN 0.608 nan 8.150 nan 0.000 0.451 31 E N -0.992 119.126 120.200 -0.136 0.000 2.099 31 E HA -0.061 4.291 4.350 0.004 0.000 0.191 31 E C 1.921 178.532 176.600 0.018 0.000 0.962 31 E CA 1.414 57.817 56.400 0.004 0.000 0.826 31 E CB -0.727 29.085 29.700 0.187 0.000 0.788 31 E HN 0.961 nan 8.360 nan 0.000 0.461 32 Y N 0.612 120.911 120.300 -0.002 0.000 2.457 32 Y HA 0.192 4.744 4.550 0.004 0.000 0.292 32 Y C 2.155 178.057 175.900 0.004 0.000 1.125 32 Y CA 0.736 58.842 58.100 0.010 0.000 1.254 32 Y CB -0.349 38.115 38.460 0.007 0.000 1.012 32 Y HN -0.211 nan 8.280 nan 0.000 0.555 33 S N 0.550 116.165 115.700 -0.142 0.000 2.419 33 S HA -0.190 4.283 4.470 0.004 0.000 0.233 33 S C 1.959 176.567 174.600 0.013 0.000 1.016 33 S CA 1.767 59.940 58.200 -0.044 0.000 0.974 33 S CB -0.735 62.363 63.200 -0.171 0.000 0.786 33 S HN 0.806 nan 8.310 nan 0.000 0.492 34 T N -0.499 114.057 114.554 0.003 0.000 3.113 34 T HA 0.088 4.440 4.350 0.004 0.000 0.256 34 T C 0.664 175.389 174.700 0.041 0.000 1.131 34 T CA 0.158 62.267 62.100 0.014 0.000 1.074 34 T CB -0.029 68.841 68.868 0.002 0.000 0.944 34 T HN 0.093 nan 8.240 nan 0.000 0.516 35 Q N 1.385 121.229 119.800 0.074 0.000 2.221 35 Q HA 0.335 4.678 4.340 0.004 0.000 0.242 35 Q C 1.155 177.198 176.000 0.072 0.000 0.940 35 Q CA -0.289 55.561 55.803 0.078 0.000 0.896 35 Q CB 1.713 30.515 28.738 0.107 0.000 1.226 35 Q HN 0.636 nan 8.270 nan 0.000 0.463 36 K N -0.493 119.943 120.400 0.059 0.000 2.308 36 K HA 0.049 4.372 4.320 0.004 0.000 0.197 36 K C -0.063 176.568 176.600 0.052 0.000 1.049 36 K CA 0.592 56.908 56.287 0.048 0.000 0.991 36 K CB 0.472 32.994 32.500 0.037 0.000 0.836 36 K HN 0.549 nan 8.250 nan 0.000 0.500 37 D N -0.611 119.826 120.400 0.062 0.000 2.579 37 D HA 0.053 4.696 4.640 0.004 0.000 0.257 37 D C 0.482 176.830 176.300 0.080 0.000 1.176 37 D CA -0.691 53.346 54.000 0.062 0.000 0.914 37 D CB 1.061 41.894 40.800 0.055 0.000 1.431 37 D HN -0.239 nan 8.370 nan 0.000 0.454 38 Q N -0.313 119.533 119.800 0.078 0.000 2.062 38 Q HA -0.154 4.188 4.340 0.004 0.000 0.209 38 Q C 1.856 177.940 176.000 0.141 0.000 0.996 38 Q CA 1.428 57.286 55.803 0.091 0.000 0.859 38 Q CB -0.389 28.390 28.738 0.069 0.000 0.920 38 Q HN 0.556 nan 8.270 nan 0.000 0.415 39 L N 0.837 122.142 121.223 0.136 0.000 2.012 39 L HA -0.152 4.190 4.340 0.004 0.000 0.210 39 L C 2.261 179.243 176.870 0.187 0.000 1.073 39 L CA 1.948 56.888 54.840 0.167 0.000 0.748 39 L CB -0.846 41.239 42.059 0.044 0.000 0.891 39 L HN 0.039 nan 8.230 nan 0.000 0.431 40 S N -0.445 115.326 115.700 0.118 0.000 2.370 40 S HA -0.194 4.278 4.470 0.004 0.000 0.226 40 S C 2.001 176.689 174.600 0.146 0.000 1.033 40 S CA 1.475 59.738 58.200 0.106 0.000 1.011 40 S CB -0.352 62.894 63.200 0.077 0.000 0.852 40 S HN 0.459 nan 8.310 nan 0.000 0.457 41 R N -0.174 120.425 120.500 0.165 0.000 2.081 41 R HA -0.063 4.279 4.340 0.004 0.000 0.235 41 R C 2.111 178.544 176.300 0.223 0.000 1.131 41 R CA 1.458 57.667 56.100 0.181 0.000 0.960 41 R CB -0.523 29.852 30.300 0.124 0.000 0.856 41 R HN 0.402 nan 8.270 nan 0.000 0.436 42 F N 2.366 122.377 119.950 0.102 0.000 2.065 42 F HA -0.270 4.259 4.527 0.002 0.000 0.298 42 F C 2.168 178.154 175.800 0.309 0.000 1.112 42 F CA 1.768 59.870 58.000 0.170 0.000 1.212 42 F CB -0.440 38.641 39.000 0.135 0.000 0.975 42 F HN -0.011 nan 8.300 nan 0.000 0.476 43 Q N -0.048 119.833 119.800 0.134 0.000 2.135 43 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 43 Q C 2.344 178.322 176.000 -0.036 0.000 0.981 43 Q CA 1.565 57.370 55.803 0.003 0.000 0.856 43 Q CB -0.595 28.169 28.738 0.045 0.000 0.902 43 Q HN 0.539 nan 8.270 nan 0.000 0.425 44 A N 0.893 123.760 122.820 0.078 0.000 2.125 44 A HA -0.140 4.183 4.320 0.004 0.000 0.219 44 A C 2.140 179.871 177.584 0.244 0.000 1.156 44 A CA 1.618 53.738 52.037 0.138 0.000 0.671 44 A CB -0.620 18.494 19.000 0.191 0.000 0.794 44 A HN 0.517 nan 8.150 nan 0.000 0.459 45 T N -3.419 111.264 114.554 0.214 0.000 3.081 45 T HA 0.035 4.387 4.350 0.004 0.000 0.255 45 T C 1.740 176.598 174.700 0.263 0.000 1.113 45 T CA 0.637 62.948 62.100 0.352 0.000 1.082 45 T CB -0.247 68.793 68.868 0.286 0.000 0.939 45 T HN 0.494 nan 8.240 nan 0.000 0.506 46 R N 2.060 122.454 120.500 -0.176 0.000 2.113 46 R HA -0.090 4.252 4.340 0.004 0.000 0.244 46 R C -0.838 175.306 176.300 -0.260 0.000 1.142 46 R CA 2.067 57.753 56.100 -0.690 0.000 0.953 46 R CB -1.190 28.363 30.300 -1.245 0.000 0.860 46 R HN 0.367 nan 8.270 nan 0.000 0.438 47 P HA -0.107 nan 4.420 nan 0.000 0.222 47 P C 0.524 177.655 177.300 -0.282 0.000 1.147 47 P CA 1.286 64.209 63.100 -0.296 0.000 0.790 47 P CB -0.044 31.372 31.700 -0.474 0.000 0.780 48 F N -2.755 117.245 119.950 0.083 0.000 2.219 48 F HA -0.047 4.482 4.527 0.003 0.000 0.294 48 F C 2.472 178.439 175.800 0.277 0.000 1.086 48 F CA 0.781 58.870 58.000 0.148 0.000 1.330 48 F CB -1.394 37.683 39.000 0.128 0.000 1.047 48 F HN -0.166 nan 8.300 nan 0.000 0.495 49 Y N 1.430 121.937 120.300 0.345 0.000 2.151 49 Y HA -0.321 4.232 4.550 0.005 0.000 0.284 49 Y C 2.744 178.782 175.900 0.231 0.000 1.166 49 Y CA 1.946 60.245 58.100 0.333 0.000 1.163 49 Y CB -0.398 38.341 38.460 0.466 0.000 0.974 49 Y HN -0.066 nan 8.280 nan 0.000 0.511 50 R N 0.734 121.361 120.500 0.211 0.000 2.094 50 R HA -0.202 4.141 4.340 0.004 0.000 0.239 50 R C 2.039 178.384 176.300 0.075 0.000 1.137 50 R CA 2.223 58.370 56.100 0.077 0.000 0.943 50 R CB -0.595 29.699 30.300 -0.009 0.000 0.850 50 R HN 0.248 nan 8.270 nan 0.000 0.433 51 E N 0.075 120.356 120.200 0.135 0.000 2.160 51 E HA -0.156 4.196 4.350 0.004 0.000 0.195 51 E C 1.864 178.673 176.600 0.349 0.000 0.991 51 E CA 1.403 57.972 56.400 0.282 0.000 0.810 51 E CB -0.372 29.519 29.700 0.317 0.000 0.742 51 E HN 0.534 nan 8.360 nan 0.000 0.466 52 A N 0.744 123.677 122.820 0.189 0.000 1.898 52 A HA -0.117 4.205 4.320 0.004 0.000 0.216 52 A C 2.615 180.098 177.584 -0.168 0.000 1.181 52 A CA 1.301 53.221 52.037 -0.196 0.000 0.620 52 A CB -0.622 18.275 19.000 -0.172 0.000 0.819 52 A HN 0.136 nan 8.150 nan 0.000 0.442 53 V N 0.202 120.019 119.914 -0.161 0.000 2.287 53 V HA -0.282 3.840 4.120 0.004 0.000 0.248 53 V C 2.664 178.748 176.094 -0.017 0.000 1.053 53 V CA 2.384 64.620 62.300 -0.107 0.000 1.027 53 V CB -0.806 30.961 31.823 -0.094 0.000 0.646 53 V HN 0.678 nan 8.190 nan 0.000 0.447 54 R N -0.761 119.761 120.500 0.036 0.000 2.120 54 R HA -0.173 4.169 4.340 0.004 0.000 0.234 54 R C 2.043 178.359 176.300 0.027 0.000 1.123 54 R CA 1.562 57.686 56.100 0.040 0.000 0.975 54 R CB -0.210 30.130 30.300 0.067 0.000 0.866 54 R HN 0.607 nan 8.270 nan 0.000 0.446 55 H N -1.390 117.677 119.070 -0.005 0.000 2.547 55 H HA 0.181 4.739 4.556 0.003 0.000 0.266 55 H C 1.062 176.403 175.328 0.022 0.000 0.988 55 H CA 0.946 57.016 56.048 0.036 0.000 1.147 55 H CB 0.706 30.436 29.762 -0.054 0.000 1.365 55 H HN 0.557 nan 8.280 nan 0.000 0.589 56 G N -0.054 108.768 108.800 0.037 0.000 2.176 56 G HA2 -0.303 3.659 3.960 0.004 0.000 0.253 56 G HA3 -0.303 3.659 3.960 0.004 0.000 0.253 56 G C 1.158 176.040 174.900 -0.030 0.000 0.979 56 G CA 0.447 45.540 45.100 -0.012 0.000 0.641 56 G HN 0.426 nan 8.290 nan 0.000 0.530 57 L N 0.266 121.454 121.223 -0.057 0.000 2.201 57 L HA 0.042 4.385 4.340 0.004 0.000 0.212 57 L C 2.739 179.583 176.870 -0.042 0.000 1.105 57 L CA 0.946 55.739 54.840 -0.079 0.000 0.775 57 L CB -0.347 41.585 42.059 -0.213 0.000 0.913 57 L HN 0.306 nan 8.230 nan 0.000 0.440 58 I N -0.381 120.164 120.570 -0.042 0.000 2.480 58 I HA -0.194 3.979 4.170 0.004 0.000 0.251 58 I C 2.426 178.581 176.117 0.064 0.000 1.124 58 I CA 1.050 62.368 61.300 0.030 0.000 1.444 58 I CB -0.811 37.219 38.000 0.050 0.000 1.098 58 I HN 0.248 nan 8.210 nan 0.000 0.428 59 K N 1.572 121.995 120.400 0.038 0.000 2.103 59 K HA -0.141 4.182 4.320 0.004 0.000 0.207 59 K C 2.029 178.635 176.600 0.010 0.000 1.048 59 K CA 1.521 57.829 56.287 0.034 0.000 0.930 59 K CB 0.007 32.513 32.500 0.010 0.000 0.716 59 K HN 0.261 nan 8.250 nan 0.000 0.444 60 A N 0.532 123.348 122.820 -0.007 0.000 2.172 60 A HA -0.108 4.214 4.320 0.004 0.000 0.216 60 A C 1.491 179.072 177.584 -0.006 0.000 1.154 60 A CA 0.930 52.955 52.037 -0.020 0.000 0.701 60 A CB -0.135 18.849 19.000 -0.026 0.000 0.789 60 A HN 0.320 nan 8.150 nan 0.000 0.465 61 Q N -0.550 119.257 119.800 0.011 0.000 2.403 61 Q HA 0.153 4.495 4.340 0.004 0.000 0.203 61 Q C -0.307 175.686 176.000 -0.011 0.000 0.932 61 Q CA 0.392 56.199 55.803 0.007 0.000 0.945 61 Q CB -0.009 28.741 28.738 0.020 0.000 1.045 61 Q HN 0.373 nan 8.270 nan 0.000 0.511 62 V N 2.319 122.230 119.914 -0.006 0.000 2.487 62 V HA 0.304 4.426 4.120 0.004 0.000 0.298 62 V C -2.359 173.724 176.094 -0.018 0.000 1.028 62 V CA -2.284 60.011 62.300 -0.008 0.000 0.860 62 V CB 1.939 33.775 31.823 0.021 0.000 0.991 62 V HN -0.071 nan 8.190 nan 0.000 0.427 63 P HA 0.129 nan 4.420 nan 0.000 0.264 63 P C 1.187 178.471 177.300 -0.027 0.000 1.179 63 P CA 0.404 63.486 63.100 -0.030 0.000 0.763 63 P CB 0.639 32.323 31.700 -0.026 0.000 0.806 64 I N 5.251 125.797 120.570 -0.040 0.000 2.145 64 I HA -0.251 3.922 4.170 0.004 0.000 0.244 64 I C -0.579 175.525 176.117 -0.022 0.000 1.075 64 I CA 2.055 63.334 61.300 -0.036 0.000 1.332 64 I CB -1.605 36.366 38.000 -0.049 0.000 1.033 64 I HN 0.490 nan 8.210 nan 0.000 0.410 65 P HA -0.141 nan 4.420 nan 0.000 0.223 65 P C 1.128 178.425 177.300 -0.005 0.000 1.144 65 P CA 1.141 64.233 63.100 -0.013 0.000 0.783 65 P CB 0.078 31.770 31.700 -0.013 0.000 0.771 66 L N -2.434 118.787 121.223 -0.003 0.000 2.700 66 L HA 0.405 4.748 4.340 0.004 0.000 0.234 66 L C 1.573 178.453 176.870 0.016 0.000 1.156 66 L CA 0.687 55.532 54.840 0.008 0.000 0.946 66 L CB -0.865 41.199 42.059 0.008 0.000 1.216 66 L HN 0.116 nan 8.230 nan 0.000 0.493 67 G N -1.664 107.141 108.800 0.008 0.000 2.194 67 G HA2 -0.226 3.736 3.960 0.004 0.000 0.236 67 G HA3 -0.226 3.736 3.960 0.004 0.000 0.236 67 G C 0.756 175.662 174.900 0.010 0.000 0.987 67 G CA -0.027 45.079 45.100 0.011 0.000 0.635 67 G HN 0.629 nan 8.290 nan 0.000 0.520 68 G N -0.868 107.936 108.800 0.006 0.000 2.510 68 G HA2 0.599 4.561 3.960 0.004 0.000 0.280 68 G HA3 0.599 4.561 3.960 0.004 0.000 0.280 68 G C 0.968 175.854 174.900 -0.023 0.000 1.386 68 G CA 1.129 46.230 45.100 0.001 0.000 1.047 68 G HN 1.237 nan 8.290 nan 0.000 0.527 69 T N -2.757 111.776 114.554 -0.035 0.000 3.170 69 T HA 0.314 4.666 4.350 0.004 0.000 0.288 69 T C 0.831 175.476 174.700 -0.091 0.000 0.992 69 T CA -0.240 61.822 62.100 -0.063 0.000 0.909 69 T CB -0.201 68.626 68.868 -0.068 0.000 1.133 69 T HN 0.378 nan 8.240 nan 0.000 0.530 70 M N 2.318 121.872 119.600 -0.077 0.000 2.303 70 M HA 0.184 4.666 4.480 0.004 0.000 0.350 70 M C 0.777 176.981 176.300 -0.159 0.000 1.518 70 M CA 0.498 55.739 55.300 -0.099 0.000 1.070 70 M CB 0.559 33.123 32.600 -0.059 0.000 1.910 70 M HN 0.208 nan 8.290 nan 0.000 0.458 71 E N 2.221 122.244 120.200 -0.295 0.000 2.122 71 E HA 0.023 4.375 4.350 0.004 0.000 0.190 71 E C 0.086 176.508 176.600 -0.296 0.000 0.977 71 E CA 0.667 56.805 56.400 -0.437 0.000 0.820 71 E CB 0.344 29.473 29.700 -0.952 0.000 0.770 71 E HN 0.856 nan 8.360 nan 0.000 0.462 72 S N -1.465 114.122 115.700 -0.188 0.000 2.656 72 S HA 0.118 4.590 4.470 0.004 0.000 0.265 72 S C -0.089 174.530 174.600 0.031 0.000 1.110 72 S CA -0.795 57.399 58.200 -0.010 0.000 0.821 72 S CB 0.453 63.711 63.200 0.096 0.000 1.099 72 S HN -0.043 nan 8.310 nan 0.000 0.471 73 L N 1.479 122.710 121.223 0.014 0.000 2.156 73 L HA 0.181 4.523 4.340 0.004 0.000 0.208 73 L C 2.640 179.497 176.870 -0.021 0.000 1.095 73 L CA 1.372 56.217 54.840 0.008 0.000 0.770 73 L CB -1.145 40.919 42.059 0.009 0.000 0.914 73 L HN 0.732 nan 8.230 nan 0.000 0.439 74 V N -0.957 118.902 119.914 -0.092 0.000 2.295 74 V HA -0.327 3.795 4.120 0.004 0.000 0.246 74 V C 2.449 178.410 176.094 -0.221 0.000 1.049 74 V CA 1.691 63.808 62.300 -0.305 0.000 1.024 74 V CB -0.708 30.801 31.823 -0.523 0.000 0.648 74 V HN 0.452 nan 8.190 nan 0.000 0.447 75 H N 0.013 118.979 119.070 -0.173 0.000 2.319 75 H HA -0.222 4.336 4.556 0.004 0.000 0.297 75 H C 2.307 177.612 175.328 -0.038 0.000 1.097 75 H CA 2.122 58.111 56.048 -0.098 0.000 1.285 75 H CB -0.152 29.569 29.762 -0.069 0.000 1.368 75 H HN 0.498 nan 8.280 nan 0.000 0.495 76 E N 0.235 120.503 120.200 0.113 0.000 2.077 76 E HA -0.141 4.211 4.350 0.004 0.000 0.193 76 E C 2.251 178.910 176.600 0.099 0.000 0.989 76 E CA 1.589 58.042 56.400 0.089 0.000 0.800 76 E CB -0.181 29.553 29.700 0.057 0.000 0.746 76 E HN 0.276 nan 8.360 nan 0.000 0.452 77 S N -0.229 115.519 115.700 0.080 0.000 2.368 77 S HA -0.086 4.386 4.470 0.004 0.000 0.225 77 S C 1.924 176.644 174.600 0.201 0.000 1.030 77 S CA 1.212 59.499 58.200 0.145 0.000 0.999 77 S CB -0.319 62.993 63.200 0.187 0.000 0.844 77 S HN 0.305 nan 8.310 nan 0.000 0.459 78 I N 1.188 121.850 120.570 0.154 0.000 2.226 78 I HA -0.200 3.972 4.170 0.004 0.000 0.245 78 I C 2.040 178.265 176.117 0.180 0.000 1.100 78 I CA 1.206 62.619 61.300 0.188 0.000 1.374 78 I CB -0.368 37.682 38.000 0.084 0.000 1.057 78 I HN 0.255 nan 8.210 nan 0.000 0.413 79 I N 0.416 121.082 120.570 0.160 0.000 2.142 79 I HA -0.309 3.863 4.170 0.004 0.000 0.240 79 I C 2.447 178.693 176.117 0.215 0.000 1.078 79 I CA 1.514 62.919 61.300 0.176 0.000 1.343 79 I CB -0.292 37.802 38.000 0.157 0.000 1.046 79 I HN 0.192 nan 8.210 nan 0.000 0.405 80 L N 0.241 121.602 121.223 0.231 0.000 2.079 80 L HA -0.242 4.100 4.340 0.004 0.000 0.210 80 L C 2.588 179.682 176.870 0.373 0.000 1.081 80 L CA 1.500 56.539 54.840 0.331 0.000 0.752 80 L CB -0.702 41.494 42.059 0.228 0.000 0.896 80 L HN 0.369 nan 8.230 nan 0.000 0.433 81 E N 0.179 120.531 120.200 0.253 0.000 2.077 81 E HA -0.224 4.128 4.350 0.004 0.000 0.193 81 E C 2.023 178.765 176.600 0.236 0.000 0.989 81 E CA 1.079 57.615 56.400 0.226 0.000 0.800 81 E CB 0.206 30.021 29.700 0.192 0.000 0.746 81 E HN 0.387 nan 8.360 nan 0.000 0.452 82 E N 0.414 120.742 120.200 0.213 0.000 2.072 82 E HA -0.166 4.186 4.350 