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 1ixq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 E N 1.640 121.826 120.200 -0.023 0.000 2.383 3 E HA 0.304 4.497 4.350 -0.262 0.000 0.264 3 E C -0.442 176.116 176.600 -0.070 0.000 1.050 3 E CA -0.388 55.991 56.400 -0.035 0.000 0.896 3 E CB 0.600 30.283 29.700 -0.029 0.000 0.982 3 E HN 0.678 nan 8.360 nan 0.000 0.424 4 L N 4.220 125.403 121.223 -0.067 0.000 2.483 4 L HA 0.078 4.261 4.340 -0.262 0.000 0.276 4 L C -0.264 176.535 176.870 -0.118 0.000 1.213 4 L CA 0.151 54.935 54.840 -0.094 0.000 0.843 4 L CB 0.302 42.325 42.059 -0.061 0.000 1.107 4 L HN 0.554 nan 8.230 nan 0.000 0.487 5 L N 4.606 125.727 121.223 -0.169 0.000 2.322 5 L HA 0.504 4.687 4.340 -0.262 0.000 0.269 5 L C -0.546 176.260 176.870 -0.105 0.000 1.012 5 L CA -0.675 54.075 54.840 -0.149 0.000 0.815 5 L CB 1.939 43.866 42.059 -0.219 0.000 1.295 5 L HN 0.501 nan 8.230 nan 0.000 0.438 6 L N 1.338 122.513 121.223 -0.080 0.000 2.343 6 L HA 0.636 4.820 4.340 -0.262 0.000 0.278 6 L C -0.409 176.424 176.870 -0.062 0.000 0.996 6 L CA -0.213 54.586 54.840 -0.067 0.000 0.831 6 L CB 1.549 43.574 42.059 -0.057 0.000 1.232 6 L HN 0.710 nan 8.230 nan 0.000 0.413 7 G N 4.375 113.136 108.800 -0.066 0.000 2.343 7 G HA2 0.524 4.327 3.960 -0.262 0.000 0.319 7 G HA3 0.524 4.327 3.960 -0.262 0.000 0.319 7 G C -0.990 173.876 174.900 -0.058 0.000 1.126 7 G CA -0.311 44.752 45.100 -0.062 0.000 0.889 7 G HN 0.378 nan 8.290 nan 0.000 0.457 8 V N 3.570 123.455 119.914 -0.047 0.000 2.370 8 V HA 0.248 4.212 4.120 -0.262 0.000 0.279 8 V C 0.010 176.075 176.094 -0.048 0.000 1.029 8 V CA -1.204 61.067 62.300 -0.049 0.000 0.870 8 V CB 1.423 33.226 31.823 -0.033 0.000 0.984 8 V HN 0.757 nan 8.190 nan 0.000 0.451 9 N N 5.394 124.052 118.700 -0.069 0.000 2.414 9 N HA 0.252 4.835 4.740 -0.262 0.000 0.256 9 N C 0.424 175.902 175.510 -0.053 0.000 1.029 9 N CA -0.385 52.624 53.050 -0.069 0.000 0.948 9 N CB 1.348 39.760 38.487 -0.125 0.000 1.102 9 N HN 0.782 nan 8.380 nan 0.000 0.496 10 I N -0.067 120.495 120.570 -0.014 0.000 3.891 10 I HA 0.230 4.243 4.170 -0.262 0.000 0.331 10 I C 0.239 176.390 176.117 0.057 0.000 1.406 10 I CA -0.404 60.905 61.300 0.016 0.000 1.139 10 I CB 0.157 38.168 38.000 0.018 0.000 1.056 10 I HN 0.120 nan 8.210 nan 0.000 0.399 11 D N 2.046 122.488 120.400 0.070 0.000 2.106 11 D HA -0.229 4.255 4.640 -0.262 0.000 0.191 11 D C 1.729 178.189 176.300 0.266 0.000 0.997 11 D CA 1.887 55.984 54.000 0.163 0.000 0.834 11 D CB -0.284 40.639 40.800 0.206 0.000 0.956 11 D HN 0.504 nan 8.370 nan 0.000 0.448 12 H N -0.144 118.953 119.070 0.045 0.000 2.545 12 H HA 0.010 4.475 4.556 -0.152 0.000 0.282 12 H C 1.907 177.240 175.328 0.009 0.000 1.020 12 H CA 0.050 56.118 56.048 0.035 0.000 1.243 12 H CB -0.075 29.747 29.762 0.100 0.000 1.377 12 H HN 0.184 nan 8.280 nan 0.000 0.581 13 I N -0.006 120.644 120.570 0.133 0.000 2.252 13 I HA -0.152 3.862 4.170 -0.262 0.000 0.245 13 I C 2.416 178.557 176.117 0.041 0.000 1.102 13 I CA 1.125 62.471 61.300 0.076 0.000 1.385 13 I CB -1.152 36.888 38.000 0.065 0.000 1.064 13 I HN 0.211 nan 8.210 nan 0.000 0.414 14 A N 0.296 123.140 122.820 0.040 0.000 1.930 14 A HA -0.156 4.007 4.320 -0.262 0.000 0.217 14 A C 2.389 179.924 177.584 -0.082 0.000 1.175 14 A CA 2.035 54.075 52.037 0.005 0.000 0.627 14 A CB -0.966 18.060 19.000 0.044 0.000 0.815 14 A HN 0.378 nan 8.150 nan 0.000 0.443 15 T N 0.239 114.697 114.554 -0.161 0.000 2.665 15 T HA -0.179 4.014 4.350 -0.262 0.000 0.268 15 T C 1.758 176.297 174.700 -0.269 0.000 1.035 15 T CA 1.716 63.555 62.100 -0.435 0.000 1.151 15 T CB -0.355 68.201 68.868 -0.520 0.000 0.862 15 T HN 0.279 nan 8.240 nan 0.000 0.438 16 L N 1.024 122.166 121.223 -0.135 0.000 2.201 16 L HA 0.117 4.300 4.340 -0.262 0.000 0.212 16 L C 2.360 179.192 176.870 -0.063 0.000 1.105 16 L CA 1.491 56.288 54.840 -0.072 0.000 0.775 16 L CB -0.627 41.427 42.059 -0.010 0.000 0.913 16 L HN 0.109 nan 8.230 nan 0.000 0.440 17 R N -0.806 119.653 120.500 -0.069 0.000 2.062 17 R HA -0.089 4.094 4.340 -0.262 0.000 0.226 17 R C 1.667 177.900 176.300 -0.112 0.000 1.125 17 R CA 1.369 57.416 56.100 -0.087 0.000 0.966 17 R CB -0.090 30.174 30.300 -0.061 0.000 0.861 17 R HN 0.347 nan 8.270 nan 0.000 0.433 18 N N 0.735 119.376 118.700 -0.099 0.000 2.512 18 N HA -0.053 4.530 4.740 -0.262 0.000 0.183 18 N C 0.902 176.365 175.510 -0.079 0.000 1.073 18 N CA 0.977 53.981 53.050 -0.078 0.000 0.911 18 N CB 0.030 38.495 38.487 -0.037 0.000 0.964 18 N HN 0.283 nan 8.380 nan 0.000 0.447 19 A N -0.311 122.450 122.820 -0.099 0.000 2.252 19 A HA 0.159 4.322 4.320 -0.262 0.000 0.207 19 A C 1.621 179.168 177.584 -0.062 0.000 1.194 19 A CA 0.652 52.643 52.037 -0.076 0.000 0.809 19 A CB 0.006 18.959 19.000 -0.079 0.000 0.814 19 A HN 0.039 nan 8.150 nan 0.000 0.482 20 R N -2.933 117.519 120.500 -0.081 0.000 2.452 20 R HA 0.195 4.378 4.340 -0.262 0.000 0.345 20 R C 1.083 177.314 176.300 -0.116 0.000 0.798 20 R CA 0.756 56.803 56.100 -0.088 0.000 1.050 20 R CB -0.811 29.433 30.300 -0.093 0.000 1.726 20 R HN 0.708 nan 8.270 nan 0.000 0.510 21 G N 0.401 109.137 108.800 -0.106 0.000 2.343 21 G HA2 -0.444 3.359 3.960 -0.262 0.000 0.264 21 G HA3 -0.444 3.359 3.960 -0.262 0.000 0.264 21 G C 0.623 175.434 174.900 -0.147 0.000 0.989 21 G CA 1.511 46.550 45.100 -0.102 0.000 0.627 21 G HN 0.626 nan 8.290 nan 0.000 0.549 22 T N -1.945 112.457 114.554 -0.252 0.000 2.652 22 T HA 0.517 4.710 4.350 -0.262 0.000 0.345 22 T C 1.689 176.198 174.700 -0.318 0.000 1.051 22 T CA 0.845 62.724 62.100 -0.369 0.000 1.021 22 T CB 0.864 69.210 68.868 -0.870 0.000 1.141 22 T HN 1.373 nan 8.240 nan 0.000 0.518 23 A N -0.338 122.303 122.820 -0.299 0.000 2.267 23 A HA 0.376 4.539 4.320 -0.262 0.000 0.213 23 A C 0.321 177.874 177.584 -0.051 0.000 1.192 23 A CA -0.300 51.673 52.037 -0.107 0.000 0.851 23 A CB -0.591 18.417 19.000 0.013 0.000 0.881 23 A HN 0.833 nan 8.150 nan 0.000 0.494 24 Y N -1.625 118.681 120.300 0.009 0.000 2.524 24 Y HA 0.776 5.170 4.550 -0.261 0.000 0.344 24 Y C -3.086 172.817 175.900 0.005 0.000 1.012 24 Y CA -4.296 53.810 58.100 0.010 0.000 1.068 24 Y CB 0.603 39.069 38.460 0.010 0.000 1.249 24 Y HN -0.116 nan 8.280 nan 0.000 0.468 25 P HA 0.080 nan 4.420 nan 0.000 0.276 25 P C -1.021 176.349 177.300 0.116 0.000 1.244 25 P CA -0.086 63.132 63.100 0.196 0.000 0.801 25 P CB 1.398 33.178 31.700 0.134 0.000 1.006 26 D N 1.681 122.150 120.400 0.116 0.000 2.274 26 D HA 0.212 4.695 4.640 -0.262 0.000 0.239 26 D C -1.704 174.642 176.300 0.076 0.000 1.104 26 D CA -2.331 51.721 54.000 0.087 0.000 0.840 26 D CB 1.191 42.050 40.800 0.098 0.000 1.100 26 D HN 0.045 nan 8.370 nan 0.000 0.477 27 P HA -0.111 nan 4.420 nan 0.000 0.220 27 P C 1.481 178.804 177.300 0.038 0.000 1.148 27 P CA 0.460 63.587 63.100 0.045 0.000 0.803 27 P CB 0.471 32.191 31.700 0.034 0.000 0.782 28 V N -0.040 119.904 119.914 0.050 0.000 2.407 28 V HA -0.270 3.693 4.120 -0.262 0.000 0.248 28 V C 2.655 178.831 176.094 0.137 0.000 1.055 28 V CA 1.949 64.277 62.300 0.046 0.000 1.049 28 V CB -1.240 30.635 31.823 0.086 0.000 0.662 28 V HN 0.215 nan 8.190 nan 0.000 0.455 29 Q N 0.262 120.170 119.800 0.181 0.000 2.046 29 Q HA -0.171 4.012 4.340 -0.262 0.000 0.200 29 Q C 2.285 178.398 176.000 0.189 0.000 0.975 29 Q CA 1.804 57.751 55.803 0.240 0.000 0.836 29 Q CB -0.314 28.513 28.738 0.147 0.000 0.896 29 Q HN 0.583 nan 8.270 nan 0.000 0.428 30 A N 0.988 123.875 122.820 0.111 0.000 1.948 30 A HA -0.190 3.973 4.320 -0.262 0.000 0.220 30 A C 2.291 179.913 177.584 0.063 0.000 1.177 30 A CA 1.895 53.979 52.037 0.079 0.000 0.636 30 A CB -1.029 18.004 19.000 0.056 0.000 0.815 30 A HN 0.593 nan 8.150 nan 0.000 0.449 31 A N -1.257 121.576 122.820 0.022 0.000 1.898 31 A HA 0.017 4.180 4.320 -0.262 0.000 0.216 31 A C 2.000 179.567 177.584 -0.028 0.000 1.181 31 A CA 1.373 53.381 52.037 -0.049 0.000 0.620 31 A CB -0.752 18.156 19.000 -0.152 0.000 0.819 31 A HN 0.492 nan 8.150 nan 0.000 0.442 32 F N 0.040 119.998 119.950 0.013 0.000 2.095 32 F HA -0.186 4.183 4.527 -0.263 0.000 0.298 32 F C 2.194 177.999 175.800 0.008 0.000 1.104 32 F CA 