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 1jja_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGXXXX XXXXXXXXXX XXXNLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.029 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 2 P HA 0.237 nan 4.420 nan 0.000 0.275 2 P C -1.240 176.024 177.300 -0.060 0.000 1.228 2 P CA -0.399 62.670 63.100 -0.051 0.000 0.786 2 P CB 0.377 32.042 31.700 -0.059 0.000 0.927 3 N N 1.811 120.468 118.700 -0.072 0.000 2.420 3 N HA 0.251 4.991 4.740 0.000 0.000 0.249 3 N C -0.630 174.808 175.510 -0.121 0.000 1.033 3 N CA -0.166 52.836 53.050 -0.081 0.000 0.944 3 N CB 0.132 38.573 38.487 -0.075 0.000 1.113 3 N HN 0.242 nan 8.380 nan 0.000 0.502 4 I N 1.795 122.300 120.570 -0.108 0.000 2.354 4 I HA 0.249 4.419 4.170 0.000 0.000 0.292 4 I C 0.162 176.209 176.117 -0.116 0.000 0.989 4 I CA -0.491 60.728 61.300 -0.135 0.000 1.188 4 I CB 1.368 39.309 38.000 -0.099 0.000 1.342 4 I HN 0.341 nan 8.210 nan 0.000 0.457 5 T N 7.213 121.665 114.554 -0.170 0.000 2.738 5 T HA 0.503 4.853 4.350 0.000 0.000 0.298 5 T C 0.455 175.185 174.700 0.051 0.000 0.962 5 T CA -0.286 61.776 62.100 -0.062 0.000 0.972 5 T CB 0.497 69.317 68.868 -0.080 0.000 0.928 5 T HN 0.248 nan 8.240 nan 0.000 0.474 6 I N 4.504 125.104 120.570 0.050 0.000 2.322 6 I HA 0.226 4.396 4.170 0.000 0.000 0.292 6 I C -0.019 176.153 176.117 0.092 0.000 1.060 6 I CA -0.405 60.936 61.300 0.069 0.000 1.309 6 I CB 0.548 38.574 38.000 0.042 0.000 1.415 6 I HN 0.385 nan 8.210 nan 0.000 0.492 7 L N 6.964 128.258 121.223 0.118 0.000 2.257 7 L HA 0.554 4.894 4.340 0.000 0.000 0.290 7 L C 0.398 177.312 176.870 0.072 0.000 1.044 7 L CA -0.372 54.527 54.840 0.098 0.000 0.810 7 L CB 1.251 43.371 42.059 0.103 0.000 1.193 7 L HN 0.631 nan 8.230 nan 0.000 0.425 8 A N 1.750 124.603 122.820 0.055 0.000 2.303 8 A HA 0.629 4.949 4.320 0.000 0.000 0.317 8 A C 0.664 178.266 177.584 0.031 0.000 1.149 8 A CA -0.200 51.863 52.037 0.043 0.000 0.822 8 A CB 0.981 20.001 19.000 0.033 0.000 1.131 8 A HN 0.785 nan 8.150 nan 0.000 0.493 9 T N -1.611 112.952 114.554 0.016 0.000 3.058 9 T HA 0.549 4.899 4.350 0.000 0.000 0.278 9 T C 0.619 175.287 174.700 -0.054 0.000 0.974 9 T CA 0.647 62.737 62.100 -0.016 0.000 0.893 9 T CB -0.063 68.793 68.868 -0.020 0.000 1.138 9 T HN 1.633 nan 8.240 nan 0.000 0.529 10 G N -0.018 108.760 108.800 -0.037 0.000 2.664 10 G HA2 0.597 4.557 3.960 0.000 0.000 0.303 10 G HA3 0.597 4.557 3.960 0.000 0.000 0.303 10 G C -0.072 174.820 174.900 -0.014 0.000 1.243 10 G CA -0.249 44.828 45.100 -0.039 0.000 0.826 10 G HN 0.407 nan 8.290 nan 0.000 0.498 11 G N -0.955 107.839 108.800 -0.011 0.000 2.732 11 G HA2 0.446 4.406 3.960 0.000 0.000 0.244 11 G HA3 0.446 4.406 3.960 0.000 0.000 0.244 11 G C 0.570 175.476 174.900 0.011 0.000 1.226 11 G CA 0.931 46.032 45.100 0.001 0.000 0.860 11 G HN 1.087 nan 8.290 nan 0.000 0.583 12 T N -1.037 113.526 114.554 0.016 0.000 2.907 12 T HA 0.237 4.587 4.350 0.000 0.000 0.298 12 T C 1.486 176.204 174.700 0.030 0.000 1.017 12 T CA -0.041 62.073 62.100 0.024 0.000 1.118 12 T CB 0.315 69.197 68.868 0.024 0.000 0.948 12 T HN 0.695 nan 8.240 nan 0.000 0.531 13 I N 1.788 122.380 120.570 0.037 0.000 3.875 13 I HA 0.644 4.814 4.170 0.000 0.000 0.329 13 I C 0.359 176.506 176.117 0.050 0.000 1.295 13 I CA -0.702 60.626 61.300 0.045 0.000 1.129 13 I CB -0.144 37.887 38.000 0.052 0.000 1.008 13 I HN 0.585 nan 8.210 nan 0.000 0.413 14 A N 1.121 123.968 122.820 0.045 0.000 2.465 14 A HA 0.787 5.107 4.320 0.000 0.000 0.292 14 A C -0.160 177.446 177.584 0.037 0.000 1.041 14 A CA -0.041 52.025 52.037 0.047 0.000 0.718 14 A CB 0.963 19.998 19.000 0.058 0.000 1.266 14 A HN 0.706 nan 8.150 nan 0.000 0.403 15 G N 0.870 109.689 108.800 0.033 0.000 2.693 15 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 15 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 15 G C -0.184 174.728 174.900 0.020 0.000 1.378 15 G CA 0.107 45.222 45.100 0.025 0.000 1.120 15 G HN 1.738 nan 8.290 nan 0.000 0.609 35 L N 1.090 122.330 121.223 0.028 0.000 2.468 35 L HA -0.056 4.284 4.340 0.000 0.000 0.225 35 L C 2.158 179.051 176.870 0.038 0.000 1.139 35 L CA 1.070 55.931 54.840 0.034 0.000 0.792 35 L CB -0.960 41.122 42.059 0.038 0.000 0.916 35 L HN 0.477 nan 8.230 nan 0.000 0.446 36 V N -0.390 119.544 119.914 0.033 0.000 2.490 36 V HA -0.283 3.837 4.120 0.000 0.000 0.250 36 V C 1.960 178.074 176.094 0.035 0.000 1.061 36 V CA 2.053 64.374 62.300 0.035 0.000 1.064 36 V CB -0.354 31.485 31.823 0.027 0.000 0.670 36 V HN 0.652 nan 8.190 nan 0.000 0.461 37 N N -0.519 118.198 118.700 0.029 0.000 2.446 37 N HA 0.081 4.821 4.740 0.000 0.000 0.179 37 N C 1.704 177.231 175.510 0.027 0.000 1.054 37 N CA 0.846 53.911 53.050 0.026 0.000 0.905 37 N CB -0.084 38.416 38.487 0.020 0.000 0.973 37 N HN 0.506 nan 8.380 nan 0.000 0.448 38 A N 0.350 123.189 122.820 0.032 0.000 1.975 38 A HA 0.098 4.418 4.320 0.000 0.000 0.215 38 A C 0.877 178.486 177.584 0.041 0.000 1.170 38 A CA 0.723 52.780 52.037 0.033 0.000 0.656 38 A CB 0.393 19.415 19.000 0.035 0.000 0.821 38 A HN 0.063 nan 8.150 nan 0.000 0.449 39 V N 0.916 120.862 119.914 0.053 0.000 2.320 39 V HA 0.191 4.311 4.120 0.000 0.000 0.257 39 V C -2.063 174.075 176.094 0.073 0.000 0.996 39 V CA -0.852 61.489 62.300 0.070 0.000 0.928 39 V CB 0.994 32.880 31.823 0.106 0.000 1.169 39 V HN 0.172 nan 8.190 nan 0.000 0.475 40 P HA -0.220 nan 4.420 nan 0.000 0.217 40 P C 1.557 178.898 177.300 0.069 0.000 1.151 40 P CA 1.358 64.487 63.100 0.048 0.000 0.849 40 P CB 0.306 32.024 31.700 0.030 0.000 0.787 41 Q N -1.421 118.427 119.800 0.080 0.000 2.234 41 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 41 Q C 1.919 178.063 176.000 0.240 0.000 0.980 41 Q CA 0.937 56.818 55.803 0.131 0.000 0.869 41 Q CB -1.007 27.752 28.738 0.036 0.000 0.912 41 Q HN 0.148 nan 8.270 nan 0.000 0.436 42 L N 0.678 122.027 121.223 0.211 0.000 2.051 42 L HA -0.250 4.090 4.340 0.000 0.000 0.214 42 L C 1.656 178.578 176.870 0.086 0.000 1.076 42 L CA 1.881 56.815 54.840 0.156 0.000 0.758 42 L CB -0.449 41.671 42.059 0.101 0.000 0.890 42 L HN 0.141 nan 8.230 nan 0.000 0.433 43 K N -0.757 119.687 120.400 0.075 0.000 2.362 43 K HA -0.125 4.195 4.320 0.000 0.000 0.200 43 K C 1.472 178.099 176.600 0.045 0.000 1.046 43 K CA 0.919 57.233 56.287 0.046 0.000 0.952 43 K CB -0.142 32.381 32.500 0.038 0.000 0.753 43 K HN 0.330 nan 8.250 nan 0.000 0.466 44 D N 0.777 121.220 120.400 0.071 0.000 2.269 44 D HA -0.089 4.551 4.640 0.000 0.000 0.208 44 D C 1.648 177.972 176.300 0.040 0.000 0.963 44 D CA 0.967 55.005 54.000 0.064 0.000 0.864 44 D CB 0.181 41.040 40.800 0.098 0.000 0.936 44 D HN 0.423 nan 8.370 nan 0.000 0.505 45 I N -3.669 116.914 120.570 0.021 0.000 4.227 45 I HA 0.529 4.699 4.170 0.000 0.000 0.334 45 I C 0.248 176.340 176.117 -0.041 0.000 1.341 45 I CA -0.238 61.047 61.300 -0.025 0.000 1.123 45 I CB 0.696 38.645 38.000 -0.085 0.000 1.097 45 I HN -0.187 nan 8.210 nan 0.000 0.399 46 A N 1.111 123.913 122.820 -0.029 0.000 2.567 46 A HA 0.535 4.855 4.320 0.000 0.000 0.291 46 A C -1.671 175.898 177.584 -0.026 0.000 1.048 46 A CA -0.666 51.349 52.037 -0.037 0.000 0.661 46 A CB 0.638 19.602 19.000 -0.060 0.000 1.288 46 A HN 0.156 nan 8.150 nan 0.000 0.424 47 N N 0.774 119.455 118.700 -0.032 0.000 2.437 47 N HA 0.437 5.177 4.740 0.000 0.000 0.243 47 N C -0.698 174.795 175.510 -0.030 0.000 1.041 47 N CA -0.015 53.020 53.050 -0.025 0.000 0.940 47 N CB 1.244 39.715 38.487 -0.026 0.000 1.133 47 N HN 0.428 nan 8.380 nan 0.000 0.506 48 V N 2.763 122.667 119.914 -0.017 0.000 2.406 48 V HA 0.260 4.380 4.120 0.000 0.000 0.272 48 V C 0.504 176.594 176.094 -0.007 0.000 1.043 48 V CA -0.602 61.690 62.300 -0.014 0.000 0.915 48 V CB 0.445 32.267 31.823 -0.001 0.000 0.988 48 V HN 0.517 nan 8.190 nan 0.000 0.466 49 K N 3.808 124.202 120.400 -0.010 0.000 2.259 49 K HA 0.863 5.183 4.320 0.000 0.000 0.249 49 K C -0.302 176.307 176.600 0.015 0.000 0.942 49 K CA -0.491 55.797 56.287 0.001 0.000 0.816 49 K CB 2.371 34.868 32.500 -0.004 0.000 1.155 49 K HN 0.770 nan 8.250 nan 0.000 0.428 50 G N 2.368 111.182 108.800 0.023 0.000 2.701 50 G HA2 0.441 4.401 3.960 0.000 0.000 0.300 50 G HA3 0.441 4.401 3.960 0.000 0.000 0.300 50 G C -1.699 173.222 174.900 0.035 0.000 1.410 50 G CA -0.809 44.311 45.100 0.033 0.000 1.014 50 G HN 0.744 nan 8.290 nan 0.000 0.509 51 E N 0.572 120.798 120.200 0.044 0.000 2.317 51 E HA 0.492 4.842 4.350 0.000 0.000 0.270 51 E C -1.083 175.539 176.600 0.036 0.000 0.885 51 E CA -1.194 55.229 56.400 0.038 0.000 0.760 51 E CB 2.545 32.270 29.700 0.041 0.000 1.227 51 E HN 0.271 nan 8.360 nan 0.000 0.434 52 Q N 1.911 121.727 119.800 0.027 0.000 2.441 52 Q HA 0.177 4.517 4.340 0.000 0.000 0.234 52 Q C -0.082 175.930 176.000 0.019 0.000 1.078 52 Q CA -0.117 55.699 55.803 0.022 0.000 0.907 52 Q CB 1.123 29.869 28.738 0.014 0.000 1.269 52 Q HN 0.611 nan 8.270 nan 0.000 0.502 53 V N 3.540 123.468 119.914 0.023 0.000 2.427 53 V HA -0.058 4.062 4.120 0.000 0.000 0.248 53 V C 0.787 176.887 176.094 0.009 0.000 1.051 53 V CA 1.458 63.770 62.300 0.020 0.000 1.048 53 V CB -0.476 31.363 31.823 0.026 0.000 0.666 53 V HN 0.706 nan 8.190 nan 0.000 0.456 54 V N -3.169 116.748 119.914 0.004 0.000 3.282 54 V HA 0.642 4.762 4.120 0.000 0.000 0.295 54 V C -1.236 174.848 176.094 -0.016 0.000 1.451 54 V CA -0.965 61.329 62.300 -0.009 0.000 1.062 54 V CB 2.128 33.941 31.823 -0.016 0.000 1.128 54 V HN 0.130 nan 8.190 nan 0.000 0.456 55 N N 1.232 119.917 118.700 -0.024 0.000 2.711 55 N HA 0.522 5.262 4.740 0.000 0.000 0.263 55 N C -0.841 174.647 175.510 -0.037 0.000 1.667 55 N CA -0.244 52.790 53.050 -0.027 0.000 0.785 55 N CB 0.375 38.852 38.487 -0.017 0.000 1.231 55 N HN 1.033 nan 8.380 nan 0.000 0.503 56 I N -2.216 118.322 120.570 -0.055 0.000 2.957 56 I HA 0.870 5.040 4.170 0.000 0.000 0.310 56 I C 0.650 176.722 176.117 -0.075 0.000 1.063 56 I CA -1.450 59.814 61.300 -0.060 0.000 1.033 56 I CB 1.814 39.772 38.000 -0.069 0.000 1.230 56 I HN 0.100 nan 8.210 nan 0.000 0.447 57 G N 0.956 109.719 108.800 -0.062 0.000 2.415 57 G HA2 0.306 4.266 3.960 0.000 0.000 0.269 57 G HA3 0.306 4.266 3.960 0.000 0.000 0.269 57 G C 0.829 175.683 174.900 -0.077 0.000 1.209 57 G CA 0.009 45.073 45.100 -0.060 0.000 0.835 57 G HN 0.922 nan 8.290 nan 0.000 0.534 58 S N 0.988 116.635 115.700 -0.088 0.000 2.474 58 S HA -0.173 4.297 4.470 0.000 0.000 0.235 58 S C 1.948 176.551 174.600 0.005 0.000 0.997 58 S CA 1.343 59.498 58.200 -0.075 0.000 0.949 58 S CB -0.088 63.077 63.200 -0.059 0.000 0.766 58 S HN 0.717 nan 8.310 nan 0.000 0.517 59 Q N 1.476 121.277 119.800 0.002 0.000 2.364 59 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 