0.004 0.000 0.191 82 E C 2.180 178.879 176.600 0.166 0.000 0.985 82 E CA 0.562 57.067 56.400 0.175 0.000 0.801 82 E CB -0.226 29.570 29.700 0.160 0.000 0.750 82 E HN 0.247 nan 8.360 nan 0.000 0.452 83 L N -0.207 121.130 121.223 0.190 0.000 2.027 83 L HA -0.104 4.238 4.340 0.004 0.000 0.206 83 L C 2.241 179.118 176.870 0.012 0.000 1.074 83 L CA 1.463 56.365 54.840 0.103 0.000 0.745 83 L CB -0.848 41.265 42.059 0.091 0.000 0.898 83 L HN 0.055 nan 8.230 nan 0.000 0.433 84 F N -0.789 119.243 119.950 0.136 0.000 2.407 84 F HA -0.010 4.519 4.527 0.003 0.000 0.299 84 F C 2.312 178.182 175.800 0.117 0.000 1.097 84 F CA 0.723 58.808 58.000 0.143 0.000 1.422 84 F CB -0.746 38.346 39.000 0.152 0.000 1.067 84 F HN 0.042 nan 8.300 nan 0.000 0.539 85 A N -0.704 122.258 122.820 0.237 0.000 2.216 85 A HA 0.016 4.338 4.320 0.004 0.000 0.214 85 A C 1.985 179.620 177.584 0.085 0.000 1.160 85 A CA 1.592 53.722 52.037 0.155 0.000 0.725 85 A CB -0.589 18.494 19.000 0.138 0.000 0.784 85 A HN 0.227 nan 8.150 nan 0.000 0.472 86 V N -1.660 118.288 119.914 0.056 0.000 3.029 86 V HA 0.220 4.342 4.120 0.004 0.000 0.230 86 V C 0.105 176.185 176.094 -0.022 0.000 1.254 86 V CA 0.984 63.286 62.300 0.003 0.000 1.276 86 V CB 0.622 32.439 31.823 -0.010 0.000 1.080 86 V HN 0.515 nan 8.190 nan 0.000 0.495 87 E N -0.235 119.937 120.200 -0.046 0.000 2.454 87 E HA 0.303 4.655 4.350 0.004 0.000 0.315 87 E C -2.650 173.853 176.600 -0.162 0.000 0.907 87 E CA -1.188 55.171 56.400 -0.068 0.000 0.797 87 E CB 1.952 31.610 29.700 -0.069 0.000 1.396 87 E HN 0.060 nan 8.360 nan 0.000 0.389 88 P HA 0.097 nan 4.420 nan 0.000 0.229 88 P C -0.105 177.153 177.300 -0.071 0.000 1.160 88 P CA 0.550 63.530 63.100 -0.199 0.000 0.777 88 P CB 0.232 32.096 31.700 0.274 0.000 0.814 89 A N -0.397 122.390 122.820 -0.054 0.000 2.540 89 A HA 0.208 4.530 4.320 0.004 0.000 0.239 89 A C 1.379 178.996 177.584 0.055 0.000 1.061 89 A CA 1.269 53.284 52.037 -0.037 0.000 0.758 89 A CB -0.990 17.927 19.000 -0.138 0.000 0.991 89 A HN 0.215 nan 8.150 nan 0.000 0.502 90 T N 1.546 116.209 114.554 0.182 0.000 12.380 90 T HA -0.301 4.051 4.350 0.004 0.000 0.415 90 T C 1.920 176.794 174.700 0.290 0.000 1.471 90 T CA 2.331 64.628 62.100 0.328 0.000 2.420 90 T CB -1.830 67.270 68.868 0.386 0.000 2.818 90 T HN 0.951 nan 8.240 nan 0.000 0.798 91 S N 0.671 116.427 115.700 0.094 0.000 2.372 91 S HA -0.153 4.319 4.470 0.004 0.000 0.227 91 S C 1.747 176.454 174.600 0.178 0.000 1.044 91 S CA 1.875 60.041 58.200 -0.057 0.000 1.050 91 S CB -0.428 62.332 63.200 -0.733 0.000 0.901 91 S HN 0.566 nan 8.310 nan 0.000 0.447 92 I N 1.831 122.548 120.570 0.245 0.000 2.264 92 I HA -0.189 3.983 4.170 0.004 0.000 0.248 92 I C 2.078 178.390 176.117 0.325 0.000 1.111 92 I CA 1.570 63.135 61.300 0.441 0.000 1.382 92 I CB -0.717 37.516 38.000 0.389 0.000 1.060 92 I HN 0.228 nan 8.210 nan 0.000 0.418 93 T N 0.702 115.444 114.554 0.313 0.000 2.857 93 T HA -0.042 4.310 4.350 0.004 0.000 0.266 93 T C 2.009 176.935 174.700 0.376 0.000 1.048 93 T CA 1.750 64.019 62.100 0.282 0.000 1.139 93 T CB -0.330 68.704 68.868 0.276 0.000 0.874 93 T HN 0.319 nan 8.240 nan 0.000 0.455 94 I N 1.878 122.724 120.570 0.461 0.000 2.179 94 I HA -0.167 4.005 4.170 0.004 0.000 0.242 94 I C 2.743 179.014 176.117 0.256 0.000 1.088 94 I CA 1.183 62.716 61.300 0.389 0.000 1.357 94 I CB -0.638 37.521 38.000 0.265 0.000 1.051 94 I HN 0.185 nan 8.210 nan 0.000 0.409 95 V N -0.694 119.374 119.914 0.257 0.000 2.453 95 V HA -0.066 4.056 4.120 0.004 0.000 0.247 95 V C 2.594 178.743 176.094 0.093 0.000 1.048 95 V CA 1.417 63.823 62.300 0.176 0.000 1.049 95 V CB -1.134 30.820 31.823 0.218 0.000 0.672 95 V HN 0.296 nan 8.190 nan 0.000 0.457 96 A N 0.687 123.577 122.820 0.116 0.000 1.933 96 A HA -0.155 4.167 4.320 0.004 0.000 0.218 96 A C 2.348 179.930 177.584 -0.003 0.000 1.175 96 A CA 2.641 54.700 52.037 0.036 0.000 0.628 96 A CB -1.356 17.672 19.000 0.047 0.000 0.814 96 A HN 0.562 nan 8.150 nan 0.000 0.444 97 T N 0.259 114.847 114.554 0.057 0.000 2.674 97 T HA -0.060 4.292 4.350 0.004 0.000 0.265 97 T C 2.262 176.914 174.700 -0.080 0.000 1.039 97 T CA 1.755 63.869 62.100 0.023 0.000 1.150 97 T CB -0.553 68.437 68.868 0.203 0.000 0.864 97 T HN 0.635 nan 8.240 nan 0.000 0.427 98 A N 1.275 124.079 122.820 -0.026 0.000 1.927 98 A HA -0.116 4.206 4.320 0.004 0.000 0.220 98 A C 2.309 179.814 177.584 -0.133 0.000 1.185 98 A CA 1.511 53.507 52.037 -0.070 0.000 0.639 98 A CB -0.979 18.009 19.000 -0.020 0.000 0.820 98 A HN 0.501 nan 8.150 nan 0.000 0.451 99 L N -1.012 120.123 121.223 -0.147 0.000 2.093 99 L HA -0.092 4.251 4.340 0.004 0.000 0.208 99 L C 2.572 179.296 176.870 -0.244 0.000 1.085 99 L CA 1.504 56.202 54.840 -0.237 0.000 0.755 99 L CB -0.751 41.132 42.059 -0.292 0.000 0.904 99 L HN 0.490 nan 8.230 nan 0.000 0.435 100 G N -0.260 108.421 108.800 -0.198 0.000 2.422 100 G HA2 -0.208 3.754 3.960 0.004 0.000 0.218 100 G HA3 -0.208 3.754 3.960 0.004 0.000 0.218 100 G C 1.543 176.306 174.900 -0.230 0.000 1.140 100 G CA 0.364 45.350 45.100 -0.190 0.000 0.775 100 G HN 0.336 nan 8.290 nan 0.000 0.545 101 L N -0.307 120.750 121.223 -0.277 0.000 2.217 101 L HA 0.096 4.438 4.340 0.004 0.000 0.211 101 L C 2.946 179.700 176.870 -0.194 0.000 1.107 101 L CA 0.293 54.962 54.840 -0.286 0.000 0.783 101 L CB -0.305 41.551 42.059 -0.339 0.000 0.919 101 L HN 0.220 nan 8.230 nan 0.000 0.442 102 M N 0.050 119.537 119.600 -0.187 0.000 2.108 102 M HA -0.171 4.311 4.480 0.004 0.000 0.261 102 M C -0.371 175.843 176.300 -0.144 0.000 1.066 102 M CA 2.280 57.485 55.300 -0.159 0.000 1.107 102 M CB -1.107 31.387 32.600 -0.177 0.000 1.356 102 M HN 0.093 nan 8.290 nan 0.000 0.406 103 P HA -0.089 nan 4.420 nan 0.000 0.220 103 P C 1.480 178.704 177.300 -0.127 0.000 1.148 103 P CA 1.084 64.103 63.100 -0.135 0.000 0.803 103 P CB -0.035 31.582 31.700 -0.137 0.000 0.782 104 V N -0.359 119.476 119.914 -0.132 0.000 2.346 104 V HA -0.176 3.946 4.120 0.004 0.000 0.244 104 V C 2.350 178.404 176.094 -0.067 0.000 1.037 104 V CA 1.333 63.571 62.300 -0.103 0.000 1.029 104 V CB -1.029 30.739 31.823 -0.093 0.000 0.663 104 V HN 0.021 nan 8.190 nan 0.000 0.454 105 I N -0.150 120.376 120.570 -0.073 0.000 2.236 105 I HA -0.305 3.867 4.170 0.004 0.000 0.249 105 I C 2.080 178.163 176.117 -0.056 0.000 1.102 105 I CA 1.810 63.076 61.300 -0.056 0.000 1.365 105 I CB -0.219 37.741 38.000 -0.067 0.000 1.051 105 I HN 0.284 nan 8.210 nan 0.000 0.420 106 L N 0.063 121.241 121.223 -0.074 0.000 2.529 106 L HA 0.055 4.398 4.340 0.004 0.000 0.223 106 L C 1.535 178.356 176.870 -0.081 0.000 1.113 106 L CA -0.459 54.333 54.840 -0.080 0.000 0.861 106 L CB -0.217 41.782 42.059 -0.101 0.000 1.012 106 L HN 0.459 nan 8.230 nan 0.000 0.461 107 C N -1.237 118.019 119.300 -0.074 0.000 2.639 107 C HA 0.110 4.572 4.460 0.004 0.000 0.360 107 C C 1.064 176.024 174.990 -0.049 0.000 1.351 107 C CA -0.707 58.270 59.018 -0.069 0.000 2.408 107 C CB 0.464 28.162 27.740 -0.071 0.000 2.517 107 C HN 0.316 nan 8.230 nan 0.000 0.696 108 D N 0.850 121.224 120.400 -0.042 0.000 2.491 108 D HA 0.100 4.742 4.640 0.004 0.000 0.228 108 D C 0.105 176.397 176.300 -0.014 0.000 1.183 108 D CA 0.511 54.493 54.000 -0.029 0.000 0.827 108 D CB 0.402 41.183 40.800 -0.031 0.000 0.989 108 D HN 0.624 nan 8.370 nan 0.000 0.494 109 S N 1.342 117.037 115.700 -0.008 0.000 2.516 109 S HA 0.310 4.782 4.470 0.004 0.000 0.268 109 S C -1.789 172.825 174.600 0.023 0.000 1.251 109 S CA -1.654 56.550 58.200 0.008 0.000 1.153 109 S CB 1.377 64.582 63.200 0.009 0.000 1.009 109 S HN -0.207 nan 8.310 nan 0.000 0.479 110 P HA -0.173 nan 4.420 nan 0.000 0.216 110 P C 1.842 179.166 177.300 0.041 0.000 1.153 110 P CA 1.362 64.478 63.100 0.027 0.000 0.858 110 P CB 0.043 31.753 31.700 0.018 0.000 0.789 111 S N -0.928 114.797 115.700 0.042 0.000 2.359 111 S HA -0.185 4.287 4.470 0.004 0.000 0.224 111 S C 1.923 176.573 174.600 0.083 0.000 1.035 111 S CA 1.230 59.460 58.200 0.050 0.000 1.018 111 S CB -1.375 61.851 63.200 0.044 0.000 0.876 111 S HN -0.075 nan 8.310 nan 0.000 0.448 112 L N 1.861 123.150 121.223 0.111 0.000 2.012 112 L HA -0.089 4.253 4.340 0.004 0.000 0.210 112 L C 2.739 179.761 176.870 0.253 0.000 1.073 112 L CA 2.091 57.056 54.840 0.209 0.000 0.748 112 L CB -1.404 40.733 42.059 0.129 0.000 0.891 112 L HN 0.486 nan 8.230 nan 0.000 0.431 113 Q N -0.988 118.897 119.800 0.141 0.000 2.030 113 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 113 Q C 2.126 178.202 176.000 0.126 0.000 0.986 113 Q CA 1.737 57.615 55.803 0.124 0.000 0.843 113 Q CB -0.460 28.315 28.738 0.062 0.000 0.904 113 Q HN 0.549 nan 8.270 nan 0.000 0.420 114 E N 1.653 121.903 120.200 0.082 0.000 2.086 114 E HA -0.300 4.052 4.350 0.004 0.000 0.200 114 E C 1.909 178.530 176.600 0.035 0.000 1.012 114 E CA 1.711 58.142 56.400 0.052 0.000 0.812 114 E CB -0.070 29.647 29.700 0.028 0.000 0.743 114 E HN 0.248 nan 8.360 nan 0.000 0.453 115 K N -0.934 119.473 120.400 0.010 0.000 2.025 115 K HA -0.118 4.204 4.320 0.004 0.000 0.207 115 K C 2.185 178.677 176.600 -0.181 0.000 1.049 115 K CA 1.501 57.701 56.287 -0.146 0.000 0.933 115 K CB -0.237 32.093 32.500 -0.282 0.000 0.714 115 K HN 0.088 nan 8.250 nan 0.000 0.438 116 F N 0.686 120.685 119.950 0.081 0.000 2.569 116 F HA 0.105 4.632 4.527 0.001 0.000 0.295 116 F C 1.703 177.639 175.800 0.226 0.000 1.115 116 F CA 0.424 58.501 58.000 0.129 0.000 1.450 116 F CB 0.198 39.253 39.000 0.092 0.000 1.107 116 F HN -0.057 nan 8.300 nan 0.000 0.563 117 L N -0.521 120.901 121.223 0.332 0.000 2.509 117 L HA -0.011 4.331 4.340 0.004 0.000 0.222 117 L C 2.257 179.305 176.870 0.296 0.000 1.123 117 L CA 0.346 55.391 54.840 0.341 0.000 0.856 117 L CB -0.425 41.746 42.059 0.187 0.000 0.985 117 L HN 0.033 nan 8.230 nan 0.000 0.456 118 K N 1.336 121.835 120.400 0.165 0.000 2.032 118 K HA -0.209 4.113 4.320 0.004 0.000 0.218 118 K C -0.619 176.002 176.600 0.035 0.000 1.054 118 K CA 2.119 58.448 56.287 0.070 0.000 0.941 118 K CB -0.739 31.766 32.500 0.008 0.000 0.720 118 K HN 0.180 nan 8.250 nan 0.000 0.449 119 P HA -0.082 nan 4.420 nan 0.000 0.223 119 P C 0.669 177.811 177.300 -0.263 0.000 1.151 119 P CA 1.109 64.084 63.100 -0.208 0.000 0.787 119 P CB -0.009 31.465 31.700 -0.377 0.000 0.788 120 F N -0.063 119.931 119.950 0.073 0.000 2.367 120 F HA 0.075 4.603 4.527 0.002 0.000 0.298 120 F C 2.058 177.885 175.800 0.045 0.000 1.094 120 F CA 0.740 58.785 58.000 0.075 0.000 1.409 120 F CB -0.849 38.201 39.000 0.083 0.000 1.064 120 F HN -0.126 nan 8.300 nan 0.000 0.528 121 I N -2.575 118.098 120.570 0.171 0.000 3.883 121 I HA 0.128 4.300 4.170 0.004 0.000 0.326 121 I C 1.933 178.075 176.117 0.042 0.000 1.283 121 I CA 0.576 61.933 61.300 0.095 0.000 1.161 121 I CB -0.507 37.541 38.000 0.082 0.000 1.012 121 I HN 0.018 nan 8.210 nan 0.000 0.421 122 S N 1.331 117.044 115.700 0.022 0.000 2.428 122 S HA 0.106 4.579 4.470 0.004 0.000 0.230 122 S C 1.874 176.473 174.600 -0.002 0.000 1.014 122 S CA 0.708 58.908 58.200 -0.001 0.000 0.957 122 S CB -0.681 62.507 63.200 -0.020 0.000 0.784 122 S HN 0.873 nan 8.310 nan 0.000 0.499 123 G N 1.473 110.275 108.800 0.003 0.000 2.136 123 G HA2 -0.248 3.714 3.960 0.004 0.000 0.242 123 G HA3 -0.248 3.714 3.960 0.004 0.000 0.242 123 G C -0.252 174.644 174.900 -0.006 0.000 0.989 123 G CA 0.367 45.465 45.100 -0.003 0.000 0.682 123 G HN 1.011 nan 8.290 nan 0.000 0.522 124 E N -1.005 119.191 120.200 -0.007 0.000 2.393 124 E HA 0.676 5.028 4.350 0.004 0.000 0.273 124 E C 0.720 177.323 176.600 0.005 0.000 0.918 124 E CA -0.394 56.003 56.400 -0.005 0.000 0.773 124 E CB 1.820 31.512 29.700 -0.012 0.000 1.275 124 E HN 1.769 nan 8.360 nan 0.000 0.451 125 G N 1.543 110.353 108.800 0.017 0.000 2.645 125 G HA2 -0.239 3.723 3.960 0.004 0.000 0.239 125 G HA3 -0.239 3.723 3.960 0.004 0.000 0.239 125 G C -0.645 174.327 174.900 0.121 0.000 1.331 125 G CA 0.187 45.314 45.100 0.045 0.000 0.890 125 G HN 0.604 nan 8.290 nan 0.000 0.572 126 E N 1.293 121.629 120.200 0.226 0.000 3.898 126 E HA 0.399 4.752 4.350 0.004 0.000 0.219 126 E C -2.428 174.548 176.600 0.628 0.000 1.207 126 E CA -1.162 55.558 56.400 0.533 0.000 1.240 126 E CB 1.579 31.619 29.700 0.567 0.000 1.239 126 E HN 0.515 nan 8.360 nan 0.000 0.422 127 P HA 0.160 nan 4.420 nan 0.000 0.275 127 P C -0.532 177.043 177.300 0.459 0.000 1.227 127 P CA -0.218 62.981 63.100 0.166 0.000 0.781 127 P CB 1.210 32.652 31.700 -0.429 0.000 0.906 128 L N 1.925 123.367 121.223 0.366 0.000 2.365 128 L HA 0.755 5.097 4.340 0.004 0.000 0.273 128 L C 0.243 177.359 176.870 0.410 0.000 1.000 128 L CA -0.914 54.100 54.840 0.289 0.000 0.819 128 L CB 2.049 44.039 42.059 -0.114 0.000 1.284 128 L HN 0.382 nan 8.230 nan 0.000 0.418 129 A N 1.890 124.855 122.820 0.241 0.000 2.356 129 A HA 0.843 5.165 4.320 0.004 0.000 0.323 129 A C -0.748 176.829 177.584 -0.013 0.000 1.119 129 A CA -0.517 51.547 52.037 0.045 0.000 0.790 129 A CB 2.017 20.834 19.000 -0.304 0.000 1.273 129 A HN 0.527 nan 8.150 nan 0.000 0.452 130 S N 0.400 116.087 115.700 -0.022 0.000 2.575 130 S HA 0.516 4.988 4.470 0.004 0.000 0.278 130 S C -1.729 172.845 174.600 -0.044 0.000 1.139 130 S CA -0.463 57.718 58.200 -0.032 0.000 0.954 130 S CB 1.113 64.311 63.200 -0.004 0.000 1.054 130 S HN 1.281 nan 8.310 nan 0.000 0.483 131 L N 6.079 127.261 121.223 -0.067 0.000 2.259 131 L HA 0.598 4.940 4.340 0.004 0.000 0.288 131 L C -0.694 176.196 176.870 0.033 0.000 1.051 131 L CA 0.060 54.864 54.840 -0.059 0.000 0.824 131 L CB 0.284 42.240 42.059 -0.172 0.000 1.206 131 L HN 0.774 nan 8.230 nan 0.000 0.429 132 M N 5.532 125.161 119.600 0.048 0.000 2.365 132 M HA 0.202 4.685 4.480 0.004 0.000 0.350 132 M C 0.517 176.862 176.300 0.075 0.000 1.274 132 M CA -0.050 55.293 55.300 0.072 0.000 1.252 132 M CB 0.335 32.982 32.600 0.077 0.000 1.297 132 M HN 0.665 nan 8.290 nan 0.000 0.438 133 H N 0.372 119.438 119.070 -0.007 0.000 2.373 133 H HA 0.271 4.829 4.556 0.004 0.000 0.290 133 H C 0.215 175.458 175.328 -0.142 0.000 0.989 133 H CA 0.256 