1.544 59.550 58.000 0.010 0.000 1.232 32 F CB -0.353 38.653 39.000 0.010 0.000 0.987 32 F HN 0.127 nan 8.300 nan 0.000 0.475 33 I N -0.153 120.543 120.570 0.209 0.000 2.163 33 I HA -0.363 3.650 4.170 -0.262 0.000 0.243 33 I C 2.648 178.812 176.117 0.079 0.000 1.085 33 I CA 1.349 62.719 61.300 0.116 0.000 1.347 33 I CB -0.764 37.287 38.000 0.086 0.000 1.044 33 I HN 0.126 nan 8.210 nan 0.000 0.408 34 A N 0.300 123.157 122.820 0.062 0.000 1.877 34 A HA -0.217 3.946 4.320 -0.262 0.000 0.216 34 A C 2.197 179.798 177.584 0.029 0.000 1.186 34 A CA 1.622 53.680 52.037 0.034 0.000 0.620 34 A CB -0.642 18.368 19.000 0.016 0.000 0.822 34 A HN 0.453 nan 8.150 nan 0.000 0.443 35 E N -0.489 119.730 120.200 0.031 0.000 2.267 35 E HA -0.214 3.979 4.350 -0.262 0.000 0.197 35 E C 1.684 178.309 176.600 0.042 0.000 0.998 35 E CA 1.257 57.672 56.400 0.025 0.000 0.830 35 E CB -0.124 29.586 29.700 0.015 0.000 0.751 35 E HN 0.747 nan 8.360 nan 0.000 0.491 36 Q N -1.016 118.821 119.800 0.062 0.000 2.282 36 Q HA 0.204 4.387 4.340 -0.262 0.000 0.206 36 Q C 0.945 176.967 176.000 0.037 0.000 0.878 36 Q CA 0.114 55.949 55.803 0.053 0.000 0.944 36 Q CB 1.055 29.834 28.738 0.068 0.000 1.100 36 Q HN 0.101 nan 8.270 nan 0.000 0.509 37 A N -0.424 122.416 122.820 0.033 0.000 2.503 37 A HA 0.548 4.712 4.320 -0.262 0.000 0.263 37 A C 1.123 178.718 177.584 0.019 0.000 1.258 37 A CA 0.425 52.477 52.037 0.026 0.000 0.936 37 A CB 0.336 19.354 19.000 0.030 0.000 1.070 37 A HN 0.312 nan 8.150 nan 0.000 0.522 38 G N -1.864 106.944 108.800 0.013 0.000 2.227 38 G HA2 0.222 4.025 3.960 -0.262 0.000 0.168 38 G HA3 0.222 4.025 3.960 -0.262 0.000 0.168 38 G C 0.342 175.238 174.900 -0.007 0.000 1.006 38 G CA -0.067 45.035 45.100 0.003 0.000 0.684 38 G HN 1.447 nan 8.290 nan 0.000 0.489 39 A N 0.469 123.286 122.820 -0.004 0.000 2.363 39 A HA 0.615 4.778 4.320 -0.262 0.000 0.270 39 A C 0.801 178.375 177.584 -0.017 0.000 1.121 39 A CA 0.405 52.433 52.037 -0.015 0.000 0.800 39 A CB 0.412 19.404 19.000 -0.013 0.000 1.052 39 A HN 0.150 nan 8.150 nan 0.000 0.493 40 D N 1.403 121.787 120.400 -0.026 0.000 2.360 40 D HA 0.238 4.721 4.640 -0.262 0.000 0.210 40 D C 0.697 176.987 176.300 -0.016 0.000 1.047 40 D CA 1.202 55.188 54.000 -0.023 0.000 0.854 40 D CB 0.795 41.574 40.800 -0.036 0.000 0.936 40 D HN 0.721 nan 8.370 nan 0.000 0.514 41 G N 0.328 109.116 108.800 -0.020 0.000 2.632 41 G HA2 0.465 4.268 3.960 -0.262 0.000 0.292 41 G HA3 0.465 4.268 3.960 -0.262 0.000 0.292 41 G C -1.608 173.282 174.900 -0.017 0.000 1.465 41 G CA -0.515 44.581 45.100 -0.006 0.000 0.824 41 G HN -0.105 nan 8.290 nan 0.000 0.509 42 I N 0.827 121.392 120.570 -0.008 0.000 2.509 42 I HA 0.538 4.551 4.170 -0.262 0.000 0.293 42 I C -0.202 175.912 176.117 -0.004 0.000 1.020 42 I CA -0.557 60.732 61.300 -0.018 0.000 1.088 42 I CB 1.846 39.826 38.000 -0.034 0.000 1.267 42 I HN 0.347 nan 8.210 nan 0.000 0.430 43 T N 5.674 120.220 114.554 -0.013 0.000 2.807 43 T HA 0.678 4.871 4.350 -0.262 0.000 0.279 43 T C -0.331 174.372 174.700 0.005 0.000 0.993 43 T CA -0.506 61.589 62.100 -0.007 0.000 0.970 43 T CB 1.996 70.846 68.868 -0.030 0.000 0.950 43 T HN 0.423 nan 8.240 nan 0.000 0.441 44 V N 1.022 120.952 119.914 0.026 0.000 2.789 44 V HA 0.571 4.535 4.120 -0.262 0.000 0.311 44 V C -0.815 175.342 176.094 0.105 0.000 1.073 44 V CA -1.063 61.272 62.300 0.057 0.000 0.921 44 V CB 1.867 33.718 31.823 0.047 0.000 1.009 44 V HN 1.032 nan 8.190 nan 0.000 0.426 45 H N 3.990 123.062 119.070 0.004 0.000 2.581 45 H HA 0.554 4.957 4.556 -0.256 0.000 0.308 45 H C -1.069 174.260 175.328 0.002 0.000 1.040 45 H CA -0.898 55.147 56.048 -0.004 0.000 1.231 45 H CB 1.544 31.301 29.762 -0.008 0.000 1.396 45 H HN 0.765 nan 8.280 nan 0.000 0.467 46 L N 7.017 128.391 121.223 0.253 0.000 2.283 46 L HA 0.323 4.506 4.340 -0.262 0.000 0.287 46 L C -0.176 176.724 176.870 0.050 0.000 1.073 46 L CA -0.281 54.616 54.840 0.095 0.000 0.822 46 L CB 0.175 42.280 42.059 0.076 0.000 1.186 46 L HN 0.725 nan 8.230 nan 0.000 0.436 47 R N 2.875 123.299 120.500 -0.126 0.000 2.536 47 R HA 0.183 4.366 4.340 -0.262 0.000 0.279 47 R C 0.683 176.931 176.300 -0.086 0.000 1.001 47 R CA -0.625 55.364 56.100 -0.186 0.000 1.027 47 R CB 1.217 31.314 30.300 -0.338 0.000 1.096 47 R HN 0.576 nan 8.270 nan 0.000 0.502 48 E N 1.018 121.182 120.200 -0.059 0.000 2.204 48 E HA -0.193 4.000 4.350 -0.262 0.000 0.195 48 E C 0.611 177.181 176.600 -0.050 0.000 0.990 48 E CA 1.320 57.697 56.400 -0.038 0.000 0.821 48 E CB 0.056 29.741 29.700 -0.024 0.000 0.750 48 E HN 0.594 nan 8.360 nan 0.000 0.477 49 D N 0.229 120.581 120.400 -0.079 0.000 2.319 49 D HA -0.064 4.419 4.640 -0.262 0.000 0.230 49 D C 0.278 176.531 176.300 -0.079 0.000 1.094 49 D CA -0.043 53.910 54.000 -0.079 0.000 0.856 49 D CB 0.082 40.823 40.800 -0.099 0.000 0.915 49 D HN -0.106 nan 8.370 nan 0.000 0.517 50 R N 0.367 120.825 120.500 -0.070 0.000 3.930 50 R HA -0.294 3.889 4.340 -0.262 0.000 0.297 50 R C 1.490 177.769 176.300 -0.035 0.000 1.252 50 R CA 0.890 56.963 56.100 -0.045 0.000 0.887 50 R CB -2.270 28.016 30.300 -0.023 0.000 1.242 50 R HN 0.453 nan 8.270 nan 0.000 0.546 51 R N 0.131 120.580 120.500 -0.085 0.000 2.159 51 R HA -0.230 3.953 4.340 -0.262 0.000 0.249 51 R C 1.511 177.896 176.300 0.142 0.000 1.136 51 R CA 2.612 58.676 56.100 -0.059 0.000 0.951 51 R CB -0.094 30.006 30.300 -0.333 0.000 0.876 51 R HN 0.724 nan 8.270 nan 0.000 0.440 52 H N -2.102 116.934 119.070 -0.057 0.000 2.317 52 H HA 0.248 4.748 4.556 -0.093 0.000 0.291 52 H C 0.407 175.719 175.328 -0.027 0.000 0.999 52 H CA -0.653 55.369 56.048 -0.045 0.000 1.336 52 H CB 0.557 30.288 29.762 -0.050 0.000 1.485 52 H HN -0.008 nan 8.280 nan 0.000 0.597 53 I N 2.887 123.511 120.570 0.091 0.000 2.532 53 I HA 0.093 4.106 4.170 -0.262 0.000 0.292 53 I C 0.796 176.929 176.117 0.026 0.000 1.014 53 I CA 0.082 61.413 61.300 0.052 0.000 1.340 53 I CB 1.435 39.465 38.000 0.051 0.000 1.422 53 I HN 0.360 nan 8.210 nan 0.000 0.528 54 T N -0.174 114.393 114.554 0.021 0.000 2.910 54 T HA 0.335 4.528 4.350 -0.262 0.000 0.287 54 T C 0.580 175.286 174.700 0.011 0.000 1.050 54 T CA -0.659 61.448 62.100 0.011 0.000 1.011 54 T CB 1.811 70.685 68.868 0.009 0.000 1.195 54 T HN 0.402 nan 8.240 nan 0.000 0.540 55 D N -0.236 120.169 120.400 0.007 0.000 2.149 55 D HA -0.087 4.396 4.640 -0.262 0.000 0.198 55 D C 2.071 178.376 176.300 0.008 0.000 0.990 55 D CA 0.984 54.988 54.000 0.007 0.000 0.839 55 D CB -0.204 40.599 40.800 0.005 0.000 0.948 55 D HN 0.554 nan 8.370 nan 0.000 0.460 56 R N 0.822 121.327 120.500 0.008 0.000 2.080 56 R HA -0.167 4.016 4.340 -0.262 0.000 0.236 56 R C 1.270 177.577 176.300 0.011 0.000 1.137 56 R CA 1.694 57.800 56.100 0.010 0.000 0.943 56 R CB -0.172 30.134 30.300 0.010 0.000 0.846 56 R HN 0.108 nan 8.270 nan 0.000 0.431 57 D N 0.111 120.519 120.400 0.013 0.000 2.106 57 D HA -0.155 4.328 4.640 -0.262 0.000 0.191 57 D C 2.028 178.333 176.300 0.008 0.000 0.997 57 D CA 1.479 55.487 54.000 0.013 0.000 0.834 57 D CB -0.410 40.402 40.800 0.018 0.000 0.956 57 D HN 0.129 nan 8.370 nan 0.000 0.448 58 V N 0.934 120.854 119.914 0.010 0.000 2.343 58 V HA -0.249 3.714 4.120 -0.262 0.000 0.247 58 V C 2.585 178.681 176.094 0.003 0.000 1.051 58 V CA 1.841 64.146 62.300 0.008 0.000 1.036 58 V CB -0.506 31.325 31.823 0.013 0.000 0.654 58 V HN 0.133 nan 8.190 nan 0.000 0.451 59 R N 0.111 120.613 120.500 0.005 0.000 2.080 59 R HA -0.146 4.037 4.340 -0.262 0.000 0.236 59 R C 2.238 178.539 176.300 0.002 0.000 1.137 59 R CA 2.051 58.153 56.100 0.004 0.000 0.943 59 R CB -0.329 29.974 30.300 0.007 0.000 0.846 59 R HN 0.481 nan 8.270 nan 0.000 0.431 60 I N 0.445 121.018 120.570 0.004 0.000 2.233 60 I HA -0.236 3.777 4.170 -0.262 0.000 0.243 60 I C 2.070 178.178 176.117 -0.016 0.000 1.093 60 I CA 0.438 61.741 61.300 0.005 0.000 1.380 60 I CB -0.273 37.738 38.000 0.019 0.000 1.067 60 I HN 0.200 nan 8.210 nan 0.000 0.413 61 L N 0.953 122.159 121.223 -0.028 0.000 2.051 61 L HA -0.243 3.940 4.340 -0.262 0.000 0.214 61 L C 2.558 179.390 176.870 -0.062 0.000 1.076 61 L CA 1.786 56.588 54.840 -0.062 0.000 0.758 61 L CB -1.050 40.983 42.059 -0.044 0.000 0.890 61 L HN 0.170 nan 8.230 nan 0.000 0.433 62 R N -0.565 119.916 120.500 -0.032 0.000 2.241 62 R HA -0.127 4.056 4.340 -0.262 0.000 0.224 62 R C 2.010 178.296 176.300 -0.024 0.000 1.101 62 R CA 1.296 57.381 56.100 -0.024 0.000 0.995 62 R CB -0.106 30.188 30.300 -0.010 0.000 0.870 62 R HN 0.568 nan 8.270 nan 0.000 0.463 63 Q N -2.143 117.643 119.800 -0.023 0.000 2.392 63 Q HA 0.071 4.254 4.340 -0.262 0.000 0.219 63 Q C 1.174 177.163 176.000 -0.018 0.000 0.895 63 Q CA 1.195 56.992 55.803 -0.009 0.000 0.929 63 Q CB 0.915 29.659 28.738 0.009 0.000 1.077 63 Q HN 0.463 nan 8.270 nan 0.000 0.532 64 T N -2.089 112.424 114.554 -0.069 0.000 3.037 64 T HA 0.245 4.438 4.350 -0.262 0.000 0.251 64 T C 0.727 175.234 174.700 -0.322 0.000 1.079 64 T CA -0.271 61.739 62.100 -0.151 0.000 1.067 64 T CB 0.037 68.776 68.868 -0.215 0.000 0.948 64 T HN -0.028 nan 8.240 nan 0.000 0.496 65 L N 2.391 123.474 121.223 -0.233 0.000 2.453 65 L HA 0.258 4.441 4.340 -0.262 0.000 0.272 65 L C 1.398 178.197 176.870 -0.117 0.000 1.182 65 L CA -0.024 54.689 54.840 -0.211 0.000 0.858 65 L CB 0.585 42.569 42.059 -0.126 0.000 1.120 65 L HN 0.148 nan 8.230 nan 0.000 0.474 66 D N -0.182 120.162 120.400 -0.094 0.000 2.327 66 D HA -0.069 4.414 4.640 -0.262 0.000 0.205 66 D C 1.383 177.668 176.300 -0.025 0.000 0.989 66 D CA 0.982 54.969 54.000 -0.021 0.000 0.873 66 D CB 0.541 41.361 40.800 0.032 0.000 0.955 66 D HN 0.738 nan 8.370 nan 0.000 0.515 67 T N -2.358 112.172 114.554 -0.041 0.000 3.074 67 T HA 0.456 4.649 4.350 -0.262 0.000 0.182 67 T C -0.039 174.626 174.700 -0.058 0.000 0.747 67 T CA -0.378 61.697 62.100 -0.042 0.000 1.884 67 T CB 0.334 69.184 68.868 -0.030 0.000 2.388 67 T HN 0.044 nan 8.240 nan 0.000 0.421 68 R N -0.344 120.133 120.500 -0.039 0.000 2.680 68 R HA 0.658 4.841 4.340 -0.262 0.000 0.269 68 R C -1.109 175.220 176.300 0.047 0.000 1.026 68 R CA -0.802 55.286 56.100 -0.020 0.000 0.889 68 R CB 0.913 31.143 30.300 -0.118 0.000 1.241 68 R HN 0.666 nan 8.270 nan 0.000 0.463 69 M N 1.735 121.376 119.600 0.069 0.000 2.277 69 M HA 0.458 4.781 4.480 -0.262 0.000 0.350 69 M C -0.965 175.429 176.300 0.156 0.000 1.180 69 M CA -0.442 54.904 55.300 0.076 0.000 1.103 69 M CB 1.390 34.013 32.600 0.038 0.000 1.577 69 M HN 0.763 nan 8.290 nan 0.000 0.459 70 N N 5.130 123.903 118.700 0.121 0.000 2.518 70 N HA 0.327 4.910 4.740 -0.262 0.000 0.254 70 N C -1.982 173.563 175.510 0.057 0.000 0.979 70 N CA -0.481 52.648 53.050 0.131 0.000 0.930 70 N CB 1.132 39.643 38.487 0.040 0.000 1.152 70 N HN 0.843 nan 8.380 nan 0.000 0.505 71 L N 2.420 123.675 121.223 0.054 0.000 2.260 71 L HA 0.386 4.569 4.340 -0.262 0.000 0.289 71 L C -0.052 176.811 176.870 -0.012 0.000 1.057 71 L CA -0.442 54.413 54.840 0.026 0.000 0.811 71 L CB 0.615 42.690 42.059 0.027 0.000 1.184 71 L HN 0.628 nan 8.230 nan 0.000 0.429 72 E N 6.634 126.806 120.200 -0.047 0.000 2.174 72 E HA 0.502 4.695 4.350 -0.262 0.000 0.282 72 E C -0.820 175.659 176.600 -0.201 0.000 0.992 72 E CA -0.459 55.822 56.400 -0.197 0.000 0.803 72 E CB 1.048 30.554 29.700 -0.323 0.000 1.090 72 E HN 0.610 nan 8.360 nan 0.000 0.396 73 M N 1.439 120.921 119.600 -0.198 0.000 2.682 73 M HA 0.685 5.008 4.480 -0.262 0.000 0.272 73 M C -1.247 175.022 176.300 -0.052 0.000 1.232 73 M CA -1.082 54.187 55.300 -0.051 0.000 0.849 73 M CB 1.443 34.051 32.600 0.013 0.000 1.695 73 M HN 0.344 nan 8.290 nan 0.000 0.481 74 A N 0.989 123.826 122.820 0.028 0.000 2.272 74 A HA 0.683 4.846 4.320 -0.262 0.000 0.275 74 A C -0.085 177.506 177.584 0.012 0.000 1.096 74 A CA -0.721 51.327 52.037 0.018 0.000 0.822 74 A CB 0.609 19.635 19.000 0.044 0.000 1.088 74 A HN 0.759 nan 8.150 nan 0.000 0.495 75 V N 2.158 122.079 119.914 0.012 0.000 2.222 75 V HA 0.353 4.316 4.120 -0.262 0.000 0.253 75 V C 0.551 176.652 176.094 0.012 0.000 1.210 75 V CA 0.364 62.671 62.300 0.011 0.000 1.079 75 V CB -0.963 30.868 31.823 0.012 0.000 1.265 75 V HN 1.009 nan 8.190 nan 0.000 0.494 76 T N -1.102 113.459 114.554 0.012 0.000 2.916 76 T HA 0.501 4.695 4.350 -0.262 0.000 0.292 76 T C 0.749 175.454 174.700 0.008 0.000 1.064 76 T CA -0.512 61.594 62.100 0.010 0.000 1.011 76 T CB 2.466 71.341 68.868 0.011 0.000 1.152 76 T HN 0.262 nan 8.240 nan 0.000 0.510 77 E N 0.591 120.795 120.200 0.006 0.000 2.085 77 E HA -0.182 4.011 4.350 -0.262 0.000 0.194 77 E C 1.792 178.394 176.600 0.004 0.000 0.994 77 E CA 2.040 58.442 56.400 0.004 0.000 0.801 77 E CB -0.284 29.417 29.700 0.003 0.000 0.743 77 E HN 0.827 nan 8.360 nan 0.000 0.453 78 E N -0.695 119.508 120.200 0.004 0.000 2.013 78 E HA -0.246 3.947 4.350 -0.262 0.000 0.202 78 E C 1.930 178.534 176.600 0.006 0.000 1.018 78 E CA 1.886 58.289 56.400 0.004 0.000 0.834 78 E CB -0.138 29.564 29.700 0.004 0.000 0.770 78 E HN 0.231 nan 8.360 nan 0.000 0.459 79 M N 0.433 120.039 119.600 0.010 0.000 2.082 79 M HA -0.198 4.125 4.480 -0.262 0.000 0.258 79 M C 2.573 178.878 176.300 0.009 0.000 1.069 79 M CA 1.374 56.682 55.300 0.013 0.000 1.102 79 M CB -1.246 31.366 32.600 0.020 0.000 1.336 79 M HN 0.239 nan 8.290 nan 0.000 0.404 80 L N -0.252 120.975 121.223 0.006 0.000 2.042 80 L HA -0.207 3.976 4.340 -0.262 0.000 0.210 80 L C 2.775 179.646 176.870 0.001 0.000 1.076 80 L CA 1.312 56.154 54.840 0.003 0.000 0.749 80 L CB -1.008 41.053 42.059 0.002 0.000 0.893 80 L HN 0.305 nan 8.230 nan 0.000 0.432 81 A N 0.507 123.327 122.820 0.001 0.000 1.851 81 A HA -0.222 3.941 4.320 -0.262 0.000 0.216 81 A C 2.234 179.818 177.584 -0.000 0.000 1.195 81 A CA 1.890 53.927 52.037 -0.000 0.000 0.622 81 A CB -0.798 18.202 19.000 0.001 0.000 0.831 81 A HN 0.340 nan 8.150 nan 0.000 0.444 82 I N -0.223 120.348 120.570 0.002 0.000 2.118 82 I HA -0.354 3.659 4.170 -0.262 0.000 0.241 82 I C 3.033 179.150 176.117 0.001 0.000 1.070 82 I CA 1.310 62.612 61.300 0.003 0.000 1.327 82 I CB -0.538 37.467 38.000 0.008 0.000 1.034 82 I HN 0.393 nan 8.210 nan 0.000 0.405 83 A N 0.540 123.361 122.820 0.002 0.000 1.892 83 A HA -0.194 3.969 4.320 -0.262 0.000 0.218 83 A C 2.407 179.985 177.584 -0.010 0.000 1.188 83 A CA 2.238 54.273 52.037 -0.002 0.000 0.631 83 A CB -1.124 17.875 19.000 -0.002 0.000 0.822 83 A HN 0.283 nan 8.150 nan 0.000 0.447 84 V N 0.076 119.984 119.914 -0.010 0.000 2.407 84 V HA -0.245 3.718 4.120 -0.262 0.000 0.248 84 V C 2.558 178.644 176.094 -0.014 0.000 1.055 84 V CA 2.460 64.752 62.300 -0.014 0.000 1.049 84 V CB -0.766 31.050 31.823 -0.012 0.000 0.662 84 V HN 0.799 nan 8.190 nan 0.000 0.455 85 E N 0.673 120.867 120.200 -0.009 0.000 2.046 85 E HA -0.163 4.030 4.350 -0.262 0.000 0.190 85 E C 2.169 178.764 176.600 -0.009 0.000 0.982 85 E CA 1.994 58.390 56.400 -0.008 0.000 0.800 85 E CB -0.546 29.152 29.700 -0.004 0.000 0.756 85 E HN 0.492 nan 8.360 nan 0.000 0.449 86 T N 0.165 114.715 114.554 -0.007 0.000 2.833 86 T HA -0.099 4.094 4.350 -0.262 0.000 0.269 86 T C 0.419 175.111 174.700 -0.012 0.000 1.054 86 T CA 1.274 63.370 62.100 -0.006 0.000 1.135 86 T CB -0.259 68.608 68.868 -0.002 0.000 0.869 86 T HN 0.161 nan 8.240 nan 0.000 0.466 87 K N 0.541 120.929 120.400 -0.020 0.000 3.150 87 K HA -0.103 4.060 4.320 -0.262 0.000 0.267 87 K C -2.875 173.702 176.600 -0.039 0.000 1.028 87 K CA 0.061 56.327 56.287 -0.035 0.000 0.753 87 K CB -1.419 31.061 32.500 -0.033 0.000 1.288 87 K HN 0.344 nan 8.250 nan 0.000 0.473 88 P HA -0.015 nan 4.420 nan 0.000 0.270 88 P C 0.545 177.806 177.300 -0.065 0.000 1.223 88 P CA -0.154 62.938 63.100 -0.013 0.000 0.785 88 P CB 0.631 32.337 31.700 0.010 0.000 0.923 89 H N 1.013 119.993 119.070 -0.151 0.000 2.395 89 H HA 0.132 4.531 4.556 -0.262 0.000 0.299 89 H C -0.043 174.945 175.328 -0.567 0.000 1.070 89 H CA 1.337 57.171 56.048 -0.358 0.000 1.356 89 H CB -0.029 29.486 29.762 -0.411 0.000 1.401 89 H HN 0.274 nan 8.280 nan 0.000 0.524 90 F N -1.295 118.672 119.950 0.029 0.000 2.577 90 F HA 0.450 4.820 4.527 -0.262 0.000 0.318 90 F C -0.805 174.956 175.800 -0.064 0.000 1.065 90 F CA -1.009 56.954 58.000 -0.062 0.000 0.929 90 F CB 1.769 40.713 39.000 -0.093 0.000 1.237 90 F HN -0.103 nan 8.300 nan 0.000 0.468 91 C N 1.910 121.300 119.300 0.150 0.000 