59 Q C 0.180 176.167 176.000 -0.022 0.000 0.970 59 Q CA 1.430 57.237 55.803 0.006 0.000 0.888 59 Q CB -0.664 28.075 28.738 0.002 0.000 0.951 59 Q HN 0.531 nan 8.270 nan 0.000 0.469 60 D N 0.432 120.806 120.400 -0.043 0.000 2.363 60 D HA 0.113 4.754 4.640 0.000 0.000 0.214 60 D C 0.261 176.499 176.300 -0.104 0.000 1.093 60 D CA -0.289 53.671 54.000 -0.067 0.000 0.837 60 D CB -0.095 40.667 40.800 -0.063 0.000 0.948 60 D HN 0.215 nan 8.370 nan 0.000 0.507 61 M N 2.272 121.816 119.600 -0.094 0.000 2.216 61 M HA -0.064 4.416 4.480 0.000 0.000 0.328 61 M C -0.053 176.054 176.300 -0.321 0.000 1.062 61 M CA 0.437 55.649 55.300 -0.146 0.000 1.012 61 M CB 0.164 32.758 32.600 -0.010 0.000 1.622 61 M HN 0.074 nan 8.290 nan 0.000 0.448 62 N N 0.867 119.270 118.700 -0.494 0.000 2.934 62 N HA 0.402 5.142 4.740 0.000 0.000 0.253 62 N C -0.619 174.396 175.510 -0.826 0.000 1.466 62 N CA -0.743 51.943 53.050 -0.606 0.000 0.858 62 N CB 0.366 38.657 38.487 -0.327 0.000 1.459 62 N HN 0.504 nan 8.380 nan 0.000 0.532 63 D N -0.191 119.820 120.400 -0.647 0.000 2.158 63 D HA -0.166 4.474 4.640 0.000 0.000 0.197 63 D C 0.796 176.931 176.300 -0.275 0.000 0.995 63 D CA 1.543 55.262 54.000 -0.469 0.000 0.846 63 D CB -0.384 40.275 40.800 -0.237 0.000 0.941 63 D HN 0.623 nan 8.370 nan 0.000 0.456 64 N N -0.194 118.376 118.700 -0.216 0.000 2.084 64 N HA -0.106 4.634 4.740 0.000 0.000 0.190 64 N C 1.920 177.376 175.510 -0.089 0.000 1.030 64 N CA 0.798 53.778 53.050 -0.118 0.000 0.849 64 N CB 0.096 38.526 38.487 -0.094 0.000 1.012 64 N HN -0.009 nan 8.380 nan 0.000 0.423 65 V N 0.374 120.212 119.914 -0.126 0.000 2.407 65 V HA -0.206 3.914 4.120 0.000 0.000 0.248 65 V C 1.850 177.987 176.094 0.072 0.000 1.055 65 V CA 1.357 63.635 62.300 -0.037 0.000 1.049 65 V CB -0.648 31.149 31.823 -0.044 0.000 0.662 65 V HN 0.451 nan 8.190 nan 0.000 0.455 66 W N -0.006 121.150 121.300 -0.239 0.000 2.354 66 W HA -0.078 4.582 4.660 0.000 0.000 0.315 66 W C 2.378 178.743 176.519 -0.258 0.000 1.206 66 W CA 0.743 57.834 57.345 -0.423 0.000 1.290 66 W CB -1.291 27.544 29.460 -1.042 0.000 1.152 66 W HN 0.186 nan 8.180 nan 0.000 0.489 67 L N -0.483 120.765 121.223 0.043 0.000 2.042 67 L HA -0.255 4.085 4.340 0.000 0.000 0.210 67 L C 2.294 179.211 176.870 0.078 0.000 1.076 67 L CA 1.920 56.817 54.840 0.095 0.000 0.749 67 L CB -1.396 40.698 42.059 0.059 0.000 0.893 67 L HN -0.027 nan 8.230 nan 0.000 0.432 68 T N 0.258 114.840 114.554 0.046 0.000 2.674 68 T HA -0.195 4.155 4.350 0.000 0.000 0.265 68 T C 1.990 176.712 174.700 0.036 0.000 1.039 68 T CA 1.261 63.381 62.100 0.034 0.000 1.150 68 T CB -0.255 68.624 68.868 0.019 0.000 0.864 68 T HN 0.176 nan 8.240 nan 0.000 0.427 69 L N 0.505 121.760 121.223 0.053 0.000 2.017 69 L HA -0.115 4.225 4.340 0.000 0.000 0.208 69 L C 3.004 179.871 176.870 -0.006 0.000 1.073 69 L CA 1.269 56.125 54.840 0.026 0.000 0.745 69 L CB -0.645 41.448 42.059 0.056 0.000 0.894 69 L HN 0.257 nan 8.230 nan 0.000 0.432 70 A N 0.260 123.115 122.820 0.059 0.000 1.865 70 A HA -0.260 4.060 4.320 0.000 0.000 0.217 70 A C 2.276 179.855 177.584 -0.008 0.000 1.191 70 A CA 1.997 54.058 52.037 0.039 0.000 0.623 70 A CB -0.464 18.632 19.000 0.160 0.000 0.826 70 A HN 0.336 nan 8.150 nan 0.000 0.444 71 K N -0.413 120.001 120.400 0.023 0.000 2.074 71 K HA -0.230 4.090 4.320 0.000 0.000 0.209 71 K C 2.175 178.765 176.600 -0.017 0.000 1.048 71 K CA 1.798 58.090 56.287 0.008 0.000 0.926 71 K CB -0.178 32.336 32.500 0.023 0.000 0.713 71 K HN 0.420 nan 8.250 nan 0.000 0.444 72 K N 1.644 122.027 120.400 -0.028 0.000 1.969 72 K HA -0.141 4.179 4.320 0.000 0.000 0.216 72 K C 1.876 178.423 176.600 -0.089 0.000 1.048 72 K CA 1.518 57.782 56.287 -0.037 0.000 0.948 72 K CB -0.437 32.041 32.500 -0.036 0.000 0.726 72 K HN 0.044 nan 8.250 nan 0.000 0.442 73 I N 1.159 121.584 120.570 -0.242 0.000 2.145 73 I HA -0.348 3.822 4.170 0.000 0.000 0.244 73 I C 1.399 177.413 176.117 -0.172 0.000 1.075 73 I CA 1.555 62.561 61.300 -0.490 0.000 1.332 73 I CB -0.484 37.102 38.000 -0.691 0.000 1.033 73 I HN 0.294 nan 8.210 nan 0.000 0.410 74 N N -0.121 118.520 118.700 -0.098 0.000 2.571 74 N HA -0.065 4.675 4.740 0.000 0.000 0.189 74 N C 1.407 176.923 175.510 0.010 0.000 1.154 74 N CA 0.733 53.767 53.050 -0.027 0.000 0.907 74 N CB -0.084 38.386 38.487 -0.028 0.000 0.977 74 N HN 0.343 nan 8.380 nan 0.000 0.449 75 T N -0.290 114.275 114.554 0.018 0.000 3.044 75 T HA 0.033 4.383 4.350 0.000 0.000 0.237 75 T C 0.397 175.139 174.700 0.070 0.000 1.001 75 T CA 0.448 62.569 62.100 0.036 0.000 1.160 75 T CB 0.130 69.015 68.868 0.028 0.000 0.889 75 T HN 0.085 nan 8.240 nan 0.000 0.442 76 D N 1.021 121.490 120.400 0.115 0.000 2.325 76 D HA 0.134 4.774 4.640 0.000 0.000 0.234 76 D C 1.613 178.059 176.300 0.244 0.000 1.122 76 D CA -0.066 54.034 54.000 0.166 0.000 0.850 76 D CB -0.686 40.236 40.800 0.205 0.000 0.921 76 D HN 0.282 nan 8.370 nan 0.000 0.513 77 c N 0.633 119.367 118.600 0.224 0.000 2.401 77 c HA -0.180 4.390 4.570 0.000 0.000 0.276 77 c C 1.897 176.058 174.090 0.119 0.000 1.233 77 c CA 1.004 57.477 56.329 0.242 0.000 1.753 77 c CB -0.360 42.238 42.510 0.148 0.000 2.029 77 c HN 0.257 nan 8.230 nan 0.000 0.478 78 D N -0.097 120.347 120.400 0.074 0.000 2.317 78 D HA -0.021 4.619 4.640 0.000 0.000 0.211 78 D C 1.998 178.304 176.300 0.010 0.000 0.966 78 D CA 0.783 54.802 54.000 0.032 0.000 0.876 78 D CB -0.275 40.540 40.800 0.026 0.000 0.927 78 D HN 0.646 nan 8.370 nan 0.000 0.519 79 K N -0.486 119.924 120.400 0.017 0.000 2.444 79 K HA 0.078 4.398 4.320 0.000 0.000 0.193 79 K C 0.862 177.428 176.600 -0.057 0.000 1.024 79 K CA 0.262 56.545 56.287 -0.006 0.000 1.077 79 K CB 0.866 33.377 32.500 0.020 0.000 0.833 79 K HN -0.106 nan 8.250 nan 0.000 0.517 80 T N -0.874 113.612 114.554 -0.114 0.000 2.787 80 T HA 0.133 4.483 4.350 0.000 0.000 0.297 80 T C -0.867 173.703 174.700 -0.216 0.000 1.221 80 T CA -0.685 61.293 62.100 -0.203 0.000 1.006 80 T CB 1.588 70.243 68.868 -0.354 0.000 1.328 80 T HN -0.180 nan 8.240 nan 0.000 0.509 81 D N 0.102 120.371 120.400 -0.219 0.000 2.346 81 D HA 0.383 5.023 4.640 0.000 0.000 0.206 81 D C 0.762 176.936 176.300 -0.209 0.000 1.001 81 D CA 0.965 54.865 54.000 -0.167 0.000 0.871 81 D CB 0.548 41.279 40.800 -0.115 0.000 0.943 81 D HN 0.833 nan 8.370 nan 0.000 0.518 82 G N -0.578 108.000 108.800 -0.369 0.000 2.340 82 G HA2 0.359 4.319 3.960 0.000 0.000 0.298 82 G HA3 0.359 4.319 3.960 0.000 0.000 0.298 82 G C -1.738 172.872 174.900 -0.483 0.000 1.498 82 G CA -1.021 43.865 45.100 -0.356 0.000 0.847 82 G HN -0.053 nan 8.290 nan 0.000 0.594 83 F N -0.016 119.920 119.950 -0.024 0.000 2.469 83 F HA 0.644 5.171 4.527 0.000 0.000 0.332 83 F C 0.336 176.120 175.800 -0.027 0.000 1.103 83 F CA -0.928 57.060 58.000 -0.020 0.000 0.979 83 F CB 2.631 41.621 39.000 -0.016 0.000 1.137 83 F HN 0.242 nan 8.300 nan 0.000 0.463 84 V N 5.142 125.152 119.914 0.160 0.000 2.349 84 V HA 0.377 4.497 4.120 0.000 0.000 0.284 84 V C -0.173 175.977 176.094 0.093 0.000 1.014 84 V CA -0.640 61.709 62.300 0.082 0.000 0.826 84 V CB 1.188 33.029 31.823 0.030 0.000 1.009 84 V HN 0.535 nan 8.190 nan 0.000 0.431 85 I N 4.582 125.197 120.570 0.074 0.000 2.331 85 I HA 0.383 4.553 4.170 0.000 0.000 0.292 85 I C 0.778 176.939 176.117 0.073 0.000 0.998 85 I CA -0.221 61.123 61.300 0.073 0.000 1.267 85 I CB 1.783 39.819 38.000 0.060 0.000 1.386 85 I HN 0.631 nan 8.210 nan 0.000 0.476 86 T N 2.478 117.081 114.554 0.082 0.000 2.856 86 T HA 0.387 4.737 4.350 0.000 0.000 0.292 86 T C -0.455 174.327 174.700 0.136 0.000 0.980 86 T CA -0.504 61.646 62.100 0.084 0.000 1.091 86 T CB 1.206 70.108 68.868 0.057 0.000 0.936 86 T HN 0.586 nan 8.240 nan 0.000 0.503 87 H N 0.674 119.750 119.070 0.011 0.000 3.046 87 H HA 0.453 5.009 4.556 0.000 0.000 0.363 87 H C 0.179 175.527 175.328 0.033 0.000 1.203 87 H CA -0.428 55.634 56.048 0.022 0.000 1.169 87 H CB 1.812 31.581 29.762 0.013 0.000 1.851 87 H HN 1.032 nan 8.280 nan 0.000 0.546 88 G N 0.644 109.412 108.800 -0.054 0.000 2.544 88 G HA2 0.139 4.099 3.960 0.000 0.000 0.242 88 G HA3 0.139 4.099 3.960 0.000 0.000 0.242 88 G C 1.153 176.224 174.900 0.285 0.000 1.247 88 G CA 0.299 45.448 45.100 0.082 0.000 0.840 88 G HN 0.686 nan 8.290 nan 0.000 0.578 89 T N -0.837 113.869 114.554 0.253 0.000 2.867 89 T HA -0.099 4.251 4.350 0.000 0.000 0.268 89 T C 1.804 176.722 174.700 0.363 0.000 1.057 89 T CA 1.648 63.978 62.100 0.384 0.000 1.136 89 T CB -0.209 68.897 68.868 0.397 0.000 0.874 89 T HN 0.522 nan 8.240 nan 0.000 0.466 90 E N 1.862 122.200 120.200 0.230 0.000 2.108 90 E HA -0.135 4.215 4.350 0.000 0.000 0.203 90 E C 2.033 178.762 176.600 0.215 0.000 1.022 90 E CA 2.112 58.618 56.400 0.176 0.000 0.823 90 E CB -0.432 29.335 29.700 0.112 0.000 0.744 90 E HN 0.855 nan 8.360 nan 0.000 0.456 91 T N -2.993 111.731 114.554 0.282 0.000 3.252 91 T HA 0.264 4.614 4.350 0.000 0.000 0.286 91 T C 1.180 176.048 174.700 0.281 0.000 1.013 91 T CA 0.052 62.328 62.100 0.294 0.000 0.914 91 T CB -0.007 69.038 68.868 0.295 0.000 1.131 91 T HN 0.044 nan 8.240 nan 0.000 0.529 92 M N 3.067 122.802 119.600 0.225 0.000 2.089 92 M HA -0.201 4.279 4.480 0.000 0.000 0.257 92 M C 2.201 178.436 176.300 -0.108 0.000 1.071 92 M CA 2.544 57.777 55.300 -0.112 0.000 1.096 92 M CB -0.479 32.056 32.600 -0.109 0.000 1.330 92 M HN 0.461 nan 8.290 nan 0.000 0.403 93 E N -0.695 119.550 120.200 0.076 0.000 2.333 93 E HA -0.232 4.118 4.350 0.000 0.000 0.198 93 E C 1.545 178.188 176.600 0.072 0.000 1.007 93 E CA 1.607 58.054 56.400 0.078 0.000 0.845 93 E CB -0.484 29.321 29.700 0.175 0.000 0.766 93 E HN 0.775 nan 8.360 nan 0.000 0.507 94 E N 0.484 120.754 120.200 0.118 0.000 2.075 94 E HA -0.044 4.306 4.350 0.000 0.000 0.190 94 E C 2.039 178.614 176.600 -0.042 0.000 0.969 94 E CA 1.381 57.884 56.400 0.173 0.000 0.815 94 E CB 0.121 30.066 29.700 0.409 0.000 0.776 94 E HN 0.233 nan 8.360 nan 0.000 0.457 95 T N 1.404 115.935 114.554 -0.038 0.000 2.708 95 T HA -0.191 4.159 4.350 0.000 0.000 0.266 95 T C 2.057 176.585 174.700 -0.287 0.000 1.037 95 T CA 1.277 63.199 62.100 -0.296 0.000 1.146 95 T CB -0.370 68.393 68.868 -0.175 0.000 0.865 95 T HN 0.227 nan 8.240 nan 0.000 0.435 96 A N 0.920 123.616 122.820 -0.207 0.000 1.903 96 A HA -0.221 4.099 4.320 0.000 0.000 0.219 96 A C 2.157 179.699 177.584 -0.070 0.000 1.191 96 A CA 2.082 54.033 52.037 -0.144 0.000 0.638 96 A CB -1.172 17.753 19.000 -0.125 0.000 0.823 96 A HN 0.560 nan 8.150 nan 0.000 0.451 97 Y N -1.220 118.963 120.300 -0.195 0.000 2.263 97 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 97 Y C 1.987 177.721 175.900 -0.276 0.000 1.130 97 Y CA 0.913 58.899 58.100 -0.191 0.000 1.179 