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 2id8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.257 177.584 -0.546 0.000 1.274 1 A CA 0.000 51.699 52.037 -0.563 0.000 0.836 1 A CB 0.000 18.396 19.000 -1.006 0.000 0.831 2 A N 0.498 123.105 122.820 -0.355 0.000 2.455 2 A HA 0.761 5.081 4.320 -0.001 0.000 0.300 2 A C -0.837 176.661 177.584 -0.143 0.000 1.040 2 A CA -0.193 51.682 52.037 -0.269 0.000 0.697 2 A CB 1.529 20.430 19.000 -0.164 0.000 1.265 2 A HN 1.132 nan 8.150 nan 0.000 0.407 3 Q N 2.030 121.792 119.800 -0.064 0.000 2.394 3 Q HA 0.481 4.820 4.340 -0.001 0.000 0.259 3 Q C -0.051 175.926 176.000 -0.038 0.000 1.021 3 Q CA -0.409 55.407 55.803 0.021 0.000 0.805 3 Q CB 0.896 29.717 28.738 0.138 0.000 1.226 3 Q HN 0.881 nan 8.270 nan 0.000 0.476 4 T N 1.413 115.940 114.554 -0.044 0.000 2.899 4 T HA 0.178 4.527 4.350 -0.001 0.000 0.295 4 T C 0.407 175.102 174.700 -0.008 0.000 1.033 4 T CA -0.391 61.688 62.100 -0.036 0.000 1.084 4 T CB 0.436 69.291 68.868 -0.021 0.000 0.979 4 T HN 0.825 nan 8.240 nan 0.000 0.532 5 N N -0.179 118.525 118.700 0.006 0.000 2.725 5 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 5 N C 0.169 175.695 175.510 0.028 0.000 1.031 5 N CA 0.836 53.900 53.050 0.024 0.000 0.720 5 N CB -1.705 36.795 38.487 0.022 0.000 0.930 5 N HN 1.118 nan 8.380 nan 0.000 0.543 6 A N 0.215 123.053 122.820 0.031 0.000 2.313 6 A HA 0.548 4.867 4.320 -0.001 0.000 0.261 6 A C -1.727 175.883 177.584 0.042 0.000 1.090 6 A CA -0.904 51.148 52.037 0.025 0.000 0.807 6 A CB 0.114 19.143 19.000 0.050 0.000 1.055 6 A HN 0.026 nan 8.150 nan 0.000 0.492 7 P HA -0.078 nan 4.420 nan 0.000 0.265 7 P C 1.012 178.311 177.300 -0.000 0.000 1.187 7 P CA -0.065 63.055 63.100 0.035 0.000 0.766 7 P CB 0.263 31.961 31.700 -0.004 0.000 0.820 8 W N 2.935 124.238 121.300 0.005 0.000 2.325 8 W HA -0.148 4.512 4.660 -0.001 0.000 0.299 8 W C 1.255 177.753 176.519 -0.035 0.000 1.215 8 W CA 1.491 58.821 57.345 -0.024 0.000 1.244 8 W CB -1.996 27.433 29.460 -0.053 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 2.017 110.213 108.800 -1.006 0.000 2.408 9 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 9 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 9 G C 1.844 176.472 174.900 -0.453 0.000 1.150 9 G CA 1.276 45.723 45.100 -1.089 0.000 0.776 9 G HN 0.288 nan 8.290 nan 0.000 0.542 10 L N 0.628 121.639 121.223 -0.353 0.000 2.017 10 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 10 L C 3.419 180.092 176.870 -0.330 0.000 1.073 10 L CA 1.113 55.610 54.840 -0.573 0.000 0.745 10 L CB -0.586 41.025 42.059 -0.745 0.000 0.894 10 L HN 0.302 nan 8.230 nan 0.000 0.432 11 A N 0.220 122.999 122.820 -0.068 0.000 1.940 11 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 11 A C 2.359 180.038 177.584 0.159 0.000 1.176 11 A CA 1.957 54.067 52.037 0.121 0.000 0.631 11 A CB -0.511 18.570 19.000 0.135 0.000 0.814 11 A HN 0.279 nan 8.150 nan 