2.481 91 C HA 0.579 4.882 4.460 -0.262 0.000 0.324 91 C C -0.965 174.047 174.990 0.035 0.000 1.170 91 C CA -1.052 58.001 59.018 0.059 0.000 1.361 91 C CB 0.564 28.320 27.740 0.027 0.000 1.977 91 C HN 0.921 nan 8.230 nan 0.000 0.459 92 C N 7.383 126.678 119.300 -0.008 0.000 2.293 92 C HA 0.634 4.937 4.460 -0.262 0.000 0.323 92 C C -0.328 174.630 174.990 -0.054 0.000 1.240 92 C CA -0.574 58.429 59.018 -0.026 0.000 1.497 92 C CB -1.035 26.670 27.740 -0.057 0.000 2.171 92 C HN 0.833 nan 8.230 nan 0.000 0.465 93 L N 7.406 128.624 121.223 -0.008 0.000 2.305 93 L HA 0.679 4.862 4.340 -0.262 0.000 0.281 93 L C 0.364 177.226 176.870 -0.013 0.000 1.085 93 L CA -0.142 54.687 54.840 -0.018 0.000 0.813 93 L CB 0.838 42.905 42.059 0.013 0.000 1.157 93 L HN 0.617 nan 8.230 nan 0.000 0.436 94 V N 1.316 121.183 119.914 -0.079 0.000 3.141 94 V HA 0.723 4.686 4.120 -0.262 0.000 0.312 94 V C -2.743 173.335 176.094 -0.026 0.000 1.157 94 V CA -2.299 59.946 62.300 -0.093 0.000 1.041 94 V CB 1.918 33.515 31.823 -0.378 0.000 1.071 94 V HN 0.471 nan 8.190 nan 0.000 0.441 95 P HA 0.449 nan 4.420 nan 0.000 0.277 95 P C -0.622 176.695 177.300 0.028 0.000 1.271 95 P CA -0.263 62.858 63.100 0.034 0.000 0.795 95 P CB 0.551 32.289 31.700 0.064 0.000 1.101 105 G N 0.877 109.812 108.800 0.225 0.000 2.147 105 G HA2 -0.045 3.758 3.960 -0.262 0.000 0.128 105 G HA3 -0.045 3.758 3.960 -0.262 0.000 0.128 105 G C 0.220 175.297 174.900 0.295 0.000 1.026 105 G CA -0.404 44.864 45.100 0.279 0.000 0.693 105 G HN 0.388 nan 8.290 nan 0.000 0.499 106 G N -0.664 108.248 108.800 0.186 0.000 2.461 106 G HA2 0.663 4.466 3.960 -0.262 0.000 0.329 106 G HA3 0.663 4.466 3.960 -0.262 0.000 0.329 106 G C 0.274 175.231 174.900 0.096 0.000 1.170 106 G CA -0.966 44.183 45.100 0.082 0.000 0.935 106 G HN 0.471 nan 8.290 nan 0.000 0.492 107 L N 0.593 121.870 121.223 0.090 0.000 2.456 107 L HA 0.083 4.266 4.340 -0.262 0.000 0.272 107 L C 0.017 176.912 176.870 0.040 0.000 1.189 107 L CA -0.261 54.621 54.840 0.071 0.000 0.846 107 L CB 1.035 43.135 42.059 0.068 0.000 1.111 107 L HN 0.481 nan 8.230 nan 0.000 0.475 108 D N 3.078 123.500 120.400 0.037 0.000 2.522 108 D HA 0.121 4.604 4.640 -0.262 0.000 0.218 108 D C 0.754 177.068 176.300 0.023 0.000 1.149 108 D CA -0.294 53.722 54.000 0.027 0.000 0.981 108 D CB 0.893 41.709 40.800 0.026 0.000 1.041 108 D HN 0.210 nan 8.370 nan 0.000 0.518 109 V N 3.287 123.214 119.914 0.021 0.000 2.283 109 V HA -0.143 3.820 4.120 -0.262 0.000 0.243 109 V C 2.603 178.707 176.094 0.017 0.000 1.039 109 V CA 1.701 64.012 62.300 0.019 0.000 1.016 109 V CB -0.824 31.009 31.823 0.016 0.000 0.650 109 V HN 0.597 nan 8.190 nan 0.000 0.449 110 A N 0.714 123.545 122.820 0.018 0.000 1.958 110 A HA -0.178 3.985 4.320 -0.262 0.000 0.221 110 A C 2.194 179.787 177.584 0.015 0.000 1.178 110 A CA 2.122 54.170 52.037 0.018 0.000 0.642 110 A CB -1.041 17.971 19.000 0.020 0.000 0.816 110 A HN 0.597 nan 8.150 nan 0.000 0.453 111 G N -2.080 106.729 108.800 0.016 0.000 2.985 111 G HA2 0.273 4.076 3.960 -0.262 0.000 0.209 111 G HA3 0.273 4.076 3.960 -0.262 0.000 0.209 111 G C 0.748 175.656 174.900 0.013 0.000 1.165 111 G CA 0.417 45.526 45.100 0.014 0.000 0.776 111 G HN 0.610 nan 8.290 nan 0.000 0.541 112 Q N -0.590 119.218 119.800 0.014 0.000 2.147 112 Q HA 0.209 4.393 4.340 -0.262 0.000 0.287 112 Q C 1.277 177.284 176.000 0.012 0.000 0.863 112 Q CA -0.445 55.366 55.803 0.013 0.000 1.073 112 Q CB 0.572 29.319 28.738 0.015 0.000 1.298 112 Q HN 0.263 nan 8.270 nan 0.000 0.411 113 R N 0.669 121.175 120.500 0.011 0.000 2.174 113 R HA -0.218 3.965 4.340 -0.262 0.000 0.253 113 R C 1.079 177.383 176.300 0.008 0.000 1.165 113 R CA 1.811 57.916 56.100 0.009 0.000 0.984 113 R CB 0.004 30.309 30.300 0.009 0.000 0.873 113 R HN 0.292 nan 8.270 nan 0.000 0.456 114 D N -0.051 120.353 120.400 0.007 0.000 2.110 114 D HA -0.114 4.369 4.640 -0.262 0.000 0.202 114 D C 1.712 178.016 176.300 0.007 0.000 0.975 114 D CA 0.914 54.918 54.000 0.006 0.000 0.839 114 D CB -0.121 40.682 40.800 0.005 0.000 0.996 114 D HN 0.150 nan 8.370 nan 0.000 0.464 115 K N 0.274 120.679 120.400 0.008 0.000 2.032 115 K HA -0.143 4.020 4.320 -0.262 0.000 0.209 115 K C 1.910 178.516 176.600 0.010 0.000 1.048 115 K CA 1.086 57.379 56.287 0.009 0.000 0.927 115 K CB 0.031 32.537 32.500 0.010 0.000 0.712 115 K HN -0.026 nan 8.250 nan 0.000 0.441 116 M N 0.553 120.160 119.600 0.011 0.000 2.175 116 M HA -0.097 4.226 4.480 -0.262 0.000 0.264 116 M C 2.165 178.472 176.300 0.011 0.000 1.063 116 M CA 1.363 56.671 55.300 0.013 0.000 1.119 116 M CB -1.086 31.524 32.600 0.015 0.000 1.377 116 M HN 0.211 nan 8.290 nan 0.000 0.415 117 R N 0.556 121.061 120.500 0.008 0.000 2.081 117 R HA -0.159 4.024 4.340 -0.262 0.000 0.235 117 R C 1.539 177.842 176.300 0.005 0.000 1.131 117 R CA 1.615 57.718 56.100 0.006 0.000 0.960 117 R CB 0.000 30.303 30.300 0.004 0.000 0.856 117 R HN 0.289 nan 8.270 nan 0.000 0.436 118 D N 0.240 120.643 120.400 0.005 0.000 2.117 118 D HA -0.125 4.358 4.640 -0.262 0.000 0.198 118 D C 1.727 178.030 176.300 0.004 0.000 0.982 118 D CA 1.496 55.498 54.000 0.003 0.000 0.828 118 D CB -0.301 40.501 40.800 0.003 0.000 0.967 118 D HN 0.361 nan 8.370 nan 0.000 0.464 119 A N 0.596 123.420 122.820 0.006 0.000 1.858 119 A HA -0.179 3.984 4.320 -0.262 0.000 0.216 119 A C 2.592 180.180 177.584 0.007 0.000 1.190 119 A CA 1.403 53.444 52.037 0.007 0.000 0.617 119 A CB -1.073 17.933 19.000 0.010 0.000 0.827 119 A HN 0.340 nan 8.150 nan 0.000 0.443 120 C N -0.618 118.689 119.300 0.011 0.000 2.393 120 C HA -0.131 4.173 4.460 -0.262 0.000 0.276 120 C C 2.749 177.743 174.990 0.006 0.000 1.215 120 C CA 1.504 60.530 59.018 0.013 0.000 1.743 120 C CB -1.021 26.729 27.740 0.017 0.000 2.044 120 C HN 0.715 nan 8.230 nan 0.000 0.464 121 K N 0.562 120.964 120.400 0.003 0.000 2.032 121 K HA -0.224 3.939 4.320 -0.262 0.000 0.209 121 K C 2.393 178.990 176.600 -0.005 0.000 1.048 121 K CA 1.639 57.925 56.287 -0.002 0.000 0.927 121 K CB -0.341 32.158 32.500 -0.002 0.000 0.712 121 K HN 0.425 nan 8.250 nan 0.000 0.441 122 R N 0.610 121.108 120.500 -0.004 0.000 2.083 122 R HA -0.113 4.070 4.340 -0.262 0.000 0.237 122 R C 2.406 178.699 176.300 -0.010 0.000 1.137 122 R CA 1.507 57.603 56.100 -0.006 0.000 0.951 122 R CB -0.244 30.054 30.300 -0.004 0.000 0.851 122 R HN 0.226 nan 8.270 nan 0.000 0.434 123 L N 0.023 121.241 121.223 -0.009 0.000 2.093 123 L HA -0.077 4.106 4.340 -0.262 0.000 0.208 123 L C 2.688 179.543 176.870 -0.025 0.000 1.085 123 L CA 1.076 55.907 54.840 -0.015 0.000 0.755 123 L CB -0.501 41.554 42.059 -0.007 0.000 0.904 123 L HN 0.336 nan 8.230 nan 0.000 0.435 124 A N -0.096 122.713 122.820 -0.018 0.000 1.933 124 A HA -0.233 3.930 4.320 -0.262 0.000 0.218 124 A C 1.869 179.435 177.584 -0.031 0.000 1.175 124 A CA 1.929 53.952 52.037 -0.024 0.000 0.628 124 A CB -0.485 18.508 19.000 -0.011 0.000 0.814 124 A HN 0.344 nan 8.150 nan 0.000 0.444 125 D N -0.017 120.369 120.400 -0.024 0.000 2.263 125 D HA -0.001 4.482 4.640 -0.262 0.000 0.208 125 D C 1.699 177.982 176.300 -0.030 0.000 0.971 125 D CA 1.285 55.270 54.000 -0.024 0.000 0.867 125 D CB -0.197 40.593 40.800 -0.017 0.000 0.929 125 D HN 0.455 nan 8.370 nan 0.000 0.492 126 A N -0.470 122.329 122.820 -0.035 0.000 2.307 126 A HA 0.462 4.625 4.320 -0.262 0.000 0.218 126 A C 1.663 179.210 177.584 -0.062 0.000 1.228 126 A CA 0.739 52.752 52.037 -0.041 0.000 0.857 126 A CB -0.154 18.825 19.000 -0.035 0.000 0.897 126 A HN 0.189 nan 8.150 nan 0.000 0.495 127 G N -0.542 108.214 108.800 -0.072 0.000 2.148 127 G HA2 -0.227 3.576 3.960 -0.262 0.000 0.254 127 G HA3 -0.227 3.576 3.960 -0.262 0.000 0.254 127 G C 0.060 174.857 174.900 -0.171 0.000 0.981 127 G CA 0.323 45.358 45.100 -0.108 0.000 0.670 127 G HN 0.506 nan 8.290 nan 0.000 0.528 128 I N 1.194 121.681 120.570 -0.138 0.000 2.342 128 I HA 0.206 4.219 4.170 -0.262 0.000 0.291 128 I C 0.795 176.827 176.117 -0.141 0.000 1.010 128 I CA -0.445 60.754 61.300 -0.168 0.000 1.308 128 I CB 1.089 39.034 38.000 -0.092 0.000 1.400 128 I HN 0.087 nan 8.210 nan 0.000 0.488 129 Q N 5.287 124.950 119.800 -0.229 0.000 