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 1vzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYLVKALAY DGKVRAYAAR TTDMVNEGQR RHGTWPTASA ALGRTMTASL DATA SEQUENCE MLGAMLKGDD KLTVKIEGGG PIGAIVADAN AKGEVRAYVS NPQVHFDLNA DATA SEQUENCE AGKLDVRRAV GTNGTLSVVK DLGLREFFTG QVEIVSGELG DDFTYYLVSS DATA SEQUENCE EQVPSSVGVG VLVNPDNTIL AAGGFIIQLM PGTDDETITK IEQRLSQVEP DATA SEQUENCE ISKLIQKGLT PEEILEEVLG EKPEILETMP VRFHCPCSKE RFETAILGLG DATA SEQUENCE KKEIQDMIEE DGQAEAVCHF CNEKYLFTKE ELEGLRDQTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.444 176.300 0.240 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 D N 2.161 122.663 120.400 0.170 0.000 2.382 2 D HA 0.487 5.126 4.640 -0.002 0.000 0.245 2 D C -0.837 175.632 176.300 0.282 0.000 1.120 2 D CA 0.966 55.055 54.000 0.148 0.000 0.890 2 D CB 0.491 41.350 40.800 0.097 0.000 1.201 2 D HN 0.460 nan 8.370 nan 0.000 0.433 3 Y N -0.736 119.583 120.300 0.032 0.000 2.779 3 Y HA 0.554 5.104 4.550 -0.001 0.000 0.340 3 Y C -2.093 173.830 175.900 0.039 0.000 1.252 3 Y CA -1.432 56.687 58.100 0.031 0.000 1.072 3 Y CB 0.971 39.446 38.460 0.025 0.000 1.343 3 Y HN 0.305 nan 8.280 nan 0.000 0.450 4 L N 2.964 124.294 121.223 0.179 0.000 2.388 4 L HA 0.915 5.254 4.340 -0.002 0.000 0.264 4 L C -1.265 175.716 176.870 0.185 0.000 0.998 4 L CA -1.122 53.769 54.840 0.086 0.000 0.817 4 L CB 2.158 44.273 42.059 0.093 0.000 1.338 4 L HN 0.897 nan 8.230 nan 0.000 0.414 5 V N 0.616 120.607 119.914 0.128 0.000 2.864 5 V HA 0.651 4.770 4.120 -0.002 0.000 0.314 5 V C -0.944 175.195 176.094 0.074 0.000 1.073 5 V CA -0.843 61.531 62.300 0.123 0.000 0.956 5 V CB 1.854 33.746 31.823 0.115 0.000 1.023 5 V HN 0.801 nan 8.190 nan 0.000 0.435 6 K N 2.322 122.726 120.400 0.006 0.000 2.221 6 K HA 0.912 5.231 4.320 -0.002 0.000 0.258 6 K C -0.522 175.971 176.600 -0.178 0.000 0.944 6 K CA -0.336 55.846 56.287 -0.174 0.000 0.823 6 K CB 2.152 34.600 32.500 -0.087 0.000 1.113 6 K HN 1.209 nan 8.250 nan 0.000 0.431 7 A N 2.904 125.554 122.820 -0.284 0.000 2.587 7 A HA 0.701 5.020 4.320 -0.002 0.000 0.293 7 A C -1.488 176.002 177.584 -0.157 0.000 1.087 7 A CA -0.790 51.149 52.037 -0.163 0.000 0.692 7 A CB 1.107 20.041 19.000 -0.109 0.000 1.291 7 A HN 0.599 nan 8.150 nan 0.000 0.407 8 L N 0.137 121.305 121.223 -0.091 0.000 2.303 8 L HA 0.938 5.277 4.340 -0.002 0.000 0.266 8 L C 0.359 177.204 176.870 -0.041 0.000 1.011 8 L CA -0.656 54.151 54.840 -0.055 0.000 0.818 8 L CB 2.095 44.131 42.059 -0.038 0.000 1.326 8 L HN 1.058 nan 8.230 nan 0.000 0.435 9 A N -0.418 122.403 122.820 0.003 0.000 2.588 9 A HA 0.633 4.952 4.320 -0.002 0.000 0.290 9 A C -1.471 176.164 177.584 0.085 0.000 1.136 9 A CA -0.542 51.478 52.037 -0.028 0.000 0.681 9 A CB 0.523 19.505 19.000 -0.031 0.000 1.282 9 A HN 0.643 nan 8.150 nan 0.000 0.421 10 Y N 0.203 120.491 120.300 -0.020 0.000 3.001 10 Y HA -0.180 4.370 4.550 -0.001 0.000 0.199 10 Y C 0.622 176.515 175.900 -0.012 0.000 1.320 10 Y CA 1.849 59.940 58.100 -0.014 0.000 0.974 10 Y CB -1.345 37.108 38.460 -0.012 0.000 1.291 10 Y HN 1.053 nan 8.280 nan 0.000 0.465 11 D N -0.136 120.295 120.400 0.051 0.000 2.723 11 D HA -0.159 4.480 4.640 -0.002 0.000 0.236 11 D C 1.179 177.505 176.300 0.042 0.000 1.138 11 D CA 2.514 56.536 54.000 0.036 0.000 0.676 11 D CB -1.115 39.712 40.800 0.045 0.000 1.069 11 D HN 1.380 nan 8.370 nan 0.000 0.430 12 G N -0.235 108.588 108.800 0.038 0.000 2.189 12 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.267 12 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.267 12 G C 1.239 176.167 174.900 0.047 0.000 0.975 12 G CA 0.785 45.904 45.100 0.032 0.000 0.644 12 G HN 0.451 nan 8.290 nan 0.000 0.537 13 K N -0.402 120.042 120.400 0.074 0.000 2.366 13 K HA 0.273 4.592 4.320 -0.002 0.000 0.198 13 K C 1.060 177.699 176.600 0.064 0.000 1.044 13 K CA 0.562 56.886 56.287 0.062 0.000 0.973 13 K CB 0.305 32.840 32.500 0.058 0.000 0.767 13 K HN 0.413 nan 8.250 nan 0.000 0.475 14 V N 1.927 121.901 119.914 0.099 0.000 2.417 14 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 14 V C -0.062 176.064 176.094 0.054 0.000 1.024 14 V CA -0.979 61.377 62.300 0.093 0.000 0.861 14 V CB 1.956 33.881 31.823 0.170 0.000 0.985 14 V HN 0.048 nan 8.190 nan 0.000 0.436 15 R N 3.390 123.916 120.500 0.042 0.000 2.393 15 R HA 0.824 5.163 4.340 -0.002 0.000 0.310 15 R C -0.671 175.622 176.300 -0.011 0.000 0.968 15 R CA -0.202 55.894 56.100 -0.007 0.000 0.867 15 R CB 1.613 31.930 30.300 0.028 0.000 1.124 15 R HN 0.852 nan 8.270 nan 0.000 0.450 16 A N 3.682 126.403 122.820 -0.165 0.000 2.556 16 A HA 0.667 4.986 4.320 -0.002 0.000 0.294 16 A C -1.929 175.427 177.584 -0.380 0.000 1.091 16 A CA -0.615 51.360 52.037 -0.103 0.000 0.704 16 A CB 1.267 20.259 19.000 -0.014 0.000 1.300 16 A HN 0.712 nan 8.150 nan 0.000 0.406 17 Y N -0.637 119.717 120.300 0.090 0.000 2.524 17 Y HA 0.734 5.283 4.550 -0.002 0.000 0.347 17 Y C 0.252 176.211 175.900 0.098 0.000 1.005 17 Y CA -0.284 57.859 58.100 0.072 0.000 1.025 17 Y CB 2.655 41.145 38.460 0.049 0.000 1.275 17 Y HN 1.128 nan 8.280 nan 0.000 0.460 18 A N 1.267 124.206 122.820 0.198 0.000 2.574 18 A HA 0.964 5.283 4.320 -0.002 0.000 0.297 18 A C -1.743 175.861 177.584 0.034 0.000 1.062 18 A CA -0.280 51.836 52.037 0.132 0.000 0.686 18 A CB 1.387 20.450 19.000 0.105 0.000 1.285 18 A HN 1.202 nan 8.150 nan 0.000 0.403 19 A N 0.912 123.726 122.820 -0.010 0.000 2.572 19 A HA 0.858 5.177 4.320 -0.002 0.000 0.295 19 A C -0.673 176.842 177.584 -0.116 0.000 1.072 19 A CA -0.571 51.411 52.037 -0.092 0.000 0.691 19 A CB 1.358 20.334 19.000 -0.040 0.000 1.291 19 A HN 1.122 nan 8.150 nan 0.000 0.404 20 R N 0.881 121.268 120.500 -0.189 0.000 2.343 20 R HA 0.567 4.906 4.340 -0.002 0.000 0.320 20 R C -0.002 176.265 176.300 -0.055 0.000 0.956 20 R CA 0.396 56.424 56.100 -0.119 0.000 0.836 20 R CB 0.936 31.135 30.300 -0.168 0.000 1.151 20 R HN 0.835 nan 8.270 nan 0.000 0.450 21 T N -0.834 113.711 114.554 -0.016 0.000 3.231 21 T HA 0.078 4.427 4.350 -0.002 0.000 0.292 21 T C 1.065 175.785 174.700 0.034 0.000 1.001 21 T CA -0.176 61.934 62.100 0.016 0.000 0.920 21 T CB 0.642 69.518 68.868 0.012 0.000 1.140 21 T HN 0.475 nan 8.240 nan 0.000 0.525 22 T N 2.801 117.371 114.554 0.026 0.000 2.620 22 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 22 T C 1.487 176.211 174.700 0.040 0.000 1.044 22 T CA 2.240 64.359 62.100 0.031 0.000 1.161 22 T CB -0.507 68.377 68.868 0.027 0.000 0.862 22 T HN 0.406 nan 8.240 nan 0.000 0.438 23 D N 1.141 121.569 120.400 0.047 0.000 2.117 23 D HA -0.044 4.595 4.640 -0.002 0.000 0.198 23 D C 2.244 178.584 176.300 0.066 0.000 0.982 23 D CA 1.060 55.090 54.000 0.050 0.000 0.828 23 D CB -0.416 40.417 40.800 0.055 0.000 0.967 23 D HN 0.582 nan 8.370 nan 0.000 0.464 24 M N -0.621 119.037 119.600 0.096 0.000 2.200 24 M HA -0.035 4.444 4.480 -0.002 0.000 0.265 24 M C 1.989 178.386 176.300 0.161 0.000 1.066 24 M CA 1.088 56.484 55.300 0.159 0.000 1.127 24 M CB -0.469 32.242 32.600 0.185 0.000 1.379 24 M HN -0.204 nan 8.290 nan 0.000 0.420 25 V N 1.702 121.684 119.914 0.112 0.000 2.427 25 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 25 V C 2.466 178.595 176.094 0.058 0.000 1.051 25 V CA 1.945 64.306 62.300 0.101 0.000 1.048 25 V CB -1.205 30.662 31.823 0.073 0.000 0.666 25 V HN 0.641 nan 8.190 nan 0.000 0.456 26 N N 0.205 118.925 118.700 0.034 0.000 2.120 26 N HA -0.249 4.490 4.740 -0.002 0.000 0.188 26 N C 2.019 177.504 175.510 -0.041 0.000 1.024 26 N CA 1.800 54.853 53.050 0.004 0.000 0.852 26 N CB 0.099 38.588 38.487 0.004 0.000 1.003 26 N HN 0.693 nan 8.380 nan 0.000 0.424 27 E N -0.177 119.982 120.200 -0.068 0.000 2.077 27 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 27 E C 1.928 178.297 176.600 -0.385 0.000 0.989 27 E CA 1.375 57.646 56.400 -0.215 0.000 0.800 27 E CB -0.365 29.198 29.700 -0.228 0.000 0.746 27 E HN 0.411 nan 8.360 nan 0.000 0.452 28 G N 0.926 109.564 108.800 -0.269 0.000 2.418 28 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.217 28 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.217 28 G C 1.560 176.469 174.900 0.016 0.000 1.158 28 G CA 0.774 45.801 45.100 -0.121 0.000 0.771 28 G HN 0.230 nan 8.290 nan 0.000 0.545 29 Q N 0.661 120.474 119.800 0.021 0.000 2.096 29 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 29 Q C 2.589 178.591 176.000 0.004 0.000 0.982 29 Q CA 1.296 57.125 55.803 0.042 0.000 0.850 29 Q CB -0.393 28.366 28.738 0.037 0.000 0.901 29 Q HN 0.460 nan 8.270 nan 0.000 0.422 30 R N -0.339 120.124 120.500 -0.062 0.000 2.092 30 R HA -0.011 4.328 4.340 -0.002 0.000 0.231 30 R C 2.545 178.766 176.300 -0.131 0.000 1.119 30 R CA 1.062 57.112 56.100 -0.084 0.000 0.970 30 R CB -0.004 30.233 30.300 -0.104 0.000 0.864 30 R HN 0.229 nan 8.270 nan 0.000 0.440 31 R N -0.763 119.592 120.500 -0.241 0.000 2.066 31 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 31 R C 1.909 178.025 176.300 -0.307 0.000 1.131 31 R CA 1.177 57.063 56.100 -0.358 0.000 0.955 31 R CB -0.167 29.768 30.300 -0.608 0.000 0.851 31 R HN 0.367 nan 8.270 nan 0.000 0.432 32 H N -1.125 117.915 119.070 -0.049 0.000 2.563 32 H HA 0.142 4.698 4.556 -0.001 0.000 0.264 32 H C 0.938 176.254 175.328 -0.020 0.000 0.957 32 H CA 0.882 56.923 56.048 -0.012 0.000 1.173 32 H CB 0.627 30.409 29.762 0.033 0.000 1.420 32 H HN 0.459 nan 8.280 nan 0.000 0.551 33 G N 2.663 111.511 108.800 0.079 0.000 2.295 33 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.287 33 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.287 33 G C 0.518 175.474 174.900 0.093 0.000 1.055 33 G CA 0.541 45.687 45.100 0.077 0.000 0.922 33 G HN 0.521 nan 8.290 nan 0.000 0.503 34 T N -1.879 112.738 114.554 0.105 0.000 2.940 34 T HA 0.363 4.712 4.350 -0.002 0.000 0.309 34 T C 0.586 175.428 174.700 0.237 0.000 1.056 34 T CA -0.227 61.930 62.100 0.094 0.000 1.137 34 T CB 1.382 70.302 68.868 0.088 0.000 0.976 34 T HN 0.336 nan 8.240 nan 0.000 0.547 35 W N 2.384 123.644 121.300 -0.068 0.000 2.183 35 W HA 0.355 5.014 4.660 -0.002 0.000 0.348 35 W C -1.695 174.710 176.519 -0.190 0.000 1.257 35 W CA -2.274 54.979 57.345 -0.155 0.000 1.324 35 W CB -0.409 28.953 29.460 -0.162 0.000 1.144 35 W HN 0.499 nan 8.180 nan 0.000 0.622 36 P HA -0.193 nan 4.420 nan 0.000 0.214 36 P C 1.507 178.848 177.300 0.068 0.000 1.163 36 P CA 3.039 