56.231 56.048 -0.123 0.000 1.250 133 H CB 0.718 30.384 29.762 -0.161 0.000 1.477 133 H HN 0.459 nan 8.280 nan 0.000 0.551 134 S N 1.532 117.213 115.700 -0.031 0.000 2.563 134 S HA 0.068 4.540 4.470 0.004 0.000 0.284 134 S C -0.122 174.472 174.600 -0.010 0.000 1.331 134 S CA 0.238 58.431 58.200 -0.011 0.000 1.047 134 S CB 0.850 64.164 63.200 0.191 0.000 0.859 134 S HN 0.381 nan 8.310 nan 0.000 0.514 135 E N 1.391 121.590 120.200 -0.000 0.000 2.393 135 E HA 0.255 4.607 4.350 0.004 0.000 0.273 135 E C -2.087 174.510 176.600 -0.005 0.000 0.918 135 E CA -2.193 54.189 56.400 -0.029 0.000 0.773 135 E CB 1.288 30.950 29.700 -0.065 0.000 1.275 135 E HN 0.188 nan 8.360 nan 0.000 0.451 136 P HA -0.176 nan 4.420 nan 0.000 0.216 136 P C 0.357 177.636 177.300 -0.035 0.000 1.153 136 P CA 1.496 64.503 63.100 -0.156 0.000 0.858 136 P CB 0.107 31.664 31.700 -0.239 0.000 0.789 137 N N -1.124 117.566 118.700 -0.016 0.000 2.521 137 N HA 0.174 4.916 4.740 0.004 0.000 0.188 137 N C 0.594 176.118 175.510 0.023 0.000 1.146 137 N CA 0.303 53.357 53.050 0.006 0.000 0.893 137 N CB 0.032 38.522 38.487 0.006 0.000 0.975 137 N HN 0.155 nan 8.380 nan 0.000 0.451 138 G N 0.013 108.834 108.800 0.034 0.000 2.619 138 G HA2 -0.178 3.784 3.960 0.004 0.000 0.686 138 G HA3 -0.178 3.784 3.960 0.004 0.000 0.686 138 G C 0.210 175.112 174.900 0.003 0.000 1.256 138 G CA -0.200 44.918 45.100 0.030 0.000 0.826 138 G HN 0.144 nan 8.290 nan 0.000 0.619 139 T N -2.653 111.895 114.554 -0.009 0.000 3.087 139 T HA 0.593 4.945 4.350 0.004 0.000 0.283 139 T C 2.153 176.922 174.700 0.116 0.000 0.956 139 T CA 1.340 63.433 62.100 -0.012 0.000 0.894 139 T CB 0.659 69.404 68.868 -0.206 0.000 1.160 139 T HN 2.061 nan 8.240 nan 0.000 0.532 140 A N 2.644 125.511 122.820 0.078 0.000 2.024 140 A HA -0.006 4.316 4.320 0.004 0.000 0.220 140 A C 1.660 179.336 177.584 0.153 0.000 1.164 140 A CA 1.443 53.538 52.037 0.097 0.000 0.643 140 A CB -0.737 18.285 19.000 0.037 0.000 0.806 140 A HN 0.644 nan 8.150 nan 0.000 0.451 141 N N -0.475 118.313 118.700 0.146 0.000 2.238 141 N HA 0.065 4.807 4.740 0.004 0.000 0.222 141 N C 1.045 176.643 175.510 0.147 0.000 1.133 141 N CA 0.142 53.256 53.050 0.107 0.000 0.854 141 N CB 0.141 38.660 38.487 0.054 0.000 1.041 141 N HN 0.816 nan 8.380 nan 0.000 0.510 142 W N 0.477 121.766 121.300 -0.018 0.000 2.350 142 W HA -0.073 4.589 4.660 0.003 0.000 0.289 142 W C 0.055 176.569 176.519 -0.009 0.000 1.215 142 W CA 0.579 57.914 57.345 -0.018 0.000 1.236 142 W CB -0.707 28.747 29.460 -0.009 0.000 1.130 142 W HN 0.088 nan 8.180 nan 0.000 0.541 143 L N 1.282 122.222 121.223 -0.471 0.000 2.741 143 L HA 0.213 4.555 4.340 0.004 0.000 0.237 143 L C 1.223 177.947 176.870 -0.244 0.000 1.178 143 L CA -0.072 54.451 54.840 -0.527 0.000 0.973 143 L CB -0.526 41.073 42.059 -0.766 0.000 1.255 143 L HN -0.088 nan 8.230 nan 0.000 0.498 144 Q N 2.656 122.378 119.800 -0.129 0.000 2.281 144 Q HA 0.038 4.380 4.340 0.004 0.000 0.267 144 Q C -0.040 175.918 176.000 -0.070 0.000 1.053 144 Q CA 0.061 55.818 55.803 -0.078 0.000 0.905 144 Q CB 0.809 29.526 28.738 -0.035 0.000 1.195 144 Q HN 0.134 nan 8.270 nan 0.000 0.398 145 K N 2.617 122.976 120.400 -0.069 0.000 2.412 145 K HA 0.112 4.434 4.320 0.004 0.000 0.281 145 K C 0.624 177.202 176.600 -0.036 0.000 1.027 145 K CA 1.117 57.371 56.287 -0.055 0.000 0.989 145 K CB 0.127 32.595 32.500 -0.053 0.000 0.935 145 K HN 0.896 nan 8.250 nan 0.000 0.475 146 G N 2.352 111.135 108.800 -0.028 0.000 2.179 146 G HA2 -0.231 3.731 3.960 0.004 0.000 0.260 146 G HA3 -0.231 3.731 3.960 0.004 0.000 0.260 146 G C 0.319 175.211 174.900 -0.012 0.000 0.977 146 G CA -0.003 45.086 45.100 -0.018 0.000 0.641 146 G HN 0.941 nan 8.290 nan 0.000 0.533 147 G N -0.387 108.405 108.800 -0.013 0.000 2.511 147 G HA2 0.649 4.611 3.960 0.004 0.000 0.316 147 G HA3 0.649 4.611 3.960 0.004 0.000 0.316 147 G C -0.603 174.300 174.900 0.004 0.000 1.210 147 G CA -0.421 44.677 45.100 -0.003 0.000 0.969 147 G HN 0.030 nan 8.290 nan 0.000 0.492 148 P HA 0.046 nan 4.420 nan 0.000 0.219 148 P C 1.283 178.599 177.300 0.027 0.000 1.146 148 P CA 1.604 64.716 63.100 0.019 0.000 0.808 148 P CB -0.093 31.620 31.700 0.022 0.000 0.779 149 G N -0.766 108.055 108.800 0.036 0.000 2.877 149 G HA2 -0.257 3.705 3.960 0.004 0.000 0.279 149 G HA3 -0.257 3.705 3.960 0.004 0.000 0.279 149 G C -0.492 174.456 174.900 0.080 0.000 1.431 149 G CA -0.685 44.450 45.100 0.060 0.000 0.883 149 G HN 0.270 nan 8.290 nan 0.000 0.547 150 L N 0.403 121.695 121.223 0.114 0.000 2.543 150 L HA 0.004 4.346 4.340 0.004 0.000 0.285 150 L C 1.727 178.616 176.870 0.032 0.000 1.236 150 L CA 0.229 55.106 54.840 0.062 0.000 0.871 150 L CB 0.413 42.505 42.059 0.055 0.000 1.121 150 L HN 0.604 nan 8.230 nan 0.000 0.501 151 Q N 0.719 120.526 119.800 0.011 0.000 2.360 151 Q HA 0.086 4.429 4.340 0.004 0.000 0.202 151 Q C 0.090 176.103 176.000 0.021 0.000 0.915 151 Q CA 0.309 56.123 55.803 0.019 0.000 0.943 151 Q CB 0.292 29.041 28.738 0.019 0.000 1.064 151 Q HN 0.608 nan 8.270 nan 0.000 0.511 152 T N 2.340 116.896 114.554 0.002 0.000 2.762 152 T HA 0.287 4.640 4.350 0.004 0.000 0.303 152 T C 0.281 174.973 174.700 -0.013 0.000 0.977 152 T CA -0.234 61.862 62.100 -0.006 0.000 0.961 152 T CB 0.780 69.622 68.868 -0.044 0.000 0.944 152 T HN 0.199 nan 8.240 nan 0.000 0.481 153 T N 0.425 114.985 114.554 0.010 0.000 2.952 153 T HA 0.854 5.206 4.350 0.004 0.000 0.286 153 T C -0.412 174.309 174.700 0.036 0.000 1.024 153 T CA -1.037 61.080 62.100 0.028 0.000 1.029 153 T CB 1.840 70.736 68.868 0.046 0.000 1.094 153 T HN 0.595 nan 8.240 nan 0.000 0.515 154 A N 1.831 124.698 122.820 0.080 0.000 2.449 154 A HA 0.869 5.192 4.320 0.004 0.000 0.302 154 A C -0.373 177.386 177.584 0.293 0.000 1.048 154 A CA -1.300 50.839 52.037 0.169 0.000 0.708 154 A CB 1.416 20.491 19.000 0.125 0.000 1.274 154 A HN 1.177 nan 8.150 nan 0.000 0.410 155 R N 1.168 121.850 120.500 0.303 0.000 2.725 155 R HA 0.623 4.965 4.340 0.004 0.000 0.277 155 R C -1.127 175.115 176.300 -0.096 0.000 0.987 155 R CA -0.855 55.340 56.100 0.157 0.000 0.901 155 R CB 1.728 32.050 30.300 0.037 0.000 1.207 155 R HN 0.520 nan 8.270 nan 0.000 0.463 156 K N 2.178 122.240 120.400 -0.564 0.000 2.276 156 K HA 0.275 4.597 4.320 0.004 0.000 0.285 156 K C -1.092 175.240 176.600 -0.446 0.000 1.062 156 K CA -0.498 55.225 56.287 -0.940 0.000 0.918 156 K CB 1.311 33.030 32.500 -1.302 0.000 1.055 156 K HN 0.431 nan 8.250 nan 0.000 0.477 157 V N 4.591 124.300 119.914 -0.343 0.000 2.376 157 V HA 0.390 4.512 4.120 0.004 0.000 0.287 157 V C 0.761 176.757 176.094 -0.164 0.000 1.015 157 V CA 0.045 62.230 62.300 -0.192 0.000 0.834 157 V CB 0.479 32.238 31.823 -0.107 0.000 1.001 157 V HN 1.187 nan 8.190 nan 0.000 0.428 158 G N 4.694 113.403 108.800 -0.152 0.000 2.556 158 G HA2 -0.320 3.642 3.960 0.004 0.000 0.283 158 G HA3 -0.320 3.642 3.960 0.004 0.000 0.283 158 G C 0.553 175.352 174.900 -0.169 0.000 1.177 158 G CA 0.625 45.653 45.100 -0.120 0.000 0.978 158 G HN 0.721 nan 8.290 nan 0.000 0.554 159 N N 2.491 121.125 118.700 -0.109 0.000 2.380 159 N HA 0.199 4.941 4.740 0.004 0.000 0.255 159 N C 0.108 175.616 175.510 -0.005 0.000 1.158 159 N CA 0.800 53.789 53.050 -0.102 0.000 0.878 159 N CB -0.073 38.384 38.487 -0.049 0.000 1.138 159 N HN 0.744 nan 8.380 nan 0.000 0.509 160 E N -0.868 119.297 120.200 -0.060 0.000 2.433 160 E HA 0.300 4.652 4.350 0.004 0.000 0.273 160 E C -1.398 175.125 176.600 -0.128 0.000 0.950 160 E CA -0.961 55.458 56.400 0.031 0.000 0.796 160 E CB 0.871 30.642 29.700 0.117 0.000 1.330 160 E HN 0.000 nan 8.360 nan 0.000 0.455 161 W N 0.692 121.998 121.300 0.011 0.000 2.573 161 W HA 0.493 5.152 4.660 -0.001 0.000 0.326 161 W C -0.977 175.467 176.519 -0.125 0.000 1.049 161 W CA -0.675 56.652 57.345 -0.029 0.000 1.220 161 W CB 2.098 31.567 29.460 0.014 0.000 1.373 161 W HN 0.227 nan 8.180 nan 0.000 0.507 162 V N 5.596 125.541 119.914 0.051 0.000 2.334 162 V HA 0.342 4.465 4.120 0.004 0.000 0.281 162 V C 0.026 176.159 176.094 0.065 0.000 1.016 162 V CA -0.952 61.288 62.300 -0.099 0.000 0.832 162 V CB 0.511 32.157 31.823 -0.294 0.000 0.999 162 V HN 0.371 nan 8.190 nan 0.000 0.439 163 I N 3.795 124.438 120.570 0.121 0.000 2.371 163 I HA 0.381 4.553 4.170 0.004 0.000 0.290 163 I C 0.299 176.499 176.117 0.140 0.000 1.028 163 I CA 0.390 61.732 61.300 0.069 0.000 1.345 163 I CB 1.245 39.172 38.000 -0.123 0.000 1.407 163 I HN 0.539 nan 8.210 nan 0.000 0.501 164 S N 4.137 119.894 115.700 0.095 0.000 2.561 164 S HA 0.895 5.367 4.470 0.004 0.000 0.303 164 S C 0.155 174.823 174.600 0.113 0.000 1.110 164 S CA -0.580 57.700 58.200 0.132 0.000 1.034 164 S CB 1.968 65.226 63.200 0.097 0.000 1.010 164 S HN 1.086 nan 8.310 nan 0.000 0.482 165 G N 2.296 111.197 108.800 0.168 0.000 2.332 165 G HA2 0.320 4.283 3.960 0.004 0.000 0.265 165 G HA3 0.320 4.283 3.960 0.004 0.000 0.265 165 G C -2.204 172.805 174.900 0.182 0.000 1.329 165 G CA -0.801 44.378 45.100 0.132 0.000 0.949 165 G HN 0.563 nan 8.290 nan 0.000 0.476 166 E N -0.118 120.165 120.200 0.137 0.000 2.308 166 E HA 0.541 4.893 4.350 0.004 0.000 0.275 166 E C -0.987 175.668 176.600 0.092 0.000 0.890 166 E CA -0.974 55.494 56.400 0.112 0.000 0.754 166 E CB 2.283 32.055 29.700 0.121 0.000 1.207 166 E HN 0.267 nan 8.360 nan 0.000 0.426 167 K N 1.568 122.015 120.400 0.080 0.000 2.281 167 K HA 0.670 4.992 4.320 0.004 0.000 0.242 167 K C -1.114 175.452 176.600 -0.056 0.000 0.971 167 K CA -1.034 55.268 56.287 0.025 0.000 0.834 167 K CB 1.892 34.439 32.500 0.078 0.000 1.181 167 K HN 0.380 nan 8.250 nan 0.000 0.435 168 L N 0.251 121.408 121.223 -0.110 0.000 2.513 168 L HA 0.406 4.748 4.340 0.004 0.000 0.261 168 L C -1.098 175.684 176.870 -0.147 0.000 0.945 168 L CA 0.226 54.868 54.840 -0.329 0.000 0.848 168 L CB 1.356 43.026 42.059 -0.649 0.000 1.334 168 L HN 0.825 nan 8.230 nan 0.000 0.407 169 W N 0.939 122.193 121.300 -0.078 0.000 0.780 169 W HA -0.190 4.474 4.660 0.006 0.000 0.224 169 W C -1.712 174.783 176.519 -0.041 0.000 0.943 169 W CA 0.242 57.557 57.345 -0.050 0.000 0.351 169 W CB -1.986 27.455 29.460 -0.031 0.000 1.941 169 W HN 0.424 nan 8.180 nan 0.000 1.132 170 P HA 0.240 nan 4.420 nan 0.000 0.269 170 P C 0.281 177.590 177.300 0.015 0.000 1.252 170 P CA 0.784 63.936 63.100 0.086 0.000 0.780 170 P CB 1.150 32.887 31.700 0.062 0.000 0.829 171 S N 3.752 119.460 115.700 0.014 0.000 2.558 171 S HA 0.011 4.483 4.470 0.004 0.000 0.288 171 S C 1.020 175.554 174.600 -0.110 0.000 1.318 171 S CA 0.217 58.383 58.200 -0.057 0.000 1.056 171 S CB -0.429 62.768 63.200 -0.005 0.000 0.853 171 S HN 0.516 nan 8.310 nan 0.000 0.505 172 N N 0.277 118.834 118.700 -0.238 0.000 2.936 172 N HA -0.213 4.529 4.740 0.004 0.000 0.236 172 N C 1.296 176.733 175.510 -0.121 0.000 0.930 172 N CA 1.440 54.351 53.050 -0.232 0.000 0.966 172 N CB -1.981 36.421 38.487 -0.142 0.000 1.090 172 N HN 0.701 nan 8.380 nan 0.000 0.592 173 S N -0.797 114.852 115.700 -0.085 0.000 2.383 173 S HA -0.056 4.416 4.470 0.004 0.000 0.229 173 S C 1.941 176.568 174.600 0.046 0.000 1.030 173 S CA 1.473 59.667 58.200 -0.010 0.000 1.002 173 S CB -0.691 62.500 63.200 -0.015 0.000 0.829 173 S HN 0.544 nan 8.310 nan 0.000 0.467 174 G N 0.534 109.347 108.800 0.022 0.000 2.920 174 G HA2 0.466 4.428 3.960 0.004 0.000 0.208 174 G HA3 0.466 4.428 3.960 0.004 0.000 0.208 174 G C 0.922 175.970 174.900 0.246 0.000 1.159 174 G CA 0.147 45.331 45.100 0.140 0.000 0.784 174 G HN 1.214 nan 8.290 nan 0.000 0.535 175 G N -0.865 108.011 108.800 0.127 0.000 2.697 175 G HA2 -0.304 3.658 3.960 0.004 0.000 0.240 175 G HA3 -0.304 3.658 3.960 0.004 0.000 0.240 175 G C 0.599 175.621 174.900 0.203 0.000 1.346 175 G CA 0.081 45.226 45.100 0.075 0.000 0.887 175 G HN 0.288 nan 8.290 nan 0.000 0.569 176 W N 0.251 121.704 121.300 0.255 0.000 2.595 176 W HA 0.256 4.917 4.660 0.002 0.000 0.257 176 W C 1.965 178.542 176.519 0.098 0.000 1.267 176 W CA 0.964 58.405 57.345 0.161 0.000 1.300 176 W CB 0.184 29.637 29.460 -0.012 0.000 1.120 176 W HN 0.698 nan 8.180 nan 0.000 0.618 177 D N -3.888 116.700 120.400 0.313 0.000 2.562 177 D HA -0.060 4.582 4.640 0.004 0.000 0.246 177 D C 0.195 176.615 176.300 0.201 0.000 1.347 177 D CA -0.644 53.455 54.000 0.163 0.000 0.800 177 D CB -0.999 39.899 40.800 0.164 0.000 1.111 177 D HN 0.040 nan 8.370 nan 0.000 0.508 178 Y N 0.735 121.135 120.300 0.168 0.000 4.409 178 Y HA -0.256 4.295 4.550 0.002 0.000 0.228 178 Y C 0.624 176.632 175.900 0.180 0.000 1.108 178 Y CA 0.179 58.367 58.100 0.148 0.000 1.955 178 Y CB -2.533 35.988 38.460 0.100 0.000 1.615 178 Y HN 0.293 nan 8.280 nan 0.000 0.665 179 K N 0.360 120.932 120.400 0.287 0.000 2.372 179 K HA 0.470 4.792 4.320 0.004 0.000 0.200 179 K C 1.117 177.761 176.600 0.074 0.000 1.022 179 K CA 0.572 56.956 56.287 0.163 0.000 1.125 179 K CB 0.577 33.153 32.500 0.126 0.000 0.855 179 K HN 0.422 nan 8.250 nan 0.000 0.524 180 G N 1.182 110.071 108.800 0.149 0.000 2.674 180 G HA2 0.022 3.984 3.960 0.004 0.000 0.686 180 G HA3 0.022 3.984 3.960 0.004 0.000 0.686 180 G C -0.543 174.423 174.900 0.111 0.000 1.195 180 G CA -0.731 44.424 45.100 0.091 0.000 0.776 180 G HN 0.223 nan 8.290 nan 0.000 0.654 181 A N 0.649 123.533 122.820 0.107 0.000 2.507 181 A HA 0.494 4.816 4.320 0.004 0.000 0.235 181 A C 1.329 179.000 177.584 0.144 0.000 1.070 181 A CA 1.381 53.479 52.037 0.102 0.000 0.768 181 A CB 0.012 19.069 19.000 0.094 0.000 1.011 181 A HN 0.920 nan 8.150 nan 0.000 0.502 182 D N -0.674 119.838 120.400 0.185 0.000 2.123 182 D HA 0.006 4.648 4.640 0.004 0.000 0.196 182 D C 0.242 176.718 176.300 0.293 0.000 0.992 182 D CA 1.455 55.579 54.000 0.206 0.000 0.833 182 D CB -0.046 40.838 40.800 0.141 0.000 0.954 182 D HN 0.282 nan 8.370 nan 0.000 0.455 183 L N -0.380 121.069 121.223 0.376 0.000 2.381 183 L HA 0.645 4.988 4.340 0.004 0.000 0.274 183 L C -1.587 175.368 176.870 0.142 0.000 0.988 183 L CA -0.953 54.059 54.840 0.285 0.000 0.824 183 L CB 1.639 43.903 42.059 0.341 0.000 1.263 183 L HN -0.091 nan 8.230 nan 0.000 