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 3bwm_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDTKEQRILN HVLQHAEPGN AQSVLEAIDT YCEQKEWAMN VGDKKGKIVD DATA SEQUENCE AVIQEHQPSV LLELGAYCGY SAVRMARLLS PGARLITIEI NPDCAAITQR DATA SEQUENCE MVDFAGVKDK VTLVVGASQD IIPQLKKKYD VDTLDMVFLD HWKDRYLPDT DATA SEQUENCE LLLEECGLLR KGTVLLADNV ICPGAPDFLA HVRGSSCFEC THYQSFLEYR DATA SEQUENCE EVVDGLEKAI YKGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.041 3.960 0.134 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 D N -1.814 118.595 120.400 0.015 0.000 2.639 3 D HA 0.634 5.354 4.640 0.134 0.000 0.271 3 D C 0.073 176.386 176.300 0.020 0.000 1.254 3 D CA 0.008 54.015 54.000 0.011 0.000 0.810 3 D CB 0.999 41.801 40.800 0.003 0.000 1.351 3 D HN 0.760 nan 8.370 nan 0.000 0.427 4 T N -3.128 111.436 114.554 0.016 0.000 2.936 4 T HA 0.364 4.794 4.350 0.134 0.000 0.282 4 T C 1.014 175.732 174.700 0.030 0.000 1.003 4 T CA -0.747 61.372 62.100 0.031 0.000 1.005 4 T CB 1.880 70.766 68.868 0.031 0.000 1.097 4 T HN 0.606 nan 8.240 nan 0.000 0.532 5 K N 0.133 120.570 120.400 0.061 0.000 2.103 5 K HA -0.165 4.236 4.320 0.134 0.000 0.207 5 K C 1.794 178.402 176.600 0.014 0.000 1.048 5 K CA 1.655 57.989 56.287 0.078 0.000 0.930 5 K CB -0.136 32.446 32.500 0.137 0.000 0.716 5 K HN 0.664 nan 8.250 nan 0.000 0.444 6 E N 0.594 120.780 120.200 -0.023 0.000 2.072 6 E HA -0.143 4.288 4.350 0.134 0.000 0.190 6 E C 2.029 178.542 176.600 -0.144 0.000 0.982 6 E CA 1.233 57.550 56.400 -0.139 0.000 0.803 6 E CB 0.018 29.604 29.700 -0.190 0.000 0.755 6 E HN 0.368 nan 8.360 nan 0.000 0.453 7 Q N 0.160 119.903 119.800 -0.095 0.000 2.124 7 Q HA -0.087 4.333 4.340 0.134 0.000 0.202 7 Q C 2.165 178.090 176.000 -0.125 0.000 0.977 7 Q CA 1.122 56.868 55.803 -0.095 0.000 0.850 7 Q CB -0.096 28.608 28.738 -0.056 0.000 0.901 7 Q HN 0.177 nan 8.270 nan 0.000 0.429 8 R N 0.200 120.631 120.500 -0.116 0.000 2.092 8 R HA -0.074 4.346 4.340 0.134 0.000 0.231 8 R C 2.242 178.271 176.300 -0.452 0.000 1.119 8 R CA 1.065 57.060 56.100 -0.175 0.000 0.970 8 R CB -0.266 30.012 30.300 -0.035 0.000 0.864 8 R HN 0.284 nan 8.270 nan 0.000 0.440 9 I N 0.699 121.008 120.570 -0.435 0.000 2.179 9 I HA -0.293 3.958 4.170 0.134 0.000 0.242 9 I C 2.393 178.306 176.117 -0.340 0.000 1.088 9 I CA 0.927 61.911 61.300 -0.527 0.000 1.357 9 I CB -0.266 37.576 38.000 -0.265 0.000 1.051 9 I HN 0.125 nan 8.210 nan 0.000 0.409 10 L N 1.146 122.222 121.223 -0.245 0.000 2.012 10 L HA -0.241 4.180 4.340 0.134 0.000 0.210 10 L C 2.063 178.799 176.870 -0.223 0.000 1.073 10 L CA 2.033 56.748 54.840 -0.208 0.000 0.748 10 L CB -0.867 41.090 42.059 -0.170 0.000 0.891 10 L HN 0.164 nan 8.230 nan 0.000 0.431 11 N N -1.151 117.431 118.700 -0.198 0.000 2.061 11 N HA -0.295 4.526 4.740 0.134 0.000 0.193 11 N C 1.956 177.375 175.510 -0.152 0.000 1.030 11 N CA 1.736 54.690 53.050 -0.160 0.000 0.856 11 N CB -0.313 38.106 38.487 -0.112 0.000 1.023 11 N HN 0.624 nan 8.380 nan 0.000 0.424 12 H N -0.390 118.492 119.070 -0.314 0.000 2.319 12 H HA -0.052 4.585 4.556 0.134 0.000 0.297 12 H C 1.826 177.049 175.328 -0.176 0.000 1.097 12 H CA 1.871 57.737 56.048 -0.303 0.000 1.285 12 H CB -0.270 29.143 29.762 -0.581 0.000 1.368 12 H HN 0.018 nan 8.280 nan 0.000 0.495 13 V N 0.480 120.298 119.914 -0.161 0.000 2.295 13 V HA -0.248 3.952 4.120 0.134 0.000 0.246 13 V C 2.667 178.522 176.094 -0.398 0.000 1.049 13 V CA 1.889 64.074 62.300 -0.191 0.000 1.024 13 V CB -0.619 31.099 31.823 -0.175 0.000 0.648 13 V HN 0.421 nan 8.190 nan 0.000 0.447 14 L N -0.516 120.385 121.223 -0.538 0.000 2.127 14 L HA -0.254 4.167 4.340 0.134 0.000 0.211 14 L C 2.564 179.261 176.870 -0.287 0.000 1.089 14 L CA 1.677 56.103 54.840 -0.690 0.000 0.757 14 L CB -0.480 41.313 42.059 -0.443 0.000 0.899 14 L HN 0.420 nan 8.230 nan 0.000 0.434 15 Q N -1.909 117.799 119.800 -0.153 0.000 2.354 15 Q HA -0.020 4.401 4.340 0.134 0.000 0.203 15 Q C 1.477 177.410 176.000 -0.112 0.000 0.933 15 Q CA 0.633 56.399 55.803 -0.062 0.000 0.901 15 Q CB 0.374 29.127 28.738 0.025 0.000 1.007 15 Q HN 0.636 nan 8.270 nan 0.000 0.495 16 H N -1.462 117.470 119.070 -0.230 0.000 3.205 16 H HA 0.362 4.999 4.556 0.134 0.000 0.252 16 H C 0.162 175.460 175.328 -0.050 0.000 1.015 16 H CA 0.063 55.998 56.048 -0.189 0.000 1.192 16 H CB 0.979 30.494 29.762 -0.412 0.000 1.474 16 H HN 0.072 nan 8.280 nan 0.000 0.484 17 A N 1.635 124.536 122.820 0.135 0.000 2.286 17 A HA 0.183 4.584 4.320 0.134 0.000 0.286 17 A C 0.161 177.913 177.584 0.279 0.000 1.097 17 A CA -0.406 51.763 52.037 0.219 0.000 0.821 17 A CB 0.676 19.848 19.000 0.286 0.000 1.076 17 A HN 0.363 nan 8.150 nan 0.000 0.490 18 E N 1.609 121.908 120.200 0.166 0.000 2.129 18 E HA 0.294 4.725 4.350 0.134 0.000 0.283 18 E C -2.370 174.161 176.600 -0.115 0.000 1.080 18 E CA -1.858 54.572 56.400 0.050 0.000 0.867 18 E CB 0.234 29.938 29.700 0.007 0.000 1.056 18 E HN 0.296 nan 8.360 nan 0.000 0.404 19 P HA -0.039 nan 4.420 nan 0.000 0.263 19 P C 0.518 177.499 177.300 -0.531 0.000 1.175 19 P CA 1.298 63.826 63.100 -0.952 0.000 0.761 19 P CB 0.574 31.927 31.700 -0.578 0.000 0.794 20 G N 1.706 110.174 108.800 -0.553 0.000 2.184 20 G HA2 -0.268 3.773 3.960 0.134 0.000 0.264 20 G HA3 -0.268 3.773 3.960 0.134 0.000 0.264 20 G C 0.340 175.139 174.900 -0.168 0.000 0.975 20 G CA -0.063 44.872 45.100 -0.275 0.000 0.642 20 G HN 0.703 nan 8.290 nan 0.000 0.536 21 N N 0.528 119.138 118.700 -0.150 0.000 2.501 21 N HA 0.632 5.453 4.740 0.134 0.000 0.245 21 N C 1.289 176.781 175.510 -0.030 0.000 0.974 21 N CA 0.541 53.550 53.050 -0.068 0.000 0.941 21 N CB 1.137 39.598 38.487 -0.043 0.000 1.122 21 N HN 0.344 nan 8.380 nan 0.000 0.507 22 A N 3.364 126.163 122.820 -0.034 0.000 1.898 22 A HA -0.190 4.211 4.320 0.134 0.000 0.216 22 A C 1.870 179.441 177.584 -0.022 0.000 1.181 22 A CA 1.408 53.429 52.037 -0.028 0.000 0.620 22 A CB -0.428 18.543 19.000 -0.049 0.000 0.819 22 A HN 0.696 nan 8.150 nan 0.000 0.442 23 Q N 0.137 119.925 119.800 -0.020 0.000 2.135 23 Q HA -0.139 4.282 4.340 0.134 0.000 0.204 23 Q C 2.233 178.250 176.000 0.028 0.000 0.981 23 Q CA 2.174 57.972 55.803 -0.007 0.000 0.856 23 Q CB -0.558 28.177 28.738 -0.004 0.000 0.902 23 Q HN 0.564 nan 8.270 nan 0.000 0.425 24 S N -1.455 114.270 115.700 0.040 0.000 2.368 24 S HA -0.112 4.439 4.470 0.134 0.000 0.225 24 S C 1.831 176.499 174.600 0.113 0.000 1.030 24 S CA 1.288 59.533 58.200 0.076 0.000 0.999 24 S CB -0.385 62.857 63.200 0.070 0.000 0.844 24 S HN 0.311 nan 8.310 nan 0.000 0.459 25 V N 2.272 122.256 119.914 0.117 0.000 2.287 25 V HA -0.171 4.029 4.120 0.134 0.000 0.248 25 V C 2.402 178.571 176.094 0.125 0.000 1.053 25 V CA 1.962 64.349 62.300 0.146 0.000 1.027 25 V CB -0.748 31.166 31.823 0.152 0.000 0.646 25 V HN 0.481 nan 8.190 nan 0.000 0.447 26 L N -0.441 120.818 121.223 0.061 0.000 2.046 26 L HA -0.198 4.222 4.340 0.134 0.000 0.208 26 L C 2.570 179.578 176.870 0.231 0.000 1.077 26 L CA 1.756 56.640 54.840 0.073 0.000 0.747 26 L CB -0.697 41.290 42.059 -0.119 0.000 0.896 26 L HN 0.377 nan 8.230 nan 0.000 0.432 27 E N 0.193 120.490 120.200 0.161 0.000 2.106 27 E HA -0.196 4.234 4.350 0.134 0.000 0.192 27 E C 2.334 179.046 176.600 0.187 0.000 0.984 27 E CA 1.062 57.562 56.400 0.168 0.000 0.806 27 E CB -0.150 29.624 29.700 0.124 0.000 0.750 27 E HN 0.499 nan 8.360 nan 0.000 0.458 28 A N 1.317 124.255 122.820 0.197 0.000 1.877 28 A HA -0.184 4.216 4.320 0.134 