66.063 63.100 -0.126 0.000 0.889 36 P CB -0.024 31.497 31.700 -0.298 0.000 0.790 37 T N -0.663 114.032 114.554 0.236 0.000 2.720 37 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 37 T C 1.884 176.701 174.700 0.196 0.000 1.037 37 T CA 1.729 64.010 62.100 0.302 0.000 1.144 37 T CB -0.952 68.184 68.868 0.447 0.000 0.864 37 T HN 0.087 nan 8.240 nan 0.000 0.444 38 A N 1.092 124.007 122.820 0.157 0.000 1.968 38 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 38 A C 2.591 180.226 177.584 0.086 0.000 1.169 38 A CA 1.538 53.636 52.037 0.103 0.000 0.638 38 A CB -0.662 18.374 19.000 0.059 0.000 0.812 38 A HN 0.423 nan 8.150 nan 0.000 0.446 39 S N -0.012 115.742 115.700 0.089 0.000 2.382 39 S HA -0.041 4.428 4.470 -0.002 0.000 0.228 39 S C 2.276 176.922 174.600 0.076 0.000 1.027 39 S CA 1.146 59.393 58.200 0.078 0.000 0.991 39 S CB -0.370 62.870 63.200 0.066 0.000 0.823 39 S HN 0.777 nan 8.310 nan 0.000 0.469 40 A N 1.534 124.404 122.820 0.084 0.000 1.873 40 A HA 0.176 4.495 4.320 -0.002 0.000 0.215 40 A C 2.352 179.982 177.584 0.078 0.000 1.186 40 A CA 1.611 53.696 52.037 0.079 0.000 0.616 40 A CB -1.076 17.978 19.000 0.091 0.000 0.823 40 A HN 0.502 nan 8.150 nan 0.000 0.442 41 A N -0.415 122.458 122.820 0.089 0.000 1.873 41 A HA -0.015 4.304 4.320 -0.002 0.000 0.215 41 A C 2.141 179.766 177.584 0.068 0.000 1.186 41 A CA 1.714 53.800 52.037 0.081 0.000 0.616 41 A CB -0.708 18.342 19.000 0.083 0.000 0.823 41 A HN 0.714 nan 8.150 nan 0.000 0.442 42 L N 0.144 121.403 121.223 0.060 0.000 2.012 42 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 42 L C 2.325 179.237 176.870 0.070 0.000 1.073 42 L CA 2.547 57.421 54.840 0.058 0.000 0.748 42 L CB -0.991 41.108 42.059 0.067 0.000 0.891 42 L HN 0.292 nan 8.230 nan 0.000 0.431 43 G N -1.384 107.457 108.800 0.067 0.000 2.430 43 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.216 43 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.216 43 G C 1.713 176.626 174.900 0.022 0.000 1.146 43 G CA 0.426 45.560 45.100 0.056 0.000 0.793 43 G HN 0.360 nan 8.290 nan 0.000 0.537 44 R N -0.088 120.426 120.500 0.024 0.000 2.081 44 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 44 R C 2.772 179.047 176.300 -0.041 0.000 1.131 44 R CA 1.755 57.853 56.100 -0.003 0.000 0.960 44 R CB -0.604 29.720 30.300 0.041 0.000 0.856 44 R HN 0.259 nan 8.270 nan 0.000 0.436 45 T N 1.150 115.724 114.554 0.034 0.000 2.737 45 T HA -0.115 4.234 4.350 -0.002 0.000 0.265 45 T C 1.893 176.561 174.700 -0.052 0.000 1.038 45 T CA 1.319 63.458 62.100 0.064 0.000 1.144 45 T CB -0.098 68.844 68.868 0.124 0.000 0.866 45 T HN 0.161 nan 8.240 nan 0.000 0.434 46 M N 0.890 120.485 119.600 -0.010 0.000 2.082 46 M HA -0.141 4.338 4.480 -0.002 0.000 0.258 46 M C 2.555 178.809 176.300 -0.077 0.000 1.069 46 M CA 1.592 56.886 55.300 -0.011 0.000 1.102 46 M CB -0.769 31.869 32.600 0.062 0.000 1.336 46 M HN 0.220 nan 8.290 nan 0.000 0.404 47 T N 0.434 114.928 114.554 -0.101 0.000 2.812 47 T HA -0.031 4.318 4.350 -0.002 0.000 0.264 47 T C 1.907 176.466 174.700 -0.236 0.000 1.042 47 T CA 1.398 63.421 62.100 -0.129 0.000 1.140 47 T CB -0.360 68.445 68.868 -0.105 0.000 0.870 47 T HN 0.487 nan 8.240 nan 0.000 0.445 48 A N 1.543 124.117 122.820 -0.410 0.000 1.908 48 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 48 A C 2.611 179.859 177.584 -0.560 0.000 1.181 48 A CA 2.060 53.669 52.037 -0.714 0.000 0.627 48 A CB -0.953 17.026 19.000 -1.701 0.000 0.818 48 A HN 0.439 nan 8.150 nan 0.000 0.445 49 S N -0.531 114.928 115.700 -0.401 0.000 2.356 49 S HA -0.155 4.314 4.470 -0.002 0.000 0.223 49 S C 1.882 176.392 174.600 -0.150 0.000 1.032 49 S CA 1.429 59.511 58.200 -0.196 0.000 1.005 49 S CB -0.513 62.638 63.200 -0.082 0.000 0.867 49 S HN 0.531 nan 8.310 nan 0.000 0.449 50 L N 1.668 122.810 121.223 -0.135 0.000 2.013 50 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 50 L C 2.180 178.977 176.870 -0.122 0.000 1.073 50 L CA 1.874 56.655 54.840 -0.098 0.000 0.753 50 L CB -0.512 41.506 42.059 -0.069 0.000 0.890 50 L HN 0.306 nan 8.230 nan 0.000 0.432 51 M N -1.456 118.046 119.600 -0.164 0.000 2.175 51 M HA -0.189 4.290 4.480 -0.002 0.000 0.264 51 M C 2.220 178.322 176.300 -0.329 0.000 1.063 51 M CA 1.569 56.742 55.300 -0.212 0.000 1.119 51 M CB -0.440 32.054 32.600 -0.177 0.000 1.377 51 M HN 0.296 nan 8.290 nan 0.000 0.415 52 L N -0.266 120.808 121.223 -0.249 0.000 2.042 52 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 52 L C 2.719 179.483 176.870 -0.176 0.000 1.076 52 L CA 1.429 56.150 54.840 -0.198 0.000 0.749 52 L CB -1.448 40.552 42.059 -0.099 0.000 0.893 52 L HN 0.416 nan 8.230 nan 0.000 0.432 53 G N -0.233 108.484 108.800 -0.138 0.000 2.442 53 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.219 53 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.219 53 G C 1.710 176.553 174.900 -0.095 0.000 1.141 53 G CA 0.796 45.836 45.100 -0.099 0.000 0.763 53 G HN 0.486 nan 8.290 nan 0.000 0.554 54 A N 0.225 122.973 122.820 -0.120 0.000 2.125 54 A HA 0.152 4.471 4.320 -0.002 0.000 0.219 54 A C 2.304 179.854 177.584 -0.057 0.000 1.156 54 A CA 1.347 53.347 52.037 -0.061 0.000 0.671 54 A CB -0.301 18.701 19.000 0.003 0.000 0.794 54 A HN 0.424 nan 8.150 nan 0.000 0.459 55 M N -0.481 119.004 119.600 -0.191 0.000 2.558 55 M HA 0.162 4.641 4.480 -0.002 0.000 0.255 55 M C 0.126 176.399 176.300 -0.044 0.000 1.113 55 M CA 0.328 55.565 55.300 -0.105 0.000 1.097 55 M CB -0.156 32.330 32.600 -0.190 0.000 1.426 55 M HN 0.267 nan 8.290 nan 0.000 0.488 56 L N 0.681 121.869 121.223 -0.058 0.000 2.468 56 L HA 0.308 4.647 4.340 -0.002 0.000 0.254 56 L C 0.133 176.990 176.870 -0.021 0.000 1.171 56 L CA -0.532 54.279 54.840 -0.049 0.000 0.809 56 L CB 0.582 42.607 42.059 -0.057 0.000 1.155 56 L HN 0.087 nan 8.230 nan 0.000 0.473 57 K N -0.850 119.536 120.400 -0.024 0.000 2.444 57 K HA 0.821 5.140 4.320 -0.002 0.000 0.252 57 K C 0.162 176.751 176.600 -0.019 0.000 0.993 57 K CA -0.270 56.009 56.287 -0.013 0.000 0.847 57 K CB 1.639 34.134 32.500 -0.008 0.000 1.340 57 K HN 0.643 nan 8.250 nan 0.000 0.446 58 G N 1.216 110.008 108.800 -0.014 0.000 2.583 58 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.292 58 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.292 58 G C -0.173 174.715 174.900 -0.019 0.000 1.203 58 G CA 0.523 45.613 45.100 -0.016 0.000 0.987 58 G HN 0.774 nan 8.290 nan 0.000 0.554 59 D N 2.201 122.588 120.400 -0.023 0.000 2.325 59 D HA 0.204 4.843 4.640 -0.002 0.000 0.225 59 D C 0.412 176.695 176.300 -0.028 0.000 1.096 59 D CA 0.329 54.315 54.000 -0.023 0.000 0.844 59 D CB -0.107 40.680 40.800 -0.023 0.000 0.925 59 D HN 0.336 nan 8.370 nan 0.000 0.513 60 D N 1.614 121.994 120.400 -0.032 0.000 2.360 60 D HA 0.214 4.853 4.640 -0.002 0.000 0.242 60 D C 0.935 177.216 176.300 -0.032 0.000 1.184 60 D CA 0.310 54.288 54.000 -0.037 0.000 0.930 60 D CB 1.082 41.855 40.800 -0.045 0.000 1.161 60 D HN 0.128 nan 8.370 nan 0.000 0.447 61 K N -1.119 119.265 120.400 -0.026 0.000 2.615 61 K HA 0.637 4.956 4.320 -0.002 0.000 0.291 61 K C -1.704 174.893 176.600 -0.005 0.000 1.017 61 K CA -0.959 55.315 56.287 -0.022 0.000 0.882 61 K CB 1.193 33.680 32.500 -0.022 0.000 1.522 61 K HN 0.304 nan 8.250 nan 0.000 0.412 62 L N -2.510 118.711 121.223 -0.003 0.000 2.479 62 L HA 0.733 5.072 4.340 -0.002 0.000 0.255 62 L C -1.305 175.583 176.870 0.030 0.000 1.026 62 L CA -0.406 54.447 54.840 0.023 0.000 0.842 62 L CB 1.991 44.058 42.059 0.013 0.000 1.444 62 L HN 0.697 nan 8.230 nan 0.000 0.409 63 T N 0.807 115.395 114.554 0.057 0.000 2.881 63 T HA 0.689 5.038 4.350 -0.002 0.000 0.291 63 T C -0.827 173.907 174.700 0.057 0.000 0.990 63 T CA -0.433 61.713 62.100 0.077 0.000 0.976 63 T CB 1.633 70.570 68.868 0.115 0.000 0.970 63 T HN 0.548 nan 8.240 nan 0.000 0.438 64 V N 3.861 123.805 119.914 0.051 0.000 2.439 64 V HA 0.576 4.695 4.120 -0.002 0.000 0.282 64 V C 0.116 176.216 176.094 0.009 0.000 1.039 64 V CA -0.695 61.619 62.300 0.024 0.000 0.913 64 V CB 1.531 33.406 31.823 0.088 0.000 0.983 64 V HN 0.748 nan 8.190 nan 0.000 0.460 65 K N 5.108 125.491 120.400 -0.029 0.000 2.507 65 K HA 0.647 4.966 4.320 -0.002 0.000 0.252 65 K C -1.504 175.051 176.600 -0.075 0.000 0.943 65 K CA -0.546 55.711 56.287 -0.050 0.000 0.808 65 K CB 1.445 33.927 32.500 -0.029 0.000 1.142 65 K HN 0.643 nan 8.250 nan 0.000 0.426 66 I N 3.592 124.112 120.570 -0.083 0.000 2.354 66 I HA 0.256 4.425 4.170 -0.002 0.000 0.292 66 I C -0.411 175.666 176.117 -0.066 0.000 0.989 66 I CA -0.450 60.799 61.300 -0.084 0.000 1.188 66 I CB 1.765 39.718 38.000 -0.079 0.000 1.342 66 I HN 0.595 nan 8.210 nan 0.000 0.457 67 E N 4.870 125.039 120.200 -0.053 0.000 2.914 67 E HA 0.225 4.574 4.350 -0.002 0.000 0.246 67 E C 0.501 177.084 176.600 -0.029 0.000 1.146 67 E CA -0.192 56.186 56.400 -0.038 0.000 0.803 67 E CB 1.605 31.286 29.700 -0.031 0.000 1.409 67 E HN 0.898 nan 8.360 nan 0.000 0.392 68 G N 0.336 109.120 108.800 -0.026 0.000 3.042 68 G HA2 0.242 4.201 3.960 -0.002 0.000 0.212 68 G HA3 0.242 4.201 3.960 -0.002 0.000 0.212 68 G C 1.053 175.944 174.900 -0.015 0.000 1.166 68 G CA 0.321 45.408 45.100 -0.022 0.000 0.767 68 G HN 0.655 nan 8.290 nan 0.000 0.546 69 G N -1.123 107.671 108.800 -0.010 0.000 2.175 69 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.244 69 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.244 69 G C 0.810 175.714 174.900 0.006 0.000 0.982 69 G CA 0.260 45.357 45.100 -0.004 0.000 0.641 69 G HN 1.028 nan 8.290 nan 0.000 0.527 70 G N 0.076 108.883 108.800 0.013 0.000 2.616 70 G HA2 0.550 4.509 3.960 -0.002 0.000 0.268 70 G HA3 0.550 4.509 3.960 -0.002 0.000 0.268 70 G C -0.529 174.409 174.900 0.064 0.000 1.213 70 G CA -0.234 44.889 45.100 0.037 0.000 0.926 70 G HN 0.075 nan 8.290 nan 0.000 0.523 71 P HA -0.102 nan 4.420 nan 0.000 0.219 71 P C 1.811 179.148 177.300 0.063 0.000 1.146 71 P CA 0.456 63.624 63.100 0.112 0.000 0.808 71 P CB 0.167 31.998 31.700 0.220 0.000 0.779 72 I N -2.246 118.369 120.570 0.075 0.000 2.700 72 I HA -0.118 4.051 4.170 -0.002 0.000 0.261 72 I C 1.407 177.524 176.117 -0.000 0.000 1.219 72 I CA 1.087 62.403 61.300 0.027 0.000 1.463 72 I CB -0.728 37.298 38.000 0.044 0.000 1.092 72 I HN 0.098 nan 8.210 nan 0.000 0.452 73 G N 0.458 109.262 108.800 0.006 0.000 2.536 73 