0.410 184 A N 4.174 127.053 122.820 0.099 0.000 2.330 184 A HA 0.662 4.984 4.320 0.004 0.000 0.313 184 A C -0.838 176.743 177.584 -0.005 0.000 1.124 184 A CA -0.475 51.594 52.037 0.053 0.000 0.774 184 A CB 0.839 19.901 19.000 0.102 0.000 1.198 184 A HN 0.759 nan 8.150 nan 0.000 0.465 185 C N 3.061 122.334 119.300 -0.046 0.000 2.225 185 C HA 0.502 4.964 4.460 0.004 0.000 0.328 185 C C 0.387 175.344 174.990 -0.056 0.000 1.187 185 C CA -0.653 58.314 59.018 -0.085 0.000 1.665 185 C CB -0.709 26.962 27.740 -0.114 0.000 2.253 185 C HN 0.557 nan 8.230 nan 0.000 0.497 186 V N 5.027 124.892 119.914 -0.082 0.000 2.350 186 V HA 0.280 4.402 4.120 0.004 0.000 0.276 186 V C 0.141 176.164 176.094 -0.120 0.000 1.028 186 V CA -0.284 61.953 62.300 -0.105 0.000 0.860 186 V CB 1.214 32.909 31.823 -0.214 0.000 0.990 186 V HN 0.664 nan 8.190 nan 0.000 0.453 187 V N 4.839 124.709 119.914 -0.074 0.000 2.385 187 V HA 0.362 4.484 4.120 0.004 0.000 0.269 187 V C 0.160 176.210 176.094 -0.074 0.000 1.043 187 V CA -0.178 62.098 62.300 -0.039 0.000 0.906 187 V CB 0.737 32.599 31.823 0.066 0.000 0.995 187 V HN 1.028 nan 8.190 nan 0.000 0.467 188 C N 4.393 123.656 119.300 -0.061 0.000 2.848 188 C HA 0.692 5.154 4.460 0.004 0.000 0.317 188 C C 0.215 175.214 174.990 0.015 0.000 1.260 188 C CA -1.156 57.829 59.018 -0.054 0.000 1.656 188 C CB 1.830 29.511 27.740 -0.098 0.000 2.174 188 C HN 0.928 nan 8.230 nan 0.000 0.479 189 R N 0.811 121.331 120.500 0.033 0.000 2.255 189 R HA 0.555 4.897 4.340 0.004 0.000 0.326 189 R C -1.080 175.250 176.300 0.050 0.000 0.986 189 R CA -0.220 55.913 56.100 0.055 0.000 0.847 189 R CB 0.706 31.046 30.300 0.066 0.000 1.111 189 R HN 0.656 nan 8.270 nan 0.000 0.452 190 V N 3.813 123.763 119.914 0.060 0.000 2.509 190 V HA 0.031 4.153 4.120 0.004 0.000 0.297 190 V C 0.213 176.365 176.094 0.096 0.000 1.014 190 V CA 0.727 63.096 62.300 0.114 0.000 1.127 190 V CB 0.877 32.790 31.823 0.150 0.000 0.925 190 V HN 0.768 nan 8.190 nan 0.000 0.480 191 S N 2.761 118.522 115.700 0.103 0.000 2.614 191 S HA 0.351 4.824 4.470 0.004 0.000 0.275 191 S C 0.328 174.968 174.600 0.066 0.000 1.161 191 S CA -0.740 57.503 58.200 0.071 0.000 0.969 191 S CB 1.676 64.908 63.200 0.054 0.000 1.059 191 S HN 0.779 nan 8.310 nan 0.000 0.482 192 D N 1.871 122.299 120.400 0.046 0.000 2.249 192 D HA 0.087 4.730 4.640 0.004 0.000 0.205 192 D C -0.189 176.123 176.300 0.021 0.000 0.962 192 D CA 0.878 54.894 54.000 0.026 0.000 0.860 192 D CB 0.273 41.080 40.800 0.012 0.000 0.955 192 D HN 0.554 nan 8.370 nan 0.000 0.505 193 D N -0.449 119.965 120.400 0.024 0.000 2.346 193 D HA 0.123 4.766 4.640 0.004 0.000 0.255 193 D C -1.979 174.337 176.300 0.027 0.000 1.276 193 D CA -1.884 52.129 54.000 0.022 0.000 0.941 193 D CB 1.835 42.645 40.800 0.016 0.000 1.199 193 D HN -0.140 nan 8.370 nan 0.000 0.537 194 P HA -0.106 nan 4.420 nan 0.000 0.228 194 P C 1.050 178.367 177.300 0.029 0.000 1.151 194 P CA 0.608 63.729 63.100 0.034 0.000 0.770 194 P CB 0.204 31.929 31.700 0.041 0.000 0.786 195 S N -1.710 114.005 115.700 0.026 0.000 2.496 195 S HA 0.053 4.525 4.470 0.004 0.000 0.224 195 S C 0.898 175.509 174.600 0.019 0.000 0.996 195 S CA -0.038 58.175 58.200 0.022 0.000 0.927 195 S CB -0.503 62.709 63.200 0.020 0.000 0.774 195 S HN 0.106 nan 8.310 nan 0.000 0.524 196 K N 3.014 123.425 120.400 0.018 0.000 2.143 196 K HA 0.436 4.758 4.320 0.004 0.000 0.272 196 K C -2.612 173.998 176.600 0.017 0.000 1.001 196 K CA -2.183 54.114 56.287 0.016 0.000 0.915 196 K CB 0.645 33.154 32.500 0.014 0.000 1.047 196 K HN 0.230 nan 8.250 nan 0.000 0.458 197 P HA -0.031 nan 4.420 nan 0.000 0.274 197 P C -0.827 176.481 177.300 0.013 0.000 1.237 197 P CA -0.440 62.669 63.100 0.014 0.000 0.793 197 P CB 0.573 32.279 31.700 0.011 0.000 0.977 198 Q N 1.014 120.822 119.800 0.013 0.000 2.283 198 Q HA -0.076 4.266 4.340 0.004 0.000 0.301 198 Q C 0.153 176.155 176.000 0.004 0.000 1.063 198 Q CA 0.168 55.977 55.803 0.010 0.000 0.952 198 Q CB 0.037 28.780 28.738 0.008 0.000 1.166 198 Q HN 0.333 nan 8.270 nan 0.000 0.381 199 D N 6.127 126.529 120.400 0.004 0.000 2.451 199 D HA -0.028 4.615 4.640 0.004 0.000 0.254 199 D C -1.618 174.679 176.300 -0.006 0.000 1.204 199 D CA -1.404 52.596 54.000 0.000 0.000 0.896 199 D CB 1.090 41.891 40.800 0.001 0.000 1.136 199 D HN 0.441 nan 8.370 nan 0.000 0.499 200 P HA -0.066 nan 4.420 nan 0.000 0.234 200 P C 0.461 177.752 177.300 -0.014 0.000 1.167 200 P CA 0.498 63.592 63.100 -0.010 0.000 0.763 200 P CB 0.475 32.171 31.700 -0.008 0.000 0.835 201 N N -0.443 118.250 118.700 -0.012 0.000 2.325 201 N HA 0.033 4.775 4.740 0.004 0.000 0.182 201 N C 0.365 175.865 175.510 -0.016 0.000 1.088 201 N CA 0.149 53.191 53.050 -0.013 0.000 0.879 201 N CB 0.892 39.373 38.487 -0.009 0.000 0.983 201 N HN 0.105 nan 8.380 nan 0.000 0.471 202 V N 1.552 121.456 119.914 -0.017 0.000 2.483 202 V HA 0.186 4.308 4.120 0.004 0.000 0.295 202 V C -0.722 175.352 176.094 -0.034 0.000 1.035 202 V CA -0.815 61.472 62.300 -0.021 0.000 0.896 202 V CB 1.733 33.548 31.823 -0.013 0.000 0.986 202 V HN -0.021 nan 8.190 nan 0.000 0.447 203 D N 7.650 128.025 120.400 -0.041 0.000 2.412 203 D HA 0.193 4.835 4.640 0.004 0.000 0.257 203 D C -1.625 174.628 176.300 -0.078 0.000 1.217 203 D CA -1.504 52.459 54.000 -0.062 0.000 0.897 203 D CB 1.772 42.535 40.800 -0.062 0.000 1.132 203 D HN 0.366 nan 8.370 nan 0.000 0.493 204 P HA -0.168 nan 4.420 nan 0.000 0.217 204 P C 0.964 178.165 177.300 -0.165 0.000 1.148 204 P CA 1.738 64.762 63.100 -0.128 0.000 0.828 204 P CB 0.103 31.698 31.700 -0.176 0.000 0.783 205 A N -0.410 122.288 122.820 -0.203 0.000 1.978 205 A HA -0.194 4.128 4.320 0.004 0.000 0.220 205 A C 2.167 179.688 177.584 -0.106 0.000 1.170 205 A CA 2.315 54.230 52.037 -0.204 0.000 0.636 205 A CB -1.945 16.941 19.000 -0.190 0.000 0.810 205 A HN 0.367 nan 8.150 nan 0.000 0.448 206 T N -3.431 111.078 114.554 -0.075 0.000 3.113 206 T HA -0.022 4.330 4.350 0.004 0.000 0.263 206 T C 1.201 175.890 174.700 -0.018 0.000 1.143 206 T CA 1.144 63.221 62.100 -0.039 0.000 1.090 206 T CB -0.083 68.767 68.868 -0.029 0.000 0.922 206 T HN 0.398 nan 8.240 nan 0.000 0.521 207 Q N 0.301 120.088 119.800 -0.022 0.000 2.219 207 Q HA 0.351 4.693 4.340 0.004 0.000 0.209 207 Q C -0.058 175.952 176.000 0.017 0.000 0.854 207 Q CA -0.169 55.638 55.803 0.007 0.000 0.960 207 Q CB 0.460 29.205 28.738 0.011 0.000 1.116 207 Q HN 0.490 nan 8.270 nan 0.000 0.500 208 I N 1.165 121.743 120.570 0.012 0.000 2.428 208 I HA 0.453 4.625 4.170 0.004 0.000 0.289 208 I C 0.182 176.293 176.117 -0.011 0.000 1.019 208 I CA -0.807 60.525 61.300 0.053 0.000 1.351 208 I CB 0.876 38.954 38.000 0.130 0.000 1.412 208 I HN -0.122 nan 8.210 nan 0.000 0.513 209 A N 6.222 129.011 122.820 -0.052 0.000 2.449 209 A HA 0.763 5.085 4.320 0.004 0.000 0.302 209 A C -1.143 176.336 177.584 -0.174 0.000 1.048 209 A CA -0.511 51.416 52.037 -0.184 0.000 0.708 209 A CB 1.712 20.502 19.000 -0.351 0.000 1.274 209 A HN 0.360 nan 8.150 nan 0.000 0.410 210 V N 2.841 122.629 119.914 -0.210 0.000 2.409 210 V HA 0.444 4.566 4.120 0.004 0.000 0.291 210 V C -0.523 175.415 176.094 -0.261 0.000 1.020 210 V CA -0.204 61.985 62.300 -0.184 0.000 0.848 210 V CB 1.117 32.860 31.823 -0.133 0.000 0.990 210 V HN 0.732 nan 8.190 nan 0.000 0.430 211 L N 5.543 126.621 121.223 -0.242 0.000 2.313 211 L HA 0.507 4.849 4.340 0.004 0.000 0.283 211 L C -0.802 175.974 176.870 -0.157 0.000 1.013 211 L CA -0.764 53.938 54.840 -0.230 0.000 0.816 211 L CB 1.712 43.646 42.059 -0.208 0.000 1.236 211 L HN 0.369 nan 8.230 nan 0.000 0.419 212 L N 4.786 125.905 121.223 -0.173 0.000 2.313 212 L HA 0.374 4.716 4.340 0.004 0.000 0.282 212 L C -0.081 176.795 176.870 0.010 0.000 1.092 212 L CA 0.127 54.867 54.840 -0.168 0.000 0.831 212 L CB 1.224 43.016 42.059 -0.444 0.000 1.159 212 L HN 0.216 nan 8.230 nan 0.000 0.442 213 V N 2.722 122.684 119.914 0.081 0.000 2.588 213 V HA 0.720 4.842 4.120 0.004 0.000 0.304 213 V C 0.261 176.470 176.094 0.191 0.000 1.042 213 V CA -0.592 61.828 62.300 0.199 0.000 0.877 213 V CB 2.079 34.049 31.823 0.246 0.000 0.996 213 V HN 0.917 nan 8.190 nan 0.000 0.425 214 T N 1.575 116.258 114.554 0.216 0.000 2.841 214 T HA 0.490 4.842 4.350 0.004 0.000 0.276 214 T C 0.943 175.721 174.700 0.130 0.000 1.003 214 T CA -0.750 61.466 62.100 0.193 0.000 0.995 214 T CB 1.641 70.645 68.868 0.227 0.000 1.260 214 T HN 0.415 nan 8.240 nan 0.000 0.581 215 R N 0.068 120.629 120.500 0.103 0.000 2.120 215 R HA -0.037 4.305 4.340 0.004 0.000 0.234 215 R C 2.405 178.741 176.300 0.061 0.000 1.123 215 R CA 1.520 57.657 56.100 0.062 0.000 0.975 215 R CB -0.265 30.076 30.300 0.069 0.000 0.866 215 R HN 0.841 nan 8.270 nan 0.000 0.446 216 E N 0.333 120.578 120.200 0.075 0.000 2.047 216 E HA -0.157 4.195 4.350 0.004 0.000 0.191 216 E C 1.323 177.964 176.600 0.069 0.000 0.987 216 E CA 1.758 58.196 56.400 0.063 0.000 0.799 216 E CB 0.124 29.858 29.700 0.058 0.000 0.752 216 E HN 0.232 nan 8.360 nan 0.000 0.449 217 T N 1.161 115.781 114.554 0.109 0.000 2.720 217 T HA -0.170 4.182 4.350 0.004 0.000 0.268 217 T C 1.902 176.674 174.700 0.120 0.000 1.037 217 T CA 1.481 63.650 62.100 0.116 0.000 1.144 217 T CB -0.224 68.782 68.868 0.230 0.000 0.864 217 T HN 0.181 nan 8.240 nan 0.000 0.444 218 I N 1.354 122.041 120.570 0.194 0.000 2.202 218 I HA -0.099 4.073 4.170 0.004 0.000 0.242 218 I C 2.920 179.091 176.117 0.090 0.000 1.091 218 I CA 1.057 62.467 61.300 0.182 0.000 1.368 218 I CB -0.449 37.447 38.000 -0.172 0.000 1.058 218 I HN 0.186 nan 8.210 nan 0.000 0.410 219 A N 0.664 123.513 122.820 0.048 0.000 2.070 219 A HA -0.174 4.149 4.320 0.004 0.000 0.220 219 A C 1.792 179.389 177.584 0.022 0.000 1.159 219 A CA 1.669 53.729 52.037 0.038 0.000 0.656 219 A CB -0.575 18.446 19.000 0.034 0.000 0.800 219 A HN 0.431 nan 8.150 nan 0.000 0.453 220 N N 0.447 119.149 118.700 0.003 0.000 2.398 220 N HA 0.027 4.769 4.740 0.004 0.000 0.188 220 N C -0.155 175.315 175.510 -0.067 0.000 1.122 220 N CA 0.150 53.183 53.050 -0.028 0.000 0.866 220 N CB -0.081 38.388 38.487 -0.029 0.000 0.970 220 N HN 0.463 nan 8.380 nan 0.000 0.462 221 N N 0.934 119.594 118.700 -0.065 0.000 2.472 221 N HA 0.157 4.900 4.740 0.004 0.000 0.289 221 N C -0.138 175.386 175.510 0.023 0.000 1.156 221 N CA -0.373 52.632 53.050 -0.075 0.000 0.940 221 N CB 1.659 40.053 38.487 -0.156 0.000 1.200 221 N HN -0.084 nan 8.380 nan 0.000 0.511 222 K N 1.449 121.866 120.400 0.028 0.000 2.524 222 K HA -0.058 4.264 4.320 0.004 0.000 0.279 222 K C 1.236 177.902 176.600 0.109 0.000 0.993 222 K CA 0.070 56.391 56.287 0.056 0.000 1.030 222 K CB 0.805 33.337 32.500 0.053 0.000 0.891 222 K HN 0.310 nan 8.250 nan 0.000 0.488 223 K N 2.096 122.551 120.400 0.091 0.000 2.160 223 K HA -0.188 4.134 4.320 0.004 0.000 0.206 223 K C 1.058 177.731 176.600 0.120 0.000 1.047 223 K CA 1.782 58.133 56.287 0.108 0.000 0.930 223 K CB -0.098 32.448 32.500 0.076 0.000 0.720 223 K HN 0.712 nan 8.250 nan 0.000 0.450 224 D N -1.046 119.415 120.400 0.101 0.000 2.328 224 D HA 0.018 4.660 4.640 0.004 0.000 0.226 224 D C 1.148 177.519 176.300 0.119 0.000 1.066 224 D CA 0.293 54.343 54.000 0.082 0.000 0.861 224 D CB 0.174 41.006 40.800 0.053 0.000 0.912 224 D HN 0.009 nan 8.370 nan 0.000 0.521 225 A N -0.491 122.455 122.820 0.210 0.000 2.081 225 A HA 0.069 4.391 4.320 0.004 0.000 0.214 225 A C 0.205 178.020 177.584 0.386 0.000 1.158 225 A CA 0.165 52.404 52.037 0.336 0.000 0.724 225 A CB -0.289 18.970 19.000 0.430 0.000 0.826 225 A HN 0.336 nan 8.150 nan 0.000 0.463 226 Y N 0.553 120.910 120.300 0.094 0.000 2.373 226 Y HA 0.494 5.041 4.550 -0.004 0.000 0.327 226 Y C -0.950 174.839 175.900 -0.185 0.000 1.036 226 Y CA -0.641 57.352 58.100 -0.177 0.000 1.265 226 Y CB 0.811 39.199 38.460 -0.119 0.000 1.108 226 Y HN 0.240 nan 8.280 nan 0.000 0.471 227 Q N 6.379 125.904 119.800 -0.457 0.000 2.330 227 Q HA 0.483 4.825 4.340 0.004 0.000 0.269 227 Q C -1.017 174.639 176.000 -0.574 0.000 1.022 227 Q CA -1.077 54.507 55.803 -0.366 0.000 0.796 227 Q CB 2.508 31.105 28.738 -0.236 0.000 1.271 227 Q HN 0.540 nan 8.270 nan 0.000 0.450 228 I N 4.079 124.350 120.570 -0.499 0.000 2.379 228 I HA 0.026 4.199 4.170 0.004 0.000 0.290 228 I C 0.796 176.667 176.117 -0.410 0.000 1.063 228 I CA 0.332 61.289 61.300 -0.572 0.000 1.351 228 I CB 0.362 37.895 38.000 -0.778 0.000 1.410 228 I HN 0.750 nan 8.210 nan 0.000 0.505 229 L N 5.508 126.459 121.223 -0.453 0.000 2.585 229 L HA 0.393 4.736 4.340 0.004 0.000 0.226 229 L C 0.925 177.658 176.870 -0.228 0.000 1.113 229 L CA 0.009 54.624 54.840 -0.375 0.000 0.876 229 L CB 0.131 41.825 42.059 -0.608 0.000 1.072 229 L HN 0.839 nan 8.230 nan 0.000 0.468 230 G N 0.179 108.859 108.800 -0.199 0.000 2.340 230 G HA2 0.317 4.279 3.960 0.004 0.000 0.298 230 G HA3 0.317 4.279 3.960 0.004 0.000 0.298 230 G C -1.938 172.901 174.900 -0.102 0.000 1.498 230 G CA -0.550 44.495 45.100 -0.092 0.000 0.847 230 G HN -0.112 nan 8.290 nan 0.000 0.594 231 E N 0.683 120.855 120.200 -0.047 0.000 2.343 231 E HA 0.609 4.961 4.350 0.004 0.000 0.260 231 E C -2.519 174.050 176.600 -0.051 0.000 0.908 231 E CA -1.473 54.905 56.400 -0.036 0.000 0.814 231 E CB 1.685 31.442 29.700 0.094 0.000 1.302 231 E HN 0.333 nan 8.360 nan 0.000 0.408 232 P HA -0.004 nan 4.420 nan 0.000 0.262 232 P C -0.812 176.485 177.300 -0.004 0.000 1.182 232 P CA 0.244 63.281 63.100 -0.105 0.000 0.761 232 P CB 0.523 32.092 31.700 -0.218 0.000 0.795 233 E N 3.320 123.530 120.200 0.017 0.000 2.105 233 E HA 0.191 4.543 4.350 0.004 0.000 0.285 233 E C 0.025 176.665 176.600 0.066 0.000 1.055 233 E CA -0.172 56.252 56.400 0.041 0.000 0.843 233 E CB 0.527 30.247 29.700 0.032 0.000 1.067 233 E HN 0.399 nan 8.360 nan 0.000 0.398 234 L N 1.272 122.543 121.223 0.080 0.000 2.379 234 L HA 0.311 4.653 4.340 0.004 0.000 0.269 234 L C 1.603 178.506 176.870 0.056 0.000 1.084 234 L CA -0.538 54.363 54.840 0.101 0.000 0.802 234 L CB 1.077 43.212 42.059 0.128 0.000 1.175 234 L HN 0.510 nan 8.230 nan 0.000 0.448 235 