0.000 0.216 28 A C 2.178 179.915 177.584 0.254 0.000 1.186 28 A CA 1.139 53.330 52.037 0.258 0.000 0.620 28 A CB -0.607 18.524 19.000 0.218 0.000 0.822 28 A HN 0.130 nan 8.150 nan 0.000 0.443 29 I N -0.137 120.564 120.570 0.218 0.000 2.179 29 I HA -0.248 4.003 4.170 0.134 0.000 0.242 29 I C 1.949 178.122 176.117 0.093 0.000 1.088 29 I CA 1.589 62.990 61.300 0.168 0.000 1.357 29 I CB -0.541 37.633 38.000 0.290 0.000 1.051 29 I HN 0.255 nan 8.210 nan 0.000 0.409 30 D N 0.476 120.989 120.400 0.188 0.000 2.117 30 D HA -0.140 4.580 4.640 0.134 0.000 0.197 30 D C 2.234 178.524 176.300 -0.015 0.000 0.987 30 D CA 1.651 55.748 54.000 0.161 0.000 0.829 30 D CB -0.362 40.627 40.800 0.315 0.000 0.961 30 D HN 0.287 nan 8.370 nan 0.000 0.460 31 T N 0.117 114.690 114.554 0.032 0.000 2.708 31 T HA -0.194 4.236 4.350 0.134 0.000 0.266 31 T C 1.808 176.407 174.700 -0.168 0.000 1.037 31 T CA 0.881 62.968 62.100 -0.023 0.000 1.146 31 T CB -0.540 68.366 68.868 0.063 0.000 0.865 31 T HN 0.179 nan 8.240 nan 0.000 0.435 32 Y N 1.048 121.114 120.300 -0.389 0.000 2.114 32 Y HA -0.259 4.371 4.550 0.134 0.000 0.282 32 Y C 2.565 178.206 175.900 -0.432 0.000 1.165 32 Y CA 0.956 58.706 58.100 -0.583 0.000 1.148 32 Y CB -0.670 37.312 38.460 -0.797 0.000 0.972 32 Y HN 0.230 nan 8.280 nan 0.000 0.504 33 C N -0.055 118.987 119.300 -0.430 0.000 2.467 33 C HA -0.071 4.470 4.460 0.134 0.000 0.279 33 C C 2.482 177.026 174.990 -0.743 0.000 1.347 33 C CA 0.959 59.557 59.018 -0.700 0.000 1.748 33 C CB -0.946 26.104 27.740 -1.152 0.000 1.977 33 C HN 0.588 nan 8.230 nan 0.000 0.501 34 E N 0.294 120.136 120.200 -0.597 0.000 2.106 34 E HA -0.195 4.235 4.350 0.134 0.000 0.192 34 E C 2.187 178.668 176.600 -0.199 0.000 0.984 34 E CA 1.145 57.389 56.400 -0.260 0.000 0.806 34 E CB -0.030 29.616 29.700 -0.090 0.000 0.750 34 E HN 0.687 nan 8.360 nan 0.000 0.458 35 Q N -0.850 118.787 119.800 -0.273 0.000 2.396 35 Q HA 0.063 4.484 4.340 0.134 0.000 0.220 35 Q C 1.570 177.388 176.000 -0.303 0.000 0.900 35 Q CA 0.339 56.003 55.803 -0.232 0.000 0.925 35 Q CB 0.597 29.217 28.738 -0.195 0.000 1.065 35 Q HN -0.037 nan 8.270 nan 0.000 0.535 36 K N 0.641 120.730 120.400 -0.518 0.000 2.313 36 K HA 0.205 4.605 4.320 0.134 0.000 0.215 36 K C 0.012 176.361 176.600 -0.418 0.000 1.109 36 K CA 0.805 56.739 56.287 -0.589 0.000 0.895 36 K CB 0.642 32.432 32.500 -1.184 0.000 1.234 36 K HN 0.087 nan 8.250 nan 0.000 0.463 37 E N -0.024 119.897 120.200 -0.464 0.000 2.304 37 E HA 0.134 4.565 4.350 0.134 0.000 0.277 37 E C -1.543 175.019 176.600 -0.063 0.000 0.898 37 E CA -0.611 55.703 56.400 -0.143 0.000 0.764 37 E CB 1.488 31.179 29.700 -0.014 0.000 1.216 37 E HN 0.056 nan 8.360 nan 0.000 0.419 38 W N 3.098 124.327 121.300 -0.117 0.000 2.231 38 W HA 0.341 5.081 4.660 0.133 0.000 0.341 38 W C -0.538 176.009 176.519 0.047 0.000 1.298 38 W CA 0.456 57.772 57.345 -0.049 0.000 1.266 38 W CB 0.589 30.066 29.460 0.028 0.000 1.172 38 W HN 0.596 nan 8.180 nan 0.000 0.568 39 A N 6.524 128.970 122.820 -0.623 0.000 2.556 39 A HA 0.500 4.900 4.320 0.134 0.000 0.294 39 A C -0.249 176.673 177.584 -1.104 0.000 1.091 39 A CA -0.800 50.922 52.037 -0.526 0.000 0.704 39 A CB 1.336 20.338 19.000 0.003 0.000 1.300 39 A HN 0.867 nan 8.150 nan 0.000 0.406 40 M N 0.620 119.759 119.600 -0.768 0.000 2.866 40 M HA 0.243 4.803 4.480 0.134 0.000 0.231 40 M C -0.512 175.613 176.300 -0.293 0.000 1.302 40 M CA -0.058 54.868 55.300 -0.624 0.000 1.083 40 M CB -1.484 30.949 32.600 -0.278 0.000 1.499 40 M HN 0.565 nan 8.290 nan 0.000 0.451 41 N N 0.301 118.876 118.700 -0.207 0.000 2.453 41 N HA 0.055 4.876 4.740 0.134 0.000 0.253 41 N C 1.037 176.403 175.510 -0.239 0.000 1.252 41 N CA -0.394 52.564 53.050 -0.153 0.000 0.917 41 N CB 1.617 39.861 38.487 -0.405 0.000 1.117 41 N HN 0.149 nan 8.380 nan 0.000 0.442 42 V N 1.644 121.526 119.914 -0.054 0.000 2.490 42 V HA -0.044 4.157 4.120 0.134 0.000 0.250 42 V C 1.047 177.039 176.094 -0.170 0.000 1.061 42 V CA 2.091 64.405 62.300 0.023 0.000 1.064 42 V CB -1.411 30.571 31.823 0.266 0.000 0.670 42 V HN 1.042 nan 8.190 nan 0.000 0.461 43 G N -0.336 108.217 108.800 -0.412 0.000 2.828 43 G HA2 -0.320 3.721 3.960 0.134 0.000 0.463 43 G HA3 -0.320 3.721 3.960 0.134 0.000 0.463 43 G C 0.056 174.954 174.900 -0.004 0.000 1.394 43 G CA 0.317 45.133 45.100 -0.473 0.000 0.862 43 G HN 0.442 nan 8.290 nan 0.000 0.540 44 D N -0.420 120.003 120.400 0.037 0.000 2.123 44 D HA 0.008 4.729 4.640 0.134 0.000 0.200 44 D C 2.356 178.698 176.300 0.069 0.000 0.976 44 D CA 1.835 55.913 54.000 0.129 0.000 0.831 44 D CB -0.035 40.846 40.800 0.136 0.000 0.974 44 D HN 0.479 nan 8.370 nan 0.000 0.469 45 K N 0.089 120.512 120.400 0.039 0.000 2.001 45 K HA -0.070 4.331 4.320 0.134 0.000 0.208 45 K C 2.186 178.818 176.600 0.054 0.000 1.048 45 K CA 0.938 57.265 56.287 0.067 0.000 0.932 45 K CB -0.017 32.553 32.500 0.118 0.000 0.715 45 K HN 0.104 nan 8.250 nan 0.000 0.437 46 K N 0.144 120.568 120.400 0.041 0.000 2.148 46 K HA -0.069 4.331 4.320 0.134 0.000 0.204 46 K C 2.223 178.827 176.600 0.006 0.000 1.050 46 K CA 1.071 57.376 56.287 0.029 0.000 0.942 46 K CB -0.184 32.346 32.500 0.050 0.000 0.724 46 K HN 0.253 nan 8.250 nan 0.000 0.446 47 G N 2.075 110.898 108.800 0.037 0.000 2.450 47 G HA2 -0.263 3.778 3.960 0.134 0.000 0.220 47 G HA3 -0.263 3.778 3.960 0.134 0.000 0.220 47 G C 1.361 176.241 174.900 -0.033 0.000 1.130 47 G CA 0.665 45.783 45.100 0.030 0.000 0.760 47 G HN 0.225 nan 8.290 nan 0.000 0.557 48 K N -0.201 120.189 120.400 -0.017 0.000 2.097 48 K HA 0.057 4.457 4.320 0.134 0.000 0.205 48 K C 2.437 178.985 176.600 -0.087 0.000 1.050 48 K CA 0.772 57.036 56.287 -0.038 0.000 0.938 48 K CB -0.192 32.302 32.500 -0.010 0.000 0.718 48 K HN 0.359 nan 8.250 nan 0.000 0.442 49 I N 0.673 121.176 120.570 -0.112 0.000 2.252 49 I HA -0.253 3.997 4.170 0.134 0.000 0.245 49 I C 2.212 178.189 176.117 -0.233 0.000 1.102 49 I CA 0.900 62.067 61.300 -0.221 0.000 1.385 49 I CB -0.272 37.578 38.000 -0.249 0.000 1.064 49 I HN -0.104 nan 8.210 nan 0.000 0.414 50 V N 0.917 120.718 119.914 -0.189 0.000 2.332 50 V HA -0.302 3.898 4.120 0.134 0.000 0.248 50 V C 2.075 178.055 176.094 -0.191 0.000 1.055 50 V CA 1.997 64.155 62.300 -0.236 0.000 1.038 50 V CB -0.722 30.893 31.823 -0.346 0.000 0.651 50 V HN 0.408 nan 8.190 nan 0.000 0.450 51 D N 0.585 120.896 120.400 -0.148 0.000 2.097 51 D HA -0.139 4.581 4.640 0.134 0.000 0.195 51 D C 2.259 178.505 176.300 -0.090 0.000 0.989 51 D CA 1.739 55.673 54.000 -0.110 0.000 0.827 51 D CB -0.448 40.301 40.800 -0.084 0.000 0.966 51 D HN 0.446 nan 8.370 nan 0.000 0.456 52 A N 0.673 123.432 122.820 -0.101 0.000 1.908 52 A HA -0.150 4.251 4.320 0.134 0.000 0.218 52 A C 2.540 180.091 177.584 -0.055 0.000 1.181 52 A CA 1.386 53.373 52.037 -0.084 0.000 0.627 52 A CB -0.755 18.177 19.000 -0.114 0.000 0.818 52 A HN 0.160 nan 8.150 nan 0.000 0.445 53 V N 0.542 120.413 119.914 -0.072 0.000 2.358 53 V HA -0.229 3.972 4.120 0.134 0.000 0.246 53 V C 2.431 178.574 176.094 0.082 0.000 1.047 53 V CA 1.616 63.938 62.300 0.036 0.000 1.035 53 V CB -0.652 31.161 31.823 -0.016 0.000 0.658 53 V HN 0.508 nan 8.190 nan 0.000 0.452 54 I N 0.042 120.609 120.570 -0.006 0.000 2.179 54 I HA -0.258 3.992 4.170 0.134 0.000 0.242 54 I C 2.608 178.734 176.117 0.014 0.000 1.088 54 I CA 1.723 63.023 61.300 0.000 0.000 1.357 54 I CB -1.181 36.788 38.000 -0.053 0.000 1.051 54 I HN 0.419 nan 8.210 nan 0.000 