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.277 73 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.277 73 G C 0.087 174.973 174.900 -0.023 0.000 1.155 73 G CA -0.019 45.077 45.100 -0.005 0.000 0.960 73 G HN 0.815 nan 8.290 nan 0.000 0.544 74 A N -0.085 122.709 122.820 -0.043 0.000 2.312 74 A HA 0.784 5.103 4.320 -0.002 0.000 0.326 74 A C -0.030 177.451 177.584 -0.171 0.000 1.172 74 A CA -0.295 51.689 52.037 -0.088 0.000 0.821 74 A CB 0.649 19.601 19.000 -0.081 0.000 1.166 74 A HN 1.079 nan 8.150 nan 0.000 0.493 75 I N 2.277 122.739 120.570 -0.180 0.000 2.362 75 I HA 0.441 4.611 4.170 -0.002 0.000 0.289 75 I C -0.941 175.009 176.117 -0.278 0.000 0.994 75 I CA -0.702 60.456 61.300 -0.236 0.000 1.158 75 I CB 1.781 39.719 38.000 -0.104 0.000 1.315 75 I HN 0.269 nan 8.210 nan 0.000 0.451 76 V N 5.112 124.738 119.914 -0.479 0.000 2.588 76 V HA 0.788 4.907 4.120 -0.002 0.000 0.304 76 V C -0.221 175.804 176.094 -0.116 0.000 1.042 76 V CA -0.532 61.567 62.300 -0.335 0.000 0.877 76 V CB 1.804 33.304 31.823 -0.539 0.000 0.996 76 V HN 0.829 nan 8.190 nan 0.000 0.425 77 A N 2.912 125.773 122.820 0.068 0.000 2.375 77 A HA 0.762 5.081 4.320 -0.002 0.000 0.295 77 A C -1.142 176.524 177.584 0.136 0.000 1.066 77 A CA -0.605 51.517 52.037 0.140 0.000 0.722 77 A CB 1.041 20.081 19.000 0.067 0.000 1.206 77 A HN 0.707 nan 8.150 nan 0.000 0.435 78 D N 1.426 121.895 120.400 0.116 0.000 2.256 78 D HA 0.637 5.276 4.640 -0.002 0.000 0.250 78 D C -0.008 176.253 176.300 -0.065 0.000 1.093 78 D CA 0.630 54.622 54.000 -0.014 0.000 0.882 78 D CB 1.809 42.498 40.800 -0.185 0.000 1.185 78 D HN 0.776 nan 8.370 nan 0.000 0.437 79 A N 2.128 124.916 122.820 -0.053 0.000 2.455 79 A HA 0.568 4.887 4.320 -0.002 0.000 0.300 79 A C -0.449 177.103 177.584 -0.054 0.000 1.040 79 A CA -0.912 51.087 52.037 -0.062 0.000 0.697 79 A CB 1.163 20.126 19.000 -0.061 0.000 1.265 79 A HN 0.584 nan 8.150 nan 0.000 0.407 80 N N 0.645 119.314 118.700 -0.051 0.000 2.741 80 N HA 0.626 5.365 4.740 -0.002 0.000 0.310 80 N C 0.600 176.089 175.510 -0.035 0.000 1.295 80 N CA -0.144 52.882 53.050 -0.040 0.000 0.893 80 N CB 1.081 39.547 38.487 -0.035 0.000 1.247 80 N HN 0.593 nan 8.380 nan 0.000 0.596 81 A N -1.097 121.706 122.820 -0.028 0.000 2.235 81 A HA 0.062 4.381 4.320 -0.002 0.000 0.208 81 A C 0.785 178.364 177.584 -0.008 0.000 1.172 81 A CA 0.546 52.571 52.037 -0.020 0.000 0.786 81 A CB -0.545 18.443 19.000 -0.019 0.000 0.804 81 A HN 0.650 nan 8.150 nan 0.000 0.479 82 K N -0.907 119.485 120.400 -0.012 0.000 2.498 82 K HA 0.334 4.653 4.320 -0.002 0.000 0.207 82 K C 0.835 177.433 176.600 -0.004 0.000 1.033 82 K CA 0.354 56.637 56.287 -0.008 0.000 1.138 82 K CB 0.235 32.724 32.500 -0.018 0.000 0.860 82 K HN 0.465 nan 8.250 nan 0.000 0.490 83 G N 1.564 110.363 108.800 -0.001 0.000 2.153 83 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.252 83 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.252 83 G C -0.452 174.447 174.900 -0.000 0.000 0.994 83 G CA 0.066 45.171 45.100 0.007 0.000 0.698 83 G HN 0.424 nan 8.290 nan 0.000 0.521 84 E N -0.516 119.674 120.200 -0.016 0.000 2.166 84 E HA 0.592 4.942 4.350 -0.002 0.000 0.275 84 E C -0.391 176.168 176.600 -0.068 0.000 0.941 84 E CA -0.799 55.588 56.400 -0.020 0.000 0.784 84 E CB 2.607 32.307 29.700 -0.000 0.000 1.115 84 E HN 0.098 nan 8.360 nan 0.000 0.399 85 V N 3.439 123.284 119.914 -0.114 0.000 2.604 85 V HA 0.489 4.608 4.120 -0.002 0.000 0.305 85 V C -0.378 175.439 176.094 -0.461 0.000 1.043 85 V CA -0.834 61.350 62.300 -0.193 0.000 0.888 85 V CB 1.796 33.554 31.823 -0.109 0.000 0.995 85 V HN 0.677 nan 8.190 nan 0.000 0.429 86 R N 3.313 123.536 120.500 -0.462 0.000 2.750 86 R HA 0.976 5.315 4.340 -0.002 0.000 0.281 86 R C -0.925 175.356 176.300 -0.032 0.000 0.972 86 R CA -0.707 54.993 56.100 -0.666 0.000 0.912 86 R CB 2.413 32.336 30.300 -0.628 0.000 1.187 86 R HN 0.803 nan 8.270 nan 0.000 0.464 87 A N 1.746 124.733 122.820 0.279 0.000 2.604 87 A HA 0.676 4.996 4.320 -0.002 0.000 0.295 87 A C -1.875 175.997 177.584 0.479 0.000 1.067 87 A CA -0.863 51.425 52.037 0.419 0.000 0.683 87 A CB 1.426 20.559 19.000 0.222 0.000 1.281 87 A HN 0.881 nan 8.150 nan 0.000 0.407 88 Y N -1.055 119.243 120.300 -0.004 0.000 2.638 88 Y HA 0.789 5.339 4.550 -0.001 0.000 0.335 88 Y C -0.692 175.044 175.900 -0.273 0.000 1.155 88 Y CA -1.153 56.722 58.100 -0.376 0.000 1.046 88 Y CB 1.117 39.319 38.460 -0.430 0.000 1.303 88 Y HN 1.335 nan 8.280 nan 0.000 0.460 89 V N -0.947 118.821 119.914 -0.244 0.000 2.960 89 V HA 0.565 4.684 4.120 -0.002 0.000 0.315 89 V C 0.403 176.516 176.094 0.032 0.000 1.087 89 V CA -0.126 62.075 62.300 -0.165 0.000 0.982 89 V CB 1.408 33.165 31.823 -0.110 0.000 1.039 89 V HN 1.032 nan 8.190 nan 0.000 0.437 90 S N 1.714 117.433 115.700 0.031 0.000 2.356 90 S HA -0.018 4.451 4.470 -0.002 0.000 0.223 90 S C 0.734 175.341 174.600 0.012 0.000 1.032 90 S CA 1.595 59.841 58.200 0.076 0.000 1.005 90 S CB -0.423 62.800 63.200 0.039 0.000 0.867 90 S HN 0.897 nan 8.310 nan 0.000 0.449 91 N N 1.053 119.735 118.700 -0.030 0.000 2.746 91 N HA 0.290 5.029 4.740 -0.002 0.000 0.250 91 N C -2.525 172.915 175.510 -0.117 0.000 1.146 91 N CA -1.383 51.621 53.050 -0.076 0.000 0.828 91 N CB 1.511 39.956 38.487 -0.070 0.000 1.158 91 N HN 0.082 nan 8.380 nan 0.000 0.519 92 P HA -0.097 nan 4.420 nan 0.000 0.218 92 P C 0.033 177.160 177.300 -0.287 0.000 1.149 92 P CA 1.217 64.231 63.100 -0.144 0.000 0.817 92 P CB 0.409 32.062 31.700 -0.078 0.000 0.785 93 Q N 0.264 119.746 119.800 -0.530 0.000 3.027 93 Q HA 0.277 4.616 4.340 -0.002 0.000 0.260 93 Q C -0.829 174.744 176.000 -0.712 0.000 1.379 93 Q CA -0.146 54.963 55.803 -1.157 0.000 1.038 93 Q CB 0.159 27.841 28.738 -1.761 0.000 1.578 93 Q HN 0.005 nan 8.270 nan 0.000 0.571 94 V N 1.647 121.391 119.914 -0.284 0.000 2.540 94 V HA 0.469 4.588 4.120 -0.002 0.000 0.302 94 V C -0.824 175.271 176.094 0.002 0.000 1.035 94 V CA -0.726 61.475 62.300 -0.166 0.000 0.873 94 V CB 1.657 33.415 31.823 -0.107 0.000 0.992 94 V HN 0.561 nan 8.190 nan 0.000 0.428 95 H N 3.781 122.599 119.070 -0.419 0.000 3.024 95 H HA 0.727 5.282 4.556 -0.001 0.000 0.324 95 H C -1.916 172.951 175.328 -0.770 0.000 1.347 95 H CA -0.952 54.891 56.048 -0.341 0.000 1.182 95 H CB 1.574 31.388 29.762 0.086 0.000 1.889 95 H HN 0.400 nan 8.280 nan 0.000 0.528 96 F N -0.129 119.577 119.950 -0.406 0.000 2.685 96 F HA 0.299 4.825 4.527 -0.001 0.000 0.315 96 F C -0.152 175.371 175.800 -0.462 0.000 1.126 96 F CA -1.111 56.710 58.000 -0.298 0.000 0.950 96 F CB 0.757 39.691 39.000 -0.111 0.000 1.360 96 F HN 0.362 nan 8.300 nan 0.000 0.469 97 D N 1.399 121.783 120.400 -0.026 0.000 2.443 97 D HA 0.118 4.757 4.640 -0.002 0.000 0.234 97 D C 0.133 176.431 176.300 -0.003 0.000 1.172 97 D CA 0.357 54.336 54.000 -0.035 0.000 0.878 97 D CB 0.474 41.279 40.800 0.007 0.000 1.204 97 D HN 0.308 nan 8.370 nan 0.000 0.453 98 L N 1.831 123.057 121.223 0.004 0.000 2.483 98 L HA -0.040 4.299 4.340 -0.002 0.000 0.275 98 L C 1.308 178.190 176.870 0.020 0.000 1.220 98 L CA -0.535 54.324 54.840 0.031 0.000 0.833 98 L CB -0.064 42.017 42.059 0.037 0.000 1.102 98 L HN 0.460 nan 8.230 nan 0.000 0.490 99 N N 1.736 120.449 118.700 0.022 0.000 2.285 99 N HA 0.098 4.837 4.740 -0.002 0.000 0.262 99 N C 0.605 176.117 175.510 0.003 0.000 1.299 99 N CA 0.136 53.186 53.050 0.001 0.000 0.930 99 N CB 0.339 38.826 38.487 -0.000 0.000 1.157 99 N HN 0.613 nan 8.380 nan 0.000 0.532 100 A N -1.433 121.384 122.820 -0.004 0.000 2.121 100 A HA 0.172 4.491 4.320 -0.002 0.000 0.218 100 A C 1.809 179.396 177.584 0.005 0.000 1.154 100 A CA 1.374 53.410 52.037 -0.002 0.000 0.679 100 A CB -1.158 17.838 19.000 -0.006 0.000 0.795 100 A HN 0.852 nan 8.150 nan 0.000 0.458 101 A N -1.557 121.268 122.820 0.009 0.000 2.307 101 A HA 0.442 4.761 4.320 -0.002 0.000 0.218 101 A C 1.622 179.218 177.584 0.019 0.000 1.228 101 A CA 0.934 52.979 52.037 0.014 0.000 0.857 101 A CB -0.922 18.088 19.000 0.017 0.000 0.897 101 A HN 1.758 nan 8.150 nan 0.000 0.495 102 G N -0.289 108.523 108.800 0.021 0.000 2.160 102 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.251 102 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.251 102 G C 0.111 175.033 174.900 0.037 0.000 1.008 102 G CA 0.886 46.002 45.100 0.026 0.000 0.724 102 G HN 0.627 nan 8.290 nan 0.000 0.514 103 K N -1.033 119.391 120.400 0.040 0.000 2.306 103 K HA 0.724 5.043 4.320 -0.002 0.000 0.236 103 K C 0.548 177.192 176.600 0.073 0.000 1.013 103 K CA -1.174 55.146 56.287 0.054 0.000 0.857 103 K CB 1.455 33.983 32.500 0.046 0.000 1.214 103 K HN 0.079 nan 8.250 nan 0.000 0.449 104 L N 1.683 122.964 121.223 0.096 0.000 2.455 104 L HA 0.001 4.340 4.340 -0.002 0.000 0.272 104 L C 0.335 177.278 176.870 0.123 0.000 1.174 104 L CA 0.064 54.988 54.840 0.140 0.000 0.869 104 L CB 0.152 42.307 42.059 0.160 0.000 1.130 104 L HN 0.547 nan 8.230 nan 0.000 0.474 105 D N 3.066 123.553 120.400 0.146 0.000 2.619 105 D HA 0.078 4.717 4.640 -0.002 0.000 0.224 105 D C 1.018 177.377 176.300 0.098 0.000 1.133 105 D CA -0.053 53.992 54.000 0.075 0.000 1.017 105 D CB 0.742 41.550 40.800 0.012 0.000 1.077 105 D HN 0.252 nan 8.370 nan 0.000 0.503 106 V N 3.093 123.064 119.914 0.095 0.000 2.343 106 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 106 V C 2.643 178.772 176.094 0.059 0.000 1.051 106 V CA 1.935 64.297 62.300 0.103 0.000 1.036 106 V CB -0.502 31.374 31.823 0.089 0.000 0.654 106 V HN 0.517 nan 8.190 nan 0.000 0.451 107 R N 0.681 121.188 120.500 0.012 0.000 2.105 107 R HA -0.223 4.116 4.340 -0.002 0.000 0.239 107 R C 2.371 178.631 176.300 -0.066 0.000 1.135 107 R CA 2.142 58.229 56.100 -0.023 0.000 0.967 107 R CB -0.424 29.855 30.300 -0.034 0.000 0.861 107 R HN 0.419 nan 8.270 nan 0.000 0.442 108 R N -0.022 120.391 120.500 -0.144 0.000 2.115 108 R HA -0.038 4.301 4.340 -0.002 0.000 0.230 108 R C 2.150 178.322 176.300 -0.213 0.000 1.111 108 R CA 1.317 57.216 56.100 -0.335 0.000 0.976 108 R CB -0.191 29.674 30.300 -0.725 0.000 0.870 108 R HN 0.391 nan 8.270 nan 0.000 0.445 109 A N -0.134 122.738 122.820 0.087 0.000 1.897 109 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 109 A C 2.136 179.807 177.584 0.145 0.000 1.181 109 A CA 1.199 53.438 52.037 0.337 0.000 0.620 109 A CB -0.276 18.944 19.000 0.366 0.000 0.821 109 A HN 