97 Y CB -0.765 37.612 38.460 -0.138 0.000 0.998 97 Y HN 0.360 nan 8.280 nan 0.000 0.532 98 F N 0.197 119.796 119.950 -0.584 0.000 2.069 98 F HA -0.242 4.285 4.527 0.000 0.000 0.298 98 F C 1.960 177.433 175.800 -0.546 0.000 1.113 98 F CA 1.784 59.319 58.000 -0.775 0.000 1.214 98 F CB -0.509 37.709 39.000 -1.305 0.000 0.978 98 F HN -0.044 nan 8.300 nan 0.000 0.474 99 L N -0.088 120.984 121.223 -0.251 0.000 2.450 99 L HA -0.167 4.173 4.340 0.000 0.000 0.224 99 L C 1.534 178.253 176.870 -0.251 0.000 1.149 99 L CA 1.133 55.848 54.840 -0.209 0.000 0.816 99 L CB -0.729 41.249 42.059 -0.135 0.000 0.932 99 L HN 0.189 nan 8.230 nan 0.000 0.449 100 D N -0.427 119.806 120.400 -0.279 0.000 2.305 100 D HA -0.060 4.580 4.640 0.000 0.000 0.206 100 D C 1.826 177.994 176.300 -0.221 0.000 0.974 100 D CA 0.602 54.493 54.000 -0.182 0.000 0.871 100 D CB 0.432 41.201 40.800 -0.051 0.000 0.947 100 D HN 0.077 nan 8.370 nan 0.000 0.516 101 L N -0.272 120.680 121.223 -0.452 0.000 2.513 101 L HA 0.183 4.523 4.340 0.000 0.000 0.222 101 L C 2.036 178.694 176.870 -0.354 0.000 1.096 101 L CA 1.020 55.596 54.840 -0.439 0.000 0.857 101 L CB -0.327 41.256 42.059 -0.794 0.000 1.026 101 L HN 0.147 nan 8.230 nan 0.000 0.469 102 T N -5.944 108.354 114.554 -0.427 0.000 2.975 102 T HA 0.234 4.584 4.350 0.000 0.000 0.257 102 T C 0.666 175.260 174.700 -0.177 0.000 1.003 102 T CA -0.101 61.803 62.100 -0.328 0.000 0.932 102 T CB 0.053 68.612 68.868 -0.515 0.000 1.087 102 T HN -0.162 nan 8.240 nan 0.000 0.512 103 V N 2.865 122.685 119.914 -0.155 0.000 2.715 103 V HA 0.282 4.402 4.120 0.000 0.000 0.299 103 V C 0.899 176.959 176.094 -0.057 0.000 1.054 103 V CA -0.086 62.153 62.300 -0.101 0.000 1.077 103 V CB 1.178 32.938 31.823 -0.104 0.000 0.972 103 V HN 0.313 nan 8.190 nan 0.000 0.484 104 K N 1.577 121.953 120.400 -0.039 0.000 2.402 104 K HA 0.196 4.516 4.320 0.000 0.000 0.203 104 K C 0.387 176.992 176.600 0.009 0.000 1.077 104 K CA 0.015 56.292 56.287 -0.016 0.000 1.051 104 K CB 0.366 32.854 32.500 -0.020 0.000 0.907 104 K HN 0.665 nan 8.250 nan 0.000 0.554 105 c N 3.300 121.912 118.600 0.021 0.000 2.700 105 c HA 0.059 4.629 4.570 0.000 0.000 0.397 105 c C 1.621 175.747 174.090 0.060 0.000 1.301 105 c CA 0.023 56.392 56.329 0.066 0.000 2.219 105 c CB 0.183 42.777 42.510 0.141 0.000 2.699 105 c HN 0.619 nan 8.230 nan 0.000 0.669 106 D N 1.112 121.549 120.400 0.061 0.000 2.441 106 D HA 0.070 4.710 4.640 0.000 0.000 0.210 106 D C 0.163 176.490 176.300 0.045 0.000 1.102 106 D CA -0.117 53.911 54.000 0.046 0.000 0.840 106 D CB 0.102 40.919 40.800 0.029 0.000 0.990 106 D HN 0.366 nan 8.370 nan 0.000 0.505 107 K N 1.819 122.259 120.400 0.068 0.000 2.276 107 K HA 0.260 4.581 4.320 0.000 0.000 0.259 107 K C -2.473 174.173 176.600 0.075 0.000 1.001 107 K CA -1.156 55.163 56.287 0.053 0.000 0.927 107 K CB 0.127 32.650 32.500 0.039 0.000 0.969 107 K HN 0.004 nan 8.250 nan 0.000 0.490 108 P HA 0.056 nan 4.420 nan 0.000 0.271 108 P C -1.128 176.237 177.300 0.109 0.000 1.220 108 P CA -0.274 62.850 63.100 0.039 0.000 0.768 108 P CB 0.667 32.372 31.700 0.009 0.000 0.848 109 V N 5.176 125.143 119.914 0.089 0.000 2.326 109 V HA 0.241 4.361 4.120 0.000 0.000 0.281 109 V C 0.130 176.241 176.094 0.028 0.000 1.015 109 V CA -0.565 61.803 62.300 0.112 0.000 0.823 109 V CB 1.644 33.488 31.823 0.035 0.000 1.009 109 V HN 0.236 nan 8.190 nan 0.000 0.436 110 V N 6.332 126.269 119.914 0.037 0.000 2.459 110 V HA 0.533 4.653 4.120 0.000 0.000 0.295 110 V C 0.093 176.173 176.094 -0.024 0.000 1.029 110 V CA -0.415 61.878 62.300 -0.012 0.000 0.874 110 V CB 1.898 33.712 31.823 -0.016 0.000 0.985 110 V HN 0.785 nan 8.190 nan 0.000 0.438 111 M N 4.507 124.066 119.600 -0.068 0.000 2.537 111 M HA 0.788 5.268 4.480 0.000 0.000 0.324 111 M C -0.975 175.263 176.300 -0.104 0.000 1.187 111 M CA -0.791 54.457 55.300 -0.086 0.000 0.993 111 M CB 2.208 34.720 32.600 -0.147 0.000 1.666 111 M HN 0.459 nan 8.290 nan 0.000 0.461 112 V N 0.722 120.593 119.914 -0.072 0.000 3.177 112 V HA 0.903 5.023 4.120 0.000 0.000 0.287 112 V C -1.081 175.007 176.094 -0.010 0.000 1.465 112 V CA -0.116 62.144 62.300 -0.066 0.000 1.020 112 V CB 2.382 34.180 31.823 -0.041 0.000 1.152 112 V HN 1.009 nan 8.190 nan 0.000 0.448 113 G N 2.520 111.318 108.800 -0.004 0.000 2.815 113 G HA2 0.999 4.959 3.960 0.000 0.000 0.305 113 G HA3 0.999 4.959 3.960 0.000 0.000 0.305 113 G C -1.132 173.814 174.900 0.077 0.000 1.277 113 G CA -0.126 45.006 45.100 0.055 0.000 0.795 113 G HN 1.739 nan 8.290 nan 0.000 0.528 114 A N -0.832 122.049 122.820 0.102 0.000 2.486 114 A HA 0.651 4.971 4.320 0.000 0.000 0.300 114 A C 0.178 177.832 177.584 0.117 0.000 1.048 114 A CA -0.513 51.586 52.037 0.103 0.000 0.696 114 A CB 1.751 20.799 19.000 0.080 0.000 1.278 114 A HN 0.471 nan 8.150 nan 0.000 0.405 115 M N 0.508 120.176 119.600 0.114 0.000 2.465 115 M HA 0.180 4.660 4.480 0.000 0.000 0.249 115 M C 0.503 176.842 176.300 0.066 0.000 1.130 115 M CA 0.944 56.302 55.300 0.097 0.000 1.067 115 M CB -0.445 32.210 32.600 0.091 0.000 1.394 115 M HN 0.705 nan 8.290 nan 0.000 0.483 116 R N 0.215 120.753 120.500 0.063 0.000 2.670 116 R HA 0.450 4.790 4.340 0.000 0.000 0.289 116 R C -2.451 173.876 176.300 0.044 0.000 0.965 116 R CA -1.717 54.411 56.100 0.047 0.000 0.899 116 R CB 1.121 31.447 30.300 0.043 0.000 1.173 116 R HN -0.108 nan 8.270 nan 0.000 0.456 117 P HA -0.079 nan 4.420 nan 0.000 0.266 117 P C 0.472 177.791 177.300 0.031 0.000 1.193 117 P CA 0.231 63.349 63.100 0.030 0.000 0.770 117 P CB 0.734 32.447 31.700 0.022 0.000 0.836 118 S N 0.619 116.338 115.700 0.031 0.000 2.419 118 S HA -0.168 4.302 4.470 0.000 0.000 0.233 118 S C 1.560 176.175 174.600 0.025 0.000 1.016 118 S CA 1.708 59.926 58.200 0.031 0.000 0.974 118 S CB -1.516 61.702 63.200 0.031 0.000 0.786 118 S HN 0.616 nan 8.310 nan 0.000 0.492 119 T N -0.407 114.159 114.554 0.020 0.000 3.148 119 T HA 0.193 4.543 4.350 0.000 0.000 0.253 119 T C 0.783 175.491 174.700 0.014 0.000 1.134 119 T CA 0.315 62.424 62.100 0.015 0.000 1.051 119 T CB -0.382 68.493 68.868 0.012 0.000 0.959 119 T HN 0.397 nan 8.240 nan 0.000 0.525 120 S N 0.765 116.475 115.700 0.017 0.000 2.603 120 S HA 0.442 4.912 4.470 0.000 0.000 0.268 120 S C 0.227 174.835 174.600 0.013 0.000 1.317 120 S CA -0.843 57.366 58.200 0.015 0.000 1.012 120 S CB 0.294 63.505 63.200 0.019 0.000 0.926 120 S HN 0.526 nan 8.310 nan 0.000 0.539 121 M N 3.164 122.770 119.600 0.010 0.000 2.238 121 M HA 0.099 4.579 4.480 0.000 0.000 0.350 121 M C 0.383 176.688 176.300 0.009 0.000 1.321 121 M CA 0.692 55.995 55.300 0.006 0.000 1.097 121 M CB -0.052 32.550 32.600 0.004 0.000 1.713 121 M HN 0.992 nan 8.290 nan 0.000 0.455 122 S N 2.056 117.759 115.700 0.005 0.000 3.682 122 S HA -0.166 4.304 4.470 0.000 0.000 0.354 122 S C 0.051 174.664 174.600 0.022 0.000 1.034 122 S CA 0.409 58.613 58.200 0.007 0.000 1.084 122 S CB -1.851 61.352 63.200 0.006 0.000 0.903 122 S HN 0.984 nan 8.310 nan 0.000 0.470 123 A N 1.407 124.243 122.820 0.027 0.000 2.540 123 A HA 0.352 4.672 4.320 0.000 0.000 0.239 123 A C 1.285 178.906 177.584 0.061 0.000 1.061 123 A CA 0.381 52.443 52.037 0.042 0.000 0.758 123 A CB 0.256 19.280 19.000 0.040 0.000 0.991 123 A HN 0.573 nan 8.150 nan 0.000 0.502 124 D N 2.480 122.927 120.400 0.078 0.000 2.346 124 D HA -0.011 4.629 4.640 0.000 0.000 0.206 124 D C 1.526 177.901 176.300 0.125 0.000 1.001 124 D CA 0.935 55.002 54.000 0.111 0.000 0.871 124 D CB -0.760 40.107 40.800 0.112 0.000 0.943 124 D HN 0.575 nan 8.370 nan 0.000 0.518 125 G N 2.234 111.092 108.800 0.098 0.000 2.513 125 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 125 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 125 G C -0.595 174.369 174.900 0.106 0.000 1.160 125 G CA 0.935 46.090 45.100 0.091 0.000 0.767 125 G HN 0.344 nan 8.290 nan 0.000 0.571 126 P HA -0.126 nan 4.420 nan 0.000 0.213 126 P C 1.635 179.063 177.300 0.213 0.000 1.170 126 P CA 0.782 63.964 63.100 0.136 0.000 0.898 126 P CB -0.163 31.603 31.700 0.109 0.000 0.787 127 F N 0.380 120.360 119.950 0.050 0.000 2.171 127 F HA -0.141 4.386 4.527 0.000 0.000 0.300 127 F C 1.878 177.747 175.800 0.115 0.000 1.090 127 F CA 1.419 59.462 58.000 0.071 0.000 1.293 127 F CB -1.301 37.717 39.000 0.031 0.000 1.013 127 F HN -0.110 nan 8.300 nan 0.000 0.486 128 N N 0.077 118.834 118.700 0.096 0.000 2.061 128 N HA -0.241 4.499 4.740 0.000 0.000 0.193 128 N C 2.057 177.548 175.510 -0.032 0.000 1.030 128 N CA 1.292 54.338 53.050 -0.007 0.000 0.856 128 N CB -0.333 38.180 38.487 0.043 0.000 1.023 128 N HN 0.248 nan 8.380 nan 0.000 0.424 129 L N 0.409 121.652 121.223 0.034 0.000 2.017 129 L HA -0.212 4.128 4.340 0.000 0.000 0.208 129 L C 2.166 179.054 176.870 0.031 0.000 1.073 129 L CA 1.696 56.556 54.840 0.034 0.000 0.745 129 L CB -0.798 41.302 42.059 0.068 0.000 0.894 129 L HN 0.282 nan 8.230 nan 0.000 0.432 130 Y N 1.537 121.799 120.300 -0.064 0.000 2.114 130 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 130 Y C 2.452 178.263 175.900 -0.149 0.000 1.165 130 Y CA 2.327 60.382 58.100 -0.075 0.000 1.148 130 Y CB -0.320 38.118 38.460 -0.037 0.000 0.972 130 Y HN 0.324 nan 8.280 nan 0.000 0.504 131 N N 0.194 118.779 118.700 -0.191 0.000 2.309 131 N HA -0.106 4.634 4.740 0.000 0.000 0.182 131 N C 1.898 177.276 175.510 -0.221 0.000 1.018 131 N CA 1.180 54.055 53.050 -0.291 0.000 0.876 131 N CB -0.562 37.713 38.487 -0.353 0.000 0.972 131 N HN 0.542 nan 8.380 nan 0.000 0.434 132 A N 0.533 123.261 122.820 -0.155 0.000 1.898 132 A HA -0.046 4.274 4.320 0.000 0.000 0.216 132 A C 2.468 179.979 177.584 -0.122 0.000 1.181 132 A CA 1.096 53.065 52.037 -0.113 0.000 0.620 132 A CB -0.712 18.247 19.000 -0.069 0.000 0.819 132 A HN 0.073 nan 8.150 nan 0.000 0.442 133 V N -0.336 119.491 119.914 -0.146 0.000 2.261 133 V HA -0.244 3.876 4.120 0.000 0.000 0.246 133 V C 2.548 178.521 176.094 -0.203 0.000 1.047 133 V CA 2.015 64.223 62.300 -0.153 0.000 1.015 133 V CB -0.893 30.840 31.823 -0.150 0.000 0.642 133 V HN 0.346 nan 8.190 nan 0.000 0.446 134 V N -0.060 119.659 119.914 -0.324 0.000 2.453 134 V HA -0.314 3.806 4.120 0.000 0.000 0.252 134 V C 2.509 178.496 176.094 -0.177 0.000 1.068 134 V CA 2.689 64.804 62.300 -0.309 0.000 1.070 134 V CB -0.871 30.709 31.823 -0.405 0.000 0.664 134 V HN 0.642 nan 8.190 nan 0.000 0.461 135 T N -0.388 114.077 114.554 -0.148 0.000 2.942 135 T HA 0.029 4.379 4.350 0.000 0.000 0.265 135 T C 1.898 176.577 174.700 -0.035 0.000 1.062 135 T CA 1.189 63.242 62.100 -0.078 0.000 1.139 135 T CB -0.174 68.651 68.868 -0.073 0.000 0.883 135 T HN 0.560 nan 8.240 nan 0.000 0.468 136 A N 0.851 123.637 122.820 -0.057 0.000 2.119 136 A HA 0.458 4.778 4.320 0.000 