0.000 0.446 12 R N 0.712 121.277 120.500 0.109 0.000 2.081 12 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 12 R C 1.860 178.247 176.300 0.146 0.000 1.131 12 R CA 1.881 58.070 56.100 0.149 0.000 0.960 12 R CB -0.828 29.590 30.300 0.196 0.000 0.856 12 R HN 0.728 nan 8.270 nan 0.000 0.436 13 I N -1.091 119.524 120.570 0.076 0.000 3.176 13 I HA 0.049 4.219 4.170 -0.001 0.000 0.275 13 I C 0.671 176.991 176.117 0.338 0.000 1.298 13 I CA 1.164 62.562 61.300 0.162 0.000 1.445 13 I CB -0.047 37.977 38.000 0.039 0.000 1.075 13 I HN 0.112 nan 8.210 nan 0.000 0.482 14 S N 0.121 116.054 115.700 0.388 0.000 2.651 14 S HA 0.385 4.854 4.470 -0.001 0.000 0.246 14 S C 0.331 175.264 174.600 0.555 0.000 1.039 14 S CA -0.116 58.384 58.200 0.500 0.000 1.013 14 S CB -0.472 63.071 63.200 0.571 0.000 0.861 14 S HN 0.515 nan 8.310 nan 0.000 0.485 15 S N 0.144 116.123 115.700 0.465 0.000 2.549 15 S HA 0.518 4.987 4.470 -0.001 0.000 0.280 15 S C 0.548 175.125 174.600 -0.038 0.000 1.109 15 S CA -0.196 58.162 58.200 0.264 0.000 0.905 15 S CB 1.293 64.617 63.200 0.208 0.000 1.081 15 S HN 0.309 nan 8.310 nan 0.000 0.477 16 T N -1.313 113.145 114.554 -0.159 0.000 3.113 16 T HA 0.236 4.586 4.350 -0.001 0.000 0.256 16 T C 0.693 175.314 174.700 -0.131 0.000 1.131 16 T CA 0.472 62.390 62.100 -0.303 0.000 1.074 16 T CB -0.676 68.049 68.868 -0.238 0.000 0.944 16 T HN 0.959 nan 8.240 nan 0.000 0.516 17 S N 1.090 116.765 115.700 -0.041 0.000 2.570 17 S HA 0.724 5.194 4.470 -0.001 0.000 0.286 17 S C -3.259 171.354 174.600 0.020 0.000 1.099 17 S CA -1.795 56.398 58.200 -0.011 0.000 0.913 17 S CB 2.426 65.628 63.200 0.004 0.000 1.085 17 S HN 0.056 nan 8.310 nan 0.000 0.480 18 P HA 0.465 nan 4.420 nan 0.000 0.276 18 P C 0.873 178.172 177.300 -0.002 0.000 1.252 18 P CA 0.505 63.607 63.100 0.003 0.000 0.802 18 P CB 0.398 32.073 31.700 -0.043 0.000 1.035 19 G N -0.810 107.974 108.800 -0.028 0.000 2.175 19 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.244 19 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.244 19 G C 0.336 175.254 174.900 0.031 0.000 0.982 19 G CA 0.411 45.493 45.100 -0.029 0.000 0.641 19 G HN 0.924 nan 8.290 nan 0.000 0.527 20 T N -1.801 112.798 114.554 0.076 0.000 2.824 20 T HA 0.702 5.052 4.350 -0.001 0.000 0.277 20 T C 1.358 176.124 174.700 0.109 0.000 0.975 20 T CA 0.800 62.963 62.100 0.105 0.000 0.966 20 T CB 1.776 70.736 68.868 0.153 0.000 1.054 20 T HN 1.211 nan 8.240 nan 0.000 0.533 21 S N -1.539 114.220 115.700 0.099 0.000 2.649 21 S HA 0.245 4.715 4.470 -0.001 0.000 0.246 21 S C 0.394 175.022 174.600 0.047 0.000 1.057 21 S CA -0.470 57.778 58.200 0.079 0.000 1.051 21 S CB -0.014 63.223 63.200 0.061 0.000 1.018 21 S HN 0.740 nan 8.310 nan 0.000 0.569 22 T N 2.451 117.010 114.554 0.009 0.000 2.795 22 T HA 0.377 4.727 4.350 -0.001 0.000 0.282 22 T C -1.344 173.275 174.700 -0.135 0.000 0.980 22 T CA -0.378 61.629 62.100 -0.155 0.000 1.012 22 T