A N 2.171 125.016 122.820 0.042 0.000 1.883 235 A HA 0.103 4.425 4.320 0.004 0.000 0.217 235 A C 0.986 178.557 177.584 -0.022 0.000 1.186 235 A CA 1.681 53.722 52.037 0.006 0.000 0.624 235 A CB -0.502 18.493 19.000 -0.008 0.000 0.822 235 A HN 0.848 nan 8.150 nan 0.000 0.444 236 G N -4.843 103.941 108.800 -0.027 0.000 2.949 236 G HA2 0.475 4.438 3.960 0.004 0.000 0.285 236 G HA3 0.475 4.438 3.960 0.004 0.000 0.285 236 G C -0.492 174.389 174.900 -0.032 0.000 1.395 236 G CA -0.093 44.944 45.100 -0.104 0.000 0.901 236 G HN 0.431 nan 8.290 nan 0.000 0.519 237 H N -0.835 118.202 119.070 -0.056 0.000 2.692 237 H HA -0.169 4.389 4.556 0.004 0.000 0.316 237 H C 1.603 176.912 175.328 -0.032 0.000 1.176 237 H CA 1.041 57.073 56.048 -0.027 0.000 1.142 237 H CB -1.294 28.471 29.762 0.004 0.000 1.475 237 H HN 0.688 nan 8.280 nan 0.000 0.423 238 I N -2.072 118.482 120.570 -0.026 0.000 3.176 238 I HA -0.063 4.109 4.170 0.004 0.000 0.275 238 I C 1.943 178.038 176.117 -0.038 0.000 1.298 238 I CA 1.516 62.806 61.300 -0.016 0.000 1.445 238 I CB 0.055 38.042 38.000 -0.022 0.000 1.075 238 I HN 0.239 nan 8.210 nan 0.000 0.482 239 T N -2.644 111.848 114.554 -0.103 0.000 3.105 239 T HA 0.136 4.488 4.350 0.004 0.000 0.253 239 T C 0.798 175.584 174.700 0.144 0.000 1.047 239 T CA -0.058 62.007 62.100 -0.059 0.000 0.944 239 T CB -0.396 68.276 68.868 -0.326 0.000 1.016 239 T HN 0.311 nan 8.240 nan 0.000 0.544 240 T N 1.522 116.133 114.554 0.095 0.000 2.874 240 T HA 0.537 4.890 4.350 0.004 0.000 0.281 240 T C -0.504 174.082 174.700 -0.190 0.000 0.994 240 T CA -0.420 61.692 62.100 0.020 0.000 1.015 240 T CB 1.226 70.124 68.868 0.049 0.000 1.028 240 T HN 0.337 nan 8.240 nan 0.000 0.523 241 S N 0.447 115.780 115.700 -0.612 0.000 2.532 241 S HA 0.713 5.185 4.470 0.004 0.000 0.299 241 S C -0.314 174.075 174.600 -0.353 0.000 1.105 241 S CA -0.311 57.558 58.200 -0.550 0.000 1.018 241 S CB 1.067 63.667 63.200 -1.001 0.000 1.021 241 S HN 1.028 nan 8.310 nan 0.000 0.483 242 G N 5.124 113.822 108.800 -0.170 0.000 3.829 242 G HA2 0.405 4.367 3.960 0.004 0.000 0.289 242 G HA3 0.405 4.367 3.960 0.004 0.000 0.289 242 G C -3.102 171.715 174.900 -0.138 0.000 1.274 242 G CA -0.846 44.198 45.100 -0.094 0.000 0.698 242 G HN 0.548 nan 8.290 nan 0.000 0.488 243 P HA 0.158 nan 4.420 nan 0.000 0.279 243 P C -0.794 176.358 177.300 -0.247 0.000 1.282 243 P CA -0.420 62.532 63.100 -0.246 0.000 0.788 243 P CB 1.218 32.693 31.700 -0.375 0.000 1.139 244 H N -0.551 118.288 119.070 -0.384 0.000 2.652 244 H HA 0.299 4.859 4.556 0.007 0.000 0.298 244 H C -0.720 174.364 175.328 -0.407 0.000 1.076 244 H CA -0.329 55.497 56.048 -0.370 0.000 1.360 244 H CB 0.194 29.757 29.762 -0.332 0.000 1.421 244 H HN 0.198 nan 8.280 nan 0.000 0.464 245 T N 6.392 120.810 114.554 -0.226 0.000 2.807 245 T HA 0.256 4.608 4.350 0.004 0.000 0.279 245 T C -0.291 174.090 174.700 -0.532 0.000 0.993 245 T CA -0.749 61.013 62.100 -0.563 0.000 0.970 245 T CB 1.323 69.780 68.868 -0.685 0.000 0.950 245 T HN 0.592 nan 8.240 nan 0.000 0.441 246 R N 2.540 122.648 120.500 -0.654 0.000 2.387 246 R HA 0.524 4.866 4.340 0.004 0.000 0.314 246 R C -1.449 174.535 176.300 -0.526 0.000 0.958 246 R CA -0.629 55.210 56.100 -0.434 0.000 0.846 246 R CB 0.590 30.706 30.300 -0.307 0.000 1.147 246 R HN 0.474 nan 8.270 nan 0.000 0.447 247 F N 2.162 122.032 119.950 -0.133 0.000 2.404 247 F HA 0.334 4.860 4.527 -0.002 0.000 0.354 247 F C 0.128 175.963 175.800 0.058 0.000 1.122 247 F CA -0.373 57.609 58.000 -0.031 0.000 1.080 247 F CB 2.331 41.319 39.000 -0.021 0.000 1.131 247 F HN 0.301 nan 8.300 nan 0.000 0.471 248 T N 3.332 118.057 114.554 0.284 0.000 2.847 248 T HA 0.213 4.565 4.350 0.004 0.000 0.291 248 T C -0.444 174.423 174.700 0.277 0.000 0.998 248 T CA -0.845 61.387 62.100 0.220 0.000 0.967 248 T CB 1.118 70.065 68.868 0.131 0.000 0.954 248 T HN 0.511 nan 8.240 nan 0.000 0.441 249 E N 1.247 121.592 120.200 0.242 0.000 2.199 249 E HA -0.219 4.133 4.350 0.004 0.000 0.208 249 E C -0.561 176.262 176.600 0.370 0.000 1.310 249 E CA 0.376 56.923 56.400 0.244 0.000 0.709 249 E CB -1.068 28.768 29.700 0.226 0.000 1.127 249 E HN 0.715 nan 8.360 nan 0.000 0.354 250 F N 1.669 121.766 119.950 0.244 0.000 2.444 250 F HA 0.102 4.632 4.527 0.005 0.000 0.360 250 F C 1.067 176.994 175.800 0.212 0.000 1.106 250 F CA -0.263 57.920 58.000 0.304 0.000 1.170 250 F CB 0.452 39.719 39.000 0.444 0.000 1.113 250 F HN 0.013 nan 8.300 nan 0.000 0.521 251 H N 5.552 124.412 119.070 -0.350 0.000 2.527 251 H HA 0.467 5.037 4.556 0.024 0.000 0.321 251 H C -0.730 174.462 175.328 -0.227 0.000 1.087 251 H CA -0.616 55.324 56.048 -0.180 0.000 1.337 251 H CB 1.660 31.343 29.762 -0.132 0.000 1.440 251 H HN 0.324 nan 8.280 nan 0.000 0.490 252 V N 5.827 125.787 119.914 0.077 0.000 2.638 252 V HA 0.200 4.322 4.120 0.004 0.000 0.306 252 V C -2.218 173.999 176.094 0.203 0.000 1.052 252 V CA -2.045 60.338 62.300 0.138 0.000 0.885 252 V CB 2.044 33.986 31.823 0.199 0.000 0.999 252 V HN 0.669 nan 8.190 nan 0.000 0.424 253 P HA 0.097 nan 4.420 nan 0.000 0.268 253 P C 0.499 177.971 177.300 0.286 0.000 1.205 253 P CA 0.149 63.371 63.100 0.204 0.000 0.771 253 P CB 0.514 32.308 31.700 0.157 0.000 0.858 254 H N 2.968 122.185 119.070 0.246 0.000 2.460 254 H HA -0.194 4.363 4.556 0.002 0.000 0.297 254 H C 1.538 176.999 175.328 0.223 0.000 1.103 254 H CA 2.199 58.445 56.048 0.329 0.000 1.292 254 H CB 0.010 29.911 29.762 0.231 0.000 1.376 254 H HN 0.549 nan 8.280 nan 0.000 0.531 255 E N -0.974 119.321 120.200 0.158 0.000 2.478 255 E HA -0.115 4.238 4.350 0.004 0.000 0.198 255 E C 1.138 177.787 176.600 0.082 0.000 1.046 255 E CA 0.915 57.375 56.400 0.100 0.000 0.870 255 E CB -0.111 29.674 29.700 0.142 0.000 0.818 255 E HN 0.603 nan 8.360 nan 0.000 0.527 256 N N 0.360 119.094 118.700 0.057 0.000 2.236 256 N HA 0.073 4.815 4.740 0.004 0.000 0.196 256 N C -0.244 175.175 175.510 -0.152 0.000 1.114 256 N CA -0.384 52.672 53.050 0.011 0.000 0.859 256 N CB 0.408 38.946 38.487 0.085 0.000 0.982 256 N HN 0.119 nan 8.380 nan 0.000 0.493 257 L N 2.140 123.227 121.223 -0.227 0.000 2.462 257 L HA 0.034 4.376 4.340 0.004 0.000 0.272 257 L C 1.075 177.779 176.870 -0.276 0.000 1.166 257 L CA 0.228 54.848 54.840 -0.367 0.000 0.880 257 L CB 0.782 42.529 42.059 -0.520 0.000 1.142 257 L HN 0.020 nan 8.230 nan 0.000 0.473 258 L N 6.315 127.380 121.223 -0.264 0.000 2.156 258 L HA 0.117 4.460 4.340 0.004 0.000 0.208 258 L C 0.637 177.415 176.870 -0.154 0.000 1.095 258 L CA 1.440 56.154 54.840 -0.211 0.000 0.770 258 L CB 0.019 41.952 42.059 -0.210 0.000 0.914 258 L HN 0.926 nan 8.230 nan 0.000 0.439 259 C N -4.885 114.323 119.300 -0.154 0.000 3.295 259 C HA 0.488 4.950 4.460 0.004 0.000 0.341 259 C C 0.210 175.145 174.990 -0.090 0.000 1.418 259 C CA -0.636 58.321 59.018 -0.101 0.000 1.240 259 C CB 0.373 28.063 27.740 -0.083 0.000 1.562 259 C HN 0.219 nan 8.230 nan 0.000 0.457 260 T N 3.073 117.606 114.554 -0.035 0.000 2.891 260 T HA 0.299 4.651 4.350 0.004 0.000 0.296 260 T C -2.389 172.293 174.700 -0.030 0.000 1.025 260 T CA 0.455 62.556 62.100 0.002 0.000 1.149 260 T CB -0.533 68.347 68.868 0.021 0.000 1.007 260 T HN 0.742 nan 8.240 nan 0.000 0.528 261 P HA 0.446 nan 4.420 nan 0.000 0.269 261 P C 0.759 178.054 177.300 -0.010 0.000 1.209 261 P CA 0.555 63.630 63.100 -0.041 0.000 0.776 261 P CB 0.505 32.201 31.700 -0.008 0.000 0.876 262 G N 0.412 109.201 108.800 -0.019 0.000 2.265 262 G HA2 -0.161 3.801 3.960 0.004 0.000 0.246 262 G HA3 -0.161 3.801 3.960 0.004 0.000 0.246 262 G C 0.441 175.323 174.900 -0.029 0.000 1.299 262 G CA -0.424 44.666 45.100 -0.017 0.000 1.117 262 G HN 0.390 nan 8.290 nan 0.000 0.485 263 L N 0.413 121.615 121.223 -0.035 0.000 2.127 263 L HA -0.058 4.284 4.340 0.004 0.000 0.211 263 L C 3.010 179.851 176.870 -0.049 0.000 1.089 263 L CA 1.824 56.637 54.840 -0.046 0.000 0.757 263 L CB -0.418 41.615 42.059 -0.044 0.000 0.899 263 L HN 0.510 nan 8.230 nan 0.000 0.434 264 K N 0.190 120.562 120.400 -0.047 0.000 2.057 264 K HA -0.155 4.167 4.320 0.004 0.000 0.207 264 K C 2.223 178.788 176.600 -0.058 0.000 1.049 264 K CA 1.450 57.702 56.287 -0.059 0.000 0.931 264 K CB -0.111 32.358 32.500 -0.052 0.000 0.714 264 K HN 0.322 nan 8.250 nan 0.000 0.440 265 A N 1.063 123.858 122.820 -0.042 0.000 1.897 265 A HA -0.171 4.152 4.320 0.004 0.000 0.215 265 A C 2.112 179.710 177.584 0.023 0.000 1.181 265 A CA 1.073 53.092 52.037 -0.030 0.000 0.620 265 A CB -0.423 18.553 19.000 -0.041 0.000 0.821 265 A HN 0.223 nan 8.150 nan 0.000 0.443 266 Q N 0.118 119.943 119.800 0.041 0.000 2.135 266 Q HA -0.153 4.189 4.340 0.004 0.000 0.204 266 Q C 2.061 178.102 176.000 0.070 0.000 0.981 266 Q CA 2.038 57.904 55.803 0.106 0.000 0.856 266 Q CB -0.817 27.915 28.738 -0.010 0.000 0.902 266 Q HN 0.572 nan 8.270 nan 0.000 0.425 267 G N 0.752 109.537 108.800 -0.025 0.000 2.402 267 G HA2 -0.196 3.766 3.960 0.004 0.000 0.216 267 G HA3 -0.196 3.766 3.960 0.004 0.000 0.216 267 G C 1.622 176.439 174.900 -0.138 0.000 1.162 267 G CA 0.651 45.684 45.100 -0.110 0.000 0.777 267 G HN 0.351 nan 8.290 nan 0.000 0.539 268 L N 0.253 121.419 121.223 -0.096 0.000 2.046 268 L HA -0.106 4.236 4.340 0.004 0.000 0.208 268 L C 3.006 179.856 176.870 -0.033 0.000 1.077 268 L CA 0.567 55.351 54.840 -0.093 0.000 0.747 268 L CB -0.523 41.484 42.059 -0.087 0.000 0.896 268 L HN 0.094 nan 8.230 nan 0.000 0.432 269 V N -0.113 119.830 119.914 0.048 0.000 2.295 269 V HA -0.307 3.815 4.120 0.004 0.000 0.246 269 V C 2.487 178.716 176.094 0.225 0.000 1.049 269 V CA 2.098 64.482 62.300 0.140 0.000 1.024 269 V CB -0.520 31.413 31.823 0.184 0.000 0.648 269 V HN 0.525 nan 8.190 nan 0.000 0.447 270 E N 0.063 120.379 120.200 0.194 0.000 2.077 270 E HA -0.221 4.132 4.350 0.004 0.000 0.193 270 E C 2.191 178.962 176.600 0.286 0.000 0.989 270 E CA 1.899 58.451 56.400 0.254 0.000 0.800 270 E CB -0.112 29.731 29.700 0.239 0.000 0.746 270 E HN 0.648 nan 8.360 nan 0.000 0.452 271 T N 0.746 115.344 114.554 0.074 0.000 2.708 271 T HA -0.107 4.245 4.350 0.004 0.000 0.266 271 T C 1.903 176.659 174.700 0.094 0.000 1.037 271 T CA 1.292 63.397 62.100 0.008 0.000 1.146 271 T CB -0.338 68.314 68.868 -0.359 0.000 0.865 271 T HN 0.339 nan 8.240 nan 0.000 0.435 272 A N 1.127 123.946 122.820 -0.002 0.000 1.865 272 A HA -0.028 4.294 4.320 0.004 0.000 0.217 272 A C 1.988 179.480 177.584 -0.154 0.000 1.191 272 A CA 1.440 53.404 52.037 -0.120 0.000 0.623 272 A CB -1.133 17.725 19.000 -0.237 0.000 0.826 272 A HN 0.483 nan 8.150 nan 0.000 0.444 273 F N 0.045 119.965 119.950 -0.051 0.000 2.365 273 F HA -0.028 4.500 4.527 0.002 0.000 0.300 273 F C 2.654 178.445 175.800 -0.014 0.000 1.090 273 F CA 0.804 58.759 58.000 -0.075 0.000 1.408 273 F CB -0.148 38.774 39.000 -0.131 0.000 1.060 273 F HN 0.273 nan 8.300 nan 0.000 0.534 274 A N -0.122 122.840 122.820 0.236 0.000 1.929 274 A HA -0.132 4.190 4.320 0.004 0.000 0.216 274 A C 2.245 179.896 177.584 0.111 0.000 1.176 274 A CA 1.185 53.336 52.037 0.190 0.000 0.628 274 A CB -0.427 18.779 19.000 0.342 0.000 0.816 274 A HN 0.176 nan 8.150 nan 0.000 0.444 275 M N 0.783 120.446 119.600 0.106 0.000 2.099 275 M HA -0.122 4.360 4.480 0.004 0.000 0.262 275 M C 2.498 178.789 176.300 -0.015 0.000 1.067 275 M CA 2.029 57.356 55.300 0.044 0.000 1.124 275 M CB -1.531 31.079 32.600 0.017 0.000 1.353 275 M HN 0.631 nan 8.290 nan 0.000 0.410 276 S N 0.936 116.595 115.700 -0.069 0.000 2.402 276 S HA -0.018 4.454 4.470 0.004 0.000 0.229 276 S C 2.155 176.705 174.600 -0.083 0.000 1.021 276 S CA 1.055 59.185 58.200 -0.117 0.000 0.974 276 S CB -0.736 62.327 63.200 -0.229 0.000 0.800 276 S HN 0.431 nan 8.310 nan 0.000 0.484 277 A N 2.153 124.955 122.820 -0.030 0.000 1.908 277 A HA 0.206 4.528 4.320 0.004 0.000 0.218 277 A C 2.526 180.104 177.584 -0.010 0.000 1.181 277 A CA 1.904 53.932 52.037 -0.014 0.000 0.627 277 A CB -1.433 17.578 19.000 0.018 0.000 0.818 277 A HN 0.867 nan 8.150 nan 0.000 0.445 278 A N -0.660 122.160 122.820 -0.000 0.000 1.897 278 A HA 0.113 4.436 4.320 0.004 0.000 0.215 278 A C 2.114 179.706 177.584 0.013 0.000 1.181 278 A CA 1.308 53.355 52.037 0.016 0.000 0.620 278 A CB -0.483 18.533 19.000 0.028 0.000 0.821 278 A HN 0.440 nan 8.150 nan 0.000 0.443 279 L N -0.672 120.547 121.223 -0.007 0.000 2.240 279 L HA -0.061 4.281 4.340 0.004 0.000 0.211 279 L C 2.299 179.132 176.870 -0.062 0.000 1.106 279 L CA 0.312 55.145 54.840 -0.011 0.000 0.793 279 L CB -0.242 41.810 42.059 -0.012 0.000 0.927 279 L HN 0.208 nan 8.230 nan 0.000 0.446 280 V N 0.405 120.264 119.914 -0.091 0.000 2.720 280 V HA -0.221 3.902 4.120 0.004 0.000 0.256 280 V C 2.511 178.505 176.094 -0.166 0.000 1.082 280 V CA 1.874 64.097 62.300 -0.127 0.000 1.101 280 V CB -0.863 30.902 31.823 -0.097 0.000 0.693 280 V HN 0.590 nan 8.190 nan 0.000 0.479 281 G N -0.399 108.349 108.800 -0.085 0.000 2.442 281 G HA2 -0.239 3.723 3.960 0.004 0.000 0.219 281 G HA3 -0.239 3.723 3.960 0.004 0.000 0.219 281 G C 1.739 176.578 174.900 -0.100 0.000 1.141 281 G CA 0.939 45.995 45.100 -0.074 0.000 0.763 281 G HN 0.619 nan 8.290 nan 0.000 0.554 282 A N 0.321 123.101 122.820 -0.067 0.000 1.972 282 A HA 0.094 4.416 4.320 0.004 0.000 0.219 282 A C 2.430 179.936 177.584 -0.130 0.000 1.169 282 A CA 1.677 53.699 52.037 -0.025 0.000 0.635 282 A CB -0.285 18.750 19.000 0.058 0.000 0.810 282 A HN 0.408 nan 8.150 nan 0.000 0.446 283 M N -0.722 118.660 119.600 -0.364 0.000 2.123 283 M HA -0.059 4.423 4.480 0.004 0.000 0.263 283 M C 2.576 178.489 176.300 -0.645 0.000 1.069 283 M CA 1.337 56.188 55.300 -0.747 0.000 1.133 283 M CB -0.375 31.520 32.600 -1.175 0.000 1.356 283 M HN 0.435 nan 8.290 nan 0.000 0.415 284 A N 0.762 123.130 122.820 -0.754 0.000 1.883 284 A HA -0.177 4.145 4.320 0.004 0.000 0.217 284 A C 2.096 179.626 177.584 -0.090 0.000 1.186 284 A CA 1.695 53.450 52.037 -0.470 0.000 0.624 284 A CB -1.065 17.765 19.000 -0.284 0.000 0.822 284 A HN 0.465 nan 8.150 nan 0.000 0.444 285 I N -0.393 120.126 120.570 -0.084 0.000 2.208 285 I