0.000 0.216 136 A C 2.279 179.832 177.584 -0.052 0.000 1.152 136 A CA 1.174 53.186 52.037 -0.041 0.000 0.708 136 A CB -0.441 18.531 19.000 -0.047 0.000 0.805 136 A HN 0.453 nan 8.150 nan 0.000 0.460 137 A N -0.980 121.801 122.820 -0.065 0.000 2.238 137 A HA 0.141 4.461 4.320 0.000 0.000 0.210 137 A C 0.707 178.269 177.584 -0.036 0.000 1.179 137 A CA 0.158 52.158 52.037 -0.062 0.000 0.827 137 A CB -0.065 18.887 19.000 -0.081 0.000 0.856 137 A HN 0.368 nan 8.150 nan 0.000 0.488 138 D N 0.415 120.805 120.400 -0.016 0.000 2.312 138 D HA 0.133 4.773 4.640 0.000 0.000 0.252 138 D C 0.500 176.817 176.300 0.029 0.000 1.150 138 D CA -0.185 53.825 54.000 0.018 0.000 0.870 138 D CB 0.878 41.712 40.800 0.056 0.000 1.153 138 D HN 0.005 nan 8.370 nan 0.000 0.457 139 K N 2.700 123.113 120.400 0.021 0.000 2.209 139 K HA -0.121 4.199 4.320 0.000 0.000 0.204 139 K C 1.527 178.136 176.600 0.016 0.000 1.048 139 K CA 0.673 56.967 56.287 0.011 0.000 0.940 139 K CB -0.115 32.390 32.500 0.007 0.000 0.729 139 K HN 0.453 nan 8.250 nan 0.000 0.451 140 A N 1.140 123.993 122.820 0.055 0.000 1.968 140 A HA -0.052 4.268 4.320 0.000 0.000 0.217 140 A C 2.058 179.602 177.584 -0.065 0.000 1.169 140 A CA 1.162 53.227 52.037 0.047 0.000 0.638 140 A CB -0.277 18.840 19.000 0.196 0.000 0.812 140 A HN 0.185 nan 8.150 nan 0.000 0.446 141 S N 0.014 115.748 115.700 0.057 0.000 2.595 141 S HA 0.327 4.797 4.470 0.000 0.000 0.235 141 S C 0.791 175.333 174.600 -0.097 0.000 0.974 141 S CA 0.439 58.637 58.200 -0.003 0.000 0.942 141 S CB -0.539 62.739 63.200 0.131 0.000 0.766 141 S HN 0.718 nan 8.310 nan 0.000 0.536 142 A N 1.566 124.332 122.820 -0.091 0.000 2.306 142 A HA 0.651 4.971 4.320 0.000 0.000 0.330 142 A C 0.641 178.182 177.584 -0.071 0.000 1.146 142 A CA -0.701 51.297 52.037 -0.064 0.000 0.827 142 A CB 0.353 19.336 19.000 -0.029 0.000 1.178 142 A HN 0.230 nan 8.150 nan 0.000 0.490 143 N N -0.283 118.402 118.700 -0.025 0.000 2.850 143 N HA -0.139 4.601 4.740 0.000 0.000 0.249 143 N C 0.380 175.923 175.510 0.054 0.000 1.060 143 N CA 1.393 54.470 53.050 0.045 0.000 0.825 143 N CB -0.738 37.759 38.487 0.016 0.000 1.132 143 N HN 0.808 nan 8.380 nan 0.000 0.564 144 R N 0.566 121.001 120.500 -0.109 0.000 2.432 144 R HA 0.368 4.708 4.340 0.000 0.000 0.260 144 R C 1.252 177.248 176.300 -0.507 0.000 0.935 144 R CA 0.541 56.514 56.100 -0.211 0.000 1.080 144 R CB 0.706 30.849 30.300 -0.262 0.000 1.155 144 R HN 0.332 nan 8.270 nan 0.000 0.531 145 G N 0.651 108.977 108.800 -0.789 0.000 2.660 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.247 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.247 145 G C -0.490 174.201 174.900 -0.347 0.000 1.328 145 G CA -0.778 43.773 45.100 -0.916 0.000 0.884 145 G HN -0.015 nan 8.290 nan 0.000 0.531 146 V N 0.574 120.347 119.914 -0.235 0.000 2.686 146 V HA 0.561 4.681 4.120 0.000 0.000 0.295 146 V C 0.555 176.574 176.094 -0.125 0.000 1.055 146 V CA -0.243 61.972 62.300 -0.141 0.000 1.050 146 V CB 1.209 32.961 31.823 -0.120 0.000 0.984 146 V HN 0.710 nan 8.190 nan 0.000 0.482 147 L N 4.410 125.576 121.223 -0.096 0.000 2.319 147 L HA 0.682 5.022 4.340 0.000 0.000 0.267 147 L C -0.304 176.509 176.870 -0.094 0.000 1.011 147 L CA -0.394 54.398 54.840 -0.080 0.000 0.818 147 L CB 2.114 44.146 42.059 -0.046 0.000 1.316 147 L HN 0.375 nan 8.230 nan 0.000 0.432 148 V N 2.307 122.157 119.914 -0.107 0.000 2.482 148 V HA 0.498 4.618 4.120 0.000 0.000 0.295 148 V C -0.737 175.276 176.094 -0.136 0.000 1.026 148 V CA -0.698 61.508 62.300 -0.156 0.000 0.856 148 V CB 2.144 33.834 31.823 -0.222 0.000 1.001 148 V HN 0.400 nan 8.190 nan 0.000 0.424 149 V N 6.628 126.464 119.914 -0.130 0.000 2.347 149 V HA 0.627 4.747 4.120 0.000 0.000 0.280 149 V C -0.119 175.911 176.094 -0.106 0.000 1.021 149 V CA -0.218 62.014 62.300 -0.113 0.000 0.847 149 V CB 1.428 33.185 31.823 -0.109 0.000 0.990 149 V HN 0.736 nan 8.190 nan 0.000 0.444 150 M N 3.486 123.044 119.600 -0.071 0.000 2.421 150 M HA 0.428 4.908 4.480 0.000 0.000 0.287 150 M C 0.044 176.364 176.300 0.034 0.000 1.183 150 M CA -0.801 54.497 55.300 -0.002 0.000 0.916 150 M CB 1.385 34.023 32.600 0.063 0.000 1.701 150 M HN 0.702 nan 8.290 nan 0.000 0.470 151 N N 2.543 121.282 118.700 0.064 0.000 2.669 151 N HA -0.196 4.544 4.740 0.000 0.000 0.266 151 N C -0.727 174.821 175.510 0.063 0.000 1.024 151 N CA 1.403 54.508 53.050 0.092 0.000 0.766 151 N CB -0.820 37.737 38.487 0.116 0.000 0.898 151 N HN 0.749 nan 8.380 nan 0.000 0.548 152 D N -1.702 118.703 120.400 0.007 0.000 2.983 152 D HA -0.185 4.455 4.640 0.000 0.000 0.225 152 D C -0.549 175.714 176.300 -0.062 0.000 1.174 152 D CA 1.841 55.820 54.000 -0.036 0.000 0.831 152 D CB -1.615 39.207 40.800 0.037 0.000 1.104 152 D HN 0.612 nan 8.370 nan 0.000 0.421 153 T N -0.961 113.537 114.554 -0.092 0.000 2.900 153 T HA 0.620 4.970 4.350 0.000 0.000 0.295 153 T C -0.034 174.554 174.700 -0.188 0.000 1.044 153 T CA -0.682 61.302 62.100 -0.193 0.000 0.995 153 T CB 2.910 71.683 68.868 -0.158 0.000 1.072 153 T HN -0.167 nan 8.240 nan 0.000 0.473 154 V N 3.647 123.418 119.914 -0.238 0.000 2.357 154 V HA 0.523 4.644 4.120 0.000 0.000 0.284 154 V C -0.747 175.292 176.094 -0.092 0.000 1.018 154 V CA -0.692 61.527 62.300 -0.135 0.000 0.841 154 V CB 0.805 32.568 31.823 -0.100 0.000 0.991 154 V HN 0.655 nan 8.190 nan 0.000 0.437 155 L N 5.124 126.308 121.223 -0.066 0.000 2.362 155 L HA 0.566 4.906 4.340 0.000 0.000 0.275 155 L C 0.113 176.958 176.870 -0.042 0.000 0.998 155 L CA -0.699 54.114 54.840 -0.045 0.000 0.820 155 L CB 1.881 43.920 42.059 -0.034 0.000 1.270 155 L HN 0.683 nan 8.230 nan 0.000 0.415 156 D N 1.788 122.169 120.400 -0.031 0.000 2.372 156 D HA 0.005 4.645 4.640 0.000 0.000 0.243 156 D C 1.010 177.283 176.300 -0.045 0.000 1.121 156 D CA -0.213 53.757 54.000 -0.050 0.000 0.898 156 D CB 1.903 42.675 40.800 -0.046 0.000 1.202 156 D HN 0.673 nan 8.370 nan 0.000 0.428 157 G N 0.837 109.607 108.800 -0.050 0.000 2.679 157 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 157 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 157 G C 1.440 176.335 174.900 -0.007 0.000 1.137 157 G CA 0.004 45.088 45.100 -0.027 0.000 0.787 157 G HN 0.561 nan 8.290 nan 0.000 0.534 158 R N -0.131 120.345 120.500 -0.040 0.000 2.064 158 R HA 0.025 4.365 4.340 0.000 0.000 0.221 158 R C 1.645 177.820 176.300 -0.210 0.000 1.136 158 R CA 1.278 57.245 56.100 -0.220 0.000 0.980 158 R CB -0.069 30.163 30.300 -0.114 0.000 0.876 158 R HN 0.217 nan 8.270 nan 0.000 0.437 159 D N 0.086 120.446 120.400 -0.068 0.000 2.333 159 D HA -0.020 4.620 4.640 0.000 0.000 0.208 159 D C 0.163 176.470 176.300 0.013 0.000 0.984 159 D CA 0.037 54.034 54.000 -0.005 0.000 0.873 159 D CB 0.375 41.229 40.800 0.090 0.000 0.935 159 D HN -0.058 nan 8.370 nan 0.000 0.521 160 V N 0.164 120.087 119.914 0.014 0.000 2.788 160 V HA 0.311 4.431 4.120 0.000 0.000 0.307 160 V C 0.142 176.304 176.094 0.113 0.000 1.069 160 V CA 0.924 63.264 62.300 0.067 0.000 1.173 160 V CB 0.999 32.846 31.823 0.041 0.000 0.925 160 V HN 0.211 nan 8.190 nan 0.000 0.492 161 T N 5.359 120.024 114.554 0.186 0.000 2.802 161 T HA 0.314 4.664 4.350 0.000 0.000 0.311 161 T C -1.081 173.691 174.700 0.119 0.000 1.405 161 T CA -0.781 61.423 62.100 0.175 0.000 1.016 161 T CB 1.426 70.339 68.868 0.075 0.000 1.352 161 T HN 0.914 nan 8.240 nan 0.000 0.498 162 K N 1.701 122.092 120.400 -0.016 0.000 2.276 162 K HA 0.479 4.799 4.320 0.000 0.000 0.285 162 K C 0.458 176.934 176.600 -0.206 0.000 1.062 162 K CA -0.175 55.888 56.287 -0.374 0.000 0.918 162 K CB 0.801 33.063 32.500 -0.397 0.000 1.055 162 K HN 0.579 nan 8.250 nan 0.000 0.477 163 T N 2.715 117.129 114.554 -0.232 0.000 2.990 163 T HA 0.084 4.434 4.350 0.000 0.000 0.249 163 T C -0.271 174.367 174.700 -0.104 0.000 1.039 163 T CA 0.032 62.061 62.100 -0.119 0.000 1.036 163 T CB 0.050 68.864 68.868 -0.089 0.000 0.994 163 T HN 0.630 nan 8.240 nan 0.000 0.489 164 N N 0.018 118.633 118.700 -0.141 0.000 2.277 164 N HA 0.120 4.860 4.740 0.000 0.000 0.286 164 N C 0.868 176.316 175.510 -0.103 0.000 1.140 164 N CA 0.093 53.086 53.050 -0.096 0.000 0.799 164 N CB 2.220 40.663 38.487 -0.074 0.000 1.596 164 N HN 0.075 nan 8.380 nan 0.000 0.473 165 T N -1.843 112.672 114.554 -0.065 0.000 2.951 165 T HA -0.076 4.274 4.350 0.000 0.000 0.268 165 T C 1.371 176.045 174.700 -0.043 0.000 1.073 165 T CA 1.929 63.996 62.100 -0.053 0.000 1.134 165 T CB -0.290 68.556 68.868 -0.035 0.000 0.884 165 T HN 0.675 nan 8.240 nan 0.000 0.479 166 T N -2.717 111.814 114.554 -0.037 0.000 3.009 166 T HA 0.191 4.541 4.350 0.000 0.000 0.267 166 T C 0.128 174.820 174.700 -0.013 0.000 0.942 166 T CA -0.386 61.703 62.100 -0.019 0.000 0.883 166 T CB -0.031 68.831 68.868 -0.009 0.000 1.192 166 T HN 0.230 nan 8.240 nan 0.000 0.524 167 D N 3.066 123.452 120.400 -0.024 0.000 2.417 167 D HA 0.087 4.727 4.640 0.000 0.000 0.250 167 D C 1.895 178.196 176.300 0.002 0.000 1.166 167 D CA 0.118 54.112 54.000 -0.010 0.000 0.881 167 D CB 1.909 42.698 40.800 -0.019 0.000 1.164 167 D HN 0.148 nan 8.370 nan 0.000 0.467 168 V N 2.781 122.714 119.914 0.031 0.000 2.688 168 V HA -0.143 3.977 4.120 0.000 0.000 0.256 168 V C 1.610 177.750 176.094 0.077 0.000 1.084 168 V CA 1.782 64.120 62.300 0.063 0.000 1.103 168 V CB -1.063 30.804 31.823 0.073 0.000 0.688 168 V HN 0.554 nan 8.190 nan 0.000 0.480 169 A N -0.175 122.675 122.820 0.051 0.000 2.370 169 A HA 0.190 4.510 4.320 0.000 0.000 0.238 169 A C 2.025 179.622 177.584 0.021 0.000 1.289 169 A CA 0.801 52.874 52.037 0.060 0.000 0.885 169 A CB -0.749 18.284 19.000 0.055 0.000 0.961 169 A HN 0.549 nan 8.150 nan 0.000 0.499 170 T N -0.899 113.624 114.554 -0.051 0.000 2.881 170 T HA -0.013 4.337 4.350 0.000 0.000 0.270 170 T C 0.107 174.646 174.700 -0.269 0.000 1.068 170 T CA 0.755 62.739 62.100 -0.193 0.000 1.131 170 T CB -0.621 68.055 68.868 -0.319 0.000 0.871 170 T HN 0.268 nan 8.240 nan 0.000 0.479 171 F N 2.625 122.587 119.950 0.020 0.000 2.445 171 F HA 0.505 5.032 4.527 0.000 0.000 0.359 171 F C 0.667 176.471 175.800 0.006 0.000 1.101 171 F CA -0.385 57.622 58.000 0.011 0.000 1.177 171 F CB 0.776 39.779 39.000 0.005 0.000 1.110 171 F HN -0.093 nan 8.300 nan 0.000 0.522 172 K N 1.476 121.968 120.400 0.153 0.000 2.508 172 K HA 0.452 4.772 4.320 0.000 0.000 0.260 172 K C -1.138 175.512 176.600 0.083 0.000 0.949 172 K CA -1.037 55.305 56.287 0.091 0.000 0.834 172 K CB 2.274 34.805 32.500 0.052 0.000 1.365 172 K HN 0.261 nan 8.250 nan 0.000 0.437 173 S N 1.699 117.436 115.700 0.061 0.000 2.464 173 S HA 0.059 4.529 4.470 0.000 0.000 0.313 173 S C 1.270 175.895 174.600 0.042 0.000 1.078 173 S CA -0.654 57.581 58.200 0.058 0.000 1.096 173 