0.195 nan 8.150 nan 0.000 0.443 110 V N -0.808 119.150 119.914 0.074 0.000 2.407 110 V HA 0.294 4.413 4.120 -0.002 0.000 0.245 110 V C 1.474 177.573 176.094 0.010 0.000 1.041 110 V CA 1.131 63.452 62.300 0.035 0.000 1.040 110 V CB -1.588 30.248 31.823 0.022 0.000 0.671 110 V HN 1.269 nan 8.190 nan 0.000 0.455 111 G N 0.285 109.080 108.800 -0.009 0.000 2.690 111 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.686 111 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.686 111 G C 0.100 174.982 174.900 -0.030 0.000 1.277 111 G CA -0.052 45.033 45.100 -0.025 0.000 0.799 111 G HN 0.739 nan 8.290 nan 0.000 0.613 112 T N -2.215 112.317 114.554 -0.036 0.000 3.296 112 T HA 0.442 4.791 4.350 -0.002 0.000 0.285 112 T C 0.273 174.952 174.700 -0.035 0.000 1.014 112 T CA 0.204 62.281 62.100 -0.039 0.000 0.920 112 T CB 0.358 69.198 68.868 -0.046 0.000 1.143 112 T HN 0.908 nan 8.240 nan 0.000 0.522 113 N N 0.745 119.428 118.700 -0.028 0.000 2.716 113 N HA 0.602 5.341 4.740 -0.002 0.000 0.253 113 N C -0.105 175.394 175.510 -0.018 0.000 1.170 113 N CA 0.153 53.189 53.050 -0.023 0.000 0.807 113 N CB 1.051 39.526 38.487 -0.021 0.000 1.183 113 N HN 0.641 nan 8.380 nan 0.000 0.524 114 G N -0.032 108.758 108.800 -0.017 0.000 2.336 114 G HA2 0.324 4.283 3.960 -0.002 0.000 0.286 114 G HA3 0.324 4.283 3.960 -0.002 0.000 0.286 114 G C -1.480 173.413 174.900 -0.012 0.000 1.269 114 G CA -0.196 44.895 45.100 -0.015 0.000 0.873 114 G HN 0.485 nan 8.290 nan 0.000 0.494 115 T N -2.047 112.497 114.554 -0.017 0.000 2.906 115 T HA 0.749 5.098 4.350 -0.002 0.000 0.295 115 T C -0.854 173.819 174.700 -0.045 0.000 1.075 115 T CA -0.676 61.417 62.100 -0.013 0.000 1.005 115 T CB 2.098 70.964 68.868 -0.003 0.000 1.136 115 T HN 1.196 nan 8.240 nan 0.000 0.498 116 L N 2.443 123.632 121.223 -0.056 0.000 2.325 116 L HA 0.718 5.057 4.340 -0.002 0.000 0.281 116 L C -0.350 176.462 176.870 -0.097 0.000 1.004 116 L CA -0.402 54.356 54.840 -0.137 0.000 0.823 116 L CB 1.481 43.388 42.059 -0.254 0.000 1.236 116 L HN 1.085 nan 8.230 nan 0.000 0.415 117 S N 3.879 119.518 115.700 -0.101 0.000 2.568 117 S HA 0.838 5.308 4.470 -0.002 0.000 0.293 117 S C -1.009 173.540 174.600 -0.086 0.000 1.089 117 S CA -0.704 57.464 58.200 -0.053 0.000 0.945 117 S CB 2.198 65.393 63.200 -0.007 0.000 1.077 117 S HN 0.356 nan 8.310 nan 0.000 0.485 118 V N 2.122 122.019 119.914 -0.028 0.000 2.525 118 V HA 0.525 4.644 4.120 -0.002 0.000 0.299 118 V C -0.924 175.257 176.094 0.145 0.000 1.034 118 V CA -0.633 61.668 62.300 0.002 0.000 0.863 118 V CB 1.619 33.381 31.823 -0.103 0.000 0.999 118 V HN 0.859 nan 8.190 nan 0.000 0.423 119 V N 5.198 125.190 119.914 0.130 0.000 2.409 119 V HA 0.487 4.606 4.120 -0.002 0.000 0.291 119 V C -0.100 176.102 176.094 0.180 0.000 1.020 119 V CA -0.872 61.532 62.300 0.175 0.000 0.848 119 V CB 1.815 33.716 31.823 0.131 0.000 0.990 119 V HN 0.809 nan 8.190 nan 0.000 0.430 120 K N 2.829 123.377 120.400 0.246 0.000 2.206 120 K HA 0.427 4.746 4.320 -0.002 0.000 0.264 120 K C -0.882 175.803 176.600 0.141 0.000 0.967 120 K CA -0.713 55.669 56.287 0.157 0.000 0.844 120 K CB 1.758 34.327 32.500 0.115 0.000 1.099 120 K HN 0.644 nan 8.250 nan 0.000 0.441 121 D N 4.487 124.930 120.400 0.072 0.000 2.428 121 D HA 0.123 4.762 4.640 -0.002 0.000 0.221 121 D C 0.024 176.296 176.300 -0.046 0.000 1.123 121 D CA -0.340 53.670 54.000 0.018 0.000 0.869 121 D CB 0.615 41.434 40.800 0.032 0.000 1.032 121 D HN 0.451 nan 8.370 nan 0.000 0.506 122 L N 3.081 124.243 121.223 -0.102 0.000 2.741 122 L HA 0.480 4.819 4.340 -0.002 0.000 0.237 122 L C 1.119 177.907 176.870 -0.137 0.000 1.178 122 L CA -0.167 54.610 54.840 -0.106 0.000 0.973 122 L CB -0.201 41.804 42.059 -0.089 0.000 1.255 122 L HN 0.604 nan 8.230 nan 0.000 0.498 123 G N -0.088 108.613 108.800 -0.165 0.000 2.354 123 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.582 123 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.582 123 G C -0.881 173.883 174.900 -0.227 0.000 1.316 123 G CA -1.134 43.875 45.100 -0.153 0.000 0.995 123 G HN -0.096 nan 8.290 nan 0.000 0.573 124 L N 1.481 122.616 121.223 -0.146 0.000 2.562 124 L HA 0.185 4.524 4.340 -0.002 0.000 0.271 124 L C 1.348 178.104 176.870 -0.190 0.000 1.167 124 L CA -0.059 54.710 54.840 -0.118 0.000 0.917 124 L CB 0.125 42.157 42.059 -0.044 0.000 1.187 124 L HN 0.768 nan 8.230 nan 0.000 0.482 125 R N 1.499 121.835 120.500 -0.273 0.000 3.641 125 R HA -0.182 4.157 4.340 -0.002 0.000 0.286 125 R C -0.622 175.444 176.300 -0.391 0.000 1.153 125 R CA 0.704 56.692 56.100 -0.187 0.000 0.775 125 R CB -2.038 28.320 30.300 0.097 0.000 1.215 125 R HN 0.712 nan 8.270 nan 0.000 0.474 126 E N -0.133 119.596 120.200 -0.785 0.000 2.218 126 E HA 0.607 4.956 4.350 -0.002 0.000 0.263 126 E C -0.783 175.406 176.600 -0.685 0.000 0.879 126 E CA -0.503 55.627 56.400 -0.449 0.000 0.762 126 E CB 1.157 30.732 29.700 -0.208 0.000 1.166 126 E HN -0.031 nan 8.360 nan 0.000 0.415 127 F N 2.287 122.293 119.950 0.094 0.000 2.565 127 F HA 0.587 5.113 4.527 -0.002 0.000 0.313 127 F C -0.812 175.109 175.800 0.202 0.000 1.091 127 F CA -1.002 57.067 58.000 0.115 0.000 0.915 127 F CB 1.636 40.677 39.000 0.069 0.000 1.208 127 F HN 0.398 nan 8.300 nan 0.000 0.453 128 F N 1.982 122.054 119.950 0.203 0.000 2.605 128 F HA 0.604 5.130 4.527 -0.001 0.000 0.320 128 F C -1.020 174.856 175.800 0.126 0.000 1.159 128 F CA -0.398 57.682 58.000 0.134 0.000 0.999 128 F CB 1.639 40.692 39.000 0.089 0.000 1.258 128 F HN 0.560 nan 8.300 nan 0.000 0.464 129 T N 2.102 116.538 114.554 -0.196 0.000 2.893 129 T HA 0.900 5.249 4.350 -0.002 0.000 0.291 129 T C -0.573 173.973 174.700 -0.257 0.000 1.028 129 T CA -0.665 61.397 62.100 -0.064 0.000 0.995 129 T CB 1.758 70.618 68.868 -0.013 0.000 1.051 129 T HN 1.008 nan 8.240 nan 0.000 0.470 130 G N 0.679 109.515 108.800 0.059 0.000 2.612 130 G HA2 0.633 4.592 3.960 -0.002 0.000 0.298 130 G HA3 0.633 4.592 3.960 -0.002 0.000 0.298 130 G C -1.832 173.165 174.900 0.163 0.000 1.336 130 G CA -0.819 44.353 45.100 0.121 0.000 0.953 130 G HN 0.906 nan 8.290 nan 0.000 0.482 131 Q N -0.156 119.705 119.800 0.101 0.000 2.295 131 Q HA 0.574 4.913 4.340 -0.002 0.000 0.268 131 Q C -1.262 174.777 176.000 0.065 0.000 1.010 131 Q CA -0.806 55.044 55.803 0.078 0.000 0.856 131 Q CB 2.705 31.459 28.738 0.028 0.000 1.349 131 Q HN 0.897 nan 8.270 nan 0.000 0.412 132 V N -0.224 119.745 119.914 0.090 0.000 3.040 132 V HA 0.626 4.745 4.120 -0.002 0.000 0.312 132 V C -0.364 175.818 176.094 0.146 0.000 1.115 132 V CA -1.004 61.361 62.300 0.109 0.000 0.998 132 V CB 1.959 33.817 31.823 0.057 0.000 1.042 132 V HN 0.759 nan 8.190 nan 0.000 0.433 133 E N 1.544 121.873 120.200 0.214 0.000 2.398 133 E HA 0.313 4.662 4.350 -0.002 0.000 0.263 133 E C -0.255 176.410 176.600 0.108 0.000 1.046 133 E CA 0.011 56.488 56.400 0.128 0.000 0.908 133 E CB 1.307 31.056 29.700 0.083 0.000 0.963 133 E HN 0.650 nan 8.360 nan 0.000 0.431 134 I N 2.563 123.145 120.570 0.020 0.000 2.587 134 I HA -0.117 4.052 4.170 -0.002 0.000 0.284 134 I C 1.554 177.628 176.117 -0.071 0.000 1.134 134 I CA 0.072 61.359 61.300 -0.021 0.000 1.410 134 I CB 0.458 38.437 38.000 -0.036 0.000 1.392 134 I HN 0.345 nan 8.210 nan 0.000 0.545 135 V N 1.428 121.270 119.914 -0.120 0.000 3.621 135 V HA 0.081 4.200 4.120 -0.002 0.000 0.263 135 V C 1.218 177.239 176.094 -0.122 0.000 1.272 135 V CA 1.123 63.305 62.300 -0.197 0.000 1.080 135 V CB 0.645 32.214 31.823 -0.425 0.000 0.816 135 V HN 0.798 nan 8.190 nan 0.000 0.451 136 S N -0.281 115.373 115.700 -0.076 0.000 3.313 136 S HA 0.500 4.969 4.470 -0.002 0.000 0.247 136 S C 1.709 176.289 174.600 -0.033 0.000 1.058 136 S CA 1.522 59.694 58.200 -0.047 0.000 0.794 136 S CB 0.759 63.945 63.200 -0.024 0.000 0.842 136 S HN 1.664 nan 8.310 nan 0.000 0.526 137 G N 1.140 109.926 108.800 -0.024 0.000 2.232 137 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.226 137 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.226 137 G C 0.598 175.503 174.900 0.009 0.000 0.996 137 G CA 0.535 45.626 45.100 -0.015 0.000 0.626 137 G HN 0.479 nan 8.290 nan 0.000 0.509 138 E N 0.376 120.586 120.200 0.017 0.000 2.481 138 E HA 0.335 4.684 4.350 -0.002 0.000 0.195 138 E C 2.280 178.920 176.600 0.066 0.000 1.047 138 E CA 0.850 57.272 56.400 0.037 0.000 0.867 138 E CB 0.089 29.807 29.700 0.030 0.000 0.858 138 E HN 0.812 nan 8.360 nan 0.000 0.513 139 L N -2.142 119.127 121.223 0.077 0.000 2.562 139 L HA -0.323 4.016 4.340 -0.002 0.000 0.425 139 L C 1.984 179.009 176.870 0.258 0.000 0.852 139 L CA 1.320 56.257 54.840 0.162 0.000 3.307 139 L CB -2.101 40.081 42.059 0.206 0.000 0.645 139 L HN 0.329 nan 8.230 nan 0.000 0.799 140 G N 0.051 108.948 108.800 0.161 0.000 2.529 140 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 140 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 140 G C 0.860 175.849 174.900 0.148 0.000 1.177 140 G CA 1.665 46.839 45.100 0.123 0.000 0.773 140 G HN 0.522 nan 8.290 nan 0.000 0.573 141 D N 0.651 121.114 120.400 0.104 0.000 2.219 141 D HA -0.036 4.603 4.640 -0.002 0.000 0.205 141 D C 2.148 178.522 176.300 0.124 0.000 0.970 141 D CA 0.703 54.761 54.000 0.097 0.000 0.851 141 D CB -0.182 40.648 40.800 0.050 0.000 0.943 141 D HN 0.314 nan 8.370 nan 0.000 0.488 142 D N -0.237 120.222 120.400 0.098 0.000 2.097 142 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 142 D C 1.977 178.315 176.300 0.063 0.000 0.984 142 D CA 0.595 54.629 54.000 0.057 0.000 0.826 142 D CB -0.341 40.416 40.800 -0.071 0.000 0.973 142 D HN 0.242 nan 8.370 nan 0.000 0.460 143 F N 1.686 121.705 119.950 0.115 0.000 2.171 143 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 143 F C 2.752 178.657 175.800 0.174 0.000 1.090 143 F CA 0.998 59.075 58.000 0.128 0.000 1.293 143 F CB -0.813 38.209 39.000 0.036 0.000 1.013 143 F HN -0.114 nan 8.300 nan 0.000 0.486 144 T N -0.994 113.737 114.554 0.294 0.000 2.684 144 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 144 T C 1.688 176.517 174.700 0.214 0.000 1.036 144 T CA 1.762 63.993 62.100 0.218 0.000 1.148 144 T CB -0.684 68.285 68.868 0.169 0.000 0.863 144 T HN 0.330 nan 8.240 nan 0.000 0.436 145 Y N 0.788 121.143 120.300 0.092 0.000 2.181 145 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 145 Y C 2.218 178.150 175.900 0.053 0.000 1.146 