0.409 55 Q N 0.182 119.975 119.800 -0.012 0.000 2.170 55 Q HA -0.239 4.181 4.340 0.134 0.000 0.203 55 Q C 2.109 178.095 176.000 -0.024 0.000 0.976 55 Q CA 1.512 57.304 55.803 -0.019 0.000 0.858 55 Q CB -0.120 28.601 28.738 -0.029 0.000 0.907 55 Q HN 0.527 nan 8.270 nan 0.000 0.433 56 E N -0.412 119.775 120.200 -0.020 0.000 2.158 56 E HA -0.147 4.283 4.350 0.134 0.000 0.191 56 E C 1.362 177.824 176.600 -0.231 0.000 0.982 56 E CA 0.639 56.975 56.400 -0.106 0.000 0.823 56 E CB 0.286 29.932 29.700 -0.090 0.000 0.766 56 E HN 0.477 nan 8.360 nan 0.000 0.468 57 H N -0.514 118.558 119.070 0.003 0.000 2.750 57 H HA 0.131 4.821 4.556 0.223 0.000 0.263 57 H C 0.086 175.417 175.328 0.006 0.000 0.964 57 H CA 0.283 56.338 56.048 0.012 0.000 1.205 57 H CB 0.813 30.589 29.762 0.023 0.000 1.454 57 H HN 0.113 nan 8.280 nan 0.000 0.503 58 Q N 0.817 120.665 119.800 0.081 0.000 2.439 58 Q HA -0.120 4.301 4.340 0.134 0.000 0.325 58 Q C -2.281 173.750 176.000 0.051 0.000 1.372 58 Q CA 0.254 56.082 55.803 0.041 0.000 0.909 58 Q CB -1.609 27.140 28.738 0.017 0.000 1.167 58 Q HN 0.524 nan 8.270 nan 0.000 0.418 59 P HA 0.105 nan 4.420 nan 0.000 0.271 59 P C 0.263 177.577 177.300 0.023 0.000 1.216 59 P CA -0.011 63.114 63.100 0.043 0.000 0.776 59 P CB 1.107 32.826 31.700 0.032 0.000 0.881 60 S N 0.656 116.369 115.700 0.022 0.000 2.497 60 S HA 0.127 4.677 4.470 0.134 0.000 0.218 60 S C 0.592 175.198 174.600 0.011 0.000 1.023 60 S CA 0.009 58.218 58.200 0.014 0.000 0.913 60 S CB 0.333 63.542 63.200 0.016 0.000 0.800 60 S HN 0.321 nan 8.310 nan 0.000 0.505 61 V N 3.047 122.969 119.914 0.013 0.000 2.357 61 V HA 0.494 4.695 4.120 0.134 0.000 0.281 61 V C -1.112 174.983 176.094 0.003 0.000 1.015 61 V CA -0.699 61.606 62.300 0.008 0.000 0.827 61 V CB 1.373 33.202 31.823 0.011 0.000 1.018 61 V HN 0.200 nan 8.190 nan 0.000 0.432 62 L N 6.010 127.231 121.223 -0.004 0.000 2.322 62 L HA 0.763 5.184 4.340 0.134 0.000 0.281 62 L C -0.962 175.898 176.870 -0.018 0.000 1.014 62 L CA -0.450 54.386 54.840 -0.007 0.000 0.815 62 L CB 1.618 43.672 42.059 -0.008 0.000 1.247 62 L HN 0.584 nan 8.230 nan 0.000 0.421 63 L N 4.578 125.788 121.223 -0.022 0.000 2.307 63 L HA 0.580 5.001 4.340 0.134 0.000 0.284 63 L C -0.602 176.246 176.870 -0.037 0.000 1.023 63 L CA 0.021 54.831 54.840 -0.050 0.000 0.810 63 L CB 1.510 43.525 42.059 -0.073 0.000 1.231 63 L HN 0.821 nan 8.230 nan 0.000 0.423 64 E N 5.050 125.219 120.200 -0.053 0.000 2.187 64 E HA 0.484 4.914 4.350 0.134 0.000 0.268 64 E C -1.726 174.770 176.600 -0.173 0.000 0.896 64 E CA -0.651 55.724 56.400 -0.041 0.000 0.766 64 E CB 1.259 30.990 29.700 0.051 0.000 1.142 64 E HN 0.698 nan 8.360 nan 0.000 0.408 65 L N 4.411 125.445 121.223 -0.316 0.000 2.295 65 L HA 0.593 5.014 4.340 0.134 0.000 0.281 65 L C 0.047 176.640 176.870 -0.462 0.000 1.018 65 L CA -0.507 54.008 54.840 -0.541 0.000 0.841 65 L CB 1.342 42.788 42.059 -1.021 0.000 1.218 65 L HN 0.899 nan 8.230 nan 0.000 0.424 66 G N 2.278 110.910 108.800 -0.280 0.000 3.251 66 G HA2 0.027 4.067 3.960 0.134 0.000 0.680 66 G HA3 0.027 4.067 3.960 0.134 0.000 0.680 66 G C 0.208 175.074 174.900 -0.057 0.000 1.129 66 G CA -0.164 44.836 45.100 -0.166 0.000 0.994 66 G HN 0.818 nan 8.290 nan 0.000 0.450 67 A N 3.102 125.914 122.820 -0.013 0.000 2.014 67 A HA 0.542 4.943 4.320 0.134 0.000 0.210 67 A C 1.481 179.158 177.584 0.154 0.000 1.188 67 A CA 1.559 53.631 52.037 0.058 0.000 0.731 67 A CB -0.179 18.831 19.000 0.017 0.000 0.858 67 A HN 2.325 nan 8.150 nan 0.000 0.464 68 Y N -0.925 119.357 120.300 -0.030 0.000 2.798 68 Y HA -0.479 4.151 4.550 0.133 0.000 0.472 68 Y C 1.739 177.647 175.900 0.012 0.000 1.128 68 Y CA 1.483 59.579 58.100 -0.007 0.000 2.775 68 Y CB -1.492 36.976 38.460 0.012 0.000 1.152 68 Y HN 0.317 nan 8.280 nan 0.000 0.616 69 C N 0.961 120.101 119.300 -0.266 0.000 2.906 69 C HA 0.542 5.083 4.460 0.134 0.000 0.274 69 C C 1.628 176.593 174.990 -0.041 0.000 1.257 69 C CA 0.830 59.691 59.018 -0.262 0.000 1.695 69 C CB -0.374 27.140 27.740 -0.376 0.000 1.958 69 C HN 1.466 nan 8.230 nan 0.000 0.619 70 G N -0.237 108.597 108.800 0.056 0.000 2.159 70 G HA2 -0.354 3.686 3.960 0.134 0.000 0.227 70 G HA3 -0.354 3.686 3.960 0.134 0.000 0.227 70 G C 0.418 175.384 174.900 0.110 0.000 0.986 70 G CA 0.416 45.557 45.100 0.069 0.000 0.651 70 G HN 0.490 nan 8.290 nan 0.000 0.523 71 Y N 2.466 122.796 120.300 0.051 0.000 2.114 71 Y HA -0.129 4.500 4.550 0.132 0.000 0.284 71 Y C 2.910 178.838 175.900 0.048 0.000 1.143 71 Y CA 3.237 61.372 58.100 0.059 0.000 1.135 71 Y CB -0.300 38.213 38.460 0.090 0.000 0.980 71 Y HN 0.597 nan 8.280 nan 0.000 0.499 72 S N 0.371 116.223 115.700 0.253 0.000 2.406 72 S HA -0.110 4.440 4.470 0.134 0.000 0.228 72 S C 2.185 176.783 174.600 -0.005 0.000 1.020 72 S CA 0.689 58.958 58.200 0.114 0.000 0.965 72 S CB -1.007 62.367 63.200 0.290 0.000 0.798 72 S HN 0.566 nan 8.310 nan 0.000 0.488 73 A N 1.979 124.823 122.820 0.039 0.000 1.851 73 A HA -0.008 4.392 4.320 0.134 0.000 0.216 73 A C 2.454 180.008 177.584 -0.050 0.000 1.195 73 A CA 1.994 54.032 52.037 0.001 0.000 0.622 73 A CB -1.381 17.630 19.000 0.018 0.000 0.831 73 A HN 0.469 nan 8.150 nan 0.000 0.444 74 V N 0.012 119.886 119.914 -0.067 0.000 2.287 74 V HA -0.290 3.910 4.120 0.134 0.000 0.248 74 V C 2.674 178.677 176.094 -0.150 0.000 1.053 74 V CA 2.490 64.732 62.300 -0.097 0.000 1.027 74 V CB -0.885 30.878 31.823 -0.099 0.000 0.646 74 V HN 0.694 nan 8.190 nan 0.000 0.447 75 R N -0.385 119.971 120.500 -0.240 0.000 2.091 75 R HA -0.180 4.241 4.340 0.134 0.000 0.238 75 R C 2.235 178.430 176.300 -0.175 0.000 1.136 75 R CA 2.085 58.027 56.100 -0.264 0.000 0.959 75 R CB -0.243 29.842 30.300 -0.359 0.000 0.856 75 R HN 0.458 nan 8.270 nan 0.000 0.437 76 M N -0.920 118.587 119.600 -0.154 0.000 2.248 76 M HA 0.072 4.633 4.480 0.134 0.000 0.265 76 M C 2.409 178.656 176.300 -0.088 0.000 1.079 76 M CA 1.270 56.492 55.300 -0.130 0.000 1.150 76 M CB -0.060 32.456 32.600 -0.141 0.000 1.366 76 M HN 0.300 nan 8.290 nan 0.000 0.433 77 A N 1.459 124.235 122.820 -0.073 0.000 1.978 77 A HA -0.196 4.204 4.320 0.134 0.000 0.220 77 A C 2.139 179.692 177.584 -0.052 0.000 1.170 77 A CA 1.856 53.861 52.037 -0.052 0.000 0.636 77 A CB -0.868 18.107 19.000 -0.041 0.000 0.810 77 A HN 0.607 nan 8.150 nan 0.000 0.448 78 R N -0.205 120.256 120.500 -0.065 0.000 2.189 78 R HA 0.031 4.452 4.340 0.134 0.000 0.223 78 R C 1.090 177.359 176.300 -0.052 0.000 1.092 78 R CA 1.590 57.654 56.100 -0.059 0.000 0.989 78 R CB -0.468 29.790 30.300 -0.069 0.000 0.876 78 R HN 0.462 nan 8.270 nan 0.000 0.457 79 L N 1.173 122.362 121.223 -0.056 0.000 2.607 79 L HA 0.276 4.697 4.340 0.134 0.000 0.228 79 L C 0.410 177.259 176.870 -0.036 0.000 1.123 79 L CA -0.272 54.539 54.840 -0.048 0.000 0.890 79 L CB 0.185 42.211 42.059 -0.057 0.000 1.103 79 L HN 0.091 nan 8.230 nan 0.000 0.468 80 L N -0.397 120.805 121.223 -0.034 0.000 2.350 80 L HA 0.260 4.681 4.340 0.134 0.000 0.275 80 L C 0.603 177.461 176.870 -0.019 0.000 1.099 80 L CA -0.298 54.528 54.840 -0.024 0.000 0.808 80 L CB 1.330 43.375 42.059 -0.023 0.000 1.149 80 L HN 0.025 nan 8.230 nan 0.000 0.442 81 S N 2.409 118.102 115.700 -0.013 0.000 2.584 81 S HA 0.195 4.745 4.470 0.134 0.000 0.270 81 S C -2.228 172.365 174.600 -0.010 0.000 1.346 81 S CA -0.874 57.319 58.200 -0.011 0.000 1.018 81 S CB 0.289 63.485 63.200 -0.007 0.000 0.899 81 S HN 0.420 nan 8.310 nan 0.000 0.542 82 P HA 0.225 