S CB 0.430 63.668 63.200 0.063 0.000 1.032 173 S HN 0.510 nan 8.310 nan 0.000 0.498 174 V N 1.250 121.178 119.914 0.024 0.000 2.970 174 V HA -0.029 4.091 4.120 0.000 0.000 0.260 174 V C 1.342 177.404 176.094 -0.052 0.000 1.100 174 V CA 1.064 63.361 62.300 -0.005 0.000 1.122 174 V CB -0.473 31.347 31.823 -0.006 0.000 0.721 174 V HN 0.639 nan 8.190 nan 0.000 0.483 175 N N -0.638 118.015 118.700 -0.079 0.000 2.436 175 N HA 0.091 4.831 4.740 0.000 0.000 0.178 175 N C 1.377 176.608 175.510 -0.466 0.000 1.026 175 N CA 1.275 54.158 53.050 -0.279 0.000 0.880 175 N CB 0.141 38.442 38.487 -0.311 0.000 1.061 175 N HN 0.613 nan 8.380 nan 0.000 0.434 176 Y N 0.278 120.585 120.300 0.011 0.000 2.426 176 Y HA 0.380 4.930 4.550 0.000 0.000 0.249 176 Y C 1.265 177.178 175.900 0.023 0.000 1.103 176 Y CA 0.158 58.267 58.100 0.015 0.000 1.256 176 Y CB 0.801 39.267 38.460 0.010 0.000 1.208 176 Y HN 0.008 nan 8.280 nan 0.000 0.519 177 G N 1.065 109.938 108.800 0.122 0.000 2.699 177 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 177 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 177 G C -2.939 171.997 174.900 0.062 0.000 1.301 177 G CA -1.257 43.899 45.100 0.092 0.000 0.816 177 G HN -0.043 nan 8.290 nan 0.000 0.595 178 P HA 0.493 nan 4.420 nan 0.000 0.275 178 P C 0.894 178.164 177.300 -0.049 0.000 1.266 178 P CA -0.617 62.428 63.100 -0.092 0.000 0.793 178 P CB 0.637 32.140 31.700 -0.329 0.000 1.074 179 L N -1.119 120.083 121.223 -0.034 0.000 2.298 179 L HA 0.391 4.731 4.340 0.000 0.000 0.209 179 L C 1.267 178.221 176.870 0.140 0.000 1.084 179 L CA 1.401 56.303 54.840 0.102 0.000 0.816 179 L CB -0.968 41.199 42.059 0.181 0.000 0.967 179 L HN 0.636 nan 8.230 nan 0.000 0.460 180 G N -3.239 105.498 108.800 -0.105 0.000 2.608 180 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 180 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 180 G C -2.059 172.572 174.900 -0.448 0.000 1.425 180 G CA -0.384 44.573 45.100 -0.237 0.000 0.787 180 G HN -0.210 nan 8.290 nan 0.000 0.484 181 Y N -0.820 119.396 120.300 -0.140 0.000 2.485 181 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 181 Y C 0.278 176.026 175.900 -0.253 0.000 0.998 181 Y CA -0.691 57.312 58.100 -0.162 0.000 1.059 181 Y CB 2.446 40.880 38.460 -0.044 0.000 1.234 181 Y HN 0.331 nan 8.280 nan 0.000 0.461 182 I N 4.139 124.578 120.570 -0.218 0.000 2.362 182 I HA 0.332 4.502 4.170 0.000 0.000 0.289 182 I C -0.813 175.088 176.117 -0.361 0.000 0.994 182 I CA -0.540 60.624 61.300 -0.227 0.000 1.158 182 I CB 0.795 38.678 38.000 -0.193 0.000 1.315 182 I HN 0.536 nan 8.210 nan 0.000 0.451 183 H N 5.591 124.700 119.070 0.065 0.000 2.589 183 H HA 0.305 4.861 4.556 0.000 0.000 0.351 183 H C -0.166 175.220 175.328 0.096 0.000 1.074 183 H CA -0.759 55.345 56.048 0.093 0.000 1.203 183 H CB 1.718 31.520 29.762 0.067 0.000 1.558 183 H HN 0.644 nan 8.280 nan 0.000 0.522 184 N N 1.612 120.458 118.700 0.243 0.000 2.701 184 N HA -0.271 4.469 4.740 0.000 0.000 0.250 184 N C 0.855 176.472 175.510 0.179 0.000 1.046 184 N CA 0.541 53.714 53.050 0.205 0.000 0.733 184 N CB -0.531 38.046 38.487 0.151 0.000 0.973 184 N HN 1.119 nan 8.380 nan 0.000 0.541 185 G N -0.815 108.083 108.800 0.164 0.000 2.157 185 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 185 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 185 G C -0.148 174.769 174.900 0.028 0.000 0.979 185 G CA 0.621 45.781 45.100 0.099 0.000 0.650 185 G HN 0.432 nan 8.290 nan 0.000 0.529 186 K N -0.097 120.326 120.400 0.039 0.000 2.324 186 K HA 0.667 4.987 4.320 0.000 0.000 0.253 186 K C -0.160 176.428 176.600 -0.020 0.000 0.932 186 K CA -0.894 55.402 56.287 0.015 0.000 0.799 186 K CB 1.965 34.492 32.500 0.045 0.000 1.154 186 K HN 0.177 nan 8.250 nan 0.000 0.425 187 I N 1.727 122.246 120.570 -0.086 0.000 2.321 187 I HA 0.091 4.261 4.170 0.000 0.000 0.291 187 I C -0.272 175.742 176.117 -0.173 0.000 0.998 187 I CA -0.547 60.623 61.300 -0.218 0.000 1.227 187 I CB 1.185 38.917 38.000 -0.446 0.000 1.368 187 I HN 0.497 nan 8.210 nan 0.000 0.466 188 D N 6.548 126.887 120.400 -0.102 0.000 2.500 188 D HA 0.157 4.797 4.640 0.000 0.000 0.219 188 D C -0.861 175.432 176.300 -0.011 0.000 1.137 188 D CA -0.257 53.744 54.000 0.003 0.000 0.946 188 D CB 0.116 40.981 40.800 0.108 0.000 1.022 188 D HN 0.132 nan 8.370 nan 0.000 0.518 189 Y N 1.722 122.054 120.300 0.054 0.000 2.402 189 Y HA 0.196 4.746 4.550 0.000 0.000 0.333 189 Y C 1.416 177.343 175.900 0.046 0.000 1.076 189 Y CA 0.191 58.311 58.100 0.034 0.000 1.299 189 Y CB 1.218 39.685 38.460 0.012 0.000 1.197 189 Y HN 0.370 nan 8.280 nan 0.000 0.517 190 Q N 2.841 122.778 119.800 0.229 0.000 2.093 190 Q HA 0.282 4.622 4.340 0.000 0.000 0.217 190 Q C -0.293 175.779 176.000 0.121 0.000 0.785 190 Q CA -0.108 55.786 55.803 0.152 0.000 1.038 190 Q CB 1.184 30.004 28.738 0.137 0.000 1.190 190 Q HN 0.475 nan 8.270 nan 0.000 0.468 191 R N -0.103 120.475 120.500 0.131 0.000 2.643 191 R HA 0.535 4.875 4.340 0.000 0.000 0.269 191 R C -1.086 175.233 176.300 0.031 0.000 1.037 191 R CA -0.352 55.794 56.100 0.076 0.000 0.894 191 R CB 1.963 32.313 30.300 0.082 0.000 1.238 191 R HN -0.104 nan 8.270 nan 0.000 0.459 192 T N 1.902 116.451 114.554 -0.007 0.000 2.909 192 T HA 0.636 4.986 4.350 0.000 0.000 0.299 192 T C -2.597 172.088 174.700 -0.026 0.000 1.073 192 T CA -1.634 60.440 62.100 -0.043 0.000 0.999 192 T CB 1.613 70.446 68.868 -0.058 0.000 1.098 192 T HN 0.233 nan 8.240 nan 0.000 0.477 193 P HA 0.439 nan 4.420 nan 0.000 0.279 193 P C -0.115 177.180 177.300 -0.009 0.000 1.239 193 P CA -0.451 62.637 63.100 -0.021 0.000 0.789 193 P CB 0.928 32.634 31.700 0.010 0.000 0.933 194 A N 3.241 126.016 122.820 -0.076 0.000 1.943 194 A HA 0.028 4.348 4.320 0.000 0.000 0.213 194 A C 1.151 178.691 177.584 -0.074 0.000 1.181 194 A CA 0.492 52.481 52.037 -0.080 0.000 0.653 194 A CB -0.229 18.700 19.000 -0.119 0.000 0.833 194 A HN 0.390 nan 8.150 nan 0.000 0.451 195 R N 1.003 121.463 120.500 -0.067 0.000 2.784 195 R HA 0.145 4.485 4.340 0.000 0.000 0.266 195 R C -0.444 175.840 176.300 -0.027 0.000 1.044 195 R CA 0.194 56.258 56.100 -0.059 0.000 1.151 195 R CB 0.190 30.478 30.300 -0.020 0.000 1.037 195 R HN 0.338 nan 8.270 nan 0.000 0.478 196 K N 1.755 122.105 120.400 -0.084 0.000 2.270 196 K HA 0.100 4.420 4.320 0.000 0.000 0.276 196 K C -0.163 176.517 176.600 0.132 0.000 1.023 196 K CA -0.018 56.225 56.287 -0.074 0.000 0.955 196 K CB 0.594 33.036 32.500 -0.097 0.000 0.975 196 K HN 0.657 nan 8.250 nan 0.000 0.471 197 H N -1.018 118.111 119.070 0.098 0.000 2.960 197 H HA 0.390 4.946 4.556 0.000 0.000 0.338 197 H C 0.301 175.637 175.328 0.012 0.000 1.261 197 H CA -0.308 55.778 56.048 0.064 0.000 1.136 197 H CB 0.605 30.382 29.762 0.025 0.000 1.875 197 H HN 0.679 nan 8.280 nan 0.000 0.550 198 T N -1.447 113.240 114.554 0.222 0.000 13.879 198 T HA -0.367 3.983 4.350 0.000 0.000 0.418 198 T C 1.662 176.381 174.700 0.031 0.000 1.442 198 T CA 2.688 64.861 62.100 0.121 0.000 2.336 198 T CB -2.302 66.708 68.868 0.237 0.000 2.768 198 T HN 1.357 nan 8.240 nan 0.000 0.395 199 S N 1.599 117.315 115.700 0.026 0.000 2.500 199 S HA 0.025 4.495 4.470 0.000 0.000 0.239 199 S C 1.149 175.724 174.600 -0.043 0.000 0.989 199 S CA 1.209 59.400 58.200 -0.016 0.000 0.951 199 S CB -0.262 62.932 63.200 -0.009 0.000 0.759 199 S HN 0.713 nan 8.310 nan 0.000 0.523 200 D N 2.158 122.525 120.400 -0.054 0.000 2.340 200 D HA 0.089 4.729 4.640 0.000 0.000 0.217 200 D C 0.571 176.872 176.300 0.001 0.000 1.081 200 D CA 0.394 54.363 54.000 -0.051 0.000 0.842 200 D CB 0.483 41.224 40.800 -0.099 0.000 0.934 200 D HN 0.615 nan 8.370 nan 0.000 0.511 201 T N -1.784 112.742 114.554 -0.047 0.000 2.902 201 T HA 0.387 4.737 4.350 0.000 0.000 0.283 201 T C -2.100 172.397 174.700 -0.339 0.000 1.009 201 T CA -1.716 60.266 62.100 -0.196 0.000 1.051 201 T CB 2.488 71.239 68.868 -0.195 0.000 0.999 201 T HN -0.297 nan 8.240 nan 0.000 0.474 202 P HA 0.174 nan 4.420 nan 0.000 0.242 202 P C -0.404 176.565 177.300 -0.551 0.000 1.197 202 P CA -0.014 62.755 63.100 -0.551 0.000 0.765 202 P CB -0.275 31.040 31.700 -0.642 0.000 0.936 203 F N 1.236 121.035 119.950 -0.253 0.000 2.444 203 F HA 0.314 4.841 4.527 0.000 0.000 0.360 203 F C 0.771 176.456 175.800 -0.191 0.000 1.106 203 F CA -0.829 57.024 58.000 -0.245 0.000 1.170 203 F CB 0.068 38.854 39.000 -0.357 0.000 1.113 203 F HN -0.188 nan 8.300 nan 0.000 0.521 204 D N 2.597 123.015 120.400 0.029 0.000 2.492 204 D HA 0.401 5.041 4.640 0.000 0.000 0.248 204 D C 0.147 176.460 176.300 0.022 0.000 1.101 204 D CA -0.625 53.374 54.000 -0.001 0.000 0.840 204 D CB 1.617 42.406 40.800 -0.018 0.000 1.209 204 D HN 0.272 nan 8.370 nan 0.000 0.524 205 V N 1.484 121.412 119.914 0.023 0.000 3.578 205 V HA 0.141 4.261 4.120 0.000 0.000 0.290 205 V C 1.634 177.761 176.094 0.054 0.000 1.376 205 V CA 0.669 63.005 62.300 0.061 0.000 1.083 205 V CB -0.342 31.554 31.823 0.121 0.000 0.911 205 V HN 0.516 nan 8.190 nan 0.000 0.433 206 S N 1.107 116.826 115.700 0.031 0.000 2.440 206 S HA -0.119 4.351 4.470 0.000 0.000 0.238 206 S C 1.569 176.184 174.600 0.025 0.000 1.010 206 S CA 1.403 59.618 58.200 0.025 0.000 0.972 206 S CB -0.541 62.667 63.200 0.012 0.000 0.774 206 S HN 0.734 nan 8.310 nan 0.000 0.501 207 K N 0.218 120.633 120.400 0.025 0.000 2.399 207 K HA 0.365 4.685 4.320 0.000 0.000 0.204 207 K C -0.767 175.849 176.600 0.026 0.000 1.023 207 K CA -0.213 56.087 56.287 0.021 0.000 1.127 207 K CB 0.201 32.710 32.500 0.015 0.000 0.856 207 K HN 0.291 nan 8.250 nan 0.000 0.514 208 L N 0.156 121.402 121.223 0.038 0.000 2.360 208 L HA 0.231 4.571 4.340 0.000 0.000 0.271 208 L C 0.767 177.660 176.870 0.037 0.000 1.057 208 L CA 0.009 54.874 54.840 0.042 0.000 0.803 208 L CB 1.222 43.320 42.059 0.064 0.000 1.207 208 L HN 0.018 nan 8.230 nan 0.000 0.445 209 N N -0.743 117.973 118.700 0.027 0.000 2.297 209 N HA 0.091 4.831 4.740 0.000 0.000 0.208 209 N C -0.812 174.703 175.510 0.007 0.000 1.176 209 N CA -0.132 52.926 53.050 0.015 0.000 0.882 209 N CB 1.071 39.562 38.487 0.006 0.000 1.134 209 N HN 0.727 nan 8.380 nan 0.000 0.489 210 E N 0.320 120.527 120.200 0.012 0.000 2.408 210 E HA 0.431 4.781 4.350 0.000 0.000 0.275 210 E C -1.568 175.047 176.600 0.025 0.000 0.935 210 E CA -0.830 55.572 56.400 0.002 0.000 0.775 210 E CB 1.786 31.475 29.700 -0.018 0.000 1.277 210 E HN -0.223 nan 8.360 nan 0.000 0.455 211 L N 1.514 122.752 121.223 0.024 0.000 2.330 211 L HA 0.521 4.861 4.340 0.000 0.000 0.271 211 L C -2.322 174.562 176.870 0.024 0.000 1.013 211 L CA -2.389 52.486 54.840 0.058 0.000 0.816 211 L CB 0.682 42.805 42.059 0.107 0.000 1.287 211 L HN 0.564 nan 8.230 nan 0.000 0.435 212 P HA 0.032 