145 Y CA 0.878 59.011 58.100 0.054 0.000 1.164 145 Y CB -0.743 37.736 38.460 0.033 0.000 0.982 145 Y HN 0.343 nan 8.280 nan 0.000 0.515 146 Y N 0.123 120.374 120.300 -0.081 0.000 2.128 146 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 146 Y C 2.082 177.939 175.900 -0.071 0.000 1.154 146 Y CA 2.170 60.188 58.100 -0.138 0.000 1.149 146 Y CB -0.638 37.780 38.460 -0.071 0.000 0.976 146 Y HN 0.173 nan 8.280 nan 0.000 0.505 147 L N -1.134 120.062 121.223 -0.045 0.000 2.093 147 L HA -0.192 4.148 4.340 -0.002 0.000 0.208 147 L C 2.356 179.142 176.870 -0.140 0.000 1.085 147 L CA 0.996 55.780 54.840 -0.093 0.000 0.755 147 L CB -0.556 41.568 42.059 0.109 0.000 0.904 147 L HN 0.162 nan 8.230 nan 0.000 0.435 148 V N -0.995 118.862 119.914 -0.095 0.000 2.358 148 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 148 V C 2.540 178.536 176.094 -0.163 0.000 1.047 148 V CA 1.900 64.154 62.300 -0.078 0.000 1.035 148 V CB -0.246 31.574 31.823 -0.004 0.000 0.658 148 V HN 0.386 nan 8.190 nan 0.000 0.452 149 S N -0.269 115.245 115.700 -0.310 0.000 2.370 149 S HA -0.244 4.225 4.470 -0.002 0.000 0.226 149 S C 2.207 176.638 174.600 -0.281 0.000 1.033 149 S CA 1.924 59.912 58.200 -0.353 0.000 1.011 149 S CB -0.397 62.468 63.200 -0.560 0.000 0.852 149 S HN 0.601 nan 8.310 nan 0.000 0.457 150 S N 0.927 116.412 115.700 -0.359 0.000 2.345 150 S HA -0.045 4.424 4.470 -0.002 0.000 0.219 150 S C 1.619 176.159 174.600 -0.101 0.000 1.031 150 S CA 0.990 59.031 58.200 -0.264 0.000 0.984 150 S CB -0.159 62.787 63.200 -0.423 0.000 0.874 150 S HN 0.582 nan 8.310 nan 0.000 0.451 151 E N -0.140 120.003 120.200 -0.096 0.000 2.489 151 E HA 0.196 4.545 4.350 -0.002 0.000 0.204 151 E C -0.232 176.353 176.600 -0.025 0.000 1.006 151 E CA -0.100 56.280 56.400 -0.034 0.000 0.936 151 E CB 0.285 29.976 29.700 -0.015 0.000 1.002 151 E HN 0.467 nan 8.360 nan 0.000 0.488 152 Q N 0.528 120.302 119.800 -0.043 0.000 2.416 152 Q HA -0.176 4.163 4.340 -0.002 0.000 0.319 152 Q C -0.634 175.364 176.000 -0.004 0.000 1.318 152 Q CA 0.554 56.342 55.803 -0.025 0.000 0.915 152 Q CB -1.581 27.145 28.738 -0.021 0.000 1.184 152 Q HN 0.226 nan 8.270 nan 0.000 0.444 153 V N -4.486 115.431 119.914 0.004 0.000 2.864 153 V HA 0.769 4.888 4.120 -0.002 0.000 0.314 153 V C -2.436 173.674 176.094 0.027 0.000 1.073 153 V CA -2.906 59.404 62.300 0.018 0.000 0.956 153 V CB 1.794 33.633 31.823 0.026 0.000 1.023 153 V HN -0.103 nan 8.190 nan 0.000 0.435 154 P HA 0.267 nan 4.420 nan 0.000 0.264 154 P C -0.444 176.893 177.300 0.061 0.000 1.183 154 P CA 0.707 63.832 63.100 0.042 0.000 0.763 154 P CB 0.423 32.142 31.700 0.031 0.000 0.807 155 S N 1.059 116.806 115.700 0.079 0.000 2.564 155 S HA 0.676 5.145 4.470 -0.002 0.000 0.274 155 S C -0.986 173.693 174.600 0.131 0.000 1.124 155 S CA -0.674 57.591 58.200 0.107 0.000 0.869 155 S CB 1.919 65.181 63.200 0.103 0.000 1.105 155 S HN 0.368 nan 8.310 nan 0.000 0.472 156 S N 1.291 117.093 115.700 0.169 0.000 2.619 156 S HA 0.617 5.086 4.470 -0.002 0.000 0.280 156 S C -1.523 173.176 174.600 0.165 0.000 1.150 156 S CA -0.469 57.846 58.200 0.192 0.000 0.978 156 S CB 0.802 64.159 63.200 0.262 0.000 1.041 156 S HN 0.495 nan 8.310 nan 0.000 0.485 157 V N 4.256 124.191 119.914 0.035 0.000 2.384 157 V HA 0.760 4.879 4.120 -0.002 0.000 0.287 157 V C 0.832 176.682 176.094 -0.407 0.000 1.020 157 V CA -0.303 61.907 62.300 -0.149 0.000 0.850 157 V CB 1.258 33.074 31.823 -0.011 0.000 0.987 157 V HN 0.959 nan 8.190 nan 0.000 0.436 158 G N 3.503 111.651 108.800 -1.086 0.000 2.461 158 G HA2 0.735 4.694 3.960 -0.002 0.000 0.323 158 G HA3 0.735 4.694 3.960 -0.002 0.000 0.323 158 G C -0.934 173.603 174.900 -0.605 0.000 1.229 158 G CA -0.581 43.958 45.100 -0.935 0.000 0.941 158 G HN 0.999 nan 8.290 nan 0.000 0.477 159 V N -0.311 119.431 119.914 -0.287 0.000 2.808 159 V HA 1.007 5.126 4.120 -0.002 0.000 0.308 159 V C 0.021 176.071 176.094 -0.073 0.000 1.099 159 V CA -0.443 61.753 62.300 -0.173 0.000 0.920 159 V CB 1.505 33.233 31.823 -0.158 0.000 1.014 159 V HN 1.314 nan 8.190 nan 0.000 0.425 160 G N 1.414 110.192 108.800 -0.038 0.000 2.659 160 G HA2 0.732 4.691 3.960 -0.002 0.000 0.296 160 G HA3 0.732 4.691 3.960 -0.002 0.000 0.296 160 G C -1.788 173.119 174.900 0.011 0.000 1.369 160 G CA -0.876 44.224 45.100 0.001 0.000 0.937 160 G HN 1.186 nan 8.290 nan 0.000 0.485 161 V N 1.413 121.342 119.914 0.025 0.000 2.668 161 V HA 0.479 4.598 4.120 -0.002 0.000 0.304 161 V C -0.475 175.641 176.094 0.036 0.000 1.071 161 V CA -0.595 61.723 62.300 0.030 0.000 0.894 161 V CB 1.760 33.606 31.823 0.037 0.000 1.008 161 V HN 0.668 nan 8.190 nan 0.000 0.425 162 L N 4.815 126.057 121.223 0.032 0.000 2.307 162 L HA 0.733 5.072 4.340 -0.002 0.000 0.284 162 L C -0.742 176.143 176.870 0.027 0.000 1.023 162 L CA -0.800 54.058 54.840 0.031 0.000 0.810 162 L CB 2.030 44.105 42.059 0.027 0.000 1.231 162 L HN 0.374 nan 8.230 nan 0.000 0.423 163 V N 2.564 122.493 119.914 0.025 0.000 2.555 163 V HA 0.376 4.495 4.120 -0.002 0.000 0.302 163 V C 0.005 176.100 176.094 0.002 0.000 1.038 163 V CA -1.019 61.288 62.300 0.013 0.000 0.887 163 V CB 1.918 33.746 31.823 0.009 0.000 0.991 163 V HN 0.673 nan 8.190 nan 0.000 0.434 164 N N 4.452 123.148 118.700 -0.007 0.000 2.467 164 N HA 0.241 4.980 4.740 -0.002 0.000 0.262 164 N C -1.770 173.720 175.510 -0.032 0.000 1.234 164 N CA -1.383 51.659 53.050 -0.014 0.000 0.952 164 N CB 1.073 39.552 38.487 -0.014 0.000 1.158 164 N HN 0.323 nan 8.380 nan 0.000 0.463 165 P HA -0.129 nan 4.420 nan 0.000 0.219 165 P C 0.375 177.631 177.300 -0.074 0.000 1.146 165 P CA 1.211 64.280 63.100 -0.052 0.000 0.808 165 P CB 0.106 31.783 31.700 -0.037 0.000 0.779 166 D N -2.515 117.850 120.400 -0.058 0.000 2.336 166 D HA -0.053 4.586 4.640 -0.002 0.000 0.229 166 D C 0.344 176.606 176.300 -0.064 0.000 1.061 166 D CA -0.028 53.935 54.000 -0.061 0.000 0.875 166 D CB -0.953 39.823 40.800 -0.040 0.000 0.904 166 D HN -0.029 nan 8.370 nan 0.000 0.525 167 N N -1.213 117.444 118.700 -0.072 0.000 2.980 167 N HA -0.164 4.575 4.740 -0.002 0.000 0.219 167 N C -0.195 175.303 175.510 -0.020 0.000 0.883 167 N CA 1.436 54.449 53.050 -0.061 0.000 1.018 167 N CB -1.967 36.485 38.487 -0.058 0.000 1.041 167 N HN 0.632 nan 8.380 nan 0.000 0.592 168 T N -1.138 113.405 114.554 -0.018 0.000 2.813 168 T HA 0.490 4.839 4.350 -0.002 0.000 0.297 168 T C 0.681 175.381 174.700 -0.000 0.000 1.036 168 T CA -0.560 61.536 62.100 -0.007 0.000 1.044 168 T CB 1.023 69.885 68.868 -0.009 0.000 0.993 168 T HN 0.097 nan 8.240 nan 0.000 0.535 169 I N 2.906 123.481 120.570 0.007 0.000 2.371 169 I HA 0.200 4.369 4.170 -0.002 0.000 0.290 169 I C 0.990 177.115 176.117 0.013 0.000 1.028 169 I CA -0.723 60.585 61.300 0.014 0.000 1.345 169 I CB 0.901 38.915 38.000 0.022 0.000 1.407 169 I HN 0.706 nan 8.210 nan 0.000 0.501 170 L N 6.314 127.545 121.223 0.014 0.000 2.221 170 L HA 0.469 4.808 4.340 -0.002 0.000 0.202 170 L C 0.652 177.533 176.870 0.018 0.000 1.074 170 L CA 1.021 55.870 54.840 0.014 0.000 0.795 170 L CB 0.133 42.200 42.059 0.014 0.000 0.960 170 L HN 0.719 nan 8.230 nan 0.000 0.458 171 A N -1.063 121.769 122.820 0.021 0.000 2.589 171 A HA 0.857 5.176 4.320 -0.002 0.000 0.296 171 A C -1.431 176.166 177.584 0.022 0.000 1.062 171 A CA -0.038 52.012 52.037 0.021 0.000 0.686 171 A CB 1.024 20.037 19.000 0.022 0.000 1.282 171 A HN 0.455 nan 8.150 nan 0.000 0.404 172 A N 0.126 122.957 122.820 0.019 0.000 2.547 172 A HA 0.989 5.308 4.320 -0.002 0.000 0.297 172 A C -0.162 177.424 177.584 0.004 0.000 1.056 172 A CA 0.091 52.136 52.037 0.015 0.000 0.688 172 A CB 1.440 20.453 19.000 0.021 0.000 1.282 172 A HN 2.636 nan 8.150 nan 0.000 0.400 173 G N -0.866 107.932 108.800 -0.004 0.000 2.488 173 G HA2 0.887 4.846 3.960 -0.002 0.000 0.301 173 G HA3 0.887 4.846 3.960 -0.002 0.000 0.301 173 G C -0.432 174.453 174.900 -0.024 0.000 1.339 173 G CA 0.296 45.389 45.100 -0.012 0.000 0.803 173 G HN 2.103 nan 8.290 nan 0.000 0.482 174 G N -1.746 107.046 108.800 -0.012 0.000 2.506 174 G HA2 0.847 4.806 3.960 -0.002 0.000 0.292 174 G HA3 0.847 4.806 3.960 -0.002 0.000 0.292 174 G C -1.475 173.463 174.900 0.063 0.000 1.425 174 G CA 0.095 45.158 45.100 -0.061 0.000 0.788 174 G HN 1.785 nan 8.290 nan 0.000 0.490 175 F N -1.480 118.473 119.950 0.005 0.000 2.662 175 F HA 0.877 5.403 4.527 -0.002 0.000 0.312 175 F C -1.306 174.528 175.800 0.056 0.000 1.113 175 F CA -1.736 56.286 58.000 0.037 0.000 0.951 175 F CB 1.505 40.529 39.000 0.039 0.000 1.344 175 F HN 0.464 nan 8.300 nan 0.000 0.462 176 I N 3.015 123.809 120.570 0.373 0.000 2.499 176 I HA 0.498 4.667 4.170 -0.002 0.000 0.288 176 I C -1.150 175.216 176.117 0.415 0.000 1.048 176 I CA -0.636 60.866 61.300 0.336 0.000 1.062 176 I CB 2.180 40.312 38.000 0.221 0.000 1.238 176 I HN 0.557 nan 8.210 nan 0.000 0.426 177 I N 5.558 126.354 120.570 0.376 0.000 2.465 177 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 177 I C -0.620 175.609 176.117 0.187 0.000 1.014 177 I CA -0.422 61.025 61.300 0.245 0.000 1.093 177 I CB 1.991 40.113 38.000 0.204 0.000 1.267 177 I HN 0.510 nan 8.210 nan 0.000 0.431 178 Q N 6.236 126.123 119.800 0.146 0.000 2.347 178 Q HA 0.574 4.913 4.340 -0.002 0.000 0.271 178 Q C -1.476 174.570 176.000 0.077 0.000 1.064 178 Q CA -0.788 55.083 55.803 0.113 0.000 0.800 178 Q CB 3.263 32.078 28.738 0.129 0.000 1.304 178 Q HN 0.526 nan 8.270 nan 0.000 0.438 179 L N 3.302 124.557 121.223 0.054 0.000 2.264 179 L HA 0.416 4.755 4.340 -0.002 0.000 0.287 179 L C -0.149 176.736 176.870 0.026 0.000 1.039 179 L CA -0.672 54.184 54.840 0.027 0.000 0.829 179 L CB 0.409 42.470 42.059 0.003 0.000 1.211 179 L HN 0.453 nan 8.230 nan 0.000 0.427 180 M N 3.066 122.683 119.600 0.028 0.000 2.198 180 M HA 0.300 4.779 4.480 -0.002 0.000 0.315 180 M C -2.062 174.247 176.300 0.015 0.000 1.134 180 M CA -2.333 52.982 55.300 0.025 0.000 1.171 180 M CB -0.616 32.001 32.600 0.029 0.000 1.413 180 M HN 0.146 nan 8.290 nan 0.000 0.467 181 P HA 0.080 nan 4.420 nan 0.000 0.263 181 P C 0.736 178.041 177.300 0.008 0.000 1.168 181 P CA 1.235 64.341 63.100 0.009 0.000 0.759 181 P CB 0.202 31.909 31.700 0.011 0.000 0.782 182 G N 1.493 110.295 108.800 0.003 0.000 2.176 182 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.253 182 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.253 