2.293 129 Q HA 0.295 4.478 4.340 -0.262 0.000 0.263 129 Q C -0.709 175.355 176.000 0.107 0.000 1.002 129 Q CA -0.273 55.504 55.803 -0.042 0.000 0.910 129 Q CB 1.896 30.583 28.738 -0.085 0.000 1.185 129 Q HN 0.437 nan 8.270 nan 0.000 0.401 130 V N 2.007 122.008 119.914 0.145 0.000 2.532 130 V HA 0.340 4.303 4.120 -0.262 0.000 0.295 130 V C 0.027 176.225 176.094 0.174 0.000 1.041 130 V CA -0.414 61.963 62.300 0.128 0.000 0.926 130 V CB 1.778 33.649 31.823 0.080 0.000 0.992 130 V HN 0.697 nan 8.190 nan 0.000 0.457 131 S N 4.714 120.477 115.700 0.105 0.000 2.561 131 S HA 0.670 4.983 4.470 -0.262 0.000 0.303 131 S C -0.972 173.681 174.600 0.088 0.000 1.110 131 S CA -0.635 57.631 58.200 0.110 0.000 1.034 131 S CB 0.724 63.925 63.200 0.002 0.000 1.010 131 S HN 0.569 nan 8.310 nan 0.000 0.482 132 L N 5.033 126.312 121.223 0.094 0.000 2.264 132 L HA 0.482 4.665 4.340 -0.262 0.000 0.289 132 L C -0.363 176.562 176.870 0.092 0.000 1.044 132 L CA -0.680 54.207 54.840 0.079 0.000 0.807 132 L CB 0.782 42.871 42.059 0.050 0.000 1.192 132 L HN 0.682 nan 8.230 nan 0.000 0.425 133 F N 6.535 126.451 119.950 -0.056 0.000 2.471 133 F HA 0.476 4.850 4.527 -0.256 0.000 0.365 133 F C 0.191 175.957 175.800 -0.056 0.000 1.095 133 F CA -0.382 57.563 58.000 -0.092 0.000 1.174 133 F CB 0.290 39.179 39.000 -0.186 0.000 1.105 133 F HN 0.322 nan 8.300 nan 0.000 0.535 134 I N 2.080 122.388 120.570 -0.436 0.000 3.095 134 I HA 0.494 4.507 4.170 -0.262 0.000 0.310 134 I C -1.087 174.853 176.117 -0.295 0.000 1.196 134 I CA -1.222 59.913 61.300 -0.275 0.000 0.985 134 I CB 1.838 39.774 38.000 -0.107 0.000 1.250 134 I HN 0.225 nan 8.210 nan 0.000 0.446 135 D N 2.109 122.422 120.400 -0.144 0.000 2.360 135 D HA 0.261 4.744 4.640 -0.262 0.000 0.242 135 D C 0.222 176.481 176.300 -0.069 0.000 1.184 135 D CA -0.069 53.875 54.000 -0.093 0.000 0.930 135 D CB 1.435 42.208 40.800 -0.046 0.000 1.161 135 D HN 0.749 nan 8.370 nan 0.000 0.447 136 A N 1.283 124.070 122.820 -0.055 0.000 3.030 136 A HA 0.118 4.282 4.320 -0.262 0.000 0.273 136 A C -0.094 177.485 177.584 -0.008 0.000 1.841 136 A CA 0.059 52.080 52.037 -0.027 0.000 1.479 136 A CB -0.727 18.256 19.000 -0.029 0.000 1.048 136 A HN 0.431 nan 8.150 nan 0.000 0.612 137 D N 0.867 121.271 120.400 0.008 0.000 2.620 137 D HA 0.245 4.728 4.640 -0.262 0.000 0.252 137 D C 1.243 177.587 176.300 0.073 0.000 1.207 137 D CA -0.436 53.576 54.000 0.020 0.000 0.884 137 D CB 1.042 41.846 40.800 0.007 0.000 1.262 137 D HN 0.394 nan 8.370 nan 0.000 0.552 138 E N 3.315 123.561 120.200 0.077 0.000 2.204 138 E HA -0.255 3.938 4.350 -0.262 0.000 0.195 138 E C 1.236 177.973 176.600 0.228 0.000 0.990 138 E CA 0.826 57.352 56.400 0.210 0.000 0.821 138 E CB -0.005 29.590 29.700 -0.175 0.000 0.750 138 E HN 0.779 nan 8.360 nan 0.000 0.477 139 E N 0.889 121.145 120.200 0.093 0.000 2.028 139 E HA -0.192 4.001 4.350 -0.262 0.000 0.191 139 E C 2.190 178.837 176.600 0.078 0.000 0.988 139 E CA 0.868 57.316 56.400 0.079 0.000 0.799 139 E CB 0.137 29.858 29.700 0.035 0.000 0.755 139 E HN 0.119 nan 8.360 nan 0.000 0.447 140 Q N 0.351 120.185 119.800 0.057 0.000 2.096 140 Q HA -0.162 4.021 4.340 -0.262 0.000 0.204 140 Q C 2.404 178.426 176.000 0.037 0.000 0.982 140 Q CA 1.231 57.055 55.803 0.036 0.000 0.850 140 Q CB -0.250 28.498 28.738 0.016 0.000 0.901 140 Q HN 0.480 nan 8.270 nan 0.000 0.422 141 I N 0.657 121.267 120.570 0.067 0.000 2.179 141 I HA -0.277 3.736 4.170 -0.262 0.000 0.242 141 I C 2.454 178.563 176.117 -0.013 0.000 1.088 141 I CA 1.133 62.450 61.300 0.030 0.000 1.357 141 I CB -0.246 37.801 38.000 0.078 0.000 1.051 141 I HN 0.097 nan 8.210 nan 0.000 0.409 142 K N 1.644 122.090 120.400 0.077 0.000 2.063 142 K HA -0.149 4.014 4.320 -0.262 0.000 0.208 142 K C 2.074 178.679 176.600 0.009 0.000 1.048 142 K CA 1.774 58.085 56.287 0.040 0.000 0.928 142 K CB -0.425 32.173 32.500 0.164 0.000 0.713 142 K HN 0.276 nan 8.250 nan 0.000 0.442 143 A N 0.557 123.393 122.820 0.027 0.000 1.883 143 A HA -0.106 4.057 4.320 -0.262 0.000 0.217 143 A C 2.399 179.983 177.584 -0.001 0.000 1.186 143 A CA 2.221 54.266 52.037 0.014 0.000 0.624 143 A CB -1.192 17.820 19.000 0.020 0.000 0.822 143 A HN 0.453 nan 8.150 nan 0.000 0.444 144 A N -0.220 122.596 122.820 -0.007 0.000 1.902 144 A HA 0.150 4.313 4.320 -0.262 0.000 0.217 144 A C 2.526 180.093 177.584 -0.028 0.000 1.181 144 A CA 2.189 54.219 52.037 -0.012 0.000 0.623 144 A CB -1.072 17.920 19.000 -0.013 0.000 0.818 144 A HN 1.094 nan 8.150 nan 0.000 0.443 145 A N -0.240 122.546 122.820 -0.057 0.000 1.883 145 A HA -0.217 3.946 4.320 -0.262 0.000 0.217 145 A C 1.941 179.496 177.584 -0.049 0.000 1.186 145 A CA 1.821 53.812 52.037 -0.077 0.000 0.624 145 A CB -0.625 18.299 19.000 -0.126 0.000 0.822 145 A HN 0.625 nan 8.150 nan 0.000 0.444 146 E N -0.389 119.791 120.200 -0.034 0.000 2.110 146 E HA -0.132 4.061 4.350 -0.262 0.000 0.193 146 E C 1.883 178.476 176.600 -0.012 0.000 0.988 146 E CA 1.508 57.896 56.400 -0.020 0.000 0.804 146 E CB -0.272 29.423 29.700 -0.009 0.000 0.745 146 E HN 0.636 nan 8.360 nan 0.000 0.458 147 V N -3.046 116.863 119.914 -0.008 0.000 3.380 147 V HA 0.221 4.184 4.120 -0.262 0.000 0.268 147 V C 1.384 177.477 176.094 -0.002 0.000 1.168 147 V CA 0.911 63.210 62.300 -0.002 0.000 1.156 147 V CB -0.286 31.540 31.823 0.004 0.000 0.785 147 V HN 0.337 nan 8.190 nan 0.000 0.487 148 G N -0.587 108.208 108.800 -0.007 0.000 2.184 148 G HA2 -0.007 3.796 3.960 -0.262 0.000 0.206 148 G HA3 -0.007 3.796 3.960 -0.262 0.000 0.206 148 G C 0.301 175.205 174.900 0.005 0.000 0.995 148 G CA 0.007 45.103 45.100 -0.005 0.000 0.651 148 G HN 1.550 nan 8.290 nan 0.000 0.511 149 A N 1.109 123.937 122.820 0.013 0.000 2.450 149 A HA 0.669 4.832 4.320 -0.262 0.000 0.255 149 A C -0.061 177.547 177.584 0.040 0.000 1.096 149 A CA -0.312 51.752 52.037 0.045 0.000 0.778 149 A CB 0.619 19.652 19.000 0.055 0.000 1.031 149 A HN 0.160 nan 8.150 nan 0.000 0.494 150 P HA 0.086 nan 4.420 nan 0.000 0.231 150 P C -0.274 176.976 177.300 -0.082 0.000 1.168 150 P CA 0.836 63.943 63.100 0.013 0.000 0.779 150 P CB 0.137 31.901 31.700 0.107 0.000 0.844 151 F N 0.478 120.417 119.950 -0.018 0.000 2.603 151 F HA 0.519 4.891 4.527 -0.260 0.000 0.317 151 F C 0.490 176.272 175.800 -0.030 0.000 1.066 151 F CA -1.218 56.760 58.000 -0.037 0.000 0.941 151 F CB 1.920 40.901 39.000 -0.032 0.000 1.291 151 F HN -0.290 nan 8.300 nan 0.000 0.472 152 I N -1.081 119.605 120.570 0.193 0.000 3.074 152 I HA 0.694 4.707 4.170 -0.262 0.000 0.310 152 I C -1.666 174.510 176.117 0.099 0.000 1.153 152 I CA -0.800 60.555 61.300 0.093 0.000 0.993 152 I CB 2.555 40.564 38.000 0.015 0.000 1.237 152 I HN 0.661 nan 8.210 nan 0.000 0.443 153 E N 4.382 124.610 120.200 0.047 0.000 2.255 153 E HA 0.483 4.676 4.350 -0.262 0.000 0.256 153 E C -1.435 175.100 176.600 -0.109 0.000 0.887 153 E CA -0.709 55.718 56.400 0.046 0.000 0.782 153 E CB 1.685 31.483 29.700 0.164 0.000 1.214 153 E HN 0.672 nan 8.360 nan 0.000 0.417 154 I N 4.219 124.744 120.570 -0.076 0.000 2.533 154 I HA 0.028 4.042 4.170 -0.262 0.000 0.284 154 I C 0.705 176.744 176.117 -0.130 0.000 1.109 154 I CA -0.099 61.124 61.300 -0.129 0.000 1.412 154 I CB 0.342 38.308 38.000 -0.057 0.000 1.396 154 I HN 0.571 nan 8.210 nan 0.000 0.543 155 H N 5.919 124.723 119.070 -0.444 0.000 3.026 155 H HA 0.015 4.414 4.556 -0.262 0.000 0.289 155 H C 0.837 176.137 175.328 -0.047 0.000 1.022 155 H CA -0.355 55.484 56.048 -0.348 0.000 1.477 155 H CB 0.761 30.241 29.762 -0.470 0.000 1.510 155 H HN 0.761 nan 8.280 nan 0.000 0.535 156 T N 0.995 115.763 114.554 0.355 0.000 3.144 156 T HA 0.101 4.295 4.350 -0.262 0.000 0.249 156 T C 1.987 176.857 174.700 0.283 0.000 1.089 156 T CA 0.031 62.281 62.100 0.251 0.000 0.989 156 T CB 0.385 69.399 68.868 0.242 0.000 0.992 156 T HN 0.681 nan 8.240 nan 0.000 0.540 157 G N 1.242 110.200 108.800 0.263 0.000 2.514 157 G HA2 -0.252 3.551 3.960 -0.262 0.000 0.217 157 G HA3 -0.252 3.551 3.960 -0.262 0.000 0.217 157 G C 1.721 176.612 174.900 -0.015 0.000 1.198 157 G CA 1.052 46.228 45.100 0.126 0.000 0.780 157 G HN 0.602 nan 8.290 nan 0.000 0.565 158 C N -0.607 118.595 119.300 -0.162 0.000 2.413 158 C HA -0.069 4.234 4.460 -0.262 0.000 0.277 158 C C 2.455 177.458 174.990 0.022 0.000 1.265 158 C CA 0.804 59.783 59.018 -0.064 0.000 1.752 158 C CB -1.160 26.529 27.740 -0.085 0.000 1.998 158 C HN 0.579 nan 8.230 nan 0.000 0.489 159 Y N 1.907 122.184 120.300 -0.039 0.000 2.242 159 Y HA -0.077 4.315 4.550 -0.262 0.000 0.291 159 Y C 2.365 178.277 175.900 0.021 0.000 1.137 159 Y CA 1.585 59.682 58.100 -0.004 0.000 1.181 159 Y CB -0.426 38.037 38.460 0.005 0.000 0.989 159 Y HN 0.208 nan 8.280 nan 0.000 0.527 160 A N 0.106 122.868 122.820 -0.098 0.000 1.930 160 A HA -0.138 4.025 4.320 -0.262 0.000 0.217 160 A C 1.542 179.047 177.584 -0.132 0.000 1.175 160 A CA 1.713 53.654 52.037 -0.161 0.000 0.627 160 A CB -0.605 18.428 19.000 0.055 0.000 0.815 160 A HN 0.552 nan 8.150 nan 0.000 0.443 161 D N 0.576 120.940 120.400 -0.061 0.000 2.336 161 D HA 0.233 4.716 4.640 -0.262 0.000 0.229 161 D C 0.693 176.957 176.300 -0.061 0.000 1.061 161 D CA 0.679 54.655 54.000 -0.039 0.000 0.875 161 D CB -0.359 40.439 40.800 -0.003 0.000 0.904 161 D HN 0.390 nan 8.370 nan 0.000 0.525 162 A N 1.252 124.005 122.820 -0.111 0.000 2.512 162 A HA -0.104 4.059 4.320 -0.262 0.000 0.278 162 A C 1.474 179.018 177.584 -0.067 0.000 1.128 162 A CA 0.128 52.111 52.037 -0.089 0.000 0.818 162 A CB -0.075 18.846 19.000 -0.131 0.000 1.044 162 A HN 0.056 nan 8.150 nan 0.000 0.526 163 K N 1.010 121.387 120.400 -0.039 0.000 2.063 163 K HA -0.102 4.061 4.320 -0.262 0.000 0.208 163 K C 1.041 177.625 176.600 -0.026 0.000 1.048 163 K CA 1.751 58.021 56.287 -0.028 0.000 0.928 163 K CB -0.169 32.321 32.500 -0.016 0.000 0.713 163 K HN 0.856 nan 8.250 nan 0.000 0.442 164 T N -1.866 112.674 114.554 -0.023 0.000 2.855 164 T HA 0.189 4.382 4.350 -0.262 0.000 0.281 164 T C 0.191 174.882 174.700 -0.016 0.000 1.007 164 T CA -0.884 61.206 62.100 -0.016 0.000 1.009 164 T CB 1.801 70.664 68.868 -0.008 0.000 0.983 164 T HN -0.108 nan 8.240 nan 0.000 0.455 165 D N 1.534 121.927 120.400 -0.012 0.000 2.315 165 D HA -0.040 4.443 4.640 -0.262 0.000 0.211 165 D C 1.984 178.289 176.300 0.008 0.000 0.977 165 D CA 1.657 55.654 54.000 -0.004 0.000 0.894 165 D CB -0.088 40.713 40.800 0.001 0.000 0.910 165 D HN 0.762 nan 8.370 nan 0.000 0.490 166 A N 0.381 123.204 122.820 0.006 0.000 1.861 166 A HA 0.048 4.212 4.320 -0.262 0.000 0.212 166 A C 2.260 179.854 177.584 0.017 0.000 1.199 166 A CA 1.665 53.710 52.037 0.012 0.000 0.613 166 A CB -1.074 17.930 19.000 0.007 0.000 0.846 166 A HN 0.221 nan 8.150 nan 0.000 0.446 167 E N -0.201 120.004 120.200 0.008 0.000 2.171 167 E HA -0.309 3.884 4.350 -0.262 0.000 0.197 167 E C 1.973 178.590 176.600 0.028 0.000 0.997 167 E CA 1.886 58.293 56.400 0.011 0.000 0.810 167 E CB -0.786 28.913 29.700 -0.002 0.000 0.738 167 E HN 0.819 nan 8.360 nan 0.000 0.467 168 Q N -1.033 118.781 119.800 0.022 0.000 2.020 168 Q HA 0.056 4.239 4.340 -0.262 0.000 0.198 168 Q C 2.586 178.672 176.000 0.144 0.000 0.974 168 Q CA 1.274 57.111 55.803 0.055 0.000 0.829 168 Q CB -0.260 28.465 28.738 -0.022 0.000 0.894 168 Q HN 0.566 nan 8.270 nan 0.000 0.433 169 A N 0.681 123.558 122.820 0.095 0.000 1.978 169 A HA -0.279 3.884 4.320 -0.262 0.000 0.220 169 A C 1.941 179.568 177.584 0.072 0.000 1.170 169 A CA 1.789 53.880 52.037 0.089 0.000 0.636 169 A CB -0.675 18.358 19.000 0.055 0.000 0.810 169 A HN 0.599 nan 8.150 nan 0.000 0.448 170 Q N -0.779 119.057 119.800 0.060 0.000 2.046 170 Q HA -0.181 4.002 4.340 -0.262 0.000 0.200 170 Q C 1.849 177.881 176.000 0.053 0.000 0.975 170 Q CA 1.416 57.244 55.803 0.042 0.000 0.836 170 Q CB -0.134 28.621 28.738 0.029 0.000 0.896 170 Q HN 0.604 nan 8.270 nan 0.000 0.428 171 E N 0.767 121.021 120.200 0.090 0.000 2.110 171 E HA -0.180 4.013 4.350 -0.262 0.000 0.193 171 E C 2.041 178.697 176.600 0.094 0.000 0.988 171 E CA 0.567 57.034 56.400 0.112 0.000 0.804 171 E CB -0.296 29.517 29.700 0.189 0.000 0.745 171 E HN 0.383 nan 8.360 nan 0.000 0.458 172 L N 0.818 122.116 121.223 0.124 0.000 2.017 172 L HA -0.151 4.032 4.340 -0.262 0.000 0.208 172 L C 2.199 179.045 176.870 -0.041 0.000 1.073 172 L CA 2.008 56.828 54.840 -0.033 0.000 0.745 172 L CB -0.947 41.133 42.059 0.036 0.000 0.894 172 L HN 0.013 nan 8.230 nan 0.000 0.432 173 A N 0.136 122.957 122.820 0.001 0.000 1.933 173 A HA -0.268 3.895 4.320 -0.262 0.000 0.218 173 A C 2.456 180.031 177.584 -0.014 0.000 1.175 173 A CA 1.780 53.813 52.037 -0.007 0.000 0.628 173 A CB -0.664 18.338 19.000 0.003 0.000 0.814 173 A HN 0.541 nan 8.150 nan 0.000 0.444 174 R N -0.253 120.241 120.500 -0.010 0.000 2.075 174 R HA -0.064 4.119 4.340 -0.262 0.000 0.232 174 R C 1.922 178.210 176.300 -0.021 0.000 1.126 174 R CA 1.649 57.741 56.100 -0.014 0.000 0.963 174 R CB -0.375 29.919 30.300 -0.010 0.000 0.858 174 R HN 0.553 nan 8.270 nan 0.000 0.435 175 I N 0.794 121.340 120.570 -0.039 0.000 2.179 175 I HA -0.237 3.776 4.170 -0.262 0.000 0.242 175 I C 2.615 178.707 176.117 -0.042 0.000 1.088 175 I CA 1.304 62.571 61.300 -0.055 0.000 1.357 175 I CB -0.434 37.496 38.000 -0.117 0.000 1.051 175 I HN 0.288 nan 8.210 nan 0.000 0.409 176 A N 0.800 123.591 122.820 -0.048 0.000 1.877 176 A HA -0.230 3.933 4.320 -0.262 0.000 0.216 176 A C 2.328 179.911 177.584 -0.002 0.000 1.186 176 A CA 1.705 53.724 52.037 -0.030 0.000 0.620 176 A CB -0.470 18.511 19.000 -0.032 0.000 0.822 176 A HN 0.312 nan 8.150 nan 0.000 0.443 177 K N -0.482 119.918 120.400 0.001 0.000 2.097 177 K HA -0.011 4.152 4.320 -0.262 0.000 0.205 177 K C 2.280 178.917 176.600 0.062 0.000 1.050 177 K CA 0.941 57.239 56.287 0.018 0.000 0.938 177 K CB -0.279 32.217 32.500 -0.007 0.000 0.718 177 K HN 0.451 nan 8.250 nan 0.000 0.442 178 A N 1.482 124.334 122.820 0.054 0.000 1.902 178 A HA -0.131 4.032 4.320 -0.262 0.000 0.217 178 A C 2.343 179.992 177.584 0.108 0.000 1.181 178 A CA 1.866 53.966 52.037 0.105 0.000 0.623 178 A CB -0.616 18.414 19.000 0.050 0.000 0.818 178 A HN 0.333 nan 8.150 nan 0.000 0.443 179 A N -1.009 121.838 122.820 0.046 0.000 1.873 179 A HA -0.073 4.090 4.320 -0.262 0.000 0.215 179 A C 2.303 179.902 177.584 0.025 0.000 1.186 179 A CA 2.249 54.297 52.037 0.019 0.000 0.616 179 A CB -1.313 17.686 19.000 -0.001 0.000 0.823 179 A HN 0.417 nan 8.150 nan 0.000 0.442 180 T N -0.652 113.931 114.554 0.048 0.000 2.788 180 T HA -0.131 4.062 4.350 -0.262 0.000 0.268 180 T C 1.599 176.359 174.700 0.100 0.000 1.044 180 T CA 1.573 63.705 62.100 0.053 0.000 1.139 180 T CB -0.363 68.538 68.868 0.055 0.000 0.867 180 T HN 0.458 nan 8.240 nan 0.000 0.454 181 F N 2.344 122.277 119.950 -0.028 0.000 2.146 181 F HA 0.127 4.497 4.527 -0.262 0.000 0.298 181 F C 2.432 178.213 175.800 -0.031 0.000 1.096 181 F CA 0.566 58.549 58.000 -0.027 0.000 1.275 181 F CB -0.975 38.009 39.000 -0.026 0.000 1.008 181 F HN 0.142 nan 8.300 nan 0.000 0.480 182 A N 0.548 123.266 122.820 -0.169 0.000 1.908 182 A HA -0.105 4.058 4.320 -0.262 0.000 0.218 182 A C 2.462 179.905 177.584 -0.234 0.000 1.181 182 A CA 2.163 54.042 52.037 -0.263 0.000 0.627 182 A CB -1.595 17.333 19.000 -0.120 0.000 0.818 182 A HN 0.502 nan 8.150 nan 0.000 0.445 183 A N 0.218 122.953 122.820 -0.142 0.000 1.898 183 A HA -0.064 4.099 4.320 -0.262 0.000 0.216 183 A C 2.493 180.001 177.584 -0.126 0.000 1.181 183 A CA 2.233 54.197 52.037 -0.121 0.000 0.620 183 A CB -1.032 17.926 19.000 -0.069 0.000 0.819 183 A HN 1.091 nan 8.150 nan 0.000 0.442 184 S N -0.462 115.169 115.700 -0.115 0.000 2.400 184 S HA -0.112 4.201 4.470 -0.262 0.000 0.232 184 S C 1.351 175.864 174.600 -0.146 0.000 1.025 184 S CA 1.551 59.697 58.200 -0.090 0.000 0.993 184 S CB -0.434 62.755 63.200 -0.019 0.000 0.808 184 S HN 0.213 nan 8.310 nan 0.000 0.478 185 L N 1.636 122.706 121.223 -0.255 0.000 2.599 185 L HA 0.379 4.562 4.340 -0.262 0.000 0.230 185 L C 1.925 178.688 176.870 -0.179 0.000 1.141 185 L CA 0.725 55.416 54.840 -0.248 0.000 0.877 185 L CB -1.011 40.820 42.059 -0.380 0.000 1.009 185 L HN 0.636 nan 8.230 nan 0.000 0.447 186 G N -0.935 107.769 108.800 -0.160 0.000 2.157 186 G HA2 -0.256 3.548 3.960 -0.262 0.000 0.248 186 G HA3 -0.256 3.548 3.960 -0.262 0.000 