CB 0.855 69.470 68.868 -0.422 0.000 0.936 22 T HN 0.398 nan 8.240 nan 0.000 0.457 23 Y N 3.660 123.833 120.300 -0.213 0.000 2.425 23 Y HA 0.401 4.950 4.550 -0.001 0.000 0.347 23 Y C -1.037 174.820 175.900 -0.072 0.000 0.976 23 Y CA -1.162 56.891 58.100 -0.078 0.000 1.190 23 Y CB 0.296 38.739 38.460 -0.029 0.000 1.136 23 Y HN 0.606 nan 8.280 nan 0.000 0.517 24 Y N 7.051 127.385 120.300 0.057 0.000 2.326 24 Y HA 0.345 4.894 4.550 -0.001 0.000 0.337 24 Y C -0.846 174.822 175.900 -0.385 0.000 1.023 24 Y CA -0.501 57.557 58.100 -0.071 0.000 1.143 24 Y CB 0.672 39.267 38.460 0.224 0.000 1.183 24 Y HN 0.591 nan 8.280 nan 0.000 0.485 25 Y N -0.493 119.347 120.300 -0.767 0.000 2.592 25 Y HA 0.326 4.875 4.550 -0.001 0.000 0.334 25 Y C -1.265 174.012 175.900 -1.039 0.000 1.136 25 Y CA -1.889 55.612 58.100 -0.999 0.000 1.042 25 Y CB 0.847 38.722 38.460 -0.975 0.000 1.325 25 Y HN 0.523 nan 8.280 nan 0.000 0.457 26 D N 2.692 122.726 120.400 -0.609 0.000 2.424 26 D HA -0.017 4.623 4.640 -0.001 0.000 0.244 26 D C 0.870 177.133 176.300 -0.062 0.000 1.134 26 D CA 0.459 54.289 54.000 -0.283 0.000 0.881 26 D CB 1.197 41.984 40.800 -0.022 0.000 1.191 26 D HN 0.964 nan 8.370 nan 0.000 0.445 27 E N 1.402 121.528 120.200 -0.123 0.000 2.333 27 E HA -0.190 4.160 4.350 -0.001 0.000 0.198 27 E C 1.514 178.143 176.600 0.047 0.000 1.007 27 E CA 0.809 57.183 56.400 -0.042 0.000 0.845 27 E CB -0.127 29.532 29.700 -0.069 0.000 0.766 27 E HN 0.413 nan 8.360 nan 0.000 0.507 28 S N 1.592 117.301 115.700 0.015 0.000 2.400 28 S HA -0.080 4.390 4.470 -0.001 0.000 0.232 28 S C 1.721 176.346 174.600 0.043 0.000 1.025 28 S CA 0.875 59.074 58.200 -0.001 0.000 0.993 28 S CB -0.509 62.651 63.200 -0.067 0.000 0.808 28 S HN 0.743 nan 8.310 nan 0.000 0.478 29 A N 0.392 123.296 122.820 0.139 0.000 2.832 29 A HA 0.104 4.423 4.320 -0.001 0.000 0.280 29 A C 1.678 179.336 177.584 0.123 0.000 1.464 29 A CA 1.137 53.303 52.037 0.214 0.000 0.804 29 A CB -2.349 16.756 19.000 0.174 0.000 1.020 29 A HN 2.326 nan 8.150 nan 0.000 0.563 30 G N -2.360 106.485 108.800 0.076 0.000 2.162 30 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.260 30 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.260 30 G C 0.102 174.998 174.900 -0.008 0.000 0.976 30 G CA 1.339 46.460 45.100 0.034 0.000 0.655 30 G HN 2.186 nan 8.290 nan 0.000 0.533 31 Q N 0.027 119.821 119.800 -0.011 0.000 2.315 31 Q HA 0.429 4.768 4.340 -0.001 0.000 0.289 31 Q C 1.612 177.594 176.000 -0.030 0.000 1.044 31 Q CA 2.125 57.915 55.803 -0.022 0.000 0.920 31 Q CB 0.299 29.028 28.738 -0.015 0.000 1.214 31 Q HN 1.796 nan 8.270 nan 0.000 0.392 32 G N 2.322 111.102 108.800 -0.032 0.000 2.217 32 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.246 32 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.246 32 G C 0.087 174.973 174.900 -0.024 0.000 0.990 32 G CA 0.374 45.459 45.100 -0.026 0.000 0.627 32 G HN 1.222 nan 8.290 nan 0.000 0.522 