nan 4.420 nan 0.000 0.268 82 P C 0.989 178.286 177.300 -0.005 0.000 1.205 82 P CA 0.769 63.864 63.100 -0.009 0.000 0.771 82 P CB 0.170 31.864 31.700 -0.009 0.000 0.858 83 G N 1.312 110.109 108.800 -0.004 0.000 2.267 83 G HA2 -0.244 3.796 3.960 0.134 0.000 0.257 83 G HA3 -0.244 3.796 3.960 0.134 0.000 0.257 83 G C 0.508 175.408 174.900 0.001 0.000 0.998 83 G CA 0.117 45.217 45.100 -0.001 0.000 0.620 83 G HN 0.871 nan 8.290 nan 0.000 0.529 84 A N 0.316 123.136 122.820 -0.001 0.000 2.445 84 A HA 0.696 5.096 4.320 0.134 0.000 0.242 84 A C 0.734 178.317 177.584 -0.002 0.000 1.075 84 A CA 1.051 53.088 52.037 -0.000 0.000 0.777 84 A CB 0.156 19.154 19.000 -0.003 0.000 1.013 84 A HN 1.527 nan 8.150 nan 0.000 0.493 85 R N 0.917 121.417 120.500 0.000 0.000 2.673 85 R HA 0.687 5.108 4.340 0.134 0.000 0.281 85 R C -1.570 174.726 176.300 -0.006 0.000 0.991 85 R CA -0.851 55.249 56.100 -0.001 0.000 0.896 85 R CB 1.179 31.483 30.300 0.007 0.000 1.201 85 R HN 0.515 nan 8.270 nan 0.000 0.457 86 L N 3.773 124.990 121.223 -0.011 0.000 2.287 86 L HA 0.530 4.950 4.340 0.134 0.000 0.287 86 L C -1.154 175.702 176.870 -0.024 0.000 1.022 86 L CA -0.784 54.045 54.840 -0.018 0.000 0.814 86 L CB 1.250 43.297 42.059 -0.019 0.000 1.217 86 L HN 0.743 nan 8.230 nan 0.000 0.420 87 I N 4.480 125.026 120.570 -0.041 0.000 2.321 87 I HA 0.311 4.561 4.170 0.134 0.000 0.291 87 I C 0.091 176.156 176.117 -0.086 0.000 0.998 87 I CA -0.253 61.002 61.300 -0.075 0.000 1.227 87 I CB 1.609 39.542 38.000 -0.111 0.000 1.368 87 I HN 0.621 nan 8.210 nan 0.000 0.466 88 T N 7.566 122.069 114.554 -0.085 0.000 2.807 88 T HA 0.649 5.080 4.350 0.134 0.000 0.279 88 T C -0.587 174.046 174.700 -0.112 0.000 0.993 88 T CA -0.431 61.620 62.100 -0.082 0.000 0.970 88 T CB 0.582 69.428 68.868 -0.036 0.000 0.950 88 T HN 0.323 nan 8.240 nan 0.000 0.441 89 I N 3.903 124.389 120.570 -0.141 0.000 2.377 89 I HA 0.600 4.851 4.170 0.134 0.000 0.293 89 I C -0.346 175.692 176.117 -0.133 0.000 0.987 89 I CA -0.849 60.361 61.300 -0.150 0.000 1.185 89 I CB 1.861 39.752 38.000 -0.183 0.000 1.341 89 I HN 0.541 nan 8.210 nan 0.000 0.455 90 E N 5.526 125.665 120.200 -0.101 0.000 2.278 90 E HA 0.315 4.746 4.350 0.134 0.000 0.272 90 E C -0.459 176.097 176.600 -0.074 0.000 0.890 90 E CA -0.474 55.872 56.400 -0.090 0.000 0.770 90 E CB 1.907 31.575 29.700 -0.055 0.000 1.212 90 E HN 0.637 nan 8.360 nan 0.000 0.415 91 I N 3.178 123.692 120.570 -0.092 0.000 2.716 91 I HA 0.112 4.363 4.170 0.134 0.000 0.259 91 I C 0.179 176.279 176.117 -0.028 0.000 1.172 91 I CA 0.295 61.558 61.300 -0.061 0.000 1.478 91 I CB 0.265 38.217 38.000 -0.081 0.000 1.104 91 I HN 0.423 nan 8.210 nan 0.000 0.439 92 N N 1.414 120.098 118.700 -0.028 0.000 2.420 92 N HA 0.143 4.963 4.740 0.134 0.000 0.249 92 N C -1.929 173.586 175.510 0.007 0.000 1.033 92 N CA -1.551 51.505 53.050 0.009 0.000 0.944 92 N CB 1.599 40.108 38.487 0.036 0.000 1.113 92 N HN -0.007 nan 8.380 nan 0.000 0.502 93 P HA -0.077 nan 4.420 nan 0.000 0.218 93 P C 0.530 177.832 177.300 0.004 0.000 1.148 93 P CA 1.027 64.132 63.100 0.007 0.000 0.822 93 P CB 0.503 32.210 31.700 0.012 0.000 0.784 94 D N -1.156 119.250 120.400 0.009 0.000 2.123 94 D HA -0.097 4.623 4.640 0.134 0.000 0.200 94 D C 2.006 178.297 176.300 -0.015 0.000 0.976 94 D CA 0.926 54.927 54.000 0.002 0.000 0.831 94 D CB -0.835 39.973 40.800 0.013 0.000 0.974 94 D HN 0.133 nan 8.370 nan 0.000 0.469 95 C N 1.304 120.600 119.300 -0.007 0.000 2.429 95 C HA -0.042 4.499 4.460 0.134 0.000 0.277 95 C C 2.941 177.908 174.990 -0.039 0.000 1.262 95 C CA 0.753 59.750 59.018 -0.036 0.000 1.733 95 C CB -0.952 26.801 27.740 0.023 0.000 2.010 95 C HN 0.358 nan 8.230 nan 0.000 0.483 96 A N 0.539 123.348 122.820 -0.019 0.000 1.933 96 A HA 0.031 4.432 4.320 0.134 0.000 0.218 96 A C 2.356 179.929 177.584 -0.019 0.000 1.175 96 A CA 2.094 54.120 52.037 -0.018 0.000 0.628 96 A CB -0.822 18.170 19.000 -0.012 0.000 0.814 96 A HN 0.581 nan 8.150 nan 0.000 0.444 97 A N -0.176 122.633 122.820 -0.019 0.000 1.902 97 A HA -0.074 4.326 4.320 0.134 0.000 0.217 97 A C 2.133 179.699 177.584 -0.031 0.000 1.181 97 A CA 1.544 53.570 52.037 -0.019 0.000 0.623 97 A CB -0.553 18.437 19.000 -0.016 0.000 0.818 97 A HN 0.490 nan 8.150 nan 0.000 0.443 98 I N -0.726 119.814 120.570 -0.050 0.000 2.202 98 I HA -0.208 4.043 4.170 0.134 0.000 0.242 98 I C 2.616 178.696 176.117 -0.061 0.000 1.091 98 I CA 1.679 62.935 61.300 -0.073 0.000 1.368 98 I CB -0.542 37.386 38.000 -0.120 0.000 1.058 98 I HN 0.244 nan 8.210 nan 0.000 0.410 99 T N -0.124 114.398 114.554 -0.054 0.000 2.699 99 T HA -0.314 4.116 4.350 0.134 0.000 0.268 99 T C 1.809 176.503 174.700 -0.009 0.000 1.036 99 T CA 1.860 63.944 62.100 -0.027 0.000 1.147 99 T CB -0.260 68.599 68.868 -0.014 0.000 0.862 99 T HN 0.274 nan 8.240 nan 0.000 0.446 100 Q N 0.966 120.760 119.800 -0.009 0.000 2.079 100 Q HA 0.004 4.425 4.340 0.134 0.000 0.200 100 Q C 2.329 178.337 176.000 0.014 0.000 0.974 100 Q CA 1.551 57.356 55.803 0.003 0.000 0.840 100 Q CB -0.179 28.561 28.738 0.002 0.000 0.898 100 Q HN 0.430 nan 8.270 nan 0.000 0.430 101 R N -0.841 119.663 120.500 0.006 0.000 2.081 101 R HA -0.123 4.298 4.340 0.134 0.000 0.235 101 R C 2.245 178.574 176.300 0.048 0.000 1.131 101 R CA 1.583 57.696 56.100 0.021 0.000 0.960 101 R CB -0.334 29.959 30.300 -0.012 0.000 0.856 101 R HN 0.316 nan 8.270 nan 0.000 0.436 102 M N 0.352 119.964 119.600 0.019 0.000 2.117 102 M HA -0.130 4.430 4.480 0.134 0.000 0.262 102 M C 1.995 178.347 176.300 0.086 0.000 1.065 102 M CA 1.528 56.854 55.300 0.044 0.000 1.114 102 M CB -0.025 32.580 32.600 0.008 0.000 1.361 102 M HN -0.084 nan 8.290 nan 0.000 0.408 103 V N 0.386 120.329 119.914 0.049 0.000 2.358 103 V HA -0.274 3.926 4.120 0.134 0.000 0.246 103 V C 1.893 178.014 176.094 0.044 0.000 1.047 103 V CA 2.005 64.326 62.300 0.036 0.000 1.035 103 V CB -0.962 30.870 31.823 0.015 0.000 0.658 103 V HN 0.416 nan 8.190 nan 0.000 0.452 104 D N -0.377 120.057 120.400 0.058 0.000 2.092 104 D HA -0.200 4.520 4.640 0.134 0.000 0.193 104 D C 1.877 178.220 176.300 0.073 0.000 0.994 104 D CA 1.419 55.452 54.000 0.055 0.000 0.828 104 D CB -0.391 40.446 40.800 0.062 0.000 0.963 104 D HN 0.441 nan 8.370 nan 0.000 0.450 105 F N 1.237 121.175 119.950 -0.020 0.000 2.216 105 F HA -0.090 4.517 4.527 0.133 0.000 0.300 105 F C 2.124 177.912 175.800 -0.020 0.000 1.085 105 F CA 1.244 59.232 58.000 -0.019 0.000 1.326 105 F CB -0.001 38.987 39.000 -0.019 0.000 1.027 105 F HN -0.068 nan 8.300 nan 0.000 0.497 106 A N -0.381 122.489 122.820 0.084 0.000 2.119 106 A HA 0.297 4.698 4.320 0.134 0.000 0.216 106 A C 1.873 179.420 177.584 -0.061 0.000 1.152 106 A CA 0.890 52.933 52.037 0.010 0.000 0.708 106 A CB -1.263 17.761 19.000 0.040 0.000 0.805 106 A HN 0.925 nan 8.150 nan 0.000 0.460 107 G N -1.446 107.315 108.800 -0.066 0.000 2.137 107 G HA2 -0.169 3.872 3.960 0.134 0.000 0.237 107 G HA3 -0.169 3.872 3.960 0.134 0.000 0.237 107 G C 0.653 175.527 174.900 -0.045 0.000 1.002 107 G CA 0.748 45.806 45.100 -0.070 0.000 0.702 107 G HN 1.710 nan 8.290 nan 0.000 0.515 108 V N -1.791 118.105 119.914 -0.030 0.000 3.159 108 V HA 0.460 4.661 4.120 0.134 0.000 0.333 108 V C 1.933 178.016 176.094 -0.017 0.000 1.424 108 V CA 1.015 63.299 62.300 -0.026 0.000 1.125 108 V CB 0.289 32.094 31.823 -0.030 0.000 1.075 108 V HN 0.552 nan 8.190 nan 0.000 0.482 109 K N 1.872 122.265 120.400 -0.012 0.000 2.209 109 K HA -0.202 4.199 4.320 0.134 0.000 0.204 109 K C 1.500 178.097 176.600 -0.005 0.000 1.048 109 K CA 1.986 58.270 56.287 -0.005 0.000 0.940 109 K CB -0.471 32.029 32.500 0.000 0.000 0.729 109 K HN 0.610 nan 8.250 nan 0.000 0.451 110 D N 1.185 121.579 120.400 -0.009 0.000 2.264 110 D HA -0.163 4.557 4.640 0.134 0.000 0.208 110 D C 1.183 177.480 176.300 -0.006 0.000 0.966 110 D CA 0.904 54.899 54.000 -0.007 0.000 0.864 110 D CB 0.025 40.819 40.800 -0.010 0.000 0.933 110 D HN 0.196 nan 8.370 nan 0.000 0.499 111 K N 0.182 120.576 120.400 -0.009 0.000 2.379 111 K HA 0.171 4.571 4.320 0.134 0.000 0.194 111 K C 0.299 176.895 176.600 -0.007 0.000 1.031 111 K CA -0.015 56.266 56.287 -0.009 0.000 1.037 111 K CB 1.407 33.897 32.500 -0.016 0.000 0.824 111 K HN 0.115 nan 8.250 nan 0.000 0.516 112 V N 1.772 121.683 119.914 -0.005 0.000 2.513 112 V HA 0.252 4.453 4.120 0.134 0.000 0.299 112 V C -0.213 175.883 176.094 0.002 0.000 1.035 112 V CA -0.571 61.726 62.300 -0.005 0.000 0.889 112 V CB 1.887 33.706 31.823 -0.006 0.000 0.988 112 V HN -0.005 nan 8.190 nan 0.000 0.440 113 T N 5.903 120.457 114.554 -0.000 0.000 2.864 113 T HA 0.419 4.850 4.350 0.134 0.000 0.310 113 T C -0.654 174.039 174.700 -0.012 0.000 1.040 113 T CA -0.252 61.855 62.100 0.012 0.000 0.977 113 T CB 0.921 69.809 68.868 0.033 0.000 0.976 113 T HN 0.387 nan 8.240 nan 0.000 0.459 114 L N 5.727 126.948 121.223 -0.003 0.000 2.290 114 L HA 0.627 5.048 4.340 0.134 0.000 0.284 114 L C -0.759 176.102 176.870 -0.015 0.000 1.078 114 L CA -0.220 54.609 54.840 -0.018 0.000 0.815 114 L CB 0.713 42.768 42.059 -0.007 0.000 1.162 114 L HN 0.383 nan 8.230 nan 0.000 0.435 115 V N 6.048 125.926 119.914 -0.060 0.000 2.448 115 V HA 0.411 4.611 4.120 0.134 0.000 0.295 115 V C -0.269 175.799 176.094 -0.044 0.000 1.025 115 V CA -0.840 61.428 62.300 -0.054 0.000 0.859 115 V CB 1.770 33.476 31.823 -0.196 0.000 0.988 115 V HN 0.503 nan 8.190 nan 0.000 0.431 116 V N 4.511 124.422 119.914 -0.005 0.000 2.432 116 V HA 0.911 5.111 4.120 0.134 0.000 0.271 116 V C 0.756 176.847 176.094 -0.005 0.000 1.046 116 V CA 0.660 62.955 62.300 -0.008 0.000 0.945 116 V CB 0.497 32.323 31.823 0.005 0.000 0.992 116 V HN 1.220 nan 8.190 nan 0.000 0.471 117 G N 3.430 112.217 108.800 -0.022 0.000 2.336 117 G HA2 0.543 4.584 3.960 0.134 0.000 0.300 117 G HA3 0.543 4.584 3.960 0.134 0.000 0.300 117 G C -0.796 174.083 174.900 -0.034 0.000 1.375 117 G CA -0.319 44.773 45.100 -0.015 0.000 0.885 117 G HN 1.023 nan 8.290 nan 0.000 0.599 118 A N 0.045 122.855 122.820 -0.018 0.000 2.425 118 A HA 0.613 5.014 4.320 0.134 0.000 0.249 118 A C 1.824 179.393 177.584 -0.026 0.000 1.084 118 A CA 0.976 53.002 52.037 -0.017 0.000 0.781 118 A CB 0.357 19.362 19.000 0.008 0.000 1.019 118 A HN 2.195 nan 8.150 nan 0.000 0.490 119 S N 1.620 117.303 115.700 -0.029 0.000 2.359 119 S HA -0.308 4.242 4.470 0.134 0.000 0.223 119 S C 1.811 176.404 174.600 -0.013 0.000 1.039 119 S CA 1.555 59.726 58.200 -0.049 0.000 1.042 119 S CB -0.622 62.546 63.200 -0.053 0.000 0.915 119 S HN 0.899 nan 8.310 nan 0.000 0.439 120 Q N 1.668 121.482 119.800 0.024 0.000 2.181 120 Q HA -0.207 4.214 4.340 0.134 0.000 0.205 120 Q C 0.939 176.949 176.000 0.017 0.000 0.980 120 Q CA 1.867 57.686 55.803 0.026 0.000 0.862 120 Q CB -0.708 28.053 28.738 0.037 0.000 0.905 120 Q HN 0.521 nan 8.270 nan 0.000 0.429 121 D N 0.696 121.104 120.400 0.014 0.000 2.183 121 D HA 0.023 4.743 4.640 0.134 0.000 0.205 121 D C 2.070 178.382 176.300 0.019 0.000 0.962 121 D CA 0.549 54.560 54.000 0.018 0.000 0.849 121 D CB 0.175 40.987 40.800 0.020 0.000 0.978 121 D HN 0.232 nan 8.370 nan 0.000 0.488 122 I N 0.842 121.411 120.570 -0.002 0.000 2.480 122 I HA -0.045 4.206 4.170 0.134 0.000 0.251 122 I C 2.467 178.574 176.117 -0.017 0.000 1.124 122 I CA 0.372 61.665 61.300 -0.011 0.000 1.444 122 I CB -0.687 37.260 38.000 -0.089 0.000 1.098 122 I HN -0.027 nan 8.210 nan 0.000 0.428 123 I N 1.779 122.331 120.570 -0.030 0.000 2.151 123 I HA -0.232 4.019 4.170 0.134 0.000 0.243 123 I C -0.469 175.651 176.117 0.006 0.000 1.080 123 I CA 1.870 63.153 61.300 -0.027 0.000 1.339 123 I CB -1.525 36.459 38.000 -0.027 0.000 1.039 123 I HN 0.139 nan 8.210 nan 0.000 0.409 124 P HA -0.128 nan 4.420 nan 0.000 0.230 124 P C 0.928 178.257 177.300 0.048 0.000 1.158 124 P CA 1.176 64.293 63.100 0.029 0.000 0.769 124 P CB -0.023 31.693 31.700 0.027 0.000 0.807 125 Q N -1.513 118.332 119.800 0.075 0.000 2.319 125 Q HA 0.184 4.605 4.340 0.134 0.000 0.202 125 Q C 1.672 177.793 176.000 0.202 0.000 0.896 125 Q CA -0.011 55.868 55.803 0.126 0.000 0.942 125 Q CB -0.148 28.692 28.738 0.171 0.000 1.083 125 Q HN 0.285 nan 8.270 nan 0.000 0.510 126 L N 0.400 121.712 121.223 0.149 0.000 2.141 126 L HA -0.170 4.251 4.340 0.134 0.000 0.209 126 L C 2.066 179.030 176.870 0.157 0.000 1.094 126 L CA 1.319 56.264 54.840 0.175 0.000 0.763 126 L CB -0.135 41.946 42.059 0.037 0.000 0.908 126 L HN 0.149 nan 8.230 nan 0.000 0.437 127 K N 0.376 120.830 120.400 0.091 0.000 2.031 127 K HA -0.155 4.245 4.320 0.134 0.000 0.205 127 K C 2.173 178.803 176.600 0.049 0.000 1.049 127 K CA 1.401 57.724 56.287 0.061 0.000 0.939 127 K CB -0.016 32.507 32.500 0.039 0.000 0.717 127 K HN 0.343 nan 8.250 nan 0.000 0.438 128 K N 1.149 121.574 120.400 0.043 0.000 2.044 128 K HA -0.083 4.318 4.320 0.134 0.000 0.204 128 K C 1.674 178.256 176.600 -0.031 0.000 1.049 128 K CA 1.220 57.513 56.287 0.009 0.000 0.945 128 K CB -0.026 32.478 32.500 0.007 0.000 0.724 128 K HN -0.068 nan 8.250 nan 0.000 0.440 129 K N -0.675 119.700 120.400 -0.043 0.000 2.356 129 K HA 0.029 4.429 4.320 0.134 0.000 0.195 129 K C 0.456 176.741 176.600 -0.525 0.000 1.037 129 K CA 0.608 56.729 56.287 -0.276 0.000 1.014 129 K CB 0.307 32.604 32.500 -0.338 0.000 0.815 129 K HN 0.214 nan 8.250 nan 0.000 0.507 130 Y N 0.209 120.506 120.300 -0.005 0.000 2.675 130 Y HA 0.107 4.739 4.550 0.137 0.000 0.248 130 Y C -0.651 175.246 175.900 -0.005 0.000 1.161 130 Y CA -0.699 57.398 58.100 -0.006 0.000 1.203 130 Y CB 0.590 39.045 38.460 -0.009 0.000 1.262 130 Y HN 0.011 nan 8.280 nan 0.000 0.544 131 D N -0.550 119.897 120.400 0.078 0.000 2.911 131 D HA -0.152 4.568 4.640 0.134 0.000 0.227 131 D C -0.563 175.773 176.300 0.059 0.000 1.164 131 D CA 0.627 54.657 54.000 0.050 0.000 0.782 131 D CB -1.407 39.411 40.800 0.030 0.000 1.094 131 D HN 0.030 nan 8.370 nan 0.000 0.425 132 V N 0.543 120.503 119.914 0.076 0.000 2.583 132 V HA 0.157 4.357 4.120 0.134 0.000 0.287 132 V C 1.340 177.457 176.094 0.037 0.000 1.051 132 V CA 0.022 62.353 62.300 0.052 0.000 1.010 132 V CB 1.830 33.683 31.823 0.049 0.000 0.988 132 V HN 0.082 nan 8.190 nan 0.000 0.478 133 D N 2.295 122.712 120.400 0.028 0.000 2.584 133 D HA 0.058 4.779 4.640 0.134 0.000 0.254 133 D C 0.732 177.045 176.300 0.020 0.000 1.085 133 D CA 1.310 55.324 54.000 0.024 0.000 0.971 133 D CB 0.895 41.708 40.800 0.022 0.000 1.103 133 D HN 0.714 nan 8.370 nan 0.000 0.453 134 T N -1.298 113.268 114.554 0.020 0.000 2.906 134 T HA 0.638 5.069 4.350 0.134 0.000 0.295 134 T C -0.131 174.577 174.700 0.014 0.000 1.075 134 T CA -0.881 61.228 62.100 0.016 0.000 1.005 134 T CB 1.624 70.506 68.868 0.023 0.000 1.136 134 T HN -0.006 nan 8.240 nan 0.000 0.498 135 L N 1.775 123.002 121.223 0.006 0.000 2.325 135 L HA 0.421 4.842 4.340 0.134 0.000 0.279 135 L C 0.597 177.477 176.870 0.017 0.000 1.054 135 L CA -0.882 53.961 54.840 0.005 0.000 0.804 135 L CB 0.944 42.998 