182 G C 0.271 175.169 174.900 -0.002 0.000 0.979 182 G CA 0.058 45.160 45.100 0.003 0.000 0.641 182 G HN 0.601 nan 8.290 nan 0.000 0.530 183 T N 2.771 117.319 114.554 -0.010 0.000 2.793 183 T HA 0.422 4.771 4.350 -0.002 0.000 0.289 183 T C 0.605 175.281 174.700 -0.039 0.000 0.956 183 T CA 0.754 62.834 62.100 -0.034 0.000 1.177 183 T CB 0.678 69.517 68.868 -0.049 0.000 0.897 183 T HN 0.624 nan 8.240 nan 0.000 0.533 184 D N 2.227 122.602 120.400 -0.043 0.000 2.358 184 D HA 0.109 4.748 4.640 -0.002 0.000 0.244 184 D C 0.682 176.951 176.300 -0.052 0.000 1.163 184 D CA -0.829 53.150 54.000 -0.035 0.000 0.945 184 D CB 0.658 41.445 40.800 -0.022 0.000 1.152 184 D HN 0.269 nan 8.370 nan 0.000 0.451 185 D N -0.042 120.336 120.400 -0.037 0.000 2.264 185 D HA -0.127 4.512 4.640 -0.002 0.000 0.208 185 D C 1.314 177.585 176.300 -0.049 0.000 0.966 185 D CA 0.705 54.682 54.000 -0.039 0.000 0.864 185 D CB -0.033 40.753 40.800 -0.023 0.000 0.933 185 D HN 0.597 nan 8.370 nan 0.000 0.499 186 E N 0.222 120.393 120.200 -0.048 0.000 2.106 186 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 186 E C 2.143 178.687 176.600 -0.093 0.000 0.984 186 E CA 1.524 57.894 56.400 -0.049 0.000 0.806 186 E CB 0.071 29.755 29.700 -0.027 0.000 0.750 186 E HN 0.400 nan 8.360 nan 0.000 0.458 187 T N -0.580 113.881 114.554 -0.156 0.000 2.896 187 T HA -0.037 4.312 4.350 -0.002 0.000 0.263 187 T C 2.044 176.586 174.700 -0.264 0.000 1.050 187 T CA 0.440 62.343 62.100 -0.328 0.000 1.140 187 T CB -0.342 68.218 68.868 -0.513 0.000 0.877 187 T HN 0.033 nan 8.240 nan 0.000 0.457 188 I N 2.705 123.178 120.570 -0.162 0.000 2.099 188 I HA -0.202 3.967 4.170 -0.002 0.000 0.239 188 I C 3.139 179.210 176.117 -0.078 0.000 1.066 188 I CA 2.030 63.267 61.300 -0.105 0.000 1.324 188 I CB -1.118 36.844 38.000 -0.063 0.000 1.037 188 I HN 0.456 nan 8.210 nan 0.000 0.401 189 T N -1.485 113.033 114.554 -0.060 0.000 2.962 189 T HA -0.147 4.202 4.350 -0.002 0.000 0.270 189 T C 1.795 176.472 174.700 -0.038 0.000 1.088 189 T CA 0.865 62.943 62.100 -0.037 0.000 1.127 189 T CB -0.221 68.632 68.868 -0.025 0.000 0.883 189 T HN 0.260 nan 8.240 nan 0.000 0.493 190 K N 0.790 121.154 120.400 -0.061 0.000 1.991 190 K HA 0.014 4.333 4.320 -0.002 0.000 0.212 190 K C 2.172 178.748 176.600 -0.040 0.000 1.049 190 K CA 1.647 57.907 56.287 -0.046 0.000 0.932 190 K CB -0.341 32.118 32.500 -0.067 0.000 0.717 190 K HN 0.363 nan 8.250 nan 0.000 0.441 191 I N 0.872 121.395 120.570 -0.078 0.000 2.163 191 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 191 I C 2.129 178.235 176.117 -0.018 0.000 1.081 191 I CA 1.290 62.559 61.300 -0.052 0.000 1.353 191 I CB -0.209 37.739 38.000 -0.086 0.000 1.054 191 I HN 0.222 nan 8.210 nan 0.000 0.407 192 E N 0.188 120.379 120.200 -0.016 0.000 2.130 192 E HA -0.330 4.019 4.350 -0.002 0.000 0.196 192 E C 2.085 178.691 176.600 0.011 0.000 0.998 192 E CA 1.422 57.827 56.400 0.007 0.000 0.806 192 E CB -0.090 29.613 29.700 0.005 0.000 0.738 192 E HN 0.426 nan 8.360 nan 0.000 0.459 193 Q N 0.641 120.442 119.800 0.002 0.000 1.941 193 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 193 Q C 2.095 178.101 176.000 0.010 0.000 0.982 193 Q CA 1.267 57.074 55.803 0.007 0.000 0.839 193 Q CB 0.047 28.787 28.738 0.003 0.000 0.904 193 Q HN 0.060 nan 8.270 nan 0.000 0.427 194 R N -0.019 120.484 120.500 0.005 0.000 2.189 194 R HA -0.257 4.082 4.340 -0.002 0.000 0.252 194 R C 2.369 178.671 176.300 0.004 0.000 1.134 194 R CA 1.937 58.037 56.100 0.001 0.000 0.954 194 R CB -1.171 29.125 30.300 -0.007 0.000 0.890 194 R HN 0.340 nan 8.270 nan 0.000 0.443 195 L N 0.766 121.996 121.223 0.011 0.000 1.956 195 L HA -0.167 4.172 4.340 -0.002 0.000 0.216 195 L C 1.439 178.345 176.870 0.060 0.000 1.073 195 L CA 1.729 56.595 54.840 0.043 0.000 0.762 195 L CB -0.439 41.663 42.059 0.072 0.000 0.889 195 L HN 0.241 nan 8.230 nan 0.000 0.433 196 S N -1.002 114.728 115.700 0.049 0.000 3.940 196 S HA 0.253 4.722 4.470 -0.002 0.000 0.210 196 S C 0.259 174.879 174.600 0.034 0.000 1.419 196 S CA -0.345 57.883 58.200 0.046 0.000 0.912 196 S CB 1.090 64.315 63.200 0.041 0.000 1.489 196 S HN 0.484 nan 8.310 nan 0.000 0.469 197 Q N 0.125 119.946 119.800 0.034 0.000 1.223 197 Q HA 0.032 4.371 4.340 -0.002 0.000 0.123 197 Q C -0.473 175.541 176.000 0.024 0.000 0.653 197 Q CA 0.445 56.263 55.803 0.025 0.000 0.595 197 Q CB 0.093 28.841 28.738 0.017 0.000 1.050 197 Q HN 0.761 nan 8.270 nan 0.000 0.319 198 V N -1.734 118.198 119.914 0.030 0.000 3.019 198 V HA 0.681 4.800 4.120 -0.002 0.000 0.317 198 V C -0.039 176.082 176.094 0.045 0.000 1.094 198 V CA -0.912 61.404 62.300 0.027 0.000 1.000 198 V CB 1.818 33.645 31.823 0.007 0.000 1.060 198 V HN 0.183 nan 8.190 nan 0.000 0.443 199 E N 1.640 121.864 120.200 0.041 0.000 2.409 199 E HA 0.301 4.650 4.350 -0.002 0.000 0.257 199 E C -2.378 174.267 176.600 0.075 0.000 1.150 199 E CA -1.343 55.087 56.400 0.050 0.000 0.942 199 E CB 0.288 30.011 29.700 0.038 0.000 0.979 199 E HN 0.647 nan 8.360 nan 0.000 0.447 200 P HA -0.045 nan 4.420 nan 0.000 0.269 200 P C 0.303 177.660 177.300 0.094 0.000 1.209 200 P CA 0.055 63.206 63.100 0.085 0.000 0.776 200 P CB 0.494 32.231 31.700 0.061 0.000 0.876 201 I N 2.455 123.095 120.570 0.117 0.000 2.353 201 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 201 I C 1.857 178.022 176.117 0.080 0.000 1.119 201 I CA 1.907 63.290 61.300 0.139 0.000 1.417 201 I CB -0.639 37.472 38.000 0.184 0.000 1.078 201 I HN 0.342 nan 8.210 nan 0.000 0.421 202 S N 1.524 117.258 115.700 0.057 0.000 2.382 202 S HA -0.260 4.209 4.470 -0.002 0.000 0.228 202 S C 2.001 176.625 174.600 0.039 0.000 1.027 202 S CA 1.315 59.539 58.200 0.041 0.000 0.991 202 S CB -0.892 62.329 63.200 0.034 0.000 0.823 202 S HN 0.726 nan 8.310 nan 0.000 0.469 203 K N 1.648 122.074 120.400 0.043 0.000 2.148 203 K HA 0.110 4.429 4.320 -0.002 0.000 0.204 203 K C 2.052 178.673 176.600 0.036 0.000 1.050 203 K CA 1.105 57.414 56.287 0.037 0.000 0.942 203 K CB -0.687 31.835 32.500 0.035 0.000 0.724 203 K HN 0.360 nan 8.250 nan 0.000 0.446 204 L N 0.854 122.104 121.223 0.044 0.000 2.046 204 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 204 L C 2.509 179.398 176.870 0.032 0.000 1.077 204 L CA 0.787 55.650 54.840 0.039 0.000 0.747 204 L CB -0.474 41.615 42.059 0.051 0.000 0.896 204 L HN 0.217 nan 8.230 nan 0.000 0.432 205 I N -0.237 120.353 120.570 0.034 0.000 2.252 205 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 205 I C 2.610 178.740 176.117 0.022 0.000 1.102 205 I CA 1.380 62.694 61.300 0.023 0.000 1.385 205 I CB -0.895 37.116 38.000 0.019 0.000 1.064 205 I HN 0.479 nan 8.210 nan 0.000 0.414 206 Q N 1.534 121.349 119.800 0.024 0.000 2.096 206 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 206 Q C 2.068 178.081 176.000 0.021 0.000 0.982 206 Q CA 1.702 57.518 55.803 0.022 0.000 0.850 206 Q CB 0.038 28.789 28.738 0.023 0.000 0.901 206 Q HN 0.415 nan 8.270 nan 0.000 0.422 207 K N -1.029 119.384 120.400 0.022 0.000 2.281 207 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 207 K C 1.020 177.632 176.600 0.021 0.000 1.046 207 K CA 0.746 57.045 56.287 0.020 0.000 0.938 207 K CB -0.096 32.416 32.500 0.020 0.000 0.737 207 K HN 0.529 nan 8.250 nan 0.000 0.458 208 G N 0.694 109.508 108.800 0.022 0.000 2.130 208 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 208 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 208 G C -0.287 174.629 174.900 0.027 0.000 0.999 208 G CA -0.529 44.587 45.100 0.026 0.000 0.686 208 G HN 0.037 nan 8.290 nan 0.000 0.515 209 L N 2.226 123.462 121.223 0.022 0.000 2.525 209 L HA 0.417 4.756 4.340 -0.002 0.000 0.278 209 L C 1.760 178.640 176.870 0.016 0.000 1.218 209 L CA 1.219 56.070 54.840 0.020 0.000 0.878 209 L CB 0.453 42.521 42.059 0.015 0.000 1.127 209 L HN 0.480 nan 8.230 nan 0.000 0.492 210 T N 1.082 115.652 114.554 0.026 0.000 2.788 210 T HA 0.262 4.611 4.350 -0.002 0.000 0.287 210 T C -1.748 172.930 174.700 -0.037 0.000 1.007 210 T CA -1.511 60.603 62.100 0.024 0.000 1.005 210 T CB 0.619 69.555 68.868 0.113 0.000 1.012 210 T HN 0.414 nan 8.240 nan 0.000 0.530 211 P HA -0.143 nan 4.420 nan 0.000 0.216 211 P C 1.346 178.633 177.300 -0.022 0.000 1.157 211 P CA 1.339 64.368 63.100 -0.120 0.000 0.880 211 P CB -0.013 31.521 31.700 -0.276 0.000 0.791 212 E N -0.342 119.873 120.200 0.024 0.000 2.085 212 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 212 E C 1.978 178.580 176.600 0.002 0.000 0.994 212 E CA 1.343 57.761 56.400 0.029 0.000 0.801 212 E CB -0.667 29.070 29.700 0.061 0.000 0.743 212 E HN 0.436 nan 8.360 nan 0.000 0.453 213 E N 0.091 120.296 120.200 0.009 0.000 2.106 213 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 213 E C 2.089 178.677 176.600 -0.020 0.000 0.984 213 E CA 0.678 57.076 56.400 -0.003 0.000 0.806 213 E CB -0.091 29.614 29.700 0.008 0.000 0.750 213 E HN 0.253 nan 8.360 nan 0.000 0.458 214 I N 0.993 121.552 120.570 -0.018 0.000 2.226 214 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 214 I C 2.256 178.315 176.117 -0.097 0.000 1.100 214 I CA 1.028 62.308 61.300 -0.034 0.000 1.374 214 I CB -0.114 37.895 38.000 0.014 0.000 1.057 214 I HN 0.127 nan 8.210 nan 0.000 0.413 215 L N 0.141 121.315 121.223 -0.080 0.000 2.046 215 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 215 L C 2.583 179.395 176.870 -0.097 0.000 1.077 215 L CA 1.502 56.276 54.840 -0.109 0.000 0.747 215 L CB -0.632 41.393 42.059 -0.057 0.000 0.896 215 L HN 0.334 nan 8.230 nan 0.000 0.432 216 E N 0.363 120.522 120.200 -0.068 0.000 2.058 216 E HA -0.314 4.035 4.350 -0.002 0.000 0.194 216 E C 2.027 178.592 176.600 -0.059 0.000 0.997 216 E CA 1.709 58.074 56.400 -0.059 0.000 0.801 216 E CB 0.110 29.784 29.700 -0.044 0.000 0.746 216 E HN 0.339 nan 8.360 nan 0.000 0.450 217 E N -0.047 120.114 120.200 -0.064 0.000 2.077 217 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 217 E C 1.934 178.482 176.600 -0.087 0.000 0.989 217 E CA 1.351 57.715 56.400 -0.060 0.000 0.800 217 E CB -0.151 29.519 29.700 -0.050 0.000 0.746 217 E HN 0.167 nan 8.360 nan 0.000 0.452 218 V N 0.261 120.080 119.914 -0.159 0.000 2.488 218 V HA -0.105 4.014 4.120 -0.002 0.000 0.246 218 V C 2.247 178.267 176.094 -0.124 0.000 1.046 218 V CA 1.295 63.459 62.300 -0.226 0.000 1.053 218 V CB -0.253 31.238 31.823 -0.554 0.000 0.679 218 V HN 0.293 nan 8.190 nan 0.000 0.458 219 L N -0.193 120.988 121.223 -0.071 0.000 2.307 219 L HA 0.280 4.619 4.340 -0.002 0.000 0.211 219 L C 1.866 178.810 176.870 0.123 0.000 1.099 219 L CA 1.031 55.904 54.840 0.055 0.000 0.816 219 L CB -0.326 41.774 42.059 0.068 0.000 0.952 219 L HN 0.524 nan 8.230 nan 0.000 0.455 220 G N 0.862 109.685 108.800 0.038 0.000 2.157 220 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 220 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 220 G C 0.103 175.001 174.900 -0.003 0.000 0.979 220 G CA 0.461 45.588 45.100 0.046 0.000 0.650 220 G HN 0.543 nan 8.290 nan 0.000 0.529 221 E N -1.067 119.088 120.200 -0.075 0.000 2.407 221 E HA 0.608 4.957 4.350 -0.002 0.000 0.279 221 E C -0.739 175.775 176.600 -0.143 0.000 1.012 221 E CA -1.294 55.011 56.400 -0.159 0.000 0.800 221 E CB 0.976 30.467 29.700 -0.348 0.000 1.276 221 E HN 0.076 nan 8.360 nan 0.000 0.452 222 K N 2.149 122.474 120.400 -0.125 0.000 2.368 222 K HA 0.237 4.556 4.320 -0.002 0.000 0.282 222 K C -1.988 174.542 176.600 -0.117 0.000 1.035 222 K CA -1.401 54.830 56.287 -0.094 0.000 0.973 222 K CB 0.568 33.025 32.500 -0.070 0.000 0.957 222 K HN 0.405 nan 8.250 nan 0.000 0.474 223 P HA 0.049 nan 4.420 nan 0.000 0.276 223 P C -0.950 176.306 177.300 -0.073 0.000 1.244 223 P CA -0.351 62.695 63.100 -0.089 0.000 0.801 223 P CB 0.718 32.379 31.700 -0.065 0.000 1.006 224 E N 1.921 122.078 120.200 -0.072 0.000 2.180 224 E HA 0.178 4.527 4.350 -0.002 0.000 0.283 224 E C -0.309 176.262 176.600 -0.049 0.000 1.061 224 E CA -0.650 55.717 56.400 -0.055 0.000 0.861 224 E CB 0.248 29.916 29.700 -0.053 0.000 1.056 224 E HN 0.222 nan 8.360 nan 0.000 0.407 225 I N 6.630 127.179 120.570 -0.035 0.000 2.396 225 I HA -0.018 4.151 4.170 -0.002 0.000 0.289 225 I C 1.085 177.186 176.117 -0.026 0.000 1.056 225 I CA 0.291 61.576 61.300 -0.025 0.000 1.365 225 I CB 0.823 38.821 38.000 -0.004 0.000 1.407 225 I HN 0.778 nan 8.210 nan 0.000 0.509 226 L N 4.440 125.643 121.223 -0.034 0.000 2.357 226 L HA 0.263 4.602 4.340 -0.002 0.000 0.211 226 L C 0.765 177.630 176.870 -0.009 0.000 1.075 226 L CA 0.461 55.285 54.840 -0.027 0.000 0.830 226 L CB 0.232 42.266 42.059 -0.043 0.000 0.996 226 L HN 0.641 nan 8.230 nan 0.000 0.467 227 E N -0.165 120.036 120.200 0.002 0.000 2.378 227 E HA 0.239 4.588 4.350 -0.002 0.000 0.283 227 E C -1.327 175.302 176.600 0.049 0.000 0.979 227 E CA -0.364 56.050 56.400 0.022 0.000 0.795 227 E CB 1.986 31.704 29.700 0.031 0.000 1.221 227 E HN 0.000 nan 8.360 nan 0.000 0.428 228 T N 0.998 115.583 114.554 0.051 0.000 2.887 228 T HA 0.786 5.135 4.350 -0.002 0.000 0.288 228 T C -0.061 174.684 174.700 0.076 0.000 1.021 228 T CA -0.892 61.265 62.100 0.095 0.000 1.000 228 T CB 1.173 70.076 68.868 0.057 0.000 1.034 228 T HN 0.520 nan 8.240 nan 0.000 0.467 229 M N 0.354 120.030 119.600 0.127 0.000 2.421 229 M HA 0.649 5.128 4.480 -0.002 0.000 0.287 229 M C -3.316 173.060 176.300 0.127 0.000 1.183 229 M CA -2.161 53.193 55.300 0.091 0.000 0.916 229 M CB 2.119 34.764 32.600 0.074 0.000 1.701 229 M HN 0.231 nan 8.290 nan 0.000 0.470 230 P HA 0.314 nan 4.420 nan 0.000 0.272 230 P C -0.930 176.419 177.300 0.083 0.000 1.223 230 P CA -0.476 62.678 63.100 0.090 0.000 0.784 230 P CB 0.900 32.623 31.700 0.040 0.000 0.923 231 V N -0.052 119.917 119.914 0.093 0.000 3.078 231 V HA 0.945 5.064 4.120 -0.002 0.000 0.311 231 V C -0.767 175.372 176.094 0.074 0.000 1.138 231 V CA -1.070 61.272 62.300 0.070 0.000 1.007 231 V CB 2.388 34.252 31.823 0.067 0.000 1.045 231 V HN 0.778 nan 8.190 nan 0.000 0.432 232 R N 1.872 122.416 120.500 0.073 0.000 2.712 232 R HA 0.557 4.896 4.340 -0.002 0.000 0.272 232 R C -1.886 174.500 176.300 0.144 0.000 1.032 232 R CA -0.797 55.373 56.100 0.118 0.000 0.874 232 R CB 1.412 31.779 30.300 0.111 0.000 1.256 232 R HN 0.777 nan 8.270 nan 0.000 0.468 233 F N 1.979 121.976 119.950 0.078 0.000 2.445 233 F HA 0.371 4.897 4.527 -0.002 0.000 0.359 233 F C -0.558 175.328 175.800 0.143 0.000 1.101 233 F CA 0.435 58.490 58.000 0.093 0.000 1.177 233 F CB 0.608 39.654 39.000 0.078 0.000 1.110 233 F HN 0.677 nan 8.300 nan 0.000 0.522 234 H N 5.095 124.060 119.070 -0.176 0.000 2.947 234 H HA 0.362 4.917 4.556 -0.002 0.000 0.354 234 H C -1.648 173.585 175.328 -0.159 0.000 1.085 234 H CA -1.030 55.006 56.048 -0.020 0.000 1.253 234 H CB 1.307 31.059 29.762 -0.016 0.000 1.757 234 H HN 0.838 nan 8.280 nan 0.000 0.523 235 C N 7.746 126.739 119.300 -0.512 0.000 2.345 235 C HA 0.500 4.959 4.460 -0.002 0.000 0.323 235 C C -1.702 172.930 174.990 -0.596 0.000 1.276 235 C CA -1.688 57.059 59.018 -0.452 0.000 1.543 235 C CB 0.746 28.430 27.740 -0.094 0.000 2.211 235 C HN 0.828 nan 8.230 nan 0.000 0.493 236 P HA 0.105 nan 4.420 nan 0.000 0.253 236 P C 0.768 178.036 177.300 -0.053 0.000 1.260 236 P CA 0.030 63.015 63.100 -0.192 0.000 0.800 236 P CB -0.957 30.711 31.700 -0.052 0.000 1.162 237 C N 0.174 119.467 119.300 -0.011 0.000 2.801 237 C HA 0.553 5.013 4.460 -0.002 0.000 0.376 237 C C 0.763 175.839 174.990 0.143 0.000 1.323 237 C CA -0.235 58.843 59.018 0.101 0.000 2.170 237 C CB -0.804 27.125 27.740 0.314 0.000 2.650 237 C HN 0.472 nan 8.230 nan 0.000 0.736 238 S N -0.296 115.447 115.700 0.073 0.000 2.611 238 S HA 0.356 4.825 4.470 -0.002 0.000 0.268 238 S C 0.052 174.429 174.600 -0.372 0.000 1.156 238 S CA -0.421 57.766 58.200 -0.022 0.000 0.817 238 S CB 1.300 64.500 63.200 0.000 0.000 1.122 238 S HN 1.042 nan 8.310 nan 0.000 0.466 239 K N 0.587 120.688 120.400 -0.497 0.000 2.211 239 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 239 K C 1.803 178.367 176.600 -0.061 0.000 1.047 239 K CA 1.942 57.932 56.287 -0.494 0.000 0.935 239 K CB -0.284 32.069 32.500 -0.245 0.000 0.728 239 K HN 0.741 nan 8.250 nan 0.000 0.452 240 E N 0.666 120.833 120.200 -0.054 0.000 2.110 240 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 240 E C 2.103 178.675 176.600 -0.047 0.000 0.988 240 E CA 1.063 57.460 56.400 -0.004 0.000 0.804 240 E CB -0.038 29.651 29.700 -0.017 0.000 0.745 240 E HN 0.268 nan 8.360 nan 0.000 0.458 241 R N -0.550 119.857 120.500 -0.155 0.000 2.091 241 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 241 R C 1.894 177.946 176.300 -0.412 0.000 1.136 241 R CA 1.916 57.821 56.100 -0.326 0.000 0.959 241 R CB -0.345 29.649 30.300 -0.510 0.000 0.856 241 R HN 0.216 nan 8.270 nan 0.000 0.437 242 F N 0.792 120.718 119.950 -0.040 0.000 2.293 242 F HA 0.016 4.542 4.527 -0.002 0.000 0.297 242 F C 2.458 178.244 175.800 -0.023 0.000 1.089 242 F CA 1.223 59.233 58.000 0.017 0.000 1.377 242 F CB -0.408 38.656 39.000 0.108 0.000 1.051 242 F HN 0.195 nan 8.300 nan 0.000 0.511 243 E N 0.270 120.611 120.200 0.234 0.000 2.038 243 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 243 E C 1.989 178.568 176.600 -0.035 0.000 1.000 243 E CA 2.065 58.516 56.400 0.084 0.000 0.803 243 E CB -0.148 29.705 29.700 0.254 0.000 0.750 243 E HN 0.269 nan 8.360 nan 0.000 0.448 244 T N 0.531 115.069 114.554 -0.027 0.000 2.720 244 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 244 T C 1.799 176.459 174.700 -0.067 0.000 1.037 244 T CA 1.379 63.449 62.100 -0.051 0.000 1.144 244 T CB -0.308 68.522 68.868 -0.064 0.000 0.864 244 T HN 0.358 nan 8.240 nan 0.000 0.444 245 A N 0.862 123.633 122.820 -0.082 0.000 1.898 245 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 245 A C 2.286 179.832 177.584 -0.063 0.000 1.181 245 A CA 1.026 53.025 52.037 -0.064 0.000 0.620 245 A CB -0.672 18.300 19.000 -0.046 0.000 0.819 245 A HN 0.517 nan 8.150 nan 0.000 0.442 246 I N -0.418 120.087 120.570 -0.108 0.000 2.226 246 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 246 I C 2.354 178.406 176.117 -0.109 0.000 1.100 246 I CA 0.980 62.189 61.300 -0.152 0.000 1.374 246 I CB -0.312 37.486 38.000 -0.337 0.000 1.057 246 I HN 0.296 nan 8.210 nan 0.000 0.413 247 L N 0.466 121.633 121.223 -0.093 0.000 2.043 247 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 247 L C 2.526 179.369 176.870 -0.045 0.000 1.075 247 L CA 1.734 56.539 54.840 -0.058 0.000 0.752 247 L CB -1.041 40.994 42.059 -0.040 0.000 0.891 247 L HN 0.336 nan 8.230 nan 0.000 0.432 248 G N -0.616 108.157 108.800 -0.044 0.000 2.625 248 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.214 248 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.214 248 G C 1.501 176.383 174.900 -0.031 0.000 1.132 248 G CA 0.188 45.267 45.100 -0.034 0.000 0.782 248 G HN 0.294 nan 8.290 nan 0.000 0.538 249 L N 0.074 121.275 121.223 -0.036 0.000 2.395 249 L HA 0.250 4.589 4.340 -0.002 0.000 0.218 249 L C 1.570 178.424 176.870 -0.025 0.000 1.130 249 L CA 0.347 55.168 54.840 -0.030 0.000 0.826 249 L CB -0.711 41.327 42.059 -0.036 0.000 0.941 249 L HN 0.354 nan 8.230 nan 0.000 0.451 250 G N 0.300 109.085 108.800 -0.026 0.000 2.755 250 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.686 250 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.686 250 G C 0.315 175.203 174.900 -0.020 0.000 1.427 250 G CA -0.135 44.953 45.100 -0.020 0.000 0.873 250 G HN 0.156 nan 8.290 nan 0.000 0.580 251 K N 0.479 120.870 120.400 -0.015 0.000 2.044 251 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 251 K C 2.577 179.170 176.600 -0.011 0.000 1.049 251 K CA 1.757 58.037 56.287 -0.012 0.000 0.927 251 K CB -0.090 32.406 32.500 -0.008 0.000 0.713 251 K HN 0.530 nan 8.250 nan 0.000 0.443 252 K N 1.574 121.968 120.400 -0.010 0.000 2.009 252 K HA -0.212 4.107 4.320 -0.002 0.000 0.210 252 K C 1.922 178.516 176.600 -0.010 0.000 1.049 252 K CA 1.797 58.079 56.287 -0.009 0.000 0.929 252 K CB 0.035 32.530 32.500 -0.008 0.000 0.714 252 K HN 0.193 nan 8.250 nan 0.000 0.440 253 E N 0.431 120.623 120.200 -0.014 0.000 2.077 253 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 253 E C 2.120 178.709 176.600 -0.019 0.000 0.989 253 E CA 1.288 57.679 56.400 -0.015 0.000 0.800 253 E CB -0.113 29.576 29.700 -0.018 0.000 0.746 253 E HN 0.365 nan 8.360 nan 0.000 0.452 254 I N 1.012 121.568 120.570 -0.024 0.000 2.226 254 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 254 I C 2.664 178.772 176.117 -0.014 0.000 1.100 254 I CA 1.129 62.413 61.300 -0.027 0.000 1.374 254 I CB -0.188 37.792 38.000 -0.033 0.000 1.057 254 I HN 0.108 nan 8.210 nan 0.000 0.413 255 Q N 1.185 120.980 119.800 -0.009 0.000 2.172 