nan 4.420 nan 0.000 0.267 212 P C -0.949 176.341 177.300 -0.016 0.000 1.201 212 P CA -0.005 63.100 63.100 0.009 0.000 0.775 212 P CB 0.297 32.026 31.700 0.047 0.000 0.854 213 K N 1.355 121.688 120.400 -0.112 0.000 2.284 213 K HA 0.343 4.663 4.320 0.000 0.000 0.287 213 K C -0.894 175.746 176.600 0.066 0.000 1.081 213 K CA -0.394 55.747 56.287 -0.243 0.000 0.910 213 K CB 0.413 32.417 32.500 -0.826 0.000 1.088 213 K HN 0.171 nan 8.250 nan 0.000 0.478 214 V N 2.289 122.370 119.914 0.278 0.000 2.444 214 V HA 0.490 4.610 4.120 0.000 0.000 0.294 214 V C 0.380 176.666 176.094 0.321 0.000 1.022 214 V CA -0.955 61.556 62.300 0.352 0.000 0.850 214 V CB 1.744 33.697 31.823 0.217 0.000 0.992 214 V HN 0.892 nan 8.190 nan 0.000 0.426 215 G N 3.703 112.600 108.800 0.162 0.000 2.511 215 G HA2 0.835 4.795 3.960 0.000 0.000 0.318 215 G HA3 0.835 4.795 3.960 0.000 0.000 0.318 215 G C -1.208 173.676 174.900 -0.026 0.000 1.210 215 G CA -0.727 44.339 45.100 -0.057 0.000 0.969 215 G HN 0.585 nan 8.290 nan 0.000 0.484 216 I N 0.567 121.125 120.570 -0.020 0.000 2.433 216 I HA 0.426 4.596 4.170 0.000 0.000 0.292 216 I C -0.053 176.075 176.117 0.018 0.000 1.001 216 I CA -1.066 60.244 61.300 0.016 0.000 1.119 216 I CB 2.170 40.208 38.000 0.063 0.000 1.289 216 I HN 0.375 nan 8.210 nan 0.000 0.438 217 V N 3.294 123.222 119.914 0.024 0.000 2.715 217 V HA 0.524 4.644 4.120 0.000 0.000 0.310 217 V C -1.204 174.972 176.094 0.137 0.000 1.054 217 V CA -0.752 61.586 62.300 0.063 0.000 0.928 217 V CB 1.713 33.543 31.823 0.012 0.000 1.007 217 V HN 0.579 nan 8.190 nan 0.000 0.437 218 Y N 3.194 123.527 120.300 0.055 0.000 2.352 218 Y HA 0.542 5.092 4.550 0.000 0.000 0.326 218 Y C 0.500 176.483 175.900 0.138 0.000 1.166 218 Y CA -0.514 57.650 58.100 0.108 0.000 1.182 218 Y CB 1.652 40.207 38.460 0.157 0.000 1.216 218 Y HN 0.821 nan 8.280 nan 0.000 0.474 219 N N 3.796 122.397 118.700 -0.165 0.000 2.384 219 N HA 0.448 5.188 4.740 0.000 0.000 0.301 219 N C -1.752 173.757 175.510 -0.002 0.000 1.133 219 N CA -0.293 52.668 53.050 -0.149 0.000 0.853 219 N CB 2.460 40.846 38.487 -0.169 0.000 1.241 219 N HN 0.657 nan 8.380 nan 0.000 0.502 220 Y N -2.765 117.495 120.300 -0.066 0.000 2.851 220 Y HA 0.482 5.032 4.550 0.000 0.000 0.359 220 Y C -1.245 174.594 175.900 -0.102 0.000 1.231 220 Y CA -1.547 56.530 58.100 -0.037 0.000 1.106 220 Y CB -0.003 38.490 38.460 0.055 0.000 1.409 220 Y HN 0.477 nan 8.280 nan 0.000 0.454 221 A N 1.341 124.212 122.820 0.086 0.000 2.498 221 A HA 0.311 4.632 4.320 0.000 0.000 0.239 221 A C 0.611 178.049 177.584 -0.243 0.000 1.068 221 A CA 0.635 52.642 52.037 -0.050 0.000 0.766 221 A CB -0.867 18.165 19.000 0.054 0.000 1.003 221 A HN 1.195 nan 8.150 nan 0.000 0.497 222 N N -0.998 117.385 118.700 -0.529 0.000 2.721 222 N HA -0.166 4.574 4.740 0.000 0.000 0.249 222 N C 0.130 175.157 175.510 -0.805 0.000 1.072 222 N CA 0.435 53.131 53.050 -0.590 0.000 0.710 222 N CB -1.016 37.385 38.487 -0.143 0.000 0.993 222 N HN 1.218 nan 8.380 nan 0.000 0.547 223 A N 0.205 122.127 122.820 -1.496 0.000 2.488 223 A HA 0.385 4.705 4.320 0.000 0.000 0.249 223 A C 0.719 177.992 177.584 -0.519 0.000 1.083 223 A CA 0.411 51.721 52.037 -1.212 0.000 0.768 223 A CB 0.685 18.913 19.000 -1.286 0.000 1.017 223 A HN 0.432 nan 8.150 nan 0.000 0.496 224 S N 0.440 116.012 115.700 -0.215 0.000 2.576 224 S HA 0.238 4.708 4.470 0.000 0.000 0.276 224 S C 0.788 175.385 174.600 -0.006 0.000 1.339 224 S CA 0.021 58.198 58.200 -0.039 0.000 1.039 224 S CB 0.402 63.622 63.200 0.034 0.000 0.902 224 S HN 0.717 nan 8.310 nan 0.000 0.516 225 D N 3.730 124.150 120.400 0.033 0.000 2.350 225 D HA -0.003 4.637 4.640 0.000 0.000 0.213 225 D C 1.592 177.909 176.300 0.028 0.000 1.031 225 D CA 0.002 54.025 54.000 0.038 0.000 0.861 225 D CB -0.147 40.685 40.800 0.053 0.000 0.926 225 D HN 0.334 nan 8.370 nan 0.000 0.520 226 L N 0.928 122.167 121.223 0.027 0.000 1.989 226 L HA -0.044 4.296 4.340 0.000 0.000 0.211 226 L C -0.366 176.512 176.870 0.012 0.000 1.071 226 L CA 1.673 56.526 54.840 0.021 0.000 0.749 226 L CB -2.202 39.870 42.059 0.022 0.000 0.890 226 L HN 0.087 nan 8.230 nan 0.000 0.431 227 P HA -0.159 nan 4.420 nan 0.000 0.216 227 P C 1.632 178.918 177.300 -0.024 0.000 1.153 227 P CA 1.978 65.077 63.100 -0.002 0.000 0.858 227 P CB -0.035 31.678 31.700 0.022 0.000 0.789 228 A N -0.080 122.734 122.820 -0.011 0.000 1.877 228 A HA -0.217 4.103 4.320 0.000 0.000 0.216 228 A C 2.134 179.711 177.584 -0.013 0.000 1.186 228 A CA 1.734 53.759 52.037 -0.021 0.000 0.620 228 A CB -1.077 17.919 19.000 -0.007 0.000 0.822 228 A HN 0.109 nan 8.150 nan 0.000 0.443 229 K N -0.345 120.059 120.400 0.005 0.000 2.063 229 K HA -0.117 4.203 4.320 0.000 0.000 0.208 229 K C 2.298 178.906 176.600 0.012 0.000 1.048 229 K CA 1.174 57.471 56.287 0.016 0.000 0.928 229 K CB -0.346 32.168 32.500 0.023 0.000 0.713 229 K HN 0.454 nan 8.250 nan 0.000 0.442 230 A N 1.439 124.258 122.820 -0.001 0.000 1.933 230 A HA -0.130 4.190 4.320 0.000 0.000 0.218 230 A C 2.113 179.692 177.584 -0.008 0.000 1.175 230 A CA 1.223 53.259 52.037 -0.001 0.000 0.628 230 A CB -0.569 18.424 19.000 -0.012 0.000 0.814 230 A HN 0.160 nan 8.150 nan 0.000 0.444 231 L N -0.659 120.523 121.223 -0.069 0.000 2.093 231 L HA -0.136 4.204 4.340 0.000 0.000 0.208 231 L C 2.494 179.396 176.870 0.052 0.000 1.085 231 L CA 0.891 55.650 54.840 -0.134 0.000 0.755 231 L CB -0.513 41.362 42.059 -0.305 0.000 0.904 231 L HN 0.246 nan 8.230 nan 0.000 0.435 232 V N -0.317 119.622 119.914 0.042 0.000 2.358 232 V HA -0.262 3.858 4.120 0.000 0.000 0.246 232 V C 1.995 178.141 176.094 0.087 0.000 1.047 232 V CA 1.802 64.148 62.300 0.078 0.000 1.035 232 V CB -0.461 31.397 31.823 0.058 0.000 0.658 232 V HN 0.408 nan 8.190 nan 0.000 0.452 233 D N 0.553 120.994 120.400 0.068 0.000 2.219 233 D HA -0.049 4.591 4.640 0.000 0.000 0.205 233 D C 1.877 178.225 176.300 0.079 0.000 0.970 233 D CA 1.422 55.460 54.000 0.063 0.000 0.851 233 D CB -0.146 40.682 40.800 0.046 0.000 0.943 233 D HN 0.469 nan 8.370 nan 0.000 0.488 234 A N -0.124 122.765 122.820 0.115 0.000 2.278 234 A HA 0.434 4.754 4.320 0.000 0.000 0.212 234 A C 1.462 179.134 177.584 0.146 0.000 1.213 234 A CA 0.630 52.748 52.037 0.136 0.000 0.840 234 A CB -0.382 18.734 19.000 0.193 0.000 0.866 234 A HN 0.168 nan 8.150 nan 0.000 0.489 235 G N -0.834 108.050 108.800 0.141 0.000 2.350 235 G HA2 -0.292 3.668 3.960 0.000 0.000 0.298 235 G HA3 -0.292 3.668 3.960 0.000 0.000 0.298 235 G C -0.124 174.848 174.900 0.120 0.000 1.037 235 G CA 0.123 45.290 45.100 0.112 0.000 1.074 235 G HN 0.388 nan 8.290 nan 0.000 0.511 236 Y N 0.135 120.451 120.300 0.027 0.000 2.550 236 Y HA 0.148 4.698 4.550 0.000 0.000 0.343 236 Y C 1.825 177.747 175.900 0.036 0.000 1.245 236 Y CA 0.338 58.456 58.100 0.029 0.000 1.462 236 Y CB 0.605 39.082 38.460 0.028 0.000 1.340 236 Y HN 0.296 nan 8.280 nan 0.000 0.604 237 D N 0.826 121.282 120.400 0.092 0.000 2.213 237 D HA 0.083 4.723 4.640 0.000 0.000 0.205 237 D C 0.668 177.043 176.300 0.125 0.000 0.961 237 D CA 1.077 55.127 54.000 0.082 0.000 0.853 237 D CB 0.277 41.102 40.800 0.042 0.000 0.967 237 D HN 0.613 nan 8.370 nan 0.000 0.496 238 G N -0.081 108.824 108.800 0.176 0.000 2.696 238 G HA2 0.624 4.584 3.960 0.000 0.000 0.295 238 G HA3 0.624 4.584 3.960 0.000 0.000 0.295 238 G C -1.313 173.681 174.900 0.157 0.000 1.398 238 G CA -0.544 44.646 45.100 0.150 0.000 0.920 238 G HN -0.020 nan 8.290 nan 0.000 0.492 239 I N 0.575 121.190 120.570 0.075 0.000 2.582 239 I HA 0.411 4.581 4.170 0.000 0.000 0.292 239 I C -0.632 175.471 176.117 -0.023 0.000 1.066 239 I CA -1.131 60.180 61.300 0.020 0.000 1.053 239 I CB 2.645 40.631 38.000 -0.024 0.000 1.241 239 I HN 0.151 nan 8.210 nan 0.000 0.421 240 V N 4.060 123.965 119.914 -0.015 0.000 2.417 240 V HA 0.328 4.448 4.120 0.000 0.000 0.291 240 V C 0.089 176.146 176.094 -0.062 0.000 1.024 240 V CA -0.499 61.782 62.300 -0.032 0.000 0.861 240 V CB 1.707 33.552 31.823 0.037 0.000 0.985 240 V HN 0.768 nan 8.190 nan 0.000 0.436 241 S N 4.090 119.715 115.700 -0.126 0.000 2.457 241 S HA 0.643 5.113 4.470 0.000 0.000 0.289 241 S C 0.228 174.761 174.600 -0.111 0.000 1.163 241 S CA -0.330 57.786 58.200 -0.140 0.000 1.078 241 S CB 0.924 63.979 63.200 -0.242 0.000 0.987 241 S HN 1.067 nan 8.310 nan 0.000 0.482 242 A N 4.946 127.714 122.820 -0.087 0.000 2.666 242 A HA 0.607 4.927 4.320 0.000 0.000 0.312 242 A C 0.841 178.281 177.584 -0.240 0.000 1.471 242 A CA -0.289 51.672 52.037 -0.126 0.000 1.134 242 A CB -0.654 18.299 19.000 -0.078 0.000 1.129 242 A HN 0.975 nan 8.150 nan 0.000 0.539 243 G N 0.546 109.231 108.800 -0.192 0.000 2.580 243 G HA2 0.506 4.466 3.960 0.000 0.000 0.278 243 G HA3 0.506 4.466 3.960 0.000 0.000 0.278 243 G C 0.229 175.019 174.900 -0.183 0.000 1.212 243 G CA 0.171 45.157 45.100 -0.191 0.000 0.939 243 G HN 1.510 nan 8.290 nan 0.000 0.513 244 V N -1.117 118.717 119.914 -0.134 0.000 2.617 244 V HA 0.820 4.940 4.120 0.000 0.000 0.298 244 V C 1.181 177.240 176.094 -0.058 0.000 1.048 244 V CA 0.414 62.660 62.300 -0.090 0.000 0.964 244 V CB 0.413 32.206 31.823 -0.049 0.000 1.004 244 V HN 2.279 nan 8.190 nan 0.000 0.466 245 G N 3.365 112.142 108.800 -0.039 0.000 2.614 245 G HA2 -0.385 3.575 3.960 0.000 0.000 0.303 245 G HA3 -0.385 3.575 3.960 0.000 0.000 0.303 245 G C 0.451 175.333 174.900 -0.030 0.000 1.270 245 G CA 0.741 45.826 45.100 -0.025 0.000 0.988 245 G HN 1.514 nan 8.290 nan 0.000 0.551 246 N N 2.718 121.405 118.700 -0.021 0.000 3.254 246 N HA 0.411 5.151 4.740 0.000 0.000 0.308 246 N C 1.396 176.886 175.510 -0.033 0.000 1.281 246 N CA 1.440 54.478 53.050 -0.019 0.000 1.212 246 N CB -0.977 37.508 38.487 -0.005 0.000 1.478 246 N HN 2.038 nan 8.380 nan 0.000 0.548 247 G N 0.786 109.552 108.800 -0.057 0.000 2.153 247 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 247 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 247 G C 0.301 175.130 174.900 -0.119 0.000 0.994 247 G CA 0.017 45.062 45.100 -0.091 0.000 0.698 247 G HN 0.612 nan 8.290 nan 0.000 0.521 248 N N -0.361 118.285 118.700 -0.090 0.000 2.424 248 N HA 0.616 5.356 4.740 0.000 0.000 0.257 248 N C 0.318 175.753 175.510 -0.125 0.000 1.250 248 N CA -0.040 52.953 53.050 -0.094 0.000 0.946 248 N CB 0.472 38.940 38.487 -0.032 0.000 1.175 248 N HN 0.313 nan 8.380 nan 0.000 0.477 249 L N 1.734 122.878 121.223 -0.132 0.000 2.362 249 L HA 0.348 4.688 4.340 0.000 0.000 0.271 249 L C -0.456 176.422 176.870 0.014 0.000 1.002 249 L CA -1.041 53.724 54.840 -0.124 0.000 0.818 249 L CB 1.334 43.202 42.059 -0.317 0.000 1.298 249 L HN 0.456 nan 8.230 nan 0.000 0.420 250 Y N 2.405 122.652 120.300 -0.088 0.000 2.511 250 Y HA -0.020 4.530 4.550 