33 S N -0.995 114.685 115.700 -0.033 0.000 2.693 33 S HA 0.760 5.230 4.470 -0.001 0.000 0.276 33 S C 0.034 174.594 174.600 -0.066 0.000 1.192 33 S CA -0.075 58.110 58.200 -0.026 0.000 0.994 33 S CB 2.430 65.621 63.200 -0.016 0.000 1.012 33 S HN 0.984 nan 8.310 nan 0.000 0.550 34 c N 1.222 119.796 118.600 -0.043 0.000 2.626 34 c HA 0.769 5.339 4.570 -0.001 0.000 0.310 34 c C -0.690 173.362 174.090 -0.064 0.000 1.191 34 c CA -0.641 55.602 56.329 -0.143 0.000 1.517 34 c CB 1.141 43.638 42.510 -0.022 0.000 2.102 34 c HN 0.772 nan 8.230 nan 0.000 0.479 35 V N 2.662 122.471 119.914 -0.175 0.000 2.483 35 V HA 0.348 4.468 4.120 -0.001 0.000 0.297 35 V C -1.194 174.878 176.094 -0.037 0.000 1.027 35 V CA -0.584 61.703 62.300 -0.023 0.000 0.855 35 V CB 1.026 32.828 31.823 -0.036 0.000 0.995 35 V HN 0.792 nan 8.190 nan 0.000 0.424 36 Y N 3.182 123.548 120.300 0.110 0.000 2.365 36 Y HA 0.429 4.979 4.550 -0.001 0.000 0.340 36 Y C 0.383 176.337 175.900 0.091 0.000 1.016 36 Y CA -0.377 57.820 58.100 0.162 0.000 1.196 36 Y CB 1.455 40.032 38.460 0.195 0.000 1.167 36 Y HN 0.403 nan 8.280 nan 0.000 0.509 37 V N 6.538 126.564 119.914 0.187 0.000 2.318 37 V HA 0.251 4.370 4.120 -0.001 0.000 0.271 37 V C 0.039 176.222 176.094 0.147 0.000 1.030 37 V CA -0.676 61.694 62.300 0.116 0.000 0.844 37 V CB 0.242 32.081 31.823 0.027 0.000 1.015 37 V HN 0.584 nan 8.190 nan 0.000 0.460 38 I N 5.206 125.867 120.570 0.151 0.000 2.287 38 I HA 0.492 4.662 4.170 -0.001 0.000 0.290 38 I C 0.169 176.363 176.117 0.128 0.000 1.069 38 I CA 0.449 61.839 61.300 0.150 0.000 1.237 38 I CB 0.518 38.601 38.000 0.137 0.000 1.418 38 I HN 0.662 nan 8.210 nan 0.000 0.481 39 D N 2.522 122.997 120.400 0.124 0.000 4.052 39 D HA 0.023 4.663 4.640 -0.001 0.000 0.347 39 D C 0.701 177.053 176.300 0.087 0.000 1.574 39 D CA 0.043 54.117 54.000 0.123 0.000 0.972 39 D CB 1.096 41.987 40.800 0.152 0.000 1.472 39 D HN 0.372 nan 8.370 nan 0.000 0.623 40 T N -0.747 113.844 114.554 0.062 0.000 3.194 40 T HA 0.495 4.845 4.350 -0.001 0.000 0.251 40 T C 0.991 175.681 174.700 -0.016 0.000 1.132 40 T CA 1.110 63.203 62.100 -0.012 0.000 1.028 40 T CB -0.113 68.723 68.868 -0.054 0.000 0.976 40 T HN 0.868 nan 8.240 nan 0.000 0.535 41 G N 0.735 109.543 108.800 0.013 0.000 2.498 41 G HA2 0.120 4.080 3.960 -0.001 0.000 0.651 41 G HA3 0.120 4.080 3.960 -0.001 0.000 0.651 41 G C -1.289 173.593 174.900 -0.031 0.000 1.284 41 G CA -0.685 44.413 45.100 -0.003 0.000 0.950 41 G HN 0.559 nan 8.290 nan 0.000 0.511 42 I N -0.041 120.499 120.570 -0.050 0.000 2.534 42 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 42 I C 0.216 176.313 176.117 -0.034 0.000 1.077 42 I CA -0.620 60.627 61.300 -0.088 0.000 1.051 42 I CB 2.250 40.108 38.000 -0.237 0.000 1.234 42 I HN 0.683 nan 8.210 nan 0.000 0.425 43 E N 5.111 125.347 120.200 0.061 0.000 1.774 43 E HA 0.192 4.541 4.350 -0.001 0.000 0.265 43 E C 1.049 177.787 176.600 0.229 0.000 