255 Q HA -0.202 4.137 4.340 -0.002 0.000 0.200 255 Q C 1.623 177.622 176.000 -0.002 0.000 0.964 255 Q CA 1.655 57.456 55.803 -0.003 0.000 0.855 255 Q CB -0.130 28.607 28.738 -0.002 0.000 0.918 255 Q HN 0.370 nan 8.270 nan 0.000 0.444 256 D N -0.263 120.135 120.400 -0.004 0.000 2.116 256 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 256 D C 1.774 178.074 176.300 -0.000 0.000 0.998 256 D CA 1.568 55.567 54.000 -0.002 0.000 0.836 256 D CB -0.200 40.597 40.800 -0.004 0.000 0.951 256 D HN 0.373 nan 8.370 nan 0.000 0.449 257 M N -0.087 119.511 119.600 -0.003 0.000 2.065 257 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 257 M C 2.331 178.636 176.300 0.010 0.000 1.069 257 M CA 1.268 56.569 55.300 0.001 0.000 1.110 257 M CB -0.249 32.347 32.600 -0.007 0.000 1.328 257 M HN 0.003 nan 8.290 nan 0.000 0.405 258 I N -0.468 120.107 120.570 0.009 0.000 2.226 258 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 258 I C 2.465 178.590 176.117 0.013 0.000 1.100 258 I CA 1.343 62.653 61.300 0.015 0.000 1.374 258 I CB -0.403 37.605 38.000 0.014 0.000 1.057 258 I HN 0.300 nan 8.210 nan 0.000 0.413 259 E N 1.394 121.599 120.200 0.009 0.000 2.028 259 E HA -0.200 4.149 4.350 -0.002 0.000 0.190 259 E C 1.961 178.566 176.600 0.007 0.000 0.984 259 E CA 1.528 57.932 56.400 0.007 0.000 0.800 259 E CB -0.002 29.701 29.700 0.005 0.000 0.758 259 E HN 0.435 nan 8.360 nan 0.000 0.448 260 E N -0.370 119.834 120.200 0.007 0.000 2.216 260 E HA -0.061 4.288 4.350 -0.002 0.000 0.192 260 E C 0.842 177.448 176.600 0.009 0.000 0.988 260 E CA 1.199 57.603 56.400 0.006 0.000 0.834 260 E CB 0.225 29.928 29.700 0.005 0.000 0.772 260 E HN 0.285 nan 8.360 nan 0.000 0.479 261 D N -1.719 118.688 120.400 0.012 0.000 2.457 261 D HA 0.104 4.743 4.640 -0.002 0.000 0.254 261 D C 1.245 177.557 176.300 0.020 0.000 1.097 261 D CA 0.807 54.816 54.000 0.016 0.000 0.870 261 D CB 0.947 41.758 40.800 0.018 0.000 1.253 261 D HN 0.205 nan 8.370 nan 0.000 0.500 262 G N 1.807 110.620 108.800 0.022 0.000 2.162 262 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 262 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 262 G C 0.247 175.170 174.900 0.038 0.000 0.976 262 G CA 1.163 46.278 45.100 0.026 0.000 0.655 262 G HN 0.550 nan 8.290 nan 0.000 0.533 263 Q N -3.085 116.743 119.800 0.047 0.000 3.077 263 Q HA 0.671 5.010 4.340 -0.002 0.000 0.317 263 Q C -1.091 174.957 176.000 0.080 0.000 0.864 263 Q CA -0.525 55.322 55.803 0.074 0.000 0.808 263 Q CB 0.375 29.153 28.738 0.067 0.000 1.532 263 Q HN 1.875 nan 8.270 nan 0.000 0.474 264 A N 0.401 123.299 122.820 0.130 0.000 2.517 264 A HA 0.644 4.963 4.320 -0.002 0.000 0.297 264 A C -1.753 175.954 177.584 0.205 0.000 1.050 264 A CA -0.418 51.694 52.037 0.125 0.000 0.694 264 A CB 2.210 21.250 19.000 0.067 0.000 1.277 264 A HN 0.634 nan 8.150 nan 0.000 0.400 265 E N 1.649 121.928 120.200 0.131 0.000 2.158 265 E HA 0.665 5.014 4.350 -0.002 0.000 0.271 265 E C -0.391 176.271 176.600 0.105 0.000 0.911 265 E CA -0.598 55.874 56.400 0.119 0.000 0.767 265 E CB 1.517 31.239 29.700 0.037 0.000 1.120 265 E HN 0.947 nan 8.360 nan 0.000 0.405 266 A N 3.622 126.524 122.820 0.135 0.000 2.330 266 A HA 0.609 4.928 4.320 -0.002 0.000 0.327 266 A C -1.054 176.398 177.584 -0.220 0.000 1.155 266 A CA -0.628 51.408 52.037 -0.001 0.000 0.803 266 A CB 1.427 20.480 19.000 0.088 0.000 1.208 266 A HN 0.403 nan 8.150 nan 0.000 0.477 267 V N 1.454 121.208 119.914 -0.266 0.000 2.531 267 V HA 0.311 4.430 4.120 -0.002 0.000 0.301 267 V C -0.015 175.977 176.094 -0.170 0.000 1.034 267 V CA -0.842 61.322 62.300 -0.226 0.000 0.865 267 V CB 1.273 33.043 31.823 -0.089 0.000 0.995 267 V HN 1.061 nan 8.190 nan 0.000 0.424 268 C N 5.171 124.416 119.300 -0.092 0.000 2.576 268 C HA 0.350 4.809 4.460 -0.002 0.000 0.401 268 C C 1.907 176.989 174.990 0.154 0.000 1.314 268 C CA 0.101 59.278 59.018 0.264 0.000 1.855 268 C CB -0.769 27.199 27.740 0.380 0.000 2.537 268 C HN 1.147 nan 8.230 nan 0.000 0.578 269 H N 2.857 121.991 119.070 0.107 0.000 2.495 269 H HA 0.020 4.575 4.556 -0.002 0.000 0.287 269 H C 1.309 176.513 175.328 -0.205 0.000 1.033 269 H CA 1.429 57.406 56.048 -0.120 0.000 1.307 269 H CB -0.384 29.199 29.762 -0.297 0.000 1.401 269 H HN 0.615 nan 8.280 nan 0.000 0.555 270 F N 1.222 120.768 119.950 -0.674 0.000 2.163 270 F HA -0.061 4.465 4.527 -0.002 0.000 0.297 270 F C 2.105 178.072 175.800 0.279 0.000 1.094 270 F CA 1.206 59.070 58.000 -0.226 0.000 1.290 270 F CB 0.002 38.869 39.000 -0.223 0.000 1.017 270 F HN 0.581 nan 8.300 nan 0.000 0.483 271 C N -2.355 117.169 119.300 0.372 0.000 3.642 271 C HA 0.423 4.882 4.460 -0.002 0.000 0.305 271 C C 1.014 175.931 174.990 -0.122 0.000 1.492 271 C CA -0.140 59.025 59.018 0.244 0.000 1.809 271 C CB -0.989 26.951 27.740 0.334 0.000 2.639 271 C HN 0.551 nan 8.230 nan 0.000 0.672 272 N N 1.277 119.950 118.700 -0.046 0.000 2.708 272 N HA -0.232 4.507 4.740 -0.002 0.000 0.251 272 N C -0.398 175.012 175.510 -0.167 0.000 1.123 272 N CA 1.374 54.358 53.050 -0.110 0.000 0.739 272 N CB -1.434 36.931 38.487 -0.205 0.000 1.113 272 N HN 0.904 nan 8.380 nan 0.000 0.561 273 E N 0.879 120.981 120.200 -0.163 0.000 2.384 273 E HA 0.191 4.540 4.350 -0.002 0.000 0.266 273 E C -0.417 175.889 176.600 -0.490 0.000 1.012 273 E CA 0.299 56.505 56.400 -0.323 0.000 0.901 273 E CB 0.510 30.023 29.700 -0.312 0.000 0.967 273 E HN 0.183 nan 8.360 nan 0.000 0.435 274 K N 3.841 123.903 120.400 -0.564 0.000 2.307 274 K HA 0.290 4.609 4.320 -0.002 0.000 0.263 274 K C -1.250 174.983 176.600 -0.610 0.000 0.973 274 K CA -0.681 55.331 56.287 -0.459 0.000 0.846 274 K CB 1.103 33.454 32.500 -0.248 0.000 1.100 274 K HN 0.451 nan 8.250 nan 0.000 0.438 275 Y N 2.234 122.429 120.300 -0.175 0.000 2.341 275 Y HA 0.295 4.844 4.550 -0.002 0.000 0.338 275 Y C -0.141 175.670 175.900 -0.147 0.000 0.965 275 Y CA -1.002 56.992 58.100 -0.176 0.000 1.108 275 Y CB 1.290 39.652 38.460 -0.164 0.000 1.180 275 Y HN 0.295 nan 8.280 nan 0.000 0.458 276 L N 5.189 126.360 121.223 -0.086 0.000 2.296 276 L HA 0.527 4.866 4.340 -0.002 0.000 0.286 276 L C -1.705 175.051 176.870 -0.190 0.000 1.023 276 L CA -0.572 54.237 54.840 -0.051 0.000 0.812 276 L CB 0.591 42.623 42.059 -0.044 0.000 1.223 276 L HN 0.580 nan 8.230 nan 0.000 0.421 277 F N 2.997 122.975 119.950 0.047 0.000 2.361 277 F HA 0.282 4.808 4.527 -0.002 0.000 0.364 277 F C 1.171 176.988 175.800 0.029 0.000 1.117 277 F CA -0.490 57.536 58.000 0.043 0.000 1.071 277 F CB 1.763 40.791 39.000 0.047 0.000 1.188 277 F HN 0.533 nan 8.300 nan 0.000 0.464 278 T N -0.778 113.856 114.554 0.133 0.000 2.701 278 T HA 0.105 4.454 4.350 -0.002 0.000 0.303 278 T C 1.440 176.201 174.700 0.102 0.000 1.030 278 T CA -0.646 61.506 62.100 0.087 0.000 1.010 278 T CB 0.984 69.882 68.868 0.049 0.000 1.007 278 T HN 0.696 nan 8.240 nan 0.000 0.532 279 K N 0.420 120.860 120.400 0.067 0.000 2.032 279 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 279 K C 2.284 178.918 176.600 0.057 0.000 1.048 279 K CA 1.711 58.032 56.287 0.056 0.000 0.927 279 K CB -0.149 32.374 32.500 0.037 0.000 0.712 279 K HN 0.756 nan 8.250 nan 0.000 0.441 280 E N 0.760 120.991 120.200 0.052 0.000 2.077 280 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 280 E C 1.818 178.457 176.600 0.066 0.000 0.989 280 E CA 1.291 57.720 56.400 0.048 0.000 0.800 280 E CB -0.421 29.301 29.700 0.037 0.000 0.746 280 E HN 0.459 nan 8.360 nan 0.000 0.452 281 E N 0.988 121.244 120.200 0.094 0.000 2.058 281 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 281 E C 2.364 179.049 176.600 0.141 0.000 0.997 281 E CA 1.049 57.534 56.400 0.141 0.000 0.801 281 E CB -0.167 29.660 29.700 0.212 0.000 0.746 281 E HN 0.184 nan 8.360 nan 0.000 0.450 282 L N 0.721 122.022 121.223 0.129 0.000 2.083 282 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 282 L C 2.334 179.227 176.870 0.038 0.000 1.083 282 L CA 1.203 56.084 54.840 0.067 0.000 0.752 282 L CB -0.350 41.742 42.059 0.055 0.000 0.899 282 L HN 0.179 nan 8.230 nan 0.000 0.433 283 E N -0.062 120.162 120.200 0.041 0.000 2.085 283 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 283 E C 2.194 178.810 176.600 0.027 0.000 0.994 283 E CA 1.086 57.503 56.400 0.028 0.000 0.801 283 E CB -0.334 29.383 29.700 0.028 0.000 0.743 283 E HN 0.561 nan 8.360 nan 0.000 0.453 284 G N 1.167 109.990 108.800 0.038 0.000 2.440 284 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 284 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 284 G C 1.549 176.467 174.900 0.029 0.000 1.154 284 G CA 0.686 45.808 45.100 0.037 0.000 0.767 284 G HN 0.096 nan 8.290 nan 0.000 0.552 285 L N -0.308 120.932 121.223 0.029 0.000 2.095 285 L HA 0.066 4.405 4.340 -0.002 0.000 0.204 285 L C 2.895 179.762 176.870 -0.005 0.000 1.080 285 L CA 0.949 55.793 54.840 0.008 0.000 0.759 285 L CB -0.428 41.620 42.059 -0.018 0.000 0.914 285 L HN 0.183 nan 8.230 nan 0.000 0.439 286 R N 0.597 121.094 120.500 -0.004 0.000 2.091 286 R HA -0.196 4.143 4.340 -0.002 0.000 0.238 286 R C 1.543 177.842 176.300 -0.001 0.000 1.136 286 R CA 2.102 58.198 56.100 -0.006 0.000 0.959 286 R CB -0.193 30.106 30.300 -0.003 0.000 0.856 286 R HN 0.334 nan 8.270 nan 0.000 0.437 287 D N -0.048 120.355 120.400 0.005 0.000 2.234 287 D HA -0.142 4.497 4.640 -0.002 0.000 0.205 287 D C 1.798 178.101 176.300 0.004 0.000 0.962 287 D CA 0.781 54.785 54.000 0.005 0.000 0.855 287 D CB -0.092 40.713 40.800 0.009 0.000 0.951 287 D HN 0.453 nan 8.370 nan 0.000 0.500 288 Q N 0.237 120.040 119.800 0.005 0.000 2.096 288 Q HA -0.062 4.277 4.340 -0.002 0.000 0.197 288 Q C 0.704 176.704 176.000 -0.001 0.000 0.964 288 Q CA 0.752 56.557 55.803 0.004 0.000 0.838 288 Q CB 0.117 28.860 28.738 0.008 0.000 0.906 288 Q HN 0.010 nan 8.270 nan 0.000 0.444 289 T N 1.089 115.640 114.554 -0.005 0.000 2.916 289 T HA 0.065 4.414 4.350 -0.002 0.000 0.303 289 T C -0.114 174.581 174.700 -0.007 0.000 1.025 289 T CA -0.138 61.956 62.100 -0.010 0.000 1.142 289 T CB 0.843 69.701 68.868 -0.017 0.000 0.947 289 T HN 0.291 nan 8.240 nan 0.000 0.544 290 T N 0.000 114.549 114.554 -0.008 0.000 3.816 290 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 290 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 290 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 290 T HN 0.000 nan 8.240 nan 0.000 0.658