0.000 0.000 0.332 250 Y C 1.558 177.467 175.900 0.016 0.000 1.177 250 Y CA 0.176 58.239 58.100 -0.062 0.000 1.422 250 Y CB 0.724 39.092 38.460 -0.154 0.000 1.271 250 Y HN 0.603 nan 8.280 nan 0.000 0.550 251 K N 2.069 121.992 120.400 -0.796 0.000 2.030 251 K HA -0.293 4.027 4.320 0.000 0.000 0.222 251 K C 2.001 178.457 176.600 -0.240 0.000 1.056 251 K CA 2.588 58.578 56.287 -0.494 0.000 0.957 251 K CB -0.391 31.721 32.500 -0.647 0.000 0.727 251 K HN 0.860 nan 8.250 nan 0.000 0.452 252 S N 0.197 115.757 115.700 -0.233 0.000 2.370 252 S HA -0.124 4.346 4.470 0.000 0.000 0.226 252 S C 1.991 176.651 174.600 0.100 0.000 1.033 252 S CA 1.427 59.659 58.200 0.054 0.000 1.011 252 S CB -0.154 63.175 63.200 0.214 0.000 0.852 252 S HN 0.179 nan 8.310 nan 0.000 0.457 253 V N 1.210 121.211 119.914 0.146 0.000 2.427 253 V HA -0.114 4.006 4.120 0.000 0.000 0.248 253 V C 1.917 178.068 176.094 0.095 0.000 1.051 253 V CA 1.428 63.778 62.300 0.083 0.000 1.048 253 V CB -0.727 31.117 31.823 0.035 0.000 0.666 253 V HN 0.420 nan 8.190 nan 0.000 0.456 254 F N 1.768 121.675 119.950 -0.072 0.000 2.065 254 F HA -0.217 4.311 4.527 0.000 0.000 0.298 254 F C 2.246 178.012 175.800 -0.057 0.000 1.112 254 F CA 1.939 59.887 58.000 -0.086 0.000 1.212 254 F CB -0.768 38.156 39.000 -0.127 0.000 0.975 254 F HN 0.247 nan 8.300 nan 0.000 0.476 255 D N -0.506 120.021 120.400 0.210 0.000 2.103 255 D HA -0.190 4.450 4.640 0.000 0.000 0.190 255 D C 2.312 178.680 176.300 0.113 0.000 0.997 255 D CA 2.365 56.411 54.000 0.077 0.000 0.833 255 D CB -0.939 39.861 40.800 -0.001 0.000 0.961 255 D HN 0.242 nan 8.370 nan 0.000 0.447 256 T N 0.924 115.534 114.554 0.094 0.000 2.737 256 T HA -0.162 4.188 4.350 0.000 0.000 0.269 256 T C 1.843 176.605 174.700 0.103 0.000 1.040 256 T CA 0.626 62.774 62.100 0.080 0.000 1.142 256 T CB -0.245 68.657 68.868 0.056 0.000 0.861 256 T HN -0.020 nan 8.240 nan 0.000 0.456 257 L N 0.705 122.002 121.223 0.123 0.000 2.109 257 L HA 0.185 4.525 4.340 0.000 0.000 0.207 257 L C 2.667 179.729 176.870 0.319 0.000 1.086 257 L CA 1.333 56.249 54.840 0.127 0.000 0.760 257 L CB -1.189 40.845 42.059 -0.043 0.000 0.910 257 L HN 0.217 nan 8.230 nan 0.000 0.437 258 A N -0.941 122.112 122.820 0.389 0.000 1.902 258 A HA -0.238 4.082 4.320 0.000 0.000 0.217 258 A C 2.399 180.125 177.584 0.236 0.000 1.181 258 A CA 2.377 54.626 52.037 0.354 0.000 0.623 258 A CB -1.098 18.041 19.000 0.231 0.000 0.818 258 A HN 0.528 nan 8.150 nan 0.000 0.443 259 T N -2.246 112.410 114.554 0.170 0.000 2.857 259 T HA 0.115 4.465 4.350 0.000 0.000 0.266 259 T C 1.969 176.741 174.700 0.120 0.000 1.048 259 T CA 1.595 63.768 62.100 0.121 0.000 1.139 259 T CB -0.626 68.294 68.868 0.086 0.000 0.874 259 T HN 0.576 nan 8.240 nan 0.000 0.455 260 A N 2.328 125.227 122.820 0.132 0.000 1.865 260 A HA 0.188 4.508 4.320 0.000 0.000 0.217 260 A C 2.901 180.566 177.584 0.136 0.000 1.191 260 A CA 2.380 54.488 52.037 0.119 0.000 0.623 260 A CB -1.598 17.466 19.000 0.108 0.000 0.826 260 A HN 0.819 nan 8.150 nan 0.000 0.444 261 A N -0.415 122.519 122.820 0.191 0.000 1.892 261 A HA -0.242 4.078 4.320 0.000 0.000 0.218 261 A C 2.117 179.778 177.584 0.128 0.000 1.188 261 A CA 2.132 54.285 52.037 0.193 0.000 0.631 261 A CB -0.553 18.617 19.000 0.284 0.000 0.822 261 A HN 0.566 nan 8.150 nan 0.000 0.447 262 K N -0.821 119.650 120.400 0.118 0.000 2.074 262 K HA -0.142 4.178 4.320 0.000 0.000 0.209 262 K C 1.915 178.558 176.600 0.071 0.000 1.048 262 K CA 1.804 58.140 56.287 0.081 0.000 0.926 262 K CB -0.386 32.159 32.500 0.075 0.000 0.713 262 K HN 0.719 nan 8.250 nan 0.000 0.444 263 T N -2.422 112.179 114.554 0.078 0.000 3.284 263 T HA 0.138 4.488 4.350 0.000 0.000 0.252 263 T C 1.065 175.805 174.700 0.067 0.000 1.144 263 T CA 0.503 62.642 62.100 0.066 0.000 1.021 263 T CB 0.062 68.969 68.868 0.065 0.000 0.984 263 T HN 0.386 nan 8.240 nan 0.000 0.545 264 G N 0.501 109.346 108.800 0.075 0.000 2.132 264 G HA2 -0.227 3.733 3.960 0.000 0.000 0.234 264 G HA3 -0.227 3.733 3.960 0.000 0.000 0.234 264 G C 0.089 175.039 174.900 0.084 0.000 0.989 264 G CA 0.055 45.199 45.100 0.074 0.000 0.676 264 G HN 0.698 nan 8.290 nan 0.000 0.522 265 T N 1.242 115.854 114.554 0.098 0.000 2.869 265 T HA 0.612 4.962 4.350 0.000 0.000 0.295 265 T C 0.785 175.551 174.700 0.111 0.000 0.987 265 T CA 0.520 62.682 62.100 0.104 0.000 1.109 265 T CB 1.517 70.449 68.868 0.107 0.000 0.932 265 T HN 1.323 nan 8.240 nan 0.000 0.518 266 A N 3.281 126.163 122.820 0.103 0.000 2.454 266 A HA 0.512 4.832 4.320 0.000 0.000 0.260 266 A C -0.147 177.477 177.584 0.068 0.000 1.106 266 A CA -0.379 51.716 52.037 0.097 0.000 0.780 266 A CB 0.126 19.185 19.000 0.097 0.000 1.044 266 A HN 0.673 nan 8.150 nan 0.000 0.498 267 V N 4.309 124.257 119.914 0.057 0.000 2.443 267 V HA 0.357 4.477 4.120 0.000 0.000 0.293 267 V C -0.466 175.524 176.094 -0.173 0.000 1.021 267 V CA -0.421 61.835 62.300 -0.074 0.000 0.848 267 V CB 1.660 33.388 31.823 -0.159 0.000 0.998 267 V HN 0.650 nan 8.190 nan 0.000 0.424 268 V N 6.231 126.015 119.914 -0.216 0.000 2.384 268 V HA 0.490 4.610 4.120 0.000 0.000 0.287 268 V C 0.193 176.125 176.094 -0.271 0.000 1.020 268 V CA -0.802 61.336 62.300 -0.270 0.000 0.850 268 V CB 1.871 33.521 31.823 -0.288 0.000 0.987 268 V HN 0.771 nan 8.190 nan 0.000 0.436 269 R N 2.885 123.219 120.500 -0.277 0.000 2.234 269 R HA 0.575 4.915 4.340 0.000 0.000 0.324 269 R C 0.105 176.321 176.300 -0.141 0.000 1.054 269 R CA 0.013 55.969 56.100 -0.240 0.000 0.912 269 R CB 1.449 31.610 30.300 -0.230 0.000 1.030 269 R HN 0.736 nan 8.270 nan 0.000 0.455 270 S N 1.253 116.889 115.700 -0.108 0.000 2.921 270 S HA 0.568 5.038 4.470 0.000 0.000 0.315 270 S C -0.922 173.639 174.600 -0.065 0.000 1.087 270 S CA -0.580 57.591 58.200 -0.047 0.000 0.877 270 S CB 1.870 65.071 63.200 0.002 0.000 1.340 270 S HN 0.438 nan 8.310 nan 0.000 0.622 271 S N -0.958 114.716 115.700 -0.043 0.000 2.540 271 S HA 0.413 4.883 4.470 0.000 0.000 0.275 271 S C 0.453 175.017 174.600 -0.060 0.000 1.123 271 S CA -0.675 57.485 58.200 -0.066 0.000 0.907 271 S CB 1.257 64.429 63.200 -0.046 0.000 1.081 271 S HN 0.743 nan 8.310 nan 0.000 0.476 272 R N 2.039 122.464 120.500 -0.126 0.000 2.241 272 R HA 0.102 4.442 4.340 0.000 0.000 0.224 272 R C 0.379 176.675 176.300 -0.006 0.000 1.101 272 R CA 0.611 56.662 56.100 -0.082 0.000 0.995 272 R CB -0.889 29.250 30.300 -0.269 0.000 0.870 272 R HN 0.316 nan 8.270 nan 0.000 0.463 273 V N 3.716 123.615 119.914 -0.025 0.000 2.585 273 V HA 0.041 4.162 4.120 0.000 0.000 0.296 273 V C -1.166 174.930 176.094 0.004 0.000 1.035 273 V CA -1.112 61.184 62.300 -0.006 0.000 1.084 273 V CB 1.284 33.098 31.823 -0.015 0.000 0.953 273 V HN 0.240 nan 8.190 nan 0.000 0.483 274 P HA 0.023 nan 4.420 nan 0.000 0.229 274 P C 0.436 177.737 177.300 0.001 0.000 1.160 274 P CA 0.722 63.828 63.100 0.010 0.000 0.777 274 P CB 0.153 31.858 31.700 0.009 0.000 0.814 275 T N -4.736 109.813 114.554 -0.008 0.000 2.865 275 T HA 0.664 5.014 4.350 0.000 0.000 0.294 275 T C 0.009 174.694 174.700 -0.024 0.000 1.119 275 T CA -0.140 61.947 62.100 -0.021 0.000 1.007 275 T CB 1.956 70.803 68.868 -0.035 0.000 1.225 275 T HN 0.279 nan 8.240 nan 0.000 0.515 276 G N -0.158 108.619 108.800 -0.038 0.000 2.712 276 G HA2 0.456 4.416 3.960 0.000 0.000 0.683 276 G HA3 0.456 4.416 3.960 0.000 0.000 0.683 276 G C -0.344 174.551 174.900 -0.008 0.000 1.320 276 G CA -0.280 44.800 45.100 -0.033 0.000 0.847 276 G HN 1.785 nan 8.290 nan 0.000 0.553 277 A N -0.348 122.475 122.820 0.005 0.000 2.325 277 A HA 0.873 5.193 4.320 0.000 0.000 0.333 277 A C 0.428 178.025 177.584 0.022 0.000 1.155 277 A CA 0.410 52.465 52.037 0.029 0.000 0.814 277 A CB 1.458 20.488 19.000 0.049 0.000 1.206 277 A HN 1.526 nan 8.150 nan 0.000 0.482 278 T N 2.678 117.248 114.554 0.026 0.000 2.729 278 T HA 0.437 4.787 4.350 0.000 0.000 0.296 278 T C 0.638 175.352 174.700 0.024 0.000 0.928 278 T CA 0.279 62.386 62.100 0.012 0.000 1.045 278 T CB -0.159 68.707 68.868 -0.005 0.000 0.902 278 T HN 0.844 nan 8.240 nan 0.000 0.500 279 T N 2.459 117.026 114.554 0.022 0.000 2.909 279 T HA 0.373 4.723 4.350 0.000 0.000 0.289 279 T C 0.142 174.862 174.700 0.034 0.000 1.005 279 T CA -0.981 61.139 62.100 0.032 0.000 1.084 279 T CB 0.986 69.872 68.868 0.031 0.000 0.975 279 T HN 0.513 nan 8.240 nan 0.000 0.509 280 Q N 0.913 120.738 119.800 0.042 0.000 2.337 280 Q HA 0.014 4.354 4.340 0.000 0.000 0.270 280 Q C -0.003 176.026 176.000 0.048 0.000 1.002 280 Q CA 0.097 55.928 55.803 0.047 0.000 0.888 280 Q CB 0.161 28.928 28.738 0.050 0.000 1.222 280 Q HN 0.787 nan 8.270 nan 0.000 0.400 281 D N 1.714 122.150 120.400 0.059 0.000 2.845 281 D HA -0.306 4.334 4.640 0.000 0.000 0.229 281 D C 0.237 176.569 176.300 0.054 0.000 1.170 281 D CA 0.861 54.898 54.000 0.062 0.000 0.717 281 D CB -0.614 40.215 40.800 0.049 0.000 1.073 281 D HN 0.646 nan 8.370 nan 0.000 0.424 282 A N 0.280 123.129 122.820 0.049 0.000 1.849 282 A HA -0.069 4.251 4.320 0.000 0.000 0.214 282 A C 2.072 179.685 177.584 0.047 0.000 1.269 282 A CA 0.702 52.763 52.037 0.041 0.000 0.605 282 A CB 0.157 19.176 19.000 0.031 0.000 0.937 282 A HN 0.102 nan 8.150 nan 0.000 0.461 283 E N -0.555 119.673 120.200 0.046 0.000 2.216 283 E HA 0.140 4.490 4.350 0.000 0.000 0.192 283 E C -0.258 176.394 176.600 0.087 0.000 0.973 283 E CA 0.367 56.798 56.400 0.052 0.000 0.851 283 E CB 0.372 30.090 29.700 0.030 0.000 0.804 283 E HN 0.285 nan 8.360 nan 0.000 0.477 284 V N 2.096 122.068 119.914 0.096 0.000 2.581 284 V HA 0.113 4.233 4.120 0.000 0.000 0.303 284 V C 0.001 176.214 176.094 0.199 0.000 1.041 284 V CA -0.916 61.486 62.300 0.169 0.000 0.907 284 V CB 2.013 33.903 31.823 0.111 0.000 0.994 284 V HN -0.038 nan 8.190 nan 0.000 0.442 285 D N 2.989 123.556 120.400 0.279 0.000 2.498 285 D HA 0.011 4.651 4.640 0.000 0.000 0.229 285 D C 0.899 177.311 176.300 0.187 0.000 1.188 285 D CA 0.044 54.159 54.000 0.192 0.000 1.028 285 D CB 0.463 41.350 40.800 0.145 0.000 1.087 285 D HN 0.513 nan 8.370 nan 0.000 0.510 286 D N 2.424 122.912 120.400 0.147 0.000 2.116 286 D HA -0.224 4.416 4.640 0.000 0.000 0.193 286 D C 1.815 178.121 176.300 0.010 0.000 0.998 286 D CA 1.415 55.488 54.000 0.122 0.000 0.836 286 D CB -0.033 40.844 40.800 0.128 0.000 0.951 286 D HN 0.543 nan 8.370 nan 0.000 0.449 287 A N 0.893 123.705 122.820 -0.014 0.000 1.908 287 A HA -0.234 4.086 4.320 0.000 0.000 0.218 287 A C 2.115 179.609 177.584 -0.151 0.000 1.181 287 A CA 1.926 53.928 52.037 -0.058 0.000 0.627 287 A CB -0.543 18.430 19.000 -0.045 0.000 0.818 287 A HN 0.172 nan 8.150 nan 0.000 0.445 288 K N -2.117 118.132 120.400 -0.252 0.000 2.209 288 K HA -0.143 4.177 4.320 0.000 0.000 0.204 288 