1.207 43 E CA -0.046 56.433 56.400 0.132 0.000 1.054 43 E CB 0.695 30.492 29.700 0.162 0.000 1.074 43 E HN 0.810 nan 8.360 nan 0.000 0.433 44 A N 2.915 125.788 122.820 0.089 0.000 2.019 44 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 44 A C 2.121 179.833 177.584 0.213 0.000 1.164 44 A CA 1.613 53.696 52.037 0.077 0.000 0.644 44 A CB -0.345 18.649 19.000 -0.010 0.000 0.805 44 A HN 0.644 nan 8.150 nan 0.000 0.449 45 S N -0.949 114.855 115.700 0.173 0.000 2.555 45 S HA -0.087 4.382 4.470 -0.001 0.000 0.230 45 S C 0.895 175.602 174.600 0.179 0.000 0.978 45 S CA 0.073 58.356 58.200 0.139 0.000 0.934 45 S CB -0.663 62.582 63.200 0.074 0.000 0.766 45 S HN 0.616 nan 8.310 nan 0.000 0.533 46 H N 3.729 122.907 119.070 0.180 0.000 3.070 46 H HA 0.133 4.689 4.556 -0.001 0.000 0.313 46 H C -1.806 173.524 175.328 0.003 0.000 0.997 46 H CA -1.230 54.855 56.048 0.061 0.000 1.438 46 H CB 1.022 30.766 29.762 -0.030 0.000 1.455 46 H HN 0.067 nan 8.280 nan 0.000 0.575 47 P HA -0.152 nan 4.420 nan 0.000 0.217 47 P C 1.297 178.646 177.300 0.082 0.000 1.148 47 P CA 1.036 64.194 63.100 0.096 0.000 0.828 47 P CB 0.383 32.103 31.700 0.034 0.000 0.783 48 E N -1.453 118.779 120.200 0.053 0.000 2.267 48 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 48 E C 1.587 178.008 176.600 -0.299 0.000 0.998 48 E CA 1.044 57.321 56.400 -0.206 0.000 0.830 48 E CB -0.518 28.910 29.700 -0.454 0.000 0.751 48 E HN 0.454 nan 8.360 nan 0.000 0.491 49 F N 0.314 120.279 119.950 0.026 0.000 2.664 49 F HA 0.070 4.596 4.527 -0.001 0.000 0.296 49 F C 0.803 176.594 175.800 -0.014 0.000 1.125 49 F CA 0.062 58.051 58.000 -0.017 0.000 1.444 49 F CB 0.214 39.204 39.000 -0.017 0.000 1.114 49 F HN -0.118 nan 8.300 nan 0.000 0.576 50 E N -0.056 120.227 120.200 0.139 0.000 2.722 50 E HA -0.271 4.079 4.350 -0.001 0.000 0.265 50 E C 1.352 177.996 176.600 0.073 0.000 1.081 50 E CA 0.202 56.648 56.400 0.077 0.000 0.781 50 E CB -1.845 27.881 29.700 0.042 0.000 1.372 50 E HN 0.665 nan 8.360 nan 0.000 0.423 51 G N -0.141 108.716 108.800 0.095 0.000 2.179 51 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.260 51 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.260 51 G C 0.702 175.619 174.900 0.028 0.000 0.977 51 G CA 0.552 45.687 45.100 0.057 0.000 0.641 51 G HN 0.362 nan 8.290 nan 0.000 0.533 52 R N 0.377 120.893 120.500 0.027 0.000 2.310 52 R HA 0.524 4.864 4.340 -0.001 0.000 0.202 52 R C 1.158 177.375 176.300 -0.138 0.000 0.933 52 R CA 0.716 56.787 56.100 -0.047 0.000 1.054 52 R CB 0.372 30.651 30.300 -0.034 0.000 0.985 52 R HN 0.564 nan 8.270 nan 0.000 0.489 53 A N 1.716 124.457 122.820 -0.132 0.000 2.337 53 A HA 0.445 4.765 4.320 -0.001 0.000 0.329 53 A C -0.646 176.856 177.584 -0.136 0.000 1.146 53 A CA -0.612 51.260 52.037 -0.274 0.000 0.800 53 A CB 0.952 19.587 19.000 -0.609 0.000 1.220 53 A HN 0.201 nan 8.150 nan 0.000 0.472 54 Q N 1.601 121.349 119.800 -0.087 0.000 2.377 