42.059 -0.008 0.000 1.200 135 L HN 0.751 nan 8.230 nan 0.000 0.436 136 D N 1.562 121.974 120.400 0.019 0.000 2.240 136 D HA 0.117 4.837 4.640 0.134 0.000 0.206 136 D C 0.238 176.549 176.300 0.019 0.000 0.963 136 D CA 1.131 55.148 54.000 0.029 0.000 0.863 136 D CB 0.755 41.576 40.800 0.035 0.000 0.973 136 D HN 0.366 nan 8.370 nan 0.000 0.501 137 M N 0.278 119.884 119.600 0.010 0.000 2.534 137 M HA 0.322 4.882 4.480 0.134 0.000 0.280 137 M C -2.306 174.000 176.300 0.011 0.000 1.217 137 M CA -0.546 54.756 55.300 0.003 0.000 0.893 137 M CB 2.813 35.410 32.600 -0.006 0.000 1.730 137 M HN -0.389 nan 8.290 nan 0.000 0.483 138 V N 3.439 123.368 119.914 0.024 0.000 2.577 138 V HA 0.510 4.711 4.120 0.134 0.000 0.303 138 V C -1.447 174.691 176.094 0.073 0.000 1.042 138 V CA -0.614 61.695 62.300 0.015 0.000 0.872 138 V CB 1.836 33.645 31.823 -0.023 0.000 0.998 138 V HN 0.707 nan 8.190 nan 0.000 0.423 139 F N 6.258 126.137 119.950 -0.119 0.000 2.385 139 F HA 0.739 5.334 4.527 0.115 0.000 0.360 139 F C -0.723 174.952 175.800 -0.208 0.000 1.122 139 F CA -1.282 56.639 58.000 -0.131 0.000 1.090 139 F CB 1.151 40.098 39.000 -0.090 0.000 1.150 139 F HN 0.297 nan 8.300 nan 0.000 0.472 140 L N 6.323 127.151 121.223 -0.657 0.000 2.257 140 L HA 0.356 4.777 4.340 0.134 0.000 0.290 140 L C -0.230 176.065 176.870 -0.958 0.000 1.044 140 L CA 0.059 54.401 54.840 -0.830 0.000 0.810 140 L CB 1.127 42.552 42.059 -1.057 0.000 1.193 140 L HN 0.547 nan 8.230 nan 0.000 0.425 141 D N 0.499 120.547 120.400 -0.586 0.000 3.118 141 D HA 0.093 4.814 4.640 0.134 0.000 0.352 141 D C -0.031 176.296 176.300 0.045 0.000 1.498 141 D CA -0.167 53.653 54.000 -0.300 0.000 0.759 141 D CB 0.207 40.615 40.800 -0.653 0.000 1.251 141 D HN 0.534 nan 8.370 nan 0.000 0.504 142 H N -2.006 117.046 119.070 -0.029 0.000 3.330 142 H HA 0.452 5.088 4.556 0.133 0.000 0.229 142 H C 0.038 175.472 175.328 0.177 0.000 1.635 142 H CA -1.064 54.925 56.048 -0.098 0.000 1.676 142 H CB -0.689 28.942 29.762 -0.218 0.000 1.440 142 H HN 0.005 nan 8.280 nan 0.000 0.967 143 W N 1.282 122.507 121.300 -0.125 0.000 2.251 143 W HA 0.106 4.846 4.660 0.134 0.000 0.327 143 W C 0.955 177.238 176.519 -0.394 0.000 1.361 143 W CA -1.021 56.196 57.345 -0.214 0.000 1.234 143 W CB 0.700 30.067 29.460 -0.155 0.000 1.212 143 W HN 0.353 nan 8.180 nan 0.000 0.557 144 K N 1.814 122.091 120.400 -0.204 0.000 2.283 144 K HA -0.153 4.248 4.320 0.134 0.000 0.202 144 K C 1.283 177.617 176.600 -0.443 0.000 1.048 144 K CA 1.254 57.125 56.287 -0.694 0.000 0.948 144 K CB -0.570 31.570 32.500 -0.600 0.000 0.742 144 K HN 0.585 nan 8.250 nan 0.000 0.458 145 D N 0.113 120.394 120.400 -0.199 0.000 2.371 145 D HA -0.123 4.598 4.640 0.134 0.000 0.221 145 D C 1.257 177.522 176.300 -0.058 0.000 0.986 145 D CA 0.460 54.398 54.000 -0.103 0.000 0.899 145 D CB 0.059 40.822 40.800 -0.063 0.000 0.902 145 D HN -0.063 nan 8.370 nan 0.000 0.530 146 R N -0.582 119.855 120.500 -0.104 0.000 2.280 146 R HA 0.057 4.478 4.340 0.134 0.000 0.195 146 R C 1.374 177.711 176.300 0.062 0.000 0.935 146 R CA -0.028 56.030 56.100 -0.069 0.000 1.033 146 R CB -0.673 29.483 30.300 -0.239 0.000 0.964 146 R HN 0.243 nan 8.270 nan 0.000 0.489 147 Y N 1.121 121.304 120.300 -0.195 0.000 2.070 147 Y HA -0.235 4.406 4.550 0.151 0.000 0.280 147 Y C 2.242 178.155 175.900 0.023 0.000 1.148 147 Y CA 0.916 58.909 58.100 -0.179 0.000 1.125 147 Y CB -0.895 37.332 38.460 -0.388 0.000 0.975 147 Y HN -0.046 nan 8.280 nan 0.000 0.492 148 L N 1.131 122.531 121.223 0.295 0.000 1.976 148 L HA -0.084 4.336 4.340 0.134 0.000 0.209 148 L C -0.620 176.312 176.870 0.103 0.000 1.071 148 L CA 2.060 57.046 54.840 0.242 0.000 0.746 148 L CB -1.997 40.152 42.059 0.150 0.000 0.890 148 L HN 0.029 nan 8.230 nan 0.000 0.432 149 P HA -0.114 nan 4.420 nan 0.000 0.220 149 P C 0.691 178.025 177.300 0.057 0.000 1.148 149 P CA 1.377 64.501 63.100 0.040 0.000 0.803 149 P CB -0.069 31.651 31.700 0.033 0.000 0.782 150 D N -0.830 119.623 120.400 0.088 0.000 2.149 150 D HA -0.078 4.643 4.640 0.134 0.000 0.201 150 D C 1.936 178.276 176.300 0.066 0.000 0.972 150 D CA 1.253 55.302 54.000 0.082 0.000 0.835 150 D CB -0.918 39.961 40.800 0.131 0.000 0.966 150 D HN 0.113 nan 8.370 nan 0.000 0.476 151 T N 1.123 115.739 114.554 0.102 0.000 2.708 151 T HA -0.078 4.352 4.350 0.134 0.000 0.266 151 T C 2.194 176.961 174.700 0.111 0.000 1.037 151 T CA 0.658 62.840 62.100 0.137 0.000 1.146 151 T CB -0.290 68.733 68.868 0.258 0.000 0.865 151 T HN 0.123 nan 8.240 nan 0.000 0.435 152 L N 0.317 121.579 121.223 0.065 0.000 2.083 152 L HA -0.040 4.380 4.340 0.134 0.000 0.209 152 L C 2.527 179.420 176.870 0.039 0.000 1.083 152 L CA 0.990 55.854 54.840 0.040 0.000 0.752 152 L CB -0.597 41.447 42.059 -0.025 0.000 0.899 152 L HN 0.245 nan 8.230 nan 0.000 0.433 153 L N -0.532 120.711 121.223 0.032 0.000 2.017 153 L HA -0.240 4.181 4.340 0.134 0.000 0.208 153 L C 2.577 179.455 176.870 0.013 0.000 1.073 153 L CA 1.295 56.149 54.840 0.023 0.000 0.745 153 L CB -0.322 41.751 42.059 0.023 0.000 0.894 153 L HN 0.245 nan 8.230 nan 0.000 0.432 154 L N -0.382 120.847 121.223 0.009 0.000 2.013 154 L HA -0.302 4.119 4.340 0.134 0.000 0.212 154 L C 2.604 179.449 176.870 -0.041 0.000 1.073 154 L CA 1.638 56.468 54.840 -0.016 0.000 0.753 154 L CB -0.514 41.536 42.059 -0.016 0.000 0.890 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 E N 0.181 120.358 120.200 -0.039 0.000 2.023 155 E HA -0.274 4.156 4.350 0.134 0.000 0.196 155 E C 2.075 178.665 176.600 -0.017 0.000 1.003 155 E CA 1.637 57.990 56.400 -0.077 0.000 0.809 155 E CB -0.001 29.697 29.700 -0.003 0.000 0.755 155 E HN 0.470 nan 8.360 nan 0.000 0.449 156 E N -0.591 119.619 120.200 0.016 0.000 2.153 156 E HA -0.179 4.252 4.350 0.134 0.000 0.194 156 E C 1.896 178.505 176.600 0.016 0.000 0.988 156 E CA 1.031 57.445 56.400 0.024 0.000 0.811 156 E CB -0.026 29.691 29.700 0.028 0.000 0.746 156 E HN 0.347 nan 8.360 nan 0.000 0.466 157 C N 0.153 119.457 119.300 0.007 0.000 2.576 157 C HA 0.187 4.727 4.460 0.134 0.000 0.267 157 C C 1.598 176.591 174.990 0.004 0.000 1.364 157 C CA 0.432 59.455 59.018 0.008 0.000 1.723 157 C CB -1.113 26.631 27.740 0.007 0.000 1.778 157 C HN 0.683 nan 8.230 nan 0.000 0.572 158 G N 0.810 109.609 108.800 -0.003 0.000 2.160 158 G HA2 -0.271 3.769 3.960 0.134 0.000 0.251 158 G HA3 -0.271 3.769 3.960 0.134 0.000 0.251 158 G C 0.492 175.385 174.900 -0.012 0.000 1.008 158 G CA 0.313 45.413 45.100 -0.001 0.000 0.724 158 G HN 0.558 nan 8.290 nan 0.000 0.514 159 L N -0.754 120.450 121.223 -0.032 0.000 2.558 159 L HA 0.368 4.789 4.340 0.134 0.000 0.225 159 L C 1.376 178.214 176.870 -0.055 0.000 1.128 159 L CA 0.288 55.109 54.840 -0.032 0.000 0.868 159 L CB 0.008 42.049 42.059 -0.029 0.000 1.006 159 L HN 0.255 nan 8.230 nan 0.000 0.454 160 L N 0.248 121.399 121.223 -0.120 0.000 2.334 160 L HA 0.505 4.926 4.340 0.134 0.000 0.275 160 L C -0.209 176.652 176.870 -0.015 0.000 1.036 160 L CA -0.772 53.960 54.840 -0.179 0.000 0.807 160 L CB 1.474 43.163 42.059 -0.616 0.000 1.231 160 L HN 0.093 nan 8.230 nan 0.000 0.438 161 R N 0.554 121.125 120.500 0.118 0.000 2.888 161 R HA 0.474 4.894 4.340 0.134 0.000 0.264 161 R C -0.988 175.467 176.300 0.258 0.000 1.045 161 R CA -1.171 55.047 56.100 0.197 0.000 0.962 161 R CB 0.731 31.089 30.300 0.097 0.000 1.210 161 R HN 0.316 nan 8.270 nan 0.000 0.479 162 K N 0.289 120.768 120.400 0.132 0.000 2.447 162 K HA 0.253 