HA -0.226 3.946 4.170 0.004 0.000 0.245 285 I C 2.698 178.852 176.117 0.062 0.000 1.097 285 I CA 1.115 62.412 61.300 -0.006 0.000 1.363 285 I CB -0.647 37.346 38.000 -0.010 0.000 1.051 285 I HN 0.417 nan 8.210 nan 0.000 0.413 286 G N 0.217 109.071 108.800 0.090 0.000 2.433 286 G HA2 -0.246 3.716 3.960 0.004 0.000 0.216 286 G HA3 -0.246 3.716 3.960 0.004 0.000 0.216 286 G C 1.639 176.664 174.900 0.207 0.000 1.186 286 G CA 1.465 46.676 45.100 0.186 0.000 0.779 286 G HN 0.277 nan 8.290 nan 0.000 0.543 287 T N 1.674 116.381 114.554 0.255 0.000 2.684 287 T HA -0.060 4.292 4.350 0.004 0.000 0.267 287 T C 2.739 177.556 174.700 0.195 0.000 1.036 287 T CA 1.776 64.038 62.100 0.270 0.000 1.148 287 T CB -0.377 68.752 68.868 0.436 0.000 0.863 287 T HN 0.385 nan 8.240 nan 0.000 0.436 288 A N 1.038 123.964 122.820 0.177 0.000 2.014 288 A HA 0.045 4.368 4.320 0.004 0.000 0.218 288 A C 2.266 179.958 177.584 0.181 0.000 1.163 288 A CA 1.239 53.368 52.037 0.155 0.000 0.652 288 A CB -0.470 18.591 19.000 0.101 0.000 0.808 288 A HN 0.399 nan 8.150 nan 0.000 0.449 289 R N -0.236 120.364 120.500 0.167 0.000 2.092 289 R HA -0.070 4.272 4.340 0.004 0.000 0.231 289 R C 2.253 178.692 176.300 0.233 0.000 1.119 289 R CA 1.311 57.542 56.100 0.218 0.000 0.970 289 R CB -0.346 30.054 30.300 0.166 0.000 0.864 289 R HN 0.423 nan 8.270 nan 0.000 0.440 290 A N 0.799 123.711 122.820 0.153 0.000 1.902 290 A HA -0.115 4.208 4.320 0.004 0.000 0.217 290 A C 2.345 179.959 177.584 0.050 0.000 1.181 290 A CA 1.680 53.761 52.037 0.074 0.000 0.623 290 A CB -0.767 18.256 19.000 0.038 0.000 0.818 290 A HN 0.530 nan 8.150 nan 0.000 0.443 291 A N -0.878 122.021 122.820 0.132 0.000 1.877 291 A HA -0.067 4.255 4.320 0.004 0.000 0.216 291 A C 2.074 179.874 177.584 0.360 0.000 1.186 291 A CA 1.741 53.932 52.037 0.258 0.000 0.620 291 A CB -0.817 18.386 19.000 0.338 0.000 0.822 291 A HN 0.801 nan 8.150 nan 0.000 0.443 292 F N 1.075 121.119 119.950 0.157 0.000 2.095 292 F HA -0.161 4.368 4.527 0.003 0.000 0.298 292 F C 2.134 178.008 175.800 0.122 0.000 1.104 292 F CA 2.261 60.339 58.000 0.131 0.000 1.232 292 F CB -0.415 38.634 39.000 0.082 0.000 0.987 292 F HN 0.379 nan 8.300 nan 0.000 0.475 293 E N -0.166 119.941 120.200 -0.156 0.000 2.106 293 E HA -0.237 4.116 4.350 0.004 0.000 0.192 293 E C 2.132 178.638 176.600 -0.157 0.000 0.984 293 E CA 1.225 57.459 56.400 -0.278 0.000 0.806 293 E CB -0.286 29.378 29.700 -0.059 0.000 0.750 293 E HN 0.602 nan 8.360 nan 0.000 0.458 294 E N 0.861 121.026 120.200 -0.059 0.000 2.051 294 E HA -0.215 4.137 4.350 0.004 0.000 0.192 294 E C 2.037 178.730 176.600 0.155 0.000 0.991 294 E CA 1.194 57.587 56.400 -0.012 0.000 0.799 294 E CB -0.070 29.497 29.700 -0.221 0.000 0.748 294 E HN 0.218 nan 8.360 nan 0.000 0.449 295 A N 0.882 123.864 122.820 0.270 0.000 1.883 295 A HA -0.186 4.136 4.320 0.004 0.000 0.217 295 A C 2.185 179.831 177.584 0.102 0.000 1.186 295 A CA 1.520 53.702 52.037 0.241 0.000 0.624 295 A CB -0.840 18.267 19.000 0.178 0.000 0.822 295 A HN 0.406 nan 8.150 nan 0.000 0.444 296 L N -0.109 121.037 121.223 -0.129 0.000 2.012 296 L HA -0.137 4.205 4.340 0.004 0.000 0.210 296 L C 2.382 179.192 176.870 -0.100 0.000 1.073 296 L CA 2.124 56.836 54.840 -0.212 0.000 0.748 296 L CB -0.545 41.171 42.059 -0.571 0.000 0.891 296 L HN 0.147 nan 8.230 nan 0.000 0.431 297 V N -0.672 119.196 119.914 -0.077 0.000 2.343 297 V HA -0.297 3.825 4.120 0.004 0.000 0.247 297 V C 2.292 178.381 176.094 -0.008 0.000 1.051 297 V CA 2.027 64.297 62.300 -0.051 0.000 1.036 297 V CB -0.784 31.018 31.823 -0.036 0.000 0.654 297 V HN 0.553 nan 8.190 nan 0.000 0.451 298 F N 1.561 121.484 119.950 -0.045 0.000 2.065 298 F HA -0.251 4.278 4.527 0.004 0.000 0.298 298 F C 2.307 178.088 175.800 -0.032 0.000 1.112 298 F CA 1.889 59.882 58.000 -0.013 0.000 1.212 298 F CB -0.548 38.483 39.000 0.052 0.000 0.975 298 F HN 0.091 nan 8.300 nan 0.000 0.476 299 A N -0.291 122.583 122.820 0.090 0.000 2.019 299 A HA -0.191 4.131 4.320 0.004 0.000 0.219 299 A C 2.055 179.565 177.584 -0.123 0.000 1.164 299 A CA 1.728 53.771 52.037 0.010 0.000 0.644 299 A CB -0.631 18.418 19.000 0.082 0.000 0.805 299 A HN 0.520 nan 8.150 nan 0.000 0.449 300 K N -0.225 120.059 120.400 -0.192 0.000 2.404 300 K HA 0.048 4.370 4.320 0.004 0.000 0.194 300 K C 1.083 177.262 176.600 -0.702 0.000 1.023 300 K CA 0.818 56.916 56.287 -0.315 0.000 1.094 300 K CB 0.214 32.592 32.500 -0.203 0.000 0.841 300 K HN 0.584 nan 8.250 nan 0.000 0.523 301 S N -0.960 114.384 115.700 -0.593 0.000 2.787 301 S HA 0.123 4.595 4.470 0.004 0.000 0.255 301 S C -0.326 174.076 174.600 -0.330 0.000 1.051 301 S CA -0.635 57.201 58.200 -0.607 0.000 1.124 301 S CB 0.538 63.544 63.200 -0.322 0.000 1.104 301 S HN 0.012 nan 8.310 nan 0.000 0.623 302 D N 1.902 122.095 120.400 -0.345 0.000 2.629 302 D HA 0.313 4.955 4.640 0.004 0.000 0.250 302 D C 0.413 176.661 176.300 -0.087 0.000 1.126 302 D CA -0.042 53.766 54.000 -0.320 0.000 0.852 302 D CB 2.478 42.700 40.800 -0.963 0.000 1.335 302 D HN 0.202 nan 8.370 nan 0.000 0.518 303 T N 0.416 114.971 114.554 0.002 0.000 3.086 303 T HA 0.046 4.398 4.350 0.004 0.000 0.250 303 T C 0.862 175.590 174.700 0.047 0.000 1.074 303 T CA -0.194 61.919 62.100 0.022 0.000 0.988 303 T CB 0.068 68.916 68.868 -0.033 0.000 0.988 303 T HN 0.469 nan 8.240 nan 0.000 0.530 304 R N 0.933 121.452 120.500 0.032 0.000 3.301 304 R HA -0.190 4.152 4.340 0.004 0.000 0.249 304 R C 1.321 177.656 176.300 0.058 0.000 0.964 304 R CA 0.782 56.928 56.100 0.076 0.000 0.653 304 R CB -2.553 27.822 30.300 0.125 0.000 1.043 304 R HN 1.089 nan 8.270 nan 0.000 0.454 305 G N -2.234 106.588 108.800 0.037 0.000 2.162 305 G HA2 -0.302 3.660 3.960 0.004 0.000 0.260 305 G HA3 -0.302 3.660 3.960 0.004 0.000 0.260 305 G C 0.546 175.460 174.900 0.023 0.000 0.976 305 G CA 0.693 45.808 45.100 0.026 0.000 0.655 305 G HN 0.872 nan 8.290 nan 0.000 0.533 306 G N -0.846 107.976 108.800 0.036 0.000 2.613 306 G HA2 0.662 4.625 3.960 0.004 0.000 0.303 306 G HA3 0.662 4.625 3.960 0.004 0.000 0.303 306 G C 1.212 176.114 174.900 0.004 0.000 1.312 306 G CA 0.793 45.919 45.100 0.042 0.000 1.036 306 G HN 1.122 nan 8.290 nan 0.000 0.513 307 S N -1.423 114.275 115.700 -0.005 0.000 2.446 307 S HA 0.085 4.557 4.470 0.004 0.000 0.225 307 S C 0.772 175.306 174.600 -0.110 0.000 1.016 307 S CA 0.562 58.732 58.200 -0.049 0.000 0.943 307 S CB -0.260 62.918 63.200 -0.036 0.000 0.786 307 S HN 0.635 nan 8.310 nan 0.000 0.508 308 K N 0.567 120.903 120.400 -0.106 0.000 2.328 308 K HA 0.464 4.787 4.320 0.004 0.000 0.246 308 K C -1.050 175.443 176.600 -0.178 0.000 0.955 308 K CA -0.977 55.191 56.287 -0.199 0.000 0.817 308 K CB 0.643 33.030 32.500 -0.188 0.000 1.208 308 K HN 0.008 nan 8.250 nan 0.000 0.432 309 H N 1.854 120.855 119.070 -0.114 0.000 2.972 309 H HA -0.035 4.523 4.556 0.004 0.000 0.343 309 H C 1.367 176.610 175.328 -0.142 0.000 1.054 309 H CA 0.234 56.210 56.048 -0.119 0.000 1.412 309 H CB 0.531 30.226 29.762 -0.111 0.000 1.385 309 H HN 0.768 nan 8.280 nan 0.000 0.600 310 I N 0.384 120.993 120.570 0.065 0.000 2.700 310 I HA -0.128 4.045 4.170 0.004 0.000 0.261 310 I C 2.210 178.358 176.117 0.052 0.000 1.219 310 I CA 0.999 62.368 61.300 0.115 0.000 1.463 310 I CB -0.272 37.871 38.000 0.239 0.000 1.092 310 I HN 0.434 nan 8.210 nan 0.000 0.452 311 I N 1.549 122.131 120.570 0.020 0.000 2.657 311 I HA -0.215 3.957 4.170 0.004 0.000 0.261 311 I C 2.106 178.206 176.117 -0.027 0.000 1.212 311 I CA 1.386 62.695 61.300 0.015 0.000 1.453 311 I CB -0.195 37.810 38.000 0.008 0.000 1.092 311 I HN 0.238 nan 8.210 nan 0.000 0.452 312 E N -0.127 119.992 120.200 -0.133 0.000 2.435 312 E HA -0.020 4.332 4.350 0.004 0.000 0.195 312 E C 0.073 176.563 176.600 -0.184 0.000 1.029 312 E CA 0.298 56.596 56.400 -0.171 0.000 0.865 312 E CB -0.171 29.399 29.700 -0.218 0.000 0.833 312 E HN 0.555 nan 8.360 nan 0.000 0.510 313 H N 1.313 120.401 119.070 0.030 0.000 2.690 313 H HA 0.150 4.709 4.556 0.004 0.000 0.314 313 H C 1.238 176.582 175.328 0.027 0.000 1.069 313 H CA 0.046 56.109 56.048 0.025 0.000 1.436 313 H CB 0.987 30.765 29.762 0.026 0.000 1.462 313 H HN 0.105 nan 8.280 nan 0.000 0.511 314 Q N 1.925 121.805 119.800 0.133 0.000 2.152 314 Q HA -0.130 4.212 4.340 0.004 0.000 0.206 314 Q C 1.768 177.814 176.000 0.076 0.000 0.985 314 Q CA 1.698 57.550 55.803 0.081 0.000 0.863 314 Q CB 0.171 28.945 28.738 0.060 0.000 0.904 314 Q HN 0.525 nan 8.270 nan 0.000 0.422 315 S N 0.016 115.765 115.700 0.081 0.000 2.383 315 S HA -0.094 4.378 4.470 0.004 0.000 0.227 315 S C 2.108 176.747 174.600 0.065 0.000 1.026 315 S CA 0.960 59.193 58.200 0.056 0.000 0.981 315 S CB -0.075 63.145 63.200 0.034 0.000 0.818 315 S HN 0.151 nan 8.310 nan 0.000 0.472 316 V N 2.047 122.019 119.914 0.097 0.000 2.307 316 V HA -0.167 3.955 4.120 0.004 0.000 0.245 316 V C 2.672 178.822 176.094 0.093 0.000 1.045 316 V CA 1.680 64.041 62.300 0.102 0.000 1.024 316 V CB -1.231 30.680 31.823 0.147 0.000 0.651 316 V HN 0.527 nan 8.190 nan 0.000 0.449 317 A N -0.092 122.782 122.820 0.089 0.000 1.908 317 A HA -0.272 4.050 4.320 0.004 0.000 0.218 317 A C 1.991 179.621 177.584 0.077 0.000 1.181 317 A CA 2.084 54.169 52.037 0.080 0.000 0.627 317 A CB -0.688 18.350 19.000 0.063 0.000 0.818 317 A HN 0.532 nan 8.150 nan 0.000 0.445 318 D N -0.140 120.299 120.400 0.064 0.000 2.149 318 D HA -0.129 4.513 4.640 0.004 0.000 0.198 318 D C 1.912 178.245 176.300 0.055 0.000 0.990 318 D CA 1.107 55.137 54.000 0.051 0.000 0.839 318 D CB -0.123 40.700 40.800 0.040 0.000 0.948 318 D HN 0.230 nan 8.370 nan 0.000 0.460 319 K N 0.426 120.863 120.400 0.062 0.000 2.026 319 K HA -0.033 4.289 4.320 0.004 0.000 0.208 319 K C 2.405 179.069 176.600 0.108 0.000 1.048 319 K CA 0.438 56.765 56.287 0.066 0.000 0.929 319 K CB -0.705 31.829 32.500 0.056 0.000 0.713 319 K HN 0.263 nan 8.250 nan 0.000 0.439 320 L N 0.467 121.779 121.223 0.148 0.000 2.093 320 L HA -0.100 4.242 4.340 0.004 0.000 0.208 320 L C 2.439 179.447 176.870 0.231 0.000 1.085 320 L CA 0.759 55.761 54.840 0.270 0.000 0.755 320 L CB -0.395 41.818 42.059 0.256 0.000 0.904 320 L HN 0.071 nan 8.230 nan 0.000 0.435 321 I N -0.059 120.587 120.570 0.127 0.000 2.226 321 I HA -0.292 3.880 4.170 0.004 0.000 0.245 321 I C 2.088 178.213 176.117 0.014 0.000 1.100 321 I CA 1.256 62.595 61.300 0.065 0.000 1.374 321 I CB -0.300 37.729 38.000 0.047 0.000 1.057 321 I HN 0.259 nan 8.210 nan 0.000 0.413 322 D N 0.323 120.737 120.400 0.024 0.000 2.117 322 D HA -0.149 4.493 4.640 0.004 0.000 0.198 322 D C 2.292 178.571 176.300 -0.035 0.000 0.982 322 D CA 1.179 55.180 54.000 0.001 0.000 0.828 322 D CB -0.451 40.358 40.800 0.015 0.000 0.967 322 D HN 0.354 nan 8.370 nan 0.000 0.464 323 C N 0.705 119.994 119.300 -0.020 0.000 2.413 323 C HA -0.134 4.328 4.460 0.004 0.000 0.276 323 C C 2.542 177.323 174.990 -0.349 0.000 1.236 323 C CA 0.627 59.592 59.018 -0.088 0.000 1.735 323 C CB -0.594 27.212 27.740 0.110 0.000 2.031 323 C HN 0.245 nan 8.230 nan 0.000 0.474 324 K N 1.330 121.452 120.400 -0.464 0.000 2.026 324 K HA -0.043 4.279 4.320 0.004 0.000 0.208 324 K C 1.598 178.002 176.600 -0.327 0.000 1.048 324 K CA 1.643 57.546 56.287 -0.639 0.000 0.929 324 K CB -0.704 31.579 32.500 -0.362 0.000 0.713 324 K HN 0.516 nan 8.250 nan 0.000 0.439 325 I N 0.316 120.778 120.570 -0.180 0.000 2.226 325 I HA -0.285 3.887 4.170 0.004 0.000 0.245 325 I C 2.341 178.417 176.117 -0.068 0.000 1.100 325 I CA 1.338 62.577 61.300 -0.100 0.000 1.374 325 I CB -0.193 37.778 38.000 -0.048 0.000 1.057 325 I HN 0.161 nan 8.210 nan 0.000 0.413 326 R N 0.449 120.906 120.500 -0.072 0.000 2.081 326 R HA -0.118 4.224 4.340 0.004 0.000 0.235 326 R C 2.301 178.567 176.300 -0.056 0.000 1.131 326 R CA 1.218 57.297 56.100 -0.035 0.000 0.960 326 R CB -0.352 29.896 30.300 -0.086 0.000 0.856 326 R HN 0.328 nan 8.270 nan 0.000 0.436 327 L N 0.196 121.333 121.223 -0.144 0.000 2.093 327 L HA -0.153 4.189 4.340 0.004 0.000 0.208 327 L C 2.490 179.274 176.870 -0.144 0.000 1.085 327 L CA 1.084 55.834 54.840 -0.150 0.000 0.755 327 L CB -0.246 41.673 42.059 -0.234 0.000 0.904 327 L HN 0.128 nan 8.230 nan 0.000 0.435 328 E N 0.115 120.217 120.200 -0.163 0.000 2.046 328 E HA -0.178 4.174 4.350 0.004 0.000 0.190 328 E C 2.152 178.662 176.600 -0.151 0.000 0.982 328 E CA 1.963 58.257 56.400 -0.178 0.000 0.800 328 E CB -0.175 29.422 29.700 -0.172 0.000 0.756 328 E HN 0.487 nan 8.360 nan 0.000 0.449 329 T N -2.133 112.379 114.554 -0.069 0.000 2.821 329 T HA -0.064 4.289 4.350 0.004 0.000 0.267 329 T C 2.178 176.897 174.700 0.033 0.000 1.046 329 T CA 1.356 63.436 62.100 -0.033 0.000 1.139 329 T CB -0.502 68.375 68.868 0.015 0.000 0.871 329 T HN -0.012 nan 8.240 nan 0.000 0.454 330 S N 1.125 116.902 115.700 0.128 0.000 2.356 330 S HA -0.036 4.436 4.470 0.004 0.000 0.223 330 S C 2.162 176.750 174.600 -0.019 0.000 1.032 330 S CA 1.140 59.421 58.200 0.136 0.000 1.005 330 S CB -0.372 62.863 63.200 0.059 0.000 0.867 330 S HN 0.528 nan 8.310 nan 0.000 0.449 331 R N 0.377 120.788 120.500 -0.149 0.000 2.075 331 R HA -0.018 4.325 4.340 0.004 0.000 0.232 331 R C 1.928 177.958 176.300 -0.451 0.000 1.126 331 R CA 0.886 56.785 56.100 -0.334 0.000 0.963 331 R CB -0.296 29.710 30.300 -0.490 0.000 0.858 331 R HN 0.241 nan 8.270 nan 0.000 0.435 332 L N 0.876 121.901 121.223 -0.330 0.000 2.042 332 L HA -0.191 4.151 4.340 0.004 0.000 0.210 332 L C 2.269 179.130 176.870 -0.015 0.000 1.076 332 L CA 1.376 56.109 54.840 -0.177 0.000 0.749 332 L CB -1.052 40.917 42.059 -0.149 0.000 0.893 332 L HN 0.261 nan 8.230 nan 0.000 0.432 333 L N -1.274 119.934 121.223 -0.025 0.000 2.056 333 L HA -0.122 4.220 4.340 0.004 0.000 0.207 333 L C 2.426 179.343 176.870 0.078 0.000 1.078 333 L CA 1.324 56.177 54.840 0.021 0.000 0.749 333 L CB -0.448 41.611 42.059 -0.001 0.000 0.901 333 L HN 0.010 nan 8.230 nan 0.000 0.433 334 V N -1.303 118.662 119.914 0.086 0.000 2.295 334 V HA -0.288 3.834 4.120 0.004 0.000 0.246 334 V C 2.271 178.549 176.094 0.306 0.000 