K C 0.934 177.144 176.600 -0.651 0.000 1.048 288 K CA 1.651 57.637 56.287 -0.501 0.000 0.940 288 K CB -0.170 31.894 32.500 -0.726 0.000 0.729 288 K HN 0.677 nan 8.250 nan 0.000 0.451 289 Y N -1.968 118.144 120.300 -0.313 0.000 2.426 289 Y HA 0.286 4.836 4.550 0.000 0.000 0.249 289 Y C 0.976 176.592 175.900 -0.473 0.000 1.103 289 Y CA -0.006 57.789 58.100 -0.510 0.000 1.256 289 Y CB 1.447 39.303 38.460 -1.007 0.000 1.208 289 Y HN 0.098 nan 8.280 nan 0.000 0.519 290 G N 0.434 109.128 108.800 -0.177 0.000 2.171 290 G HA2 -0.245 3.715 3.960 0.000 0.000 0.238 290 G HA3 -0.245 3.715 3.960 0.000 0.000 0.238 290 G C -0.428 174.578 174.900 0.178 0.000 1.039 290 G CA -0.474 44.624 45.100 -0.004 0.000 0.759 290 G HN 0.059 nan 8.290 nan 0.000 0.501 291 F N -0.714 119.276 119.950 0.067 0.000 2.403 291 F HA 0.745 5.272 4.527 0.000 0.000 0.326 291 F C 0.742 176.517 175.800 -0.042 0.000 1.081 291 F CA -2.031 55.968 58.000 -0.001 0.000 1.041 291 F CB 1.760 40.749 39.000 -0.018 0.000 1.234 291 F HN -0.013 nan 8.300 nan 0.000 0.503 292 V N 1.407 121.369 119.914 0.081 0.000 2.555 292 V HA 0.740 4.860 4.120 0.000 0.000 0.302 292 V C -0.206 175.797 176.094 -0.152 0.000 1.038 292 V CA -1.141 61.109 62.300 -0.084 0.000 0.887 292 V CB 1.455 33.113 31.823 -0.275 0.000 0.991 292 V HN 0.889 nan 8.190 nan 0.000 0.434 293 A N 2.605 125.368 122.820 -0.094 0.000 2.301 293 A HA 0.582 4.902 4.320 0.000 0.000 0.312 293 A C 0.973 178.511 177.584 -0.078 0.000 1.182 293 A CA 0.188 52.182 52.037 -0.073 0.000 0.826 293 A CB 1.106 20.106 19.000 -0.000 0.000 1.134 293 A HN 1.163 nan 8.150 nan 0.000 0.501 294 S N 2.268 117.943 115.700 -0.043 0.000 2.593 294 S HA 0.399 4.870 4.470 0.000 0.000 0.217 294 S C 1.219 175.956 174.600 0.228 0.000 0.966 294 S CA 0.931 59.215 58.200 0.142 0.000 0.914 294 S CB -0.996 62.302 63.200 0.162 0.000 0.776 294 S HN 2.608 nan 8.310 nan 0.000 0.523 295 G N 1.798 110.678 108.800 0.133 0.000 2.550 295 G HA2 -0.382 3.578 3.960 0.000 0.000 0.277 295 G HA3 -0.382 3.578 3.960 0.000 0.000 0.277 295 G C 0.742 175.703 174.900 0.102 0.000 1.190 295 G CA 0.916 46.091 45.100 0.125 0.000 0.971 295 G HN 1.256 nan 8.290 nan 0.000 0.559 296 T N -0.305 114.314 114.554 0.108 0.000 3.194 296 T HA 0.448 4.799 4.350 0.000 0.000 0.251 296 T C 1.158 175.892 174.700 0.056 0.000 1.132 296 T CA 0.814 62.963 62.100 0.081 0.000 1.028 296 T CB -0.313 68.629 68.868 0.122 0.000 0.976 296 T HN 0.613 nan 8.240 nan 0.000 0.535 297 L N 3.854 125.122 121.223 0.075 0.000 2.313 297 L HA 0.317 4.657 4.340 0.000 0.000 0.282 297 L C 1.038 177.948 176.870 0.067 0.000 1.092 297 L CA -0.776 54.096 54.840 0.052 0.000 0.831 297 L CB 0.287 42.419 42.059 0.121 0.000 1.159 297 L HN 0.488 nan 8.230 nan 0.000 0.442 298 N N 3.695 122.420 118.700 0.041 0.000 2.317 298 N HA 0.172 4.912 4.740 0.000 0.000 0.245 298 N C -2.199 173.361 175.510 0.083 0.000 1.294 298 N CA -1.459 51.624 53.050 0.054 0.000 0.924 298 N CB 0.675 39.190 38.487 0.047 0.000 1.186 298 N HN 0.209 nan 8.380 nan 0.000 0.495 299 P HA -0.205 nan 4.420 nan 0.000 0.216 299 P C 1.406 178.784 177.300 0.129 0.000 1.150 299 P CA 1.548 64.706 63.100 0.096 0.000 0.837 299 P CB -0.004 31.749 31.700 0.089 0.000 0.786 300 Q N -0.200 119.680 119.800 0.134 0.000 2.311 300 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 300 Q C 1.553 177.674 176.000 0.201 0.000 0.954 300 Q CA 1.250 57.154 55.803 0.167 0.000 0.885 300 Q CB -0.600 28.235 28.738 0.162 0.000 0.963 300 Q HN 0.281 nan 8.270 nan 0.000 0.471 301 K N 0.735 121.231 120.400 0.161 0.000 2.186 301 K HA 0.146 4.466 4.320 0.000 0.000 0.202 301 K C 2.077 178.827 176.600 0.251 0.000 1.052 301 K CA 0.858 57.246 56.287 0.169 0.000 0.965 301 K CB 0.060 32.539 32.500 -0.034 0.000 0.746 301 K HN 0.247 nan 8.250 nan 0.000 0.457 302 A N 1.915 124.876 122.820 0.235 0.000 2.014 302 A HA -0.144 4.176 4.320 0.000 0.000 0.218 302 A C 2.088 179.878 177.584 0.343 0.000 1.163 302 A CA 1.025 53.274 52.037 0.354 0.000 0.652 302 A CB -0.383 18.825 19.000 0.347 0.000 0.808 302 A HN 0.236 nan 8.150 nan 0.000 0.449 303 R N -0.138 120.520 120.500 0.262 0.000 2.075 303 R HA -0.077 4.263 4.340 0.000 0.000 0.232 303 R C 1.740 178.189 176.300 0.249 0.000 1.126 303 R CA 1.773 58.020 56.100 0.245 0.000 0.963 303 R CB -0.544 29.888 30.300 0.219 0.000 0.858 303 R HN 0.219 nan 8.270 nan 0.000 0.435 304 V N 1.696 121.767 119.914 0.261 0.000 2.282 304 V HA -0.270 3.850 4.120 0.000 0.000 0.249 304 V C 2.374 178.454 176.094 -0.024 0.000 1.057 304 V CA 1.858 64.271 62.300 0.187 0.000 1.032 304 V CB -0.580 31.320 31.823 0.128 0.000 0.645 304 V HN 0.366 nan 8.190 nan 0.000 0.447 305 L N -0.649 120.551 121.223 -0.039 0.000 2.056 305 L HA -0.072 4.269 4.340 0.000 0.000 0.207 305 L C 2.140 178.929 176.870 -0.134 0.000 1.078 305 L CA 1.687 56.347 54.840 -0.300 0.000 0.749 305 L CB -0.631 41.137 42.059 -0.485 0.000 0.901 305 L HN 0.294 nan 8.230 nan 0.000 0.433 306 L N -0.579 120.774 121.223 0.217 0.000 2.046 306 L HA -0.240 4.100 4.340 0.000 0.000 0.208 306 L C 2.469 179.433 176.870 0.155 0.000 1.077 306 L CA 1.775 56.811 54.840 0.327 0.000 0.747 306 L CB -0.680 41.593 42.059 0.357 0.000 0.896 306 L HN 0.424 nan 8.230 nan 0.000 0.432 307 Q N -1.107 118.764 119.800 0.119 0.000 2.030 307 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 307 Q C 2.181 178.195 176.000 0.023 0.000 0.986 307 Q CA 1.638 57.502 55.803 0.102 0.000 0.843 307 Q CB -0.370 28.465 28.738 0.162 0.000 0.904 307 Q HN 0.367 nan 8.270 nan 0.000 0.420 308 L N 0.511 121.652 121.223 -0.137 0.000 2.012 308 L HA -0.176 4.164 4.340 0.000 0.000 0.210 308 L C 2.366 179.165 176.870 -0.118 0.000 1.073 308 L CA 2.091 56.727 54.840 -0.341 0.000 0.748 308 L CB -1.424 39.994 42.059 -1.069 0.000 0.891 308 L HN 0.191 nan 8.230 nan 0.000 0.431 309 A N -1.226 121.558 122.820 -0.059 0.000 2.024 309 A HA -0.160 4.160 4.320 0.000 0.000 0.220 309 A C 2.249 179.942 177.584 0.182 0.000 1.164 309 A CA 1.279 53.444 52.037 0.213 0.000 0.643 309 A CB -0.705 18.445 19.000 0.250 0.000 0.806 309 A HN 0.428 nan 8.150 nan 0.000 0.451 310 L N 0.028 121.328 121.223 0.128 0.000 2.552 310 L HA -0.048 4.292 4.340 0.000 0.000 0.227 310 L C 2.174 179.102 176.870 0.096 0.000 1.146 310 L CA 1.280 56.188 54.840 0.113 0.000 0.858 310 L CB -0.272 41.848 42.059 0.100 0.000 0.969 310 L HN 0.610 nan 8.230 nan 0.000 0.451 311 T N -4.467 110.150 114.554 0.105 0.000 3.235 311 T HA 0.099 4.449 4.350 0.000 0.000 0.251 311 T C 1.143 175.899 174.700 0.094 0.000 1.060 311 T CA -0.092 62.064 62.100 0.093 0.000 0.949 311 T CB 0.331 69.256 68.868 0.095 0.000 1.020 311 T HN 0.247 nan 8.240 nan 0.000 0.564 312 Q N -0.052 119.810 119.800 0.102 0.000 2.104 312 Q HA 0.240 4.580 4.340 0.000 0.000 0.240 312 Q C 0.298 176.340 176.000 0.070 0.000 0.743 312 Q CA 0.307 56.156 55.803 0.076 0.000 0.920 312 Q CB 1.557 30.341 28.738 0.076 0.000 1.198 312 Q HN 0.542 nan 8.270 nan 0.000 0.465 313 T N -0.578 114.029 114.554 0.088 0.000 2.927 313 T HA 0.316 4.666 4.350 0.000 0.000 0.350 313 T C -1.289 173.466 174.700 0.091 0.000 1.746 313 T CA -0.409 61.740 62.100 0.080 0.000 1.081 313 T CB 1.251 70.169 68.868 0.082 0.000 1.551 313 T HN -0.036 nan 8.240 nan 0.000 0.489 314 K N 1.215 121.662 120.400 0.079 0.000 2.438 314 K HA 0.199 4.519 4.320 0.000 0.000 0.205 314 K C -0.457 176.191 176.600 0.080 0.000 1.033 314 K CA -0.492 55.844 56.287 0.082 0.000 1.089 314 K CB 0.514 33.056 32.500 0.069 0.000 0.857 314 K HN 0.471 nan 8.250 nan 0.000 0.522 315 D N 1.799 122.246 120.400 0.079 0.000 2.317 315 D HA 0.082 4.722 4.640 0.000 0.000 0.252 315 D C -1.828 174.522 176.300 0.084 0.000 1.174 315 D CA -2.350 51.693 54.000 0.072 0.000 0.866 315 D CB 1.667 42.504 40.800 0.062 0.000 1.127 315 D HN -0.153 nan 8.370 nan 0.000 0.467 316 P HA -0.194 nan 4.420 nan 0.000 0.215 316 P C 1.134 178.483 177.300 0.082 0.000 1.163 316 P CA 1.625 64.775 63.100 0.083 0.000 0.894 316 P CB 0.217 31.963 31.700 0.076 0.000 0.791 317 Q N -0.888 118.953 119.800 0.068 0.000 2.135 317 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 317 Q C 2.358 178.408 176.000 0.084 0.000 0.981 317 Q CA 1.456 57.298 55.803 0.065 0.000 0.856 317 Q CB -0.460 28.306 28.738 0.047 0.000 0.902 317 Q HN 0.369 nan 8.270 nan 0.000 0.425 318 Q N 0.146 120.002 119.800 0.092 0.000 2.187 318 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 318 Q C 1.858 177.958 176.000 0.166 0.000 0.957 318 Q CA 0.637 56.506 55.803 0.111 0.000 0.857 318 Q CB 0.240 29.035 28.738 0.094 0.000 0.929 318 Q HN 0.391 nan 8.270 nan 0.000 0.453 319 I N 0.065 120.743 120.570 0.179 0.000 2.202 319 I HA -0.278 3.892 4.170 0.000 0.000 0.242 319 I C 2.362 178.687 176.117 0.346 0.000 1.091 319 I CA 0.940 62.403 61.300 0.272 0.000 1.368 319 I CB -0.285 37.844 38.000 0.216 0.000 1.058 319 I HN 0.276 nan 8.210 nan 0.000 0.410 320 Q N 1.399 121.318 119.800 0.199 0.000 1.998 320 Q HA -0.320 4.020 4.340 0.000 0.000 0.209 320 Q C 2.178 178.326 176.000 0.248 0.000 1.002 320 Q CA 2.131 58.041 55.803 0.178 0.000 0.858 320 Q CB -0.525 28.273 28.738 0.101 0.000 0.932 320 Q HN 0.395 nan 8.270 nan 0.000 0.416 321 Q N -0.632 119.277 119.800 0.182 0.000 2.173 321 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 321 Q C 2.098 178.213 176.000 0.192 0.000 0.989 321 Q CA 1.818 57.710 55.803 0.149 0.000 0.872 321 Q CB -0.255 28.547 28.738 0.105 0.000 0.909 321 Q HN 0.566 nan 8.270 nan 0.000 0.420 322 I N -0.371 120.370 120.570 0.286 0.000 2.286 322 I HA -0.257 3.913 4.170 0.000 0.000 0.248 322 I C 1.581 177.891 176.117 0.321 0.000 1.115 322 I CA 0.973 62.495 61.300 0.371 0.000 1.392 322 I CB -0.270 37.974 38.000 0.408 0.000 1.065 322 I HN 0.185 nan 8.210 nan 0.000 0.418 323 F N 1.168 121.232 119.950 0.189 0.000 2.502 323 F HA -0.090 4.437 4.527 0.000 0.000 0.298 323 F C 1.885 177.751 175.800 0.110 0.000 1.111 323 F CA 0.863 58.959 58.000 0.160 0.000 1.445 323 F CB -0.461 38.614 39.000 0.124 0.000 1.081 323 F HN 0.139 nan 8.300 nan 0.000 0.558 324 N N -0.657 118.167 118.700 0.206 0.000 2.336 324 N HA 0.020 4.760 4.740 0.000 0.000 0.189 324 N C 1.275 176.767 175.510 -0.030 0.000 1.113 324 N CA 0.407 53.511 53.050 0.090 0.000 0.858 324 N CB 0.127 38.664 38.487 0.084 0.000 0.970 324 N HN 0.429 nan 8.380 nan 0.000 0.471 325 Q N -1.276 118.452 119.800 -0.121 0.000 2.404 325 Q HA 0.182 4.522 4.340 0.000 0.000 0.262 325 Q C -0.257 175.382 176.000 -0.601 0.000 0.846 325 Q CA 0.329 55.872 55.803 -0.434 0.000 0.978 325 Q CB 0.873 29.187 28.738 -0.707 0.000 1.156 325 Q HN 0.247 nan 8.270 nan 0.000 0.548 326 Y N 0.000 120.318 120.300 0.031 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 326 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758