0.248 186 G C 0.315 175.108 174.900 -0.179 0.000 0.979 186 G CA 0.027 45.041 45.100 -0.144 0.000 0.650 186 G HN 0.269 nan 8.290 nan 0.000 0.529 187 L N 0.258 121.361 121.223 -0.199 0.000 2.375 187 L HA 0.496 4.679 4.340 -0.262 0.000 0.271 187 L C 0.855 177.553 176.870 -0.286 0.000 1.107 187 L CA -0.596 54.106 54.840 -0.230 0.000 0.806 187 L CB 1.023 42.971 42.059 -0.185 0.000 1.146 187 L HN 0.016 nan 8.230 nan 0.000 0.447 188 K N 1.655 121.766 120.400 -0.481 0.000 2.143 188 K HA 0.510 4.673 4.320 -0.262 0.000 0.272 188 K C -0.910 175.525 176.600 -0.274 0.000 1.001 188 K CA -0.503 55.442 56.287 -0.571 0.000 0.915 188 K CB 2.172 33.843 32.500 -1.381 0.000 1.047 188 K HN 0.348 nan 8.250 nan 0.000 0.458 189 V N 2.817 122.694 119.914 -0.062 0.000 2.483 189 V HA 0.434 4.397 4.120 -0.262 0.000 0.297 189 V C -1.177 175.001 176.094 0.139 0.000 1.027 189 V CA -0.678 61.654 62.300 0.053 0.000 0.855 189 V CB 1.387 33.209 31.823 -0.000 0.000 0.995 189 V HN 0.686 nan 8.190 nan 0.000 0.424 190 N N 4.034 122.830 118.700 0.159 0.000 2.502 190 N HA 0.967 5.550 4.740 -0.262 0.000 0.280 190 N C -0.109 175.449 175.510 0.080 0.000 1.223 190 N CA 0.183 53.310 53.050 0.128 0.000 0.966 190 N CB 2.030 40.580 38.487 0.104 0.000 1.203 190 N HN 1.154 nan 8.380 nan 0.000 0.565 191 A N -1.439 121.427 122.820 0.078 0.000 2.534 191 A HA 0.919 5.082 4.320 -0.262 0.000 0.300 191 A C -0.393 177.268 177.584 0.129 0.000 1.223 191 A CA -0.011 52.078 52.037 0.087 0.000 0.666 191 A CB 0.986 20.010 19.000 0.040 0.000 1.316 191 A HN 1.037 nan 8.150 nan 0.000 0.468 192 G N -1.594 107.304 108.800 0.164 0.000 2.381 192 G HA2 0.513 4.316 3.960 -0.262 0.000 0.672 192 G HA3 0.513 4.316 3.960 -0.262 0.000 0.672 192 G C -0.653 174.451 174.900 0.340 0.000 1.324 192 G CA 0.117 45.321 45.100 0.173 0.000 0.975 192 G HN 2.381 nan 8.290 nan 0.000 0.593 193 H N -1.100 118.048 119.070 0.130 0.000 3.882 193 H HA 0.049 4.450 4.556 -0.259 0.000 0.371 193 H C 1.364 176.815 175.328 0.205 0.000 1.035 193 H CA 2.230 58.372 56.048 0.156 0.000 1.160 193 H CB -1.099 28.803 29.762 0.233 0.000 1.385 193 H HN 2.840 nan 8.280 nan 0.000 0.379 194 G N 2.216 111.118 108.800 0.170 0.000 2.234 194 G HA2 -0.290 3.513 3.960 -0.262 0.000 0.235 194 G HA3 -0.290 3.513 3.960 -0.262 0.000 0.235 194 G C 0.555 175.544 174.900 0.149 0.000 0.997 194 G CA 0.153 45.362 45.100 0.182 0.000 0.623 194 G HN 0.485 nan 8.290 nan 0.000 0.514 195 L N 1.992 123.294 121.223 0.132 0.000 2.483 195 L HA 0.494 4.677 4.340 -0.262 0.000 0.276 195 L C 1.348 178.235 176.870 0.029 0.000 1.213 195 L CA 0.903 55.806 54.840 0.105 0.000 0.843 195 L CB 0.651 42.752 42.059 0.070 0.000 1.107 195 L HN 0.534 nan 8.230 nan 0.000 0.487 196 T N -2.151 112.421 114.554 0.031 0.000 2.858 196 T HA 0.328 4.521 4.350 -0.262 0.000 0.285 196 T C 0.722 175.370 174.700 -0.085 0.000 1.052 196 T CA -0.617 61.485 62.100 0.003 0.000 1.009 196 T CB 0.610 69.559 68.868 0.135 0.000 1.241 196 T HN 0.340 nan 8.240 nan 0.000 0.542 197 Y N -0.347 119.934 120.300 -0.031 0.000 2.483 197 Y HA 0.025 4.415 4.550 -0.266 0.000 0.291 197 Y C 2.309 178.040 175.900 -0.282 0.000 1.143 197 Y CA 1.392 59.394 58.100 -0.165 0.000 1.289 197 Y CB -0.570 37.742 38.460 -0.246 0.000 0.983 197 Y HN 0.777 nan 8.280 nan 0.000 0.556 198 H N -1.448 117.710 119.070 0.146 0.000 2.592 198 H HA 0.104 4.502 4.556 -0.263 0.000 0.265 198 H C 1.156 176.531 175.328 0.078 0.000 0.955 198 H CA 0.760 56.867 56.048 0.099 0.000 1.175 198 H CB 0.145 29.953 29.762 0.076 0.000 1.433 198 H HN 0.474 nan 8.280 nan 0.000 0.537 199 N N -0.404 118.393 118.700 0.161 0.000 2.160 199 N HA -0.010 4.574 4.740 -0.262 0.000 0.226 199 N C 0.929 176.575 175.510 0.225 0.000 1.256 199 N CA 0.156 53.322 53.050 0.194 0.000 0.890 199 N CB 0.462 39.017 38.487 0.112 0.000 1.116 199 N HN 0.048 nan 8.380 nan 0.000 0.517 200 V N 1.674 121.649 119.914 0.102 0.000 2.515 200 V HA -0.131 3.832 4.120 -0.262 0.000 0.250 200 V C 2.232 178.350 176.094 0.039 0.000 1.058 200 V CA 1.669 63.999 62.300 0.050 0.000 1.064 200 V CB -0.414 31.380 31.823 -0.048 0.000 0.675 200 V HN 0.214 nan 8.190 nan 0.000 0.461 201 K N 0.166 120.594 120.400 0.047 0.000 2.009 201 K HA -0.168 3.995 4.320 -0.262 0.000 0.210 201 K C 2.285 178.901 176.600 0.027 0.000 1.049 201 K CA 1.633 57.939 56.287 0.032 0.000 0.929 201 K CB -0.527 31.996 32.500 0.039 0.000 0.714 201 K HN 0.558 nan 8.250 nan 0.000 0.440 202 A N 1.492 124.345 122.820 0.055 0.000 1.940 202 A HA -0.182 3.981 4.320 -0.262 0.000 0.219 202 A C 2.024 179.571 177.584 -0.063 0.000 1.176 202 A CA 1.405 53.453 52.037 0.018 0.000 0.631 202 A CB -0.471 18.571 19.000 0.071 0.000 0.814 202 A HN 0.145 nan 8.150 nan 0.000 0.446 203 I N -0.362 120.151 120.570 -0.096 0.000 2.286 203 I HA -0.150 3.863 4.170 -0.262 0.000 0.245 203 I C 2.899 178.975 176.117 -0.067 0.000 1.104 203 I CA 1.297 62.514 61.300 -0.139 0.000 1.397 203 I CB -1.658 36.253 38.000 -0.148 0.000 1.072 203 I HN 0.349 nan 8.210 nan 0.000 0.417 204 A N 0.977 123.774 122.820 -0.038 0.000 1.972 204 A HA -0.074 4.090 4.320 -0.262 0.000 0.219 204 A C 2.503 180.072 177.584 -0.024 0.000 1.169 204 A CA 1.691 53.710 52.037 -0.029 0.000 0.635 204 A CB -0.616 18.369 19.000 -0.024 0.000 0.810 204 A HN 0.402 nan 8.150 nan 0.000 0.446 205 A N -0.279 122.528 122.820 -0.022 0.000 2.067 205 A HA 0.135 4.298 4.320 -0.262 0.000 0.219 205 A C 1.044 178.616 177.584 -0.019 0.000 1.158 205 A CA 0.288 52.316 52.037 -0.016 0.000 0.661 205 A CB -0.533 18.461 19.000 -0.009 0.000 0.801 205 A HN 0.476 nan 8.150 nan 0.000 0.452 206 I N 1.106 121.658 120.570 -0.030 0.000 2.671 206 I HA -0.006 4.007 4.170 -0.262 0.000 0.285 206 I C -1.427 174.681 176.117 -0.015 0.000 1.148 206 I CA -1.210 60.073 61.300 -0.028 0.000 1.386 206 I CB 0.948 38.923 38.000 -0.043 0.000 1.406 206 I HN 0.126 nan 8.210 nan 0.000 0.540 207 P HA -0.179 nan 4.420 nan 0.000 0.216 207 P C 0.945 178.247 177.300 0.004 0.000 1.150 207 P CA 1.240 64.339 63.100 -0.002 0.000 0.837 207 P CB 0.217 31.916 31.700 -0.001 0.000 0.786 208 E N -1.610 118.592 120.200 0.003 0.000 2.347 208 E HA -0.028 4.165 4.350 -0.262 0.000 0.196 208 E C 0.626 177.243 176.600 0.029 0.000 1.008 208 E CA 0.459 56.864 56.400 0.008 0.000 0.852 208 E CB -0.650 29.048 29.700 -0.004 0.000 0.783 208 E HN 0.185 nan 8.360 nan 0.000 0.505 209 M N 0.789 120.404 119.600 0.025 0.000 2.269 209 M HA -0.046 4.277 4.480 -0.262 0.000 0.350 209 M C 1.231 177.580 176.300 0.081 0.000 1.429 209 M CA 0.860 56.186 55.300 0.044 0.000 1.063 209 M CB 0.252 32.858 32.600 0.010 0.000 1.841 209 M HN 0.192 nan 8.290 nan 0.000 0.455 210 H N 2.139 121.225 119.070 0.027 0.000 2.379 210 H HA 0.279 4.677 4.556 -0.262 0.000 0.308 210 H C -0.307 175.044 175.328 0.038 0.000 1.047 210 H CA 0.712 56.792 56.048 0.053 0.000 1.371 210 H CB 0.987 30.823 29.762 0.125 0.000 1.449 210 H HN 0.738 nan 8.280 nan 0.000 0.564 211 E N 0.495 120.739 120.200 0.074 0.000 2.331 211 E HA 0.386 4.579 4.350 -0.262 0.000 0.275 211 E C -1.488 175.110 176.600 -0.004 0.000 0.895 211 E CA -0.607 55.768 56.400 -0.042 0.000 0.753 211 E CB 2.318 31.998 29.700 -0.034 0.000 1.216 211 E HN 0.220 nan 8.360 nan 0.000 0.434 212 L N 3.482 124.685 121.223 -0.034 0.000 2.305 212 L HA 0.488 4.671 4.340 -0.262 0.000 0.284 212 L C -0.588 176.263 176.870 -0.030 0.000 1.013 212 L CA -1.026 53.805 54.840 -0.015 0.000 0.819 212 L CB 1.354 43.397 42.059 -0.026 0.000 1.227 212 L HN 0.373 nan 8.230 nan 0.000 0.417 213 N N 5.334 124.030 118.700 -0.007 0.000 2.457 213 N HA 0.543 5.126 4.740 -0.262 0.000 0.250 213 N C -0.778 174.705 175.510 -0.044 0.000 0.982 213 N CA -0.144 52.888 53.050 -0.030 0.000 0.941 213 N CB 1.948 40.428 38.487 -0.012 0.000 1.120 213 N HN 0.465 nan 8.380 nan 0.000 0.505 214 I N 0.226 120.749 120.570 -0.080 0.000 2.465 214 I HA 0.454 4.467 4.170 -0.262 0.000 0.291 214 I C 1.069 177.109 176.117 -0.128 0.000 1.014 214 I CA -0.648 60.589 61.300 -0.105 0.000 1.093 214 I CB 2.251 40.181 38.000 -0.115 0.000 1.267 214 I HN 0.480 nan 8.210 nan 0.000 0.431 215 G N 2.088 110.792 108.800 -0.160 0.000 2.446 215 G HA2 -0.036 3.768 3.960 -0.262 0.000 0.200 215 G