1.049 334 V CA 2.005 64.403 62.300 0.163 0.000 1.024 334 V CB -0.939 30.987 31.823 0.170 0.000 0.648 334 V HN 0.537 nan 8.190 nan 0.000 0.447 335 W N 0.622 121.952 121.300 0.050 0.000 2.358 335 W HA -0.125 4.537 4.660 0.003 0.000 0.303 335 W C 2.541 179.082 176.519 0.037 0.000 1.208 335 W CA 1.450 58.826 57.345 0.053 0.000 1.274 335 W CB -1.054 28.459 29.460 0.088 0.000 1.138 335 W HN 0.205 nan 8.180 nan 0.000 0.515 336 K N 0.806 121.363 120.400 0.262 0.000 2.057 336 K HA -0.109 4.213 4.320 0.004 0.000 0.207 336 K C 2.086 178.740 176.600 0.090 0.000 1.049 336 K CA 2.148 58.518 56.287 0.139 0.000 0.931 336 K CB -0.811 31.750 32.500 0.102 0.000 0.714 336 K HN -0.064 nan 8.250 nan 0.000 0.440 337 A N 0.351 123.227 122.820 0.092 0.000 1.898 337 A HA -0.072 4.251 4.320 0.004 0.000 0.216 337 A C 2.302 179.916 177.584 0.049 0.000 1.181 337 A CA 1.830 53.899 52.037 0.052 0.000 0.620 337 A CB -0.964 18.064 19.000 0.046 0.000 0.819 337 A HN 0.271 nan 8.150 nan 0.000 0.442 338 V N -3.229 116.731 119.914 0.077 0.000 2.453 338 V HA -0.137 3.985 4.120 0.004 0.000 0.247 338 V C 2.155 178.271 176.094 0.035 0.000 1.048 338 V CA 2.660 64.993 62.300 0.054 0.000 1.049 338 V CB -1.693 30.162 31.823 0.054 0.000 0.672 338 V HN 0.361 nan 8.190 nan 0.000 0.457 339 T N 0.650 115.226 114.554 0.037 0.000 2.788 339 T HA -0.137 4.215 4.350 0.004 0.000 0.268 339 T C 1.923 176.631 174.700 0.014 0.000 1.044 339 T CA 2.349 64.458 62.100 0.015 0.000 1.139 339 T CB -0.528 68.348 68.868 0.015 0.000 0.867 339 T HN 0.714 nan 8.240 nan 0.000 0.454 340 T N 2.238 116.803 114.554 0.018 0.000 2.708 340 T HA 0.025 4.378 4.350 0.004 0.000 0.266 340 T C 1.923 176.633 174.700 0.015 0.000 1.037 340 T CA 0.921 63.025 62.100 0.007 0.000 1.146 340 T CB -0.427 68.438 68.868 -0.006 0.000 0.865 340 T HN 0.255 nan 8.240 nan 0.000 0.435 341 L N 0.631 121.868 121.223 0.024 0.000 2.191 341 L HA -0.076 4.266 4.340 0.004 0.000 0.212 341 L C 2.487 179.403 176.870 0.076 0.000 1.103 341 L CA 1.293 56.170 54.840 0.061 0.000 0.769 341 L CB -0.440 41.661 42.059 0.070 0.000 0.908 341 L HN 0.315 nan 8.230 nan 0.000 0.438 342 E N -0.900 119.327 120.200 0.045 0.000 2.481 342 E HA -0.103 4.249 4.350 0.004 0.000 0.195 342 E C 0.267 176.886 176.600 0.032 0.000 1.047 342 E CA -0.079 56.342 56.400 0.035 0.000 0.867 342 E CB 0.148 29.857 29.700 0.016 0.000 0.858 342 E HN 0.237 nan 8.360 nan 0.000 0.513 343 D N 1.066 121.487 120.400 0.034 0.000 2.339 343 D HA 0.004 4.646 4.640 0.004 0.000 0.241 343 D C 0.479 176.804 176.300 0.041 0.000 1.183 343 D CA 0.132 54.148 54.000 0.027 0.000 0.859 343 D CB 0.877 41.688 40.800 0.018 0.000 1.067 343 D HN -0.003 nan 8.370 nan 0.000 0.484 344 E N 2.326 122.546 120.200 0.034 0.000 2.153 344 E HA -0.177 4.175 4.350 0.004 0.000 0.194 344 E C 1.557 178.180 176.600 0.039 0.000 0.988 344 E CA 0.939 57.361 56.400 0.038 0.000 0.811 344 E CB 0.155 29.870 29.700 0.024 0.000 0.746 344 E HN 0.592 nan 8.360 nan 0.000 0.466 345 A N 0.669 123.508 122.820 0.032 0.000 2.168 345 A HA 0.012 4.334 4.320 0.004 0.000 0.215 345 A C 0.972 178.578 177.584 0.037 0.000 1.152 345 A CA 0.369 52.424 52.037 0.030 0.000 0.716 345 A CB -0.129 18.885 19.000 0.022 0.000 0.794 345 A HN 0.052 nan 8.150 nan 0.000 0.465 346 L N 0.545 121.794 121.223 0.044 0.000 2.325 346 L HA 0.283 4.625 4.340 0.004 0.000 0.279 346 L C 0.123 177.035 176.870 0.070 0.000 1.054 346 L CA -0.705 54.161 54.840 0.043 0.000 0.804 346 L CB 1.130 43.206 42.059 0.027 0.000 1.200 346 L HN 0.240 nan 8.230 nan 0.000 0.436 347 E N 1.656 121.895 120.200 0.064 0.000 2.437 347 E HA -0.162 4.190 4.350 0.004 0.000 0.263 347 E C 0.400 177.083 176.600 0.138 0.000 1.030 347 E CA 0.241 56.701 56.400 0.099 0.000 0.934 347 E CB 0.840 30.582 29.700 0.071 0.000 0.943 347 E HN 0.651 nan 8.360 nan 0.000 0.444 348 W N 4.550 125.856 121.300 0.010 0.000 2.304 348 W HA -0.321 4.341 4.660 0.004 0.000 0.315 348 W C 1.737 178.265 176.519 0.016 0.000 1.233 348 W CA 2.017 59.368 57.345 0.010 0.000 1.261 348 W CB 0.009 29.473 29.460 0.007 0.000 1.150 348 W HN 0.611 nan 8.180 nan 0.000 0.494 349 K N -0.136 120.222 120.400 -0.070 0.000 2.211 349 K HA -0.173 4.149 4.320 0.004 0.000 0.204 349 K C 1.597 178.082 176.600 -0.193 0.000 1.047 349 K CA 1.898 58.083 56.287 -0.171 0.000 0.935 349 K CB -0.997 31.495 32.500 -0.012 0.000 0.728 349 K HN 0.107 nan 8.250 nan 0.000 0.452 350 V N 1.804 121.639 119.914 -0.130 0.000 2.358 350 V HA -0.179 3.943 4.120 0.004 0.000 0.246 350 V C 2.223 178.208 176.094 -0.183 0.000 1.047 350 V CA 1.793 64.028 62.300 -0.108 0.000 1.035 350 V CB -0.421 31.368 31.823 -0.056 0.000 0.658 350 V HN 0.359 nan 8.190 nan 0.000 0.452 351 K N -0.210 120.020 120.400 -0.284 0.000 2.057 351 K HA -0.126 4.196 4.320 0.004 0.000 0.206 351 K C 2.119 178.398 176.600 -0.536 0.000 1.050 351 K CA 1.248 57.319 56.287 -0.359 0.000 0.935 351 K CB -0.366 31.912 32.500 -0.370 0.000 0.715 351 K HN 0.262 nan 8.250 nan 0.000 0.439 352 L N 2.019 122.724 121.223 -0.864 0.000 2.017 352 L HA -0.180 4.162 4.340 0.004 0.000 0.208 352 L C 2.372 179.043 176.870 -0.331 0.000 1.073 352 L CA 1.844 56.252 54.840 -0.721 0.000 0.745 352 L CB -0.408 41.168 42.059 -0.805 0.000 0.894 352 L HN 0.192 nan 8.230 nan 0.000 0.432 353 E N -0.681 119.368 120.200 -0.253 0.000 2.051 353 E HA -0.297 4.056 4.350 0.004 0.000 0.192 353 E C 2.183 178.724 176.600 -0.099 0.000 0.991 353 E CA 1.837 58.157 56.400 -0.134 0.000 0.799 353 E CB -0.178 29.489 29.700 -0.055 0.000 0.748 353 E HN 0.493 nan 8.360 nan 0.000 0.449 354 M N 0.873 120.410 119.600 -0.105 0.000 2.108 354 M HA -0.117 4.365 4.480 0.004 0.000 0.261 354 M C 2.034 178.302 176.300 -0.053 0.000 1.066 354 M CA 1.959 57.222 55.300 -0.062 0.000 1.107 354 M CB -0.458 32.108 32.600 -0.056 0.000 1.356 354 M HN 0.127 nan 8.290 nan 0.000 0.406 355 A N -0.291 122.474 122.820 -0.091 0.000 1.930 355 A HA -0.120 4.202 4.320 0.004 0.000 0.217 355 A C 2.042 179.608 177.584 -0.031 0.000 1.175 355 A CA 1.776 53.779 52.037 -0.057 0.000 0.627 355 A CB -0.560 18.390 19.000 -0.082 0.000 0.815 355 A HN 0.544 nan 8.150 nan 0.000 0.443 356 M N -0.316 119.255 119.600 -0.048 0.000 2.099 356 M HA -0.147 4.335 4.480 0.004 0.000 0.262 356 M C 2.235 178.536 176.300 0.001 0.000 1.067 356 M CA 1.459 56.744 55.300 -0.025 0.000 1.124 356 M CB -1.711 30.862 32.600 -0.045 0.000 1.353 356 M HN 0.531 nan 8.290 nan 0.000 0.410 357 Q N -0.527 119.273 119.800 -0.000 0.000 2.061 357 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 357 Q C 2.040 178.083 176.000 0.071 0.000 0.984 357 Q CA 2.142 57.963 55.803 0.030 0.000 0.846 357 Q CB -0.552 28.194 28.738 0.013 0.000 0.902 357 Q HN 0.511 nan 8.270 nan 0.000 0.421 358 T N 1.170 115.756 114.554 0.053 0.000 2.684 358 T HA -0.157 4.195 4.350 0.004 0.000 0.267 358 T C 1.737 176.489 174.700 0.087 0.000 1.036 358 T CA 1.126 63.274 62.100 0.080 0.000 1.148 358 T CB -0.098 68.801 68.868 0.052 0.000 0.863 358 T HN 0.111 nan 8.240 nan 0.000 0.436 359 K N 1.021 121.453 120.400 0.054 0.000 2.026 359 K HA -0.001 4.321 4.320 0.004 0.000 0.208 359 K C 2.266 178.904 176.600 0.063 0.000 1.048 359 K CA 1.240 57.556 56.287 0.047 0.000 0.929 359 K CB -0.620 31.897 32.500 0.029 0.000 0.713 359 K HN 0.370 nan 8.250 nan 0.000 0.439 360 I N -0.068 120.543 120.570 0.068 0.000 2.113 360 I HA -0.321 3.851 4.170 0.004 0.000 0.238 360 I C 2.475 178.645 176.117 0.088 0.000 1.070 360 I CA 1.537 62.879 61.300 0.070 0.000 1.332 360 I CB -0.501 37.539 38.000 0.067 0.000 1.044 360 I HN 0.140 nan 8.210 nan 0.000 0.402 361 Y N 1.862 122.168 120.300 0.009 0.000 2.089 361 Y HA -0.334 4.218 4.550 0.004 0.000 0.282 361 Y C 2.988 178.892 175.900 0.007 0.000 1.139 361 Y CA 2.397 60.502 58.100 0.007 0.000 1.123 361 Y CB -0.800 37.662 38.460 0.003 0.000 0.980 361 Y HN 0.327 nan 8.280 nan 0.000 0.493 362 T N -2.866 111.689 114.554 0.002 0.000 2.746 362 T HA -0.215 4.137 4.350 0.004 0.000 0.267 362 T C 1.894 176.533 174.700 -0.102 0.000 1.039 362 T CA 2.182 64.232 62.100 -0.083 0.000 1.142 362 T CB -1.433 67.447 68.868 0.020 0.000 0.866 362 T HN 0.568 nan 8.240 nan 0.000 0.444 363 T N -0.074 114.464 114.554 -0.027 0.000 2.777 363 T HA -0.100 4.253 4.350 0.004 0.000 0.266 363 T C 1.715 176.416 174.700 0.002 0.000 1.040 363 T CA 1.287 63.411 62.100 0.040 0.000 1.141 363 T CB -0.660 68.283 68.868 0.126 0.000 0.868 363 T HN 0.221 nan 8.240 nan 0.000 0.444 364 D N 0.929 121.296 120.400 -0.056 0.000 2.097 364 D HA -0.021 4.621 4.640 0.004 0.000 0.195 364 D C 2.258 178.484 176.300 -0.123 0.000 0.989 364 D CA 0.758 54.713 54.000 -0.075 0.000 0.827 364 D CB -0.507 40.249 40.800 -0.074 0.000 0.966 364 D HN 0.282 nan 8.370 nan 0.000 0.456 365 V N 0.816 120.580 119.914 -0.250 0.000 2.719 365 V HA -0.096 4.026 4.120 0.004 0.000 0.252 365 V C 2.308 178.311 176.094 -0.151 0.000 1.065 365 V CA 1.313 63.444 62.300 -0.282 0.000 1.086 365 V CB -0.305 31.125 31.823 -0.653 0.000 0.700 365 V HN 0.155 nan 8.190 nan 0.000 0.467 366 A N -0.080 122.681 122.820 -0.099 0.000 1.902 366 A HA -0.165 4.157 4.320 0.004 0.000 0.217 366 A C 2.359 179.959 177.584 0.026 0.000 1.181 366 A CA 2.084 54.119 52.037 -0.003 0.000 0.623 366 A CB -0.622 18.422 19.000 0.074 0.000 0.818 366 A HN 0.341 nan 8.150 nan 0.000 0.443 367 V N 0.166 120.087 119.914 0.012 0.000 2.287 367 V HA -0.326 3.796 4.120 0.004 0.000 0.248 367 V C 2.410 178.505 176.094 0.001 0.000 1.053 367 V CA 2.447 64.751 62.300 0.005 0.000 1.027 367 V CB -1.003 30.813 31.823 -0.012 0.000 0.646 367 V HN 0.656 nan 8.190 nan 0.000 0.447 368 E N -0.928 119.260 120.200 -0.019 0.000 2.085 368 E HA -0.277 4.075 4.350 0.004 0.000 0.194 368 E C 2.283 178.883 176.600 0.000 0.000 0.994 368 E CA 1.684 58.073 56.400 -0.018 0.000 0.801 368 E CB -0.414 29.263 29.700 -0.037 0.000 0.743 368 E HN 0.690 nan 8.360 nan 0.000 0.453 369 C N 0.421 119.723 119.300 0.003 0.000 2.429 369 C HA -0.108 4.355 4.460 0.004 0.000 0.277 369 C C 2.673 177.712 174.990 0.083 0.000 1.262 369 C CA 0.686 59.725 59.018 0.034 0.000 1.733 369 C CB -0.748 27.002 27.740 0.017 0.000 2.010 369 C HN 0.203 nan 8.230 nan 0.000 0.483 370 V N 1.192 121.158 119.914 0.088 0.000 2.307 370 V HA -0.182 3.940 4.120 0.004 0.000 0.245 370 V C 2.329 178.465 176.094 0.069 0.000 1.045 370 V CA 2.394 64.770 62.300 0.127 0.000 1.024 370 V CB -0.601 31.295 31.823 0.122 0.000 0.651 370 V HN 0.568 nan 8.190 nan 0.000 0.449 371 I N 0.079 120.666 120.570 0.029 0.000 2.226 371 I HA -0.224 3.948 4.170 0.004 0.000 0.245 371 I C 2.270 178.367 176.117 -0.034 0.000 1.100 371 I CA 1.546 62.842 61.300 -0.007 0.000 1.374 371 I CB -0.492 37.505 38.000 -0.005 0.000 1.057 371 I HN 0.307 nan 8.210 nan 0.000 0.413 372 D N 1.033 121.427 120.400 -0.010 0.000 2.144 372 D HA -0.134 4.508 4.640 0.004 0.000 0.199 372 D C 2.225 178.512 176.300 -0.022 0.000 0.984 372 D CA 1.467 55.463 54.000 -0.007 0.000 0.834 372 D CB -0.061 40.751 40.800 0.021 0.000 0.955 372 D HN 0.344 nan 8.370 nan 0.000 0.465 373 A N 0.252 123.066 122.820 -0.010 0.000 1.930 373 A HA -0.114 4.208 4.320 0.004 0.000 0.217 373 A C 2.245 179.611 177.584 -0.364 0.000 1.175 373 A CA 1.026 53.035 52.037 -0.046 0.000 0.627 373 A CB -0.428 18.661 19.000 0.148 0.000 0.815 373 A HN 0.147 nan 8.150 nan 0.000 0.443 374 M N -0.622 118.713 119.600 -0.441 0.000 2.132 374 M HA -0.157 4.325 4.480 0.004 0.000 0.263 374 M C 2.102 178.206 176.300 -0.326 0.000 1.065 374 M CA 1.679 56.638 55.300 -0.569 0.000 1.122 374 M CB -0.341 32.063 32.600 -0.327 0.000 1.365 374 M HN 0.320 nan 8.290 nan 0.000 0.411 375 K N 0.339 120.628 120.400 -0.185 0.000 2.057 375 K HA -0.097 4.225 4.320 0.004 0.000 0.207 375 K C 2.111 178.653 176.600 -0.097 0.000 1.049 375 K CA 1.461 57.678 56.287 -0.117 0.000 0.931 375 K CB -0.292 32.166 32.500 -0.070 0.000 0.714 375 K HN 0.292 nan 8.250 nan 0.000 0.440 376 A N 1.008 123.776 122.820 -0.087 0.000 1.877 376 A HA -0.117 4.205 4.320 0.004 0.000 0.216 376 A C 2.385 179.957 177.584 -0.019 0.000 1.186 376 A CA 1.403 53.427 52.037 -0.022 0.000 0.620 376 A CB -0.646 18.366 19.000 0.020 0.000 0.822 376 A HN 0.071 nan 8.150 nan 0.000 0.443 377 V N -1.032 118.787 119.914 -0.158 0.000 2.427 377 V HA 0.206 4.328 4.120 0.004 0.000 0.248 377 V C 1.772 177.730 176.094 -0.226 0.000 1.051 377 V CA 1.400 63.533 62.300 -0.279 0.000 1.048 377 V CB -1.537 29.917 31.823 -0.616 0.000 0.666 377 V HN 1.252 nan 8.190 nan 0.000 0.456 378 G N -0.956 107.724 108.800 -0.201 0.000 2.484 378 G HA2 -0.347 3.615 3.960 0.004 0.000 0.225 378 G HA3 -0.347 3.615 3.960 0.004 0.000 0.225 378 G C 0.360 175.185 174.900 -0.125 0.000 1.250 378 G CA 0.273 45.301 45.100 -0.120 0.000 0.926 378 G HN 0.167 nan 8.290 nan 0.000 0.581 379 M N 0.589 120.146 119.600 -0.071 0.000 2.149 379 M HA 0.047 4.530 4.480 0.004 0.000 0.261 379 M C 2.379 178.674 176.300 -0.008 0.000 1.064 379 M CA 2.920 58.194 55.300 -0.043 0.000 1.102 379 M CB -0.524 32.062 32.600 -0.022 0.000 1.369 379 M HN 0.559 nan 8.290 nan 0.000 0.408 380 K N -0.501 119.869 120.400 -0.050 0.000 2.218 380 K HA -0.141 4.181 4.320 0.004 0.000 0.205 380 K C 1.825 178.403 176.600 -0.037 0.000 1.046 380 K CA 1.574 57.830 56.287 -0.053 0.000 0.933 380 K CB -0.434 31.992 32.500 -0.122 0.000 0.728 380 K HN 0.602 nan 8.250 nan 0.000 0.454 381 S N -0.375 115.269 115.700 -0.093 0.000 2.515 381 S HA -0.144 4.328 4.470 0.004 0.000 0.231 381 S C 1.627 176.308 174.600 0.134 0.000 0.987 381 S CA 0.479 58.665 58.200 -0.023 0.000 0.936 381 S CB -0.244 62.664 63.200 -0.487 0.000 0.766 381 S HN 0.357 nan 8.310 nan 0.000 0.528 382 Y N 2.304 122.586 120.300 -0.030 0.000 2.482 382 Y HA 0.577 5.129 4.550 0.004 0.000 0.270 382 Y C 0.941 176.846 175.900 0.008 0.000 1.152 382 Y CA -0.570 57.523 58.100 -0.011 0.000 1.292 382 Y CB -0.247 38.194 38.460 -0.030 0.000 1.070 382 Y HN 0.432 nan 8.280 nan 0.000 0.528 383 A N 0.193 123.034 122.820 0.036 0.000 2.325 383 A HA 0.356 4.678 4.320 0.004 0.000 0.333 383 A C 0.749 178.314 177.584 -0.031 0.000 1.155 383 A CA -0.707 51.318 52.037 -0.021 0.000 0.814 383 A CB 