4.653 4.320 0.134 0.000 0.281 162 K C 0.366 177.006 176.600 0.067 0.000 1.031 162 K CA 1.479 57.788 56.287 0.036 0.000 1.019 162 K CB -0.111 32.375 32.500 -0.024 0.000 0.918 162 K HN 0.857 nan 8.250 nan 0.000 0.476 163 G N 2.551 111.394 108.800 0.072 0.000 2.194 163 G HA2 -0.238 3.803 3.960 0.134 0.000 0.236 163 G HA3 -0.238 3.803 3.960 0.134 0.000 0.236 163 G C 0.135 175.094 174.900 0.098 0.000 0.987 163 G CA 0.188 45.344 45.100 0.093 0.000 0.635 163 G HN 0.663 nan 8.290 nan 0.000 0.520 164 T N 1.377 116.004 114.554 0.122 0.000 2.902 164 T HA 0.407 4.838 4.350 0.134 0.000 0.301 164 T C 0.572 175.322 174.700 0.084 0.000 1.012 164 T CA 0.319 62.475 62.100 0.093 0.000 1.151 164 T CB 1.906 70.829 68.868 0.092 0.000 0.946 164 T HN 0.493 nan 8.240 nan 0.000 0.542 165 V N 6.019 125.931 119.914 -0.003 0.000 2.383 165 V HA 0.336 4.537 4.120 0.134 0.000 0.275 165 V C 0.213 176.334 176.094 0.045 0.000 1.036 165 V CA -0.669 61.602 62.300 -0.049 0.000 0.889 165 V CB 0.849 32.490 31.823 -0.304 0.000 0.985 165 V HN 0.685 nan 8.190 nan 0.000 0.459 166 L N 6.012 127.312 121.223 0.129 0.000 2.282 166 L HA 0.575 4.995 4.340 0.134 0.000 0.288 166 L C -0.656 176.307 176.870 0.154 0.000 1.033 166 L CA -0.566 54.362 54.840 0.147 0.000 0.807 166 L CB 1.572 43.772 42.059 0.235 0.000 1.209 166 L HN 0.451 nan 8.230 nan 0.000 0.423 167 L N 3.871 125.177 121.223 0.138 0.000 2.343 167 L HA 0.742 5.163 4.340 0.134 0.000 0.278 167 L C -0.403 176.550 176.870 0.139 0.000 0.996 167 L CA -0.146 54.812 54.840 0.196 0.000 0.831 167 L CB 1.558 43.750 42.059 0.222 0.000 1.232 167 L HN 0.644 nan 8.230 nan 0.000 0.413 168 A N 3.503 126.364 122.820 0.069 0.000 2.303 168 A HA 0.606 5.007 4.320 0.134 0.000 0.320 168 A C -0.813 176.807 177.584 0.061 0.000 1.192 168 A CA -0.614 51.318 52.037 -0.175 0.000 0.821 168 A CB 0.741 19.508 19.000 -0.389 0.000 1.188 168 A HN 0.688 nan 8.150 nan 0.000 0.492 169 D N 1.009 121.415 120.400 0.010 0.000 2.354 169 D HA 0.265 4.985 4.640 0.134 0.000 0.247 169 D C 0.375 176.803 176.300 0.214 0.000 1.138 169 D CA 0.577 54.673 54.000 0.160 0.000 0.958 169 D CB 0.256 41.137 40.800 0.135 0.000 1.144 169 D HN 0.645 nan 8.370 nan 0.000 0.458 170 N N -0.260 118.543 118.700 0.172 0.000 2.747 170 N HA -0.217 4.604 4.740 0.134 0.000 0.249 170 N C 0.883 176.468 175.510 0.126 0.000 1.107 170 N CA 0.597 53.728 53.050 0.134 0.000 0.707 170 N CB -1.384 37.164 38.487 0.102 0.000 1.054 170 N HN 0.250 nan 8.380 nan 0.000 0.555 171 V N -3.138 116.889 119.914 0.189 0.000 3.217 171 V HA 0.060 4.261 4.120 0.134 0.000 0.264 171 V C 1.533 177.724 176.094 0.162 0.000 1.135 171 V CA 1.297 63.725 62.300 0.214 0.000 1.142 171 V CB -0.239 31.781 31.823 0.328 0.000 0.754 171 V HN 0.437 nan 8.190 nan 0.000 0.484 172 I N -0.561 120.098 120.570 0.148 0.000 2.685 172 I HA 0.212 4.463 4.170 0.134 0.000 0.251 172 I C 1.076 177.223 176.117 0.051 0.000 1.102 172 I CA 0.826 62.183 61.300 0.094 0.000 1.442 172 I CB 0.614 38.679 38.000 0.108 0.000 1.194 172 I HN 0.421 nan 8.210 nan 0.000 0.448 173 C N 2.015 121.349 119.300 0.057 0.000 2.397 173 C HA 0.427 4.968 4.460 0.134 0.000 0.325 173 C C -1.769 173.246 174.990 0.041 0.000 1.201 173 C CA -1.515 57.523 59.018 0.033 0.000 1.377 173 C CB 1.100 28.863 27.740 0.039 0.000 2.038 173 C HN 0.065 nan 8.230 nan 0.000 0.457 174 P HA 0.165 nan 4.420 nan 0.000 0.222 174 P C 0.587 177.857 177.300 -0.049 0.000 1.147 174 P CA 2.013 65.090 63.100 -0.038 0.000 0.790 174 P CB -0.064 31.593 31.700 -0.071 0.000 0.780 175 G N -1.220 107.554 108.800 -0.043 0.000 2.674 175 G HA2 0.244 4.284 3.960 0.134 0.000 0.686 175 G HA3 0.244 4.284 3.960 0.134 0.000 0.686 175 G C -0.694 174.149 174.900 -0.094 0.000 1.195 175 G CA -0.471 44.610 45.100 -0.031 0.000 0.776 175 G HN 0.250 nan 8.290 nan 0.000 0.654 176 A N 2.612 125.416 122.820 -0.027 0.000 3.410 176 A HA 0.788 5.189 4.320 0.134 0.000 0.276 176 A C -0.761 176.896 177.584 0.121 0.000 0.995 176 A CA 0.051 52.069 52.037 -0.032 0.000 0.934 176 A CB 0.965 19.920 19.000 -0.075 0.000 1.191 176 A HN 0.579 nan 8.150 nan 0.000 0.511 177 P HA -0.147 nan 4.420 nan 0.000 0.217 177 P C 0.408 177.752 177.300 0.072 0.000 1.150 177 P CA 1.288 64.423 63.100 0.058 0.000 0.832 177 P CB 0.318 32.028 31.700 0.017 0.000 0.787 178 D N -1.128 119.320 120.400 0.080 0.000 2.234 178 D HA -0.088 4.633 4.640 0.134 0.000 0.205 178 D C 1.816 178.195 176.300 0.132 0.000 0.962 178 D CA 0.562 54.610 54.000 0.080 0.000 0.855 178 D CB -0.806 40.028 40.800 0.056 0.000 0.951 178 D HN 0.158 nan 8.370 nan 0.000 0.500 179 F N 1.776 121.758 119.950 0.053 0.000 2.113 179 F HA -0.099 4.489 4.527 0.103 0.000 0.297 179 F C 2.102 177.941 175.800 0.066 0.000 1.103 179 F CA 1.074 59.127 58.000 0.087 0.000 1.248 179 F CB -0.358 38.745 39.000 0.171 0.000 0.999 179 F HN -0.176 nan 8.300 nan 0.000 0.475 180 L N 0.181 121.417 121.223 0.022 0.000 2.042 180 L HA -0.233 4.188 4.340 0.134 0.000 0.210 180 L C 2.843 179.625 176.870 -0.147 0.000 1.076 180 L CA 1.307 56.087 54.840 -0.099 0.000 0.749 180 L CB -1.258 40.838 42.059 0.061 0.000 0.893 180 L HN 0.308 nan 8.230 nan 0.000 0.432 181 A N -0.634 122.151 122.820 -0.060 0.000 1.902 181 A HA -0.305 4.096 4.320 0.134 0.000 0.217 181 A C 2.096 179.640 177.584 -0.066 0.000 1.181 181 A CA 2.067 54.076 52.037 -0.046 0.000 0.623 181 A CB -0.810 18.190 19.000 0.000 0.000 0.818 181 A HN 0.555 nan 8.150 nan 0.000 0.443 182 H N 0.233 119.200 119.070 -0.171 0.000 2.299 182 H HA -0.087 4.545 4.556 0.128 0.000 0.302 182 H C 1.981 177.156 175.328 -0.255 0.000 1.078 182 H CA 2.684 58.630 56.048 -0.172 0.000 1.323 182 H CB -0.276 29.388 29.762 -0.162 0.000 1.381 182 H HN 0.286 nan 8.280 nan 0.000 0.498 183 V N -1.009 118.528 119.914 -0.628 0.000 2.453 183 V HA -0.043 4.158 4.120 0.134 0.000 0.247 183 V C 2.282 178.176 176.094 -0.334 0.000 1.048 183 V CA 1.696 63.531 62.300 -0.774 0.000 1.049 183 V CB -0.479 30.699 31.823 -1.075 0.000 0.672 183 V HN 0.256 nan 8.190 nan 0.000 0.457 184 R N 1.173 121.520 120.500 -0.255 0.000 2.090 184 R HA 0.094 4.515 4.340 0.134 0.000 0.228 184 R C 2.464 178.711 176.300 -0.089 0.000 1.110 184 R CA 1.359 57.384 56.100 -0.125 0.000 0.973 184 R CB -0.734 29.507 30.300 -0.098 0.000 0.869 184 R HN 0.619 nan 8.270 nan 0.000 0.440 185 G N 0.041 108.778 108.800 -0.105 0.000 2.511 185 G HA2 -0.131 3.909 3.960 0.134 0.000 0.217 185 G HA3 -0.131 3.909 3.960 0.134 0.000 0.217 185 G C 0.458 175.321 174.900 -0.062 0.000 1.133 185 G CA -0.055 45.004 45.100 -0.068 0.000 0.792 185 G HN 0.228 nan 8.290 nan 0.000 0.539 186 S N 0.249 115.892 115.700 -0.095 0.000 2.545 186 S HA 0.316 4.866 4.470 0.134 0.000 0.275 186 S C 1.827 176.432 174.600 0.008 0.000 1.299 186 S CA 0.348 58.519 58.200 -0.048 0.000 1.048 186 S CB 1.285 64.438 63.200 -0.078 0.000 0.938 186 S HN 0.341 nan 8.310 nan 0.000 0.496 187 S N 2.962 118.652 115.700 -0.016 0.000 2.481 187 S HA -0.066 4.485 4.470 0.134 0.000 0.231 187 S C 1.487 176.024 174.600 -0.104 0.000 0.996 187 S CA 0.526 58.700 58.200 -0.044 0.000 0.942 187 S CB -0.823 62.349 63.200 -0.047 0.000 0.768 187 S HN 0.736 nan 8.310 nan 0.000 0.520 188 C N 1.055 120.273 119.300 -0.136 0.000 2.576 188 C HA 0.471 5.012 4.460 0.134 0.000 0.267 188 C C -0.044 174.539 174.990 -0.679 0.000 1.364 188 C CA -0.623 58.141 59.018 -0.424 0.000 1.723 188 C CB -2.071 25.432 27.740 -0.394 0.000 1.778 188 C HN 0.513 nan 8.230 nan 0.000 0.572 189 F N 0.151 120.052 119.950 -0.083 0.000 2.569 189 F HA 0.370 4.925 4.527 0.047 0.000 0.312 189 F C -0.173 175.600 175.800 -0.045 0.000 1.109 189 F CA -0.754 57.227 58.000 -0.032 0.000 0.919 189 F CB 1.025 40.005 39.000 -0.033 0.000 1.211 189 F HN -0.104 nan 8.300 nan 0.000 0.446 190 E N 2.783 123.074 120.200 0.153 0.000 2.109 190 E HA 0.521 4.952 4.350 0.134 0.000 0.278 190 E C -1.461 175.206 176.600 0.111 0.000 0.954 190 E CA -0.405 56.051 56.400 0.093 0.000 0.779 190 E CB 0.780 30.515 29.700 0.058 0.000 1.093 190 E HN 0.693 nan 8.360 nan 0.000 0.401 191 C N 3.334 122.676 119.300 0.071 0.000 2.376 191 C HA 0.624 5.165 4.460 0.134 0.000 0.335 191 C C -0.154 174.848 174.990 0.021 0.000 1.229 191 C CA -0.547 58.504 59.018 0.054 0.000 1.867 191 C CB 1.231 28.981 27.740 0.017 0.000 2.319 191 C HN 0.683 nan 8.230 nan 0.000 0.515 192 T N 0.729 115.285 114.554 0.002 0.000 2.881 192 T HA 0.342 4.773 4.350 0.134 0.000 0.290 192 T C -1.016 173.563 174.700 -0.201 0.000 1.000 192 T CA -0.239 61.783 62.100 -0.130 0.000 0.978 192 T CB 0.904 69.645 68.868 -0.211 0.000 0.997 192 T HN 0.765 nan 8.240 nan 0.000 0.443 193 H N 1.555 120.445 119.070 -0.300 0.000 2.473 193 H HA 0.496 5.132 4.556 0.133 0.000 0.327 193 H C -1.448 173.646 175.328 -0.389 0.000 1.105 193 H CA -0.476 55.441 56.048 -0.218 0.000 1.280 193 H CB 0.488 30.195 29.762 -0.092 0.000 1.450 193 H HN 0.607 nan 8.280 nan 0.000 0.492 194 Y N 3.567 123.590 120.300 -0.463 0.000 2.464 194 Y HA 0.142 4.763 4.550 0.119 0.000 0.326 194 Y C 0.172 175.844 175.900 -0.380 0.000 0.969 194 Y CA -0.779 57.158 58.100 -0.272 0.000 1.270 194 Y CB 1.059 39.435 38.460 -0.139 0.000 1.103 194 Y HN 0.610 nan 8.280 nan 0.000 0.491 195 Q N 2.289 122.057 119.800 -0.053 0.000 2.352 195 Q HA 0.474 4.895 4.340 0.134 0.000 0.260 195 Q C -0.242 175.704 176.000 -0.091 0.000 0.976 195 Q CA 0.286 56.078 55.803 -0.019 0.000 0.881 195 Q CB 1.120 29.890 28.738 0.053 0.000 1.235 195 Q HN 0.766 nan 8.270 nan 0.000 0.419 196 S N 2.345 117.933 115.700 -0.188 0.000 3.813 196 S HA 0.627 5.177 4.470 0.134 0.000 0.309 196 S C -1.823 172.464 174.600 -0.522 0.000 1.136 196 S CA -0.683 57.365 58.200 -0.253 0.000 1.190 196 S CB 0.418 63.606 63.200 -0.020 0.000 1.582 196 S HN 0.538 nan 8.310 nan 0.000 0.647 197 F N 1.090 121.069 119.950 0.048 0.000 2.588 197 F HA 0.614 5.223 4.527 0.136 0.000 0.314 197 F C -0.401 175.425 175.800 0.043 0.000 1.069 197 F CA -0.807 57.221 58.000 0.047 0.000 0.931 197 F CB 1.474 40.498 39.000 0.040 0.000 1.260 197 F HN 0.471 nan 8.300 nan 0.000 0.465 198 L N 3.521 124.897 121.223 0.255 0.000 2.525 198 L HA 0.092 4.513 4.340 0.134 0.000 0.278 198 L C 0.502 177.473 176.870 0.168 0.000 1.218 198 L CA -0.153 54.807 54.840 0.200 0.000 0.878 198 L CB 0.214 42.397 42.059 0.206 0.000 1.127 198 L HN 0.588 nan 8.230 nan 0.000 0.492 199 E N 4.843 125.074 120.200 0.051 0.000 2.652 199 E HA -0.207 4.224 4.350 0.134 0.000 0.255 199 E C -0.385 176.133 176.600 -0.137 0.000 0.952 199 E CA 0.134 56.335 56.400 -0.332 0.000 0.947 199 E CB -0.325 28.964 29.700 -0.684 0.000 0.912 199 E HN 0.680 nan 8.360 nan 0.000 0.489 200 Y N -0.454 119.923 120.300 0.128 0.000 4.881 200 Y HA -0.278 4.354 4.550 0.137 0.000 0.241 200 Y C 0.382 176.379 175.900 0.163 0.000 0.985 200 Y CA 1.274 59.452 58.100 0.130 0.000 1.976 200 Y CB -1.508 37.029 38.460 0.127 0.000 1.528 200 Y HN 0.576 nan 8.280 nan 0.000 0.581 201 R N -0.254 120.381 120.500 0.226 0.000 2.869 201 R HA 0.470 4.890 4.340 0.134 0.000 0.263 201 R C 0.714 177.060 176.300 0.078 0.000 1.066 201 R CA -0.713 55.480 56.100 0.155 0.000 0.960 201 R CB 0.918 31.322 30.300 0.173 0.000 1.221 201 R HN 0.058 nan 8.270 nan 0.000 0.474 202 E N 0.431 120.663 120.200 0.054 0.000 2.498 202 E HA 0.118 4.548 4.350 0.134 0.000 0.203 202 E C 0.128 176.890 176.600 0.269 0.000 1.013 202 E CA -0.020 56.402 56.400 0.036 0.000 0.927 202 E CB 0.696 30.359 29.700 -0.061 0.000 1.012 202 E HN 0.163 nan 8.360 nan 0.000 0.482 203 V N 2.376 122.410 119.914 0.200 0.000 2.617 203 V HA -0.077 4.124 4.120 0.134 0.000 0.304 203 V C 0.841 177.087 176.094 0.254 0.000 1.040 203 V CA 0.207 62.613 62.300 0.177 0.000 1.149 203 V CB 0.856 32.736 31.823 0.096 0.000 0.914 203 V HN -0.102 nan 8.190 nan 0.000 0.487 204 V N 5.037 125.046 119.914 0.159 0.000 2.637 204 V HA 0.258 4.459 4.120 0.134 0.000 0.296 204 V C 0.206 176.318 176.094 0.030 0.000 1.046 204 V CA 0.358 62.669 62.300 0.018 0.000 1.066 204 V CB 1.450 33.240 31.823 -0.056 0.000 0.968 204 V HN 1.077 nan 8.190 nan 0.000 0.483 205 D N 1.683 122.081 120.400 -0.003 0.000 2.732 205 D HA 0.823 5.544 4.640 0.134 0.000 0.292 205 D C -0.230 176.095 176.300 0.041 0.000 1.135 205 D CA 0.264 54.295 54.000 0.051 0.000 1.071 205 D CB 2.339 43.190 40.800 0.086 0.000 1.457 205 D HN 0.779 nan 8.370 nan 0.000 0.547 206 G N -0.579 108.270 108.800 0.082 0.000 2.623 206 G HA2 0.556 4.597 3.960 0.134 0.000 0.290 206 G HA3 0.556 4.597 3.960 0.134 0.000 0.290 206 G C -1.895 173.017 174.900 0.021 0.000 1.437 206 G CA -0.579 44.517 45.100 -0.008 0.000 0.798 206 G HN 0.356 nan 8.290 nan 0.000 0.488 207 L N -0.181 121.012 121.223 -0.050 0.000 2.330 207 L HA 0.764 5.184 4.340 0.134 0.000 0.271 207 L C -0.206 176.712 176.870 0.081 0.000 1.013 207 L CA -0.882 54.013 54.840 0.092 0.000 0.816 207 L CB 2.180 44.335 42.059 0.159 0.000 1.287 207 L HN 0.554 nan 8.230 nan 0.000 0.435 208 E N 1.445 121.778 120.200 0.221 0.000 2.176 208 E HA 0.338 4.769 4.350 0.134 0.000 0.267 208 E C -1.180 175.584 176.600 0.274 0.000 0.893 208 E CA -0.594 55.963 56.400 0.262 0.000 0.761 208 E CB 1.326 31.249 29.700 0.373 0.000 1.133 208 E HN 0.347 nan 8.360 nan 0.000 0.409 209 K N 2.781 123.329 120.400 0.248 0.000 2.263 209 K HA 0.672 5.073 4.320 0.134 0.000 0.272 209 K C -1.449 175.262 176.600 0.184 0.000 1.033 209 K CA -0.603 55.828 56.287 0.240 0.000 0.884 209 K CB 0.930 33.626 32.500 0.326 0.000 1.107 209 K HN 0.483 nan 8.250 nan 0.000 0.460 210 A N 6.584 129.523 122.820 0.199 0.000 2.323 210 A HA 0.420 4.821 4.320 0.134 0.000 0.305 210 A C -0.539 177.236 177.584 0.319 0.000 1.275 210 A CA -0.788 51.380 52.037 0.219 0.000 0.804 210 A CB 0.184 19.244 19.000 0.099 0.000 1.152 210 A HN 0.787 nan 8.150 nan 0.000 0.487 211 I N 2.765 123.495 120.570 0.266 0.000 2.325 211 I HA 0.112 4.362 4.170 0.134 0.000 0.291 211 I C -0.245 176.006 176.117 0.223 0.000 1.019 211 I CA -0.554 60.872 61.300 0.211 0.000 1.302 211 I CB 0.660 38.736 38.000 0.128 0.000 1.401 211 I HN 0.681 nan 8.210 nan 0.000 0.485 212 Y N 7.145 127.464 120.300 0.032 0.000 2.544 212 Y HA 0.008 4.593 4.550 0.057 0.000 0.330 212 Y C 0.892 176.676 175.900 -0.192 0.000 1.136 212 Y CA 0.084 58.026 58.100 -0.263 0.000 1.417 212 Y CB 0.617 38.950 38.460 -0.212 0.000 1.229 212 Y HN 0.484 nan 8.280 nan 0.000 0.532 213 K N 4.036 124.019 120.400 -0.695 0.000 2.358 213 K HA 0.365 4.766 4.320 0.134 0.000 0.197 213 K C 0.335 176.577 176.600 -0.597 0.000 1.025 213 K CA 0.470 56.470 56.287 -0.477 0.000 1.104 213 K CB 0.262 32.565 32.500 -0.329 0.000 0.855 213 K HN 0.971 nan 8.250 nan 0.000 0.531 214 G N 2.264 110.360 108.800 -1.172 0.000 2.555 214 G HA2 -0.132 3.908 3.960 0.134 0.000 0.686 214 G HA3 -0.132 3.908 3.960 0.134 0.000 0.686 214 G C -3.044 171.459 174.900 -0.660 0.000 1.275 214 G CA -1.168 43.479 45.100 -0.755 0.000 0.871 214 G HN -0.103 nan 8.290 nan 0.000 0.603 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 215 P CB 0.000 31.737 31.700 0.062 0.000 0.726