HA3 -0.036 3.768 3.960 -0.262 0.000 0.200 215 G C 1.142 175.948 174.900 -0.156 0.000 1.707 215 G CA 0.306 45.299 45.100 -0.178 0.000 0.697 215 G HN 0.635 nan 8.290 nan 0.000 0.675 216 H N 1.310 120.202 119.070 -0.297 0.000 2.292 216 H HA -0.138 4.249 4.556 -0.282 0.000 0.292 216 H C 2.687 178.006 175.328 -0.014 0.000 1.100 216 H CA 2.947 58.885 56.048 -0.182 0.000 1.238 216 H CB -0.353 29.348 29.762 -0.101 0.000 1.355 216 H HN 0.330 nan 8.280 nan 0.000 0.484 217 A N 0.196 122.975 122.820 -0.069 0.000 1.940 217 A HA -0.147 4.017 4.320 -0.262 0.000 0.219 217 A C 2.688 180.311 177.584 0.065 0.000 1.176 217 A CA 1.816 53.838 52.037 -0.025 0.000 0.631 217 A CB -0.830 18.184 19.000 0.023 0.000 0.814 217 A HN 0.539 nan 8.150 nan 0.000 0.446 218 I N -0.141 120.430 120.570 0.003 0.000 2.252 218 I HA -0.201 3.812 4.170 -0.262 0.000 0.245 218 I C 1.985 178.129 176.117 0.046 0.000 1.102 218 I CA 0.751 62.105 61.300 0.090 0.000 1.385 218 I CB -0.242 37.761 38.000 0.004 0.000 1.064 218 I HN 0.226 nan 8.210 nan 0.000 0.414 219 I N 0.945 121.494 120.570 -0.034 0.000 2.394 219 I HA -0.141 3.872 4.170 -0.262 0.000 0.251 219 I C 2.660 178.745 176.117 -0.053 0.000 1.136 219 I CA 1.498 62.785 61.300 -0.022 0.000 1.425 219 I CB -2.109 35.901 38.000 0.017 0.000 1.079 219 I HN 0.210 nan 8.210 nan 0.000 0.425 220 G N 0.554 109.260 108.800 -0.156 0.000 2.422 220 G HA2 -0.273 3.530 3.960 -0.262 0.000 0.218 220 G HA3 -0.273 3.530 3.960 -0.262 0.000 0.218 220 G C 1.892 176.761 174.900 -0.051 0.000 1.140 220 G CA 0.618 45.631 45.100 -0.144 0.000 0.775 220 G HN 0.244 nan 8.290 nan 0.000 0.545 221 R N 1.002 121.494 120.500 -0.013 0.000 2.093 221 R HA 0.262 4.445 4.340 -0.262 0.000 0.224 221 R C 2.701 178.975 176.300 -0.043 0.000 1.101 221 R CA 1.526 57.588 56.100 -0.062 0.000 0.979 221 R CB -0.803 29.412 30.300 -0.141 0.000 0.877 221 R HN 0.178 nan 8.270 nan 0.000 0.441 222 A N 0.479 123.296 122.820 -0.005 0.000 1.908 222 A HA -0.148 4.015 4.320 -0.262 0.000 0.218 222 A C 2.188 179.770 177.584 -0.004 0.000 1.181 222 A CA 1.994 54.032 52.037 0.001 0.000 0.627 222 A CB -1.099 17.913 19.000 0.019 0.000 0.818 222 A HN 0.310 nan 8.150 nan 0.000 0.445 223 V N -3.139 116.773 119.914 -0.004 0.000 2.688 223 V HA -0.241 3.722 4.120 -0.262 0.000 0.256 223 V C 2.109 178.198 176.094 -0.009 0.000 1.084 223 V CA 2.005 64.305 62.300 -0.000 0.000 1.103 223 V CB -0.906 30.920 31.823 0.005 0.000 0.688 223 V HN 0.432 nan 8.190 nan 0.000 0.480 224 M N 1.845 121.432 119.600 -0.021 0.000 2.276 224 M HA 0.060 4.383 4.480 -0.262 0.000 0.262 224 M C 2.349 178.631 176.300 -0.031 0.000 1.098 224 M CA 2.258 57.541 55.300 -0.028 0.000 1.167 224 M CB -1.383 31.192 32.600 -0.041 0.000 1.337 224 M HN 0.692 nan 8.290 nan 0.000 0.446 225 T N -2.105 112.425 114.554 -0.040 0.000 3.040 225 T HA 0.464 4.657 4.350 -0.262 0.000 0.250 225 T C 0.844 175.530 174.700 -0.023 0.000 1.058 225 T CA 0.466 62.542 62.100 -0.039 0.000 0.988 225 T CB 0.046 68.876 68.868 -0.063 0.000 0.993 225 T HN 0.595 nan 8.240 nan 0.000 0.519 226 G N 0.666 109.458 108.800 -0.013 0.000 2.712 226 G HA2 -0.111 3.692 3.960 -0.262 0.000 0.686 226 G HA3 -0.111 3.692 3.960 -0.262 0.000 0.686 226 G C 0.140 175.045 174.900 0.008 0.000 1.181 226 G CA -0.245 44.854 45.100 -0.001 0.000 0.762 226 G HN 0.294 nan 8.290 nan 0.000 0.641 227 L N 0.803 122.037 121.223 0.019 0.000 2.046 227 L HA -0.072 4.111 4.340 -0.262 0.000 0.208 227 L C 3.053 179.943 176.870 0.033 0.000 1.077 227 L CA 2.568 57.426 54.840 0.030 0.000 0.747 227 L CB -0.281 41.800 42.059 0.037 0.000 0.896 227 L HN 0.875 nan 8.230 nan 0.000 0.432 228 K N -0.123 120.293 120.400 0.028 0.000 2.020 228 K HA -0.252 3.911 4.320 -0.262 0.000 0.212 228 K C 1.620 178.236 176.600 0.027 0.000 1.050 228 K CA 2.193 58.496 56.287 0.027 0.000 0.929 228 K CB -0.064 32.448 32.500 0.021 0.000 0.714 228 K HN 0.324 nan 8.250 nan 0.000 0.443 229 D N 0.055 120.465 120.400 0.017 0.000 2.144 229 D HA -0.096 4.387 4.640 -0.262 0.000 0.200 229 D C 1.765 178.085 176.300 0.033 0.000 0.978 229 D CA 1.178 55.186 54.000 0.013 0.000 0.833 229 D CB -0.203 40.592 40.800 -0.009 0.000 0.961 229 D HN 0.362 nan 8.370 nan 0.000 0.470 230 A N 0.648 123.494 122.820 0.042 0.000 1.877 230 A HA -0.151 4.012 4.320 -0.262 0.000 0.216 230 A C 2.522 180.212 177.584 0.177 0.000 1.186 230 A CA 1.358 53.463 52.037 0.114 0.000 0.620 230 A CB -0.783 18.280 19.000 0.105 0.000 0.822 230 A HN 0.146 nan 8.150 nan 0.000 0.443 231 V N -0.194 119.777 119.914 0.094 0.000 2.307 231 V HA -0.219 3.744 4.120 -0.262 0.000 0.245 231 V C 3.060 179.187 176.094 0.056 0.000 1.045 231 V CA 1.898 64.234 62.300 0.061 0.000 1.024 231 V CB -1.271 30.572 31.823 0.034 0.000 0.651 231 V HN 0.620 nan 8.190 nan 0.000 0.449 232 A N -0.561 122.290 122.820 0.053 0.000 1.902 232 A HA -0.216 3.947 4.320 -0.262 0.000 0.217 232 A C 2.216 179.835 177.584 0.059 0.000 1.181 232 A CA 1.696 53.758 52.037 0.041 0.000 0.623 232 A CB -0.469 18.548 19.000 0.030 0.000 0.818 232 A HN 0.480 nan 8.150 nan 0.000 0.443 233 E N -0.968 119.291 120.200 0.098 0.000 2.085 233 E HA -0.215 3.978 4.350 -0.262 0.000 0.194 233 E C 1.908 178.612 176.600 0.173 0.000 0.994 233 E CA 1.609 58.094 56.400 0.142 0.000 0.801 233 E CB -0.401 29.398 29.700 0.165 0.000 0.743 233 E HN 0.596 nan 8.360 nan 0.000 0.453 234 M N 1.007 120.703 119.600 0.160 0.000 2.099 234 M HA -0.144 4.179 4.480 -0.262 0.000 0.262 234 M C 1.989 178.268 176.300 -0.035 0.000 1.067 234 M CA 1.638 56.911 55.300 -0.045 0.000 1.124 234 M CB -0.268 32.221 32.600 -0.185 0.000 1.353 234 M HN -0.171 nan 8.290 nan 0.000 0.410 235 K N -0.012 120.381 120.400 -0.012 0.000 2.063 235 K HA -0.162 4.001 4.320 -0.262 0.000 0.208 235 K C 2.226 178.821 176.600 -0.008 0.000 1.048 235 K CA 1.818 58.094 56.287 -0.017 0.000 0.928 235 K CB -0.489 32.006 32.500 -0.009 0.000 0.713 235 K HN 0.429 nan 8.250 nan 0.000 0.442 236 R N 0.037 120.543 120.500 0.010 0.000 2.081 236 R HA -0.080 4.103 4.340 -0.262 0.000 0.235 236 R C 2.232 178.537 176.300 0.008 0.000 1.131 236 R CA 1.591 57.698 56.100 0.011 0.000 0.960 236 R CB -0.335 29.978 30.300 0.021 0.000 0.856 236 R HN 0.227 nan 8.270 nan 0.000 0.436 237 L N 0.194 121.425 121.223 0.012 0.000 2.017 237 L HA -0.227 3.956 4.340 -0.262 0.000 0.208 237 L C 2.696 179.561 176.870 -0.008 0.000 1.073 237 L CA 1.583 56.427 54.840 0.006 0.000 0.745 237 L CB -0.362 41.700 42.059 0.005 0.000 0.894 237 L HN 0.306 nan 8.230 nan 0.000 0.432 238 M N -0.514 119.073 119.600 -0.022 0.000 2.080 238 M HA -0.253 4.070 4.480 -0.262 0.000 0.260 238 M C 2.207 178.496 176.300 -0.018 0.000 1.068 238 M CA 1.866 57.150 55.300 -0.027 0.000 1.109 238 M CB -0.384 32.192 32.600 -0.040 0.000 1.342 238 M HN 0.211 nan 8.290 nan 0.000 0.405 239 L N -0.886 120.328 121.223 -0.014 0.000 2.291 239 L HA -0.139 4.044 4.340 -0.262 0.000 0.214 239 L C 2.120 178.987 176.870 -0.005 0.000 1.120 239 L CA 0.884 55.718 54.840 -0.011 0.000 0.799 239 L CB -0.684 41.370 42.059 -0.009 0.000 0.925 239 L HN 0.356 nan 8.230 nan 0.000 0.446 240 E N 0.611 120.810 120.200 -0.001 0.000 2.047 240 E HA -0.193 4.000 4.350 -0.262 0.000 0.191 240 E C 2.376 178.978 176.600 0.003 0.000 0.987 240 E CA 1.214 57.616 56.400 0.003 0.000 0.799 240 E CB -0.098 29.606 29.700 0.008 0.000 0.752 240 E HN 0.460 nan 8.360 nan 0.000 0.449 241 A N 1.392 124.213 122.820 0.002 0.000 1.892 241 A HA -0.240 3.923 4.320 -0.262 0.000 0.218 241 A C 2.062 179.646 177.584 -0.001 0.000 1.188 241 A CA 1.458 53.496 52.037 0.002 0.000 0.631 241 A CB -0.442 18.558 19.000 -0.001 0.000 0.822 241 A HN 0.053 nan 8.150 nan 0.000 0.447 242 R N -0.099 120.398 120.500 -0.005 0.000 2.115 242 R HA -0.044 4.139 4.340 -0.262 0.000 0.230 242 R C 1.436 177.734 176.300 -0.002 0.000 1.111 242 R CA 0.848 56.944 56.100 -0.006 0.000 0.976 242 R CB -1.189 29.105 30.300 -0.010 0.000 0.870 242 R HN 0.510 nan 8.270 nan 0.000 0.445 243 G N 0.000 108.799 108.800 -0.001 0.000 5.446 243 G HA2 0.000 3.803 3.960 -0.262 0.000 0.244 243 G HA3 0.000 3.803 3.960 -0.262 0.000 0.244 243 G CA 0.000 45.101 45.100 0.001 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925