0.861 19.877 19.000 0.027 0.000 1.206 383 A HN 0.319 nan 8.150 nan 0.000 0.482 384 K N 0.693 121.060 120.400 -0.055 0.000 2.589 384 K HA -0.059 4.263 4.320 0.004 0.000 0.192 384 K C 0.106 176.682 176.600 -0.039 0.000 1.029 384 K CA 0.868 57.123 56.287 -0.054 0.000 1.031 384 K CB 0.119 32.581 32.500 -0.063 0.000 0.821 384 K HN 0.801 nan 8.250 nan 0.000 0.502 385 D N -0.163 120.225 120.400 -0.021 0.000 2.340 385 D HA -0.053 4.590 4.640 0.004 0.000 0.220 385 D C 0.659 176.946 176.300 -0.021 0.000 1.039 385 D CA 0.367 54.357 54.000 -0.017 0.000 0.866 385 D CB 0.187 40.987 40.800 -0.001 0.000 0.913 385 D HN 0.093 nan 8.370 nan 0.000 0.523 386 M N -0.455 119.133 119.600 -0.020 0.000 2.777 386 M HA 0.271 4.753 4.480 0.004 0.000 0.307 386 M C 0.736 176.959 176.300 -0.127 0.000 1.228 386 M CA -0.776 54.490 55.300 -0.056 0.000 0.871 386 M CB 2.259 34.895 32.600 0.061 0.000 1.721 386 M HN -0.312 nan 8.290 nan 0.000 0.487 387 S N -0.073 115.438 115.700 -0.316 0.000 2.496 387 S HA 0.026 4.499 4.470 0.004 0.000 0.224 387 S C 1.355 175.799 174.600 -0.261 0.000 0.996 387 S CA 0.689 58.705 58.200 -0.306 0.000 0.927 387 S CB -0.252 62.730 63.200 -0.363 0.000 0.774 387 S HN 0.497 nan 8.310 nan 0.000 0.524 388 F N 2.111 122.032 119.950 -0.049 0.000 2.120 388 F HA -0.032 4.498 4.527 0.004 0.000 0.300 388 F C -0.508 175.257 175.800 -0.058 0.000 1.095 388 F CA 0.725 58.699 58.000 -0.043 0.000 1.249 388 F CB -2.303 36.674 39.000 -0.039 0.000 0.995 388 F HN 0.184 nan 8.300 nan 0.000 0.480 389 P HA -0.202 nan 4.420 nan 0.000 0.216 389 P C 1.600 178.874 177.300 -0.044 0.000 1.153 389 P CA 1.773 64.855 63.100 -0.030 0.000 0.858 389 P CB -0.137 31.497 31.700 -0.110 0.000 0.789 390 R N -0.073 120.395 120.500 -0.053 0.000 2.066 390 R HA -0.062 4.280 4.340 0.004 0.000 0.232 390 R C 2.230 178.483 176.300 -0.080 0.000 1.131 390 R CA 1.248 57.304 56.100 -0.073 0.000 0.955 390 R CB -0.911 29.347 30.300 -0.070 0.000 0.851 390 R HN 0.137 nan 8.270 nan 0.000 0.432 391 L N 0.932 122.127 121.223 -0.046 0.000 2.079 391 L HA -0.203 4.139 4.340 0.004 0.000 0.210 391 L C 2.525 179.389 176.870 -0.009 0.000 1.081 391 L CA 0.660 55.490 54.840 -0.016 0.000 0.752 391 L CB -0.526 41.549 42.059 0.026 0.000 0.896 391 L HN 0.280 nan 8.230 nan 0.000 0.433 392 L N 0.122 121.355 121.223 0.018 0.000 2.012 392 L HA -0.224 4.118 4.340 0.004 0.000 0.210 392 L C 2.261 179.096 176.870 -0.059 0.000 1.073 392 L CA 1.891 56.733 54.840 0.004 0.000 0.748 392 L CB -0.700 41.377 42.059 0.030 0.000 0.891 392 L HN 0.273 nan 8.230 nan 0.000 0.431 393 N N -0.597 118.052 118.700 -0.084 0.000 2.216 393 N HA -0.151 4.591 4.740 0.004 0.000 0.183 393 N C 1.673 177.069 175.510 -0.189 0.000 1.017 393 N CA 1.382 54.365 53.050 -0.112 0.000 0.861 393 N CB -0.026 38.404 38.487 -0.095 0.000 0.986 393 N HN 0.554 nan 8.380 nan 0.000 0.428 394 E N 0.669 120.711 120.200 -0.264 0.000 2.072 394 E HA -0.093 4.259 4.350 0.004 0.000 0.191 394 E C 1.950 178.242 176.600 -0.513 0.000 0.985 394 E CA 0.590 56.719 56.400 -0.452 0.000 0.801 394 E CB 0.042 29.441 29.700 -0.502 0.000 0.750 394 E HN 0.008 nan 8.360 nan 0.000 0.452 395 V N 0.806 120.501 119.914 -0.365 0.000 2.548 395 V HA -0.175 3.947 4.120 0.004 0.000 0.249 395 V C 1.917 177.774 176.094 -0.394 0.000 1.055 395 V CA 1.093 63.161 62.300 -0.387 0.000 1.065 395 V CB -0.088 31.706 31.823 -0.049 0.000 0.681 395 V HN 0.324 nan 8.190 nan 0.000 0.462 396 M N -1.183 118.257 119.600 -0.268 0.000 2.446 396 M HA -0.131 4.351 4.480 0.004 0.000 0.263 396 M C 2.225 178.374 176.300 -0.252 0.000 1.066 396 M CA 1.376 56.562 55.300 -0.191 0.000 1.087 396 M CB -2.043 30.486 32.600 -0.118 0.000 1.406 396 M HN 0.620 nan 8.290 nan 0.000 0.459 397 C N -0.036 119.007 119.300 -0.428 0.000 2.440 397 C HA -0.190 4.272 4.460 0.004 0.000 0.278 397 C C 2.540 177.221 174.990 -0.515 0.000 1.295 397 C CA 0.666 59.388 59.018 -0.495 0.000 1.738 397 C CB -0.982 26.362 27.740 -0.659 0.000 1.987 397 C HN 0.501 nan 8.230 nan 0.000 0.492 398 Y N 2.140 122.205 120.300 -0.392 0.000 2.200 398 Y HA 0.032 4.584 4.550 0.003 0.000 0.290 398 Y C 0.113 176.030 175.900 0.028 0.000 1.137 398 Y CA 1.031 58.942 58.100 -0.316 0.000 1.163 398 Y CB -2.400 35.950 38.460 -0.183 0.000 0.988 398 Y HN 0.388 nan 8.280 nan 0.000 0.518 399 P HA -0.075 nan 4.420 nan 0.000 0.226 399 P C 1.247 178.594 177.300 0.080 0.000 1.153 399 P CA 1.436 64.593 63.100 0.094 0.000 0.777 399 P CB -0.034 31.685 31.700 0.031 0.000 0.794 400 L N -1.709 119.549 121.223 0.058 0.000 2.253 400 L HA 0.157 4.499 4.340 0.004 0.000 0.205 400 L C 1.857 178.767 176.870 0.067 0.000 1.078 400 L CA 0.148 54.991 54.840 0.005 0.000 0.805 400 L CB -0.629 41.379 42.059 -0.085 0.000 0.963 400 L HN -0.032 nan 8.230 nan 0.000 0.459 401 F N -0.566 119.320 119.950 -0.106 0.000 2.348 401 F HA 0.236 4.765 4.527 0.003 0.000 0.308 401 F C 1.043 176.815 175.800 -0.047 0.000 1.175 401 F CA -0.886 57.046 58.000 -0.113 0.000 1.080 401 F CB 0.239 39.180 39.000 -0.098 0.000 1.341 401 F HN -0.007 nan 8.300 nan 0.000 0.518 402 N N 1.231 119.653 118.700 -0.463 0.000 2.699 402 N HA -0.188 4.554 4.740 0.004 0.000 0.256 402 N C 0.047 175.476 175.510 -0.134 0.000 0.993 402 N CA 0.867 53.681 53.050 -0.395 0.000 0.759 402 N CB -1.322 36.717 38.487 -0.746 0.000 0.906 402 N HN 1.486 nan 8.380 nan 0.000 0.541 403 G N -0.569 108.152 108.800 -0.131 0.000 3.115 403 G HA2 -0.029 3.933 3.960 0.004 0.000 0.291 403 G HA3 -0.029 3.933 3.960 0.004 0.000 0.291 403 G C 0.499 175.366 174.900 -0.054 0.000 1.012 403 G CA 0.078 45.103 45.100 -0.125 0.000 0.929 403 G HN 0.750 nan 8.290 nan 0.000 0.413 404 G N 1.562 110.331 108.800 -0.052 0.000 2.474 404 G HA2 0.307 4.269 3.960 0.004 0.000 0.233 404 G HA3 0.307 4.269 3.960 0.004 0.000 0.233 404 G C 1.059 175.955 174.900 -0.007 0.000 1.278 404 G CA 0.372 45.461 45.100 -0.019 0.000 0.861 404 G HN 0.692 nan 8.290 nan 0.000 0.567 405 N N 0.923 119.629 118.700 0.010 0.000 2.120 405 N HA -0.145 4.597 4.740 0.004 0.000 0.188 405 N C 2.183 177.692 175.510 -0.000 0.000 1.024 405 N CA 0.869 53.925 53.050 0.010 0.000 0.852 405 N CB -0.110 38.389 38.487 0.019 0.000 1.003 405 N HN 0.434 nan 8.380 nan 0.000 0.424 406 I N 0.059 120.626 120.570 -0.005 0.000 2.233 406 I HA -0.041 4.131 4.170 0.004 0.000 0.243 406 I C 2.297 178.409 176.117 -0.009 0.000 1.093 406 I CA 1.248 62.544 61.300 -0.007 0.000 1.380 406 I CB -1.630 36.365 38.000 -0.009 0.000 1.067 406 I HN 0.115 nan 8.210 nan 0.000 0.413 407 G N -0.287 108.507 108.800 -0.011 0.000 2.492 407 G HA2 0.106 4.068 3.960 0.004 0.000 0.214 407 G HA3 0.106 4.068 3.960 0.004 0.000 0.214 407 G C 1.736 176.636 174.900 0.001 0.000 1.147 407 G CA 0.117 45.214 45.100 -0.005 0.000 0.809 407 G HN 0.242 nan 8.290 nan 0.000 0.533 408 L N -0.814 120.404 121.223 -0.007 0.000 2.488 408 L HA 0.271 4.613 4.340 0.004 0.000 0.186 408 L C 2.901 179.767 176.870 -0.006 0.000 1.124 408 L CA -0.137 54.701 54.840 -0.003 0.000 0.838 408 L CB -0.063 41.977 42.059 -0.031 0.000 1.107 408 L HN -0.127 nan 8.230 nan 0.000 0.494 409 R N 0.522 121.015 120.500 -0.011 0.000 2.075 409 R HA -0.055 4.287 4.340 0.004 0.000 0.232 409 R C 2.165 178.456 176.300 -0.015 0.000 1.126 409 R CA 1.125 57.220 56.100 -0.008 0.000 0.963 409 R CB -0.795 29.505 30.300 0.000 0.000 0.858 409 R HN 0.280 nan 8.270 nan 0.000 0.435 410 R N 0.265 120.757 120.500 -0.012 0.000 2.120 410 R HA -0.071 4.271 4.340 0.004 0.000 0.234 410 R C 2.225 178.505 176.300 -0.033 0.000 1.123 410 R CA 1.272 57.360 56.100 -0.020 0.000 0.975 410 R CB -0.093 30.199 30.300 -0.013 0.000 0.866 410 R HN -0.012 nan 8.270 nan 0.000 0.446 411 R N 0.351 120.836 120.500 -0.026 0.000 2.093 411 R HA -0.015 4.327 4.340 0.004 0.000 0.224 411 R C 2.144 178.420 176.300 -0.040 0.000 1.101 411 R CA 1.239 57.321 56.100 -0.031 0.000 0.979 411 R CB -0.190 30.100 30.300 -0.017 0.000 0.877 411 R HN 0.303 nan 8.270 nan 0.000 0.441 412 Q N -0.477 119.305 119.800 -0.029 0.000 2.084 412 Q HA -0.138 4.204 4.340 0.004 0.000 0.202 412 Q C 2.059 178.017 176.000 -0.069 0.000 0.978 412 Q CA 1.722 57.506 55.803 -0.033 0.000 0.844 412 Q CB -0.174 28.560 28.738 -0.007 0.000 0.898 412 Q HN 0.311 nan 8.270 nan 0.000 0.426 413 M N 0.552 120.106 119.600 -0.076 0.000 2.132 413 M HA -0.249 4.233 4.480 0.004 0.000 0.263 413 M C 2.317 178.519 176.300 -0.163 0.000 1.065 413 M CA 1.605 56.837 55.300 -0.113 0.000 1.122 413 M CB -0.025 32.523 32.600 -0.086 0.000 1.365 413 M HN 0.143 nan 8.290 nan 0.000 0.411 414 Q N 0.302 120.025 119.800 -0.128 0.000 2.112 414 Q HA -0.278 4.064 4.340 0.004 0.000 0.206 414 Q C 2.137 178.040 176.000 -0.162 0.000 0.987 414 Q CA 2.879 58.597 55.803 -0.142 0.000 0.858 414 Q CB -0.181 28.502 28.738 -0.092 0.000 0.905 414 Q HN 0.647 nan 8.270 nan 0.000 0.420 415 R N -0.101 120.324 120.500 -0.126 0.000 2.081 415 R HA -0.085 4.257 4.340 0.004 0.000 0.235 415 R C 2.226 178.434 176.300 -0.153 0.000 1.131 415 R CA 1.672 57.703 56.100 -0.115 0.000 0.960 415 R CB -1.577 28.677 30.300 -0.076 0.000 0.856 415 R HN 0.262 nan 8.270 nan 0.000 0.436 416 V N 1.008 120.809 119.914 -0.189 0.000 2.427 416 V HA -0.255 3.867 4.120 0.004 0.000 0.248 416 V C 2.665 178.476 176.094 -0.471 0.000 1.051 416 V CA 2.235 64.398 62.300 -0.230 0.000 1.048 416 V CB -0.465 31.239 31.823 -0.198 0.000 0.666 416 V HN 0.572 nan 8.190 nan 0.000 0.456 417 M N -0.090 119.104 119.600 -0.677 0.000 2.229 417 M HA -0.066 4.416 4.480 0.004 0.000 0.264 417 M C 2.165 178.150 176.300 -0.525 0.000 1.063 417 M CA 1.796 56.433 55.300 -1.105 0.000 1.114 417 M CB -0.446 31.704 32.600 -0.750 0.000 1.387 417 M HN 0.364 nan 8.290 nan 0.000 0.420 418 A N 0.329 122.976 122.820 -0.288 0.000 2.167 418 A HA 0.165 4.487 4.320 0.004 0.000 0.214 418 A C 0.986 178.517 177.584 -0.089 0.000 1.151 418 A CA 0.174 52.123 52.037 -0.147 0.000 0.735 418 A CB -0.556 18.379 19.000 -0.108 0.000 0.802 418 A HN 0.337 nan 8.150 nan 0.000 0.467 419 L N -0.066 121.103 121.223 -0.091 0.000 2.426 419 L HA 0.059 4.401 4.340 0.004 0.000 0.271 419 L C 1.570 178.456 176.870 0.027 0.000 1.169 419 L CA -0.271 54.556 54.840 -0.021 0.000 0.836 419 L CB 0.472 42.529 42.059 -0.004 0.000 1.112 419 L HN 0.421 nan 8.230 nan 0.000 0.465 420 E N 1.267 121.480 120.200 0.023 0.000 2.097 420 E HA -0.244 4.108 4.350 0.004 0.000 0.196 420 E C 0.624 177.253 176.600 0.047 0.000 1.000 420 E CA 1.738 58.156 56.400 0.030 0.000 0.804 420 E CB 0.174 29.884 29.700 0.017 0.000 0.740 420 E HN 0.768 nan 8.360 nan 0.000 0.454 421 D N -0.898 119.534 120.400 0.053 0.000 2.491 421 D HA -0.094 4.548 4.640 0.004 0.000 0.228 421 D C -0.293 176.051 176.300 0.072 0.000 1.183 421 D CA -0.482 53.547 54.000 0.047 0.000 0.827 421 D CB -0.969 39.850 40.800 0.032 0.000 0.989 421 D HN 0.222 nan 8.370 nan 0.000 0.494 422 Y N 1.688 121.958 120.300 -0.049 0.000 2.632 422 Y HA 0.080 4.633 4.550 0.004 0.000 0.329 422 Y C -0.148 175.699 175.900 -0.089 0.000 1.174 422 Y CA 0.102 58.156 58.100 -0.077 0.000 1.469 422 Y CB 0.548 38.953 38.460 -0.092 0.000 1.242 422 Y HN -0.098 nan 8.280 nan 0.000 0.540 423 E N 9.261 129.176 120.200 -0.476 0.000 2.183 423 E HA 0.133 4.485 4.350 0.004 0.000 0.250 423 E C -1.838 174.240 176.600 -0.870 0.000 0.901 423 E CA -2.018 54.063 56.400 -0.531 0.000 0.741 423 E CB 1.117 30.687 29.700 -0.217 0.000 1.182 423 E HN 0.619 nan 8.360 nan 0.000 0.425 424 P HA -0.194 nan 4.420 nan 0.000 0.216 424 P C 0.215 176.887 177.300 -1.046 0.000 1.154 424 P CA 1.492 63.739 63.100 -1.420 0.000 0.865 424 P CB 0.070 30.843 31.700 -1.546 0.000 0.789 425 W N -1.343 119.866 121.300 -0.153 0.000 3.239 425 W HA 0.567 5.229 4.660 0.004 0.000 0.368 425 W C 2.073 178.570 176.519 -0.036 0.000 1.154 425 W CA -0.168 57.151 57.345 -0.044 0.000 1.860 425 W CB -0.593 28.934 29.460 0.111 0.000 1.094 425 W HN -0.090 nan 8.180 nan 0.000 0.643 426 A N 1.262 124.099 122.820 0.030 0.000 1.948 426 A HA -0.149 4.173 4.320 0.004 0.000 0.220 426 A C 2.196 179.801 177.584 0.036 0.000 1.177 426 A CA 2.292 54.346 52.037 0.028 0.000 0.636 426 A CB -0.829 18.151 19.000 -0.033 0.000 0.815 426 A HN 0.278 nan 8.150 nan 0.000 0.449 427 A N -1.835 120.996 122.820 0.019 0.000 2.119 427 A HA 0.071 4.393 4.320 0.004 0.000 0.217 427 A C 2.114 179.689 177.584 -0.016 0.000 1.153 427 A CA 2.019 54.058 52.037 0.004 0.000 0.692 427 A CB -0.540 18.458 19.000 -0.004 0.000 0.799 427 A HN 0.441 nan 8.150 nan 0.000 0.458 428 T N -2.724 111.814 114.554 -0.027 0.000 3.045 428 T HA 0.134 4.486 4.350 0.004 0.000 0.239 428 T C 1.080 175.629 174.700 -0.252 0.000 1.008 428 T CA 0.840 62.803 62.100 -0.228 0.000 1.143 428 T CB -0.129 68.481 68.868 -0.430 0.000 0.894 428 T HN 0.541 nan 8.240 nan 0.000 0.451 429 Y N 0.880 121.223 120.300 0.071 0.000 2.481 429 Y HA 0.467 5.019 4.550 0.004 0.000 0.247 429 Y C 1.267 177.188 175.900 0.035 0.000 1.151 429 Y CA -0.258 57.866 58.100 0.041 0.000 1.238 429 Y CB 0.964 39.449 38.460 0.041 0.000 1.179 429 Y HN 0.403 nan 8.280 nan 0.000 0.524 430 G N 0.497 109.390 108.800 0.154 0.000 2.707 430 G HA2 -0.187 3.775 3.960 0.004 0.000 0.686 430 G HA3 -0.187 3.775 3.960 0.004 0.000 0.686 430 G C -0.611 174.337 174.900 0.080 0.000 1.315 430 G CA -0.694 44.463 45.100 0.095 0.000 0.832 430 G HN 0.046 nan 8.290 nan 0.000 0.573 431 S N -0.717 115.011 115.700 0.047 0.000 2.601 431 S HA 0.553 5.025 4.470 0.004 0.000 0.271 431 S C 1.418 176.035 174.600 0.029 0.000 1.305 431 S CA 0.234 58.451 58.200 0.029 0.000 1.022 431 S CB 1.439 64.651 63.200 0.020 0.000 0.940 431 S HN 0.963 nan 8.310 nan 0.000 0.525 432 S N 1.568 117.279 115.700 0.018 0.000 2.575 432 S HA 0.167 4.639 4.470 0.004 0.000 0.215 432 S C 0.980 175.587 174.600 0.011 0.000 0.966 432 S CA -0.052 58.156 58.200 0.014 0.000 0.911 432 S CB -0.124 63.081 63.200 0.009 0.000 0.780 432 S HN 0.770 nan 8.310 nan 0.000 0.514 433 K N 0.000 120.407 120.400 0.012 0.000 2.780 433 K HA 0.000 4.322 4.320 0.004 0.000 0.191 433 K CA 0.000 56.294 56.287 0.012 0.000 0.838 433 K CB 0.000 32.508 32.500 0.013 0.000 1.064 433 K HN 0.000 nan 8.250 nan 0.000 0.543