54 Q HA 0.607 4.946 4.340 -0.001 0.000 0.279 54 Q C -1.435 174.590 176.000 0.042 0.000 1.049 54 Q CA -1.070 54.740 55.803 0.012 0.000 0.825 54 Q CB 1.215 30.006 28.738 0.087 0.000 1.401 54 Q HN 0.499 nan 8.270 nan 0.000 0.404 55 M N 2.518 122.130 119.600 0.020 0.000 2.200 55 M HA 0.136 4.615 4.480 -0.001 0.000 0.355 55 M C 0.630 176.949 176.300 0.031 0.000 1.283 55 M CA -0.162 55.150 55.300 0.020 0.000 1.124 55 M CB 1.162 33.758 32.600 -0.006 0.000 1.625 55 M HN 0.813 nan 8.290 nan 0.000 0.463 56 V N 0.196 120.133 119.914 0.039 0.000 3.562 56 V HA 0.437 4.557 4.120 -0.001 0.000 0.270 56 V C 0.080 176.121 176.094 -0.089 0.000 1.418 56 V CA 0.151 62.470 62.300 0.032 0.000 1.033 56 V CB 0.348 32.225 31.823 0.091 0.000 0.820 56 V HN 0.802 nan 8.190 nan 0.000 0.441 57 K N 0.129 120.402 120.400 -0.211 0.000 2.572 57 K HA 0.648 4.968 4.320 -0.001 0.000 0.263 57 K C -1.144 175.238 176.600 -0.364 0.000 0.932 57 K CA 0.386 56.365 56.287 -0.513 0.000 0.838 57 K CB 2.078 33.864 32.500 -1.191 0.000 1.366 57 K HN 0.221 nan 8.250 nan 0.000 0.425 58 T N 2.705 117.005 114.554 -0.424 0.000 2.900 58 T HA 0.496 4.846 4.350 -0.001 0.000 0.295 58 T C -0.811 173.579 174.700 -0.516 0.000 1.044 58 T CA -0.302 61.635 62.100 -0.271 0.000 0.995 58 T CB 0.488 69.304 68.868 -0.087 0.000 1.072 58 T HN 0.488 nan 8.240 nan 0.000 0.473 59 Y N 2.278 122.475 120.300 -0.173 0.000 2.555 59 Y HA 0.421 4.971 4.550 -0.001 0.000 0.259 59 Y C -0.250 175.168 175.900 -0.802 0.000 1.179 59 Y CA -0.526 57.315 58.100 -0.432 0.000 1.230 59 Y CB 0.235 38.415 38.460 -0.467 0.000 1.146 59 Y HN 0.540 nan 8.280 nan 0.000 0.526 60 Y N -3.423 116.801 120.300 -0.127 0.000 2.773 60 Y HA 0.227 4.777 4.550 -0.001 0.000 0.323 60 Y C 0.664 176.416 175.900 -0.246 0.000 1.183 60 Y CA -1.749 56.193 58.100 -0.263 0.000 1.144 60 Y CB 0.192 38.582 38.460 -0.117 0.000 1.340 60 Y HN -0.138 nan 8.280 nan 0.000 0.531 61 Y N -0.797 119.601 120.300 0.163 0.000 2.274 61 Y HA -0.059 4.490 4.550 -0.001 0.000 0.290 61 Y C 1.351 177.275 175.900 0.041 0.000 1.145 61 Y CA 1.282 59.423 58.100 0.068 0.000 1.203 61 Y CB -0.056 38.441 38.460 0.062 0.000 0.984 61 Y HN 0.276 nan 8.280 nan 0.000 0.533 62 S N -1.023 114.798 115.700 0.202 0.000 2.599 62 S HA 0.325 4.795 4.470 -0.001 0.000 0.294 62 S C 0.835 175.476 174.600 0.069 0.000 1.094 62 S CA -0.303 57.960 58.200 0.105 0.000 0.931 62 S CB 1.215 64.472 63.200 0.095 0.000 1.093 62 S HN 0.191 nan 8.310 nan 0.000 0.488 63 S N 1.837 117.554 115.700 0.029 0.000 2.558 63 S HA 0.134 4.604 4.470 -0.001 0.000 0.217 63 S C 0.750 175.356 174.600 0.010 0.000 0.975 63 S CA -0.207 57.999 58.200 0.011 0.000 0.912 63 S CB -0.273 62.920 63.200 -0.013 0.000 0.776 63 S HN 0.697 nan 8.310 nan 0.000 0.526 64 R N 2.226 122.733 120.500 0.012 0.000 2.522 64 R HA 0.018 4.358 4.340 -0.001 0.000 0.284 64 R C -0.903 175.386 176.300 -0.018 0.000 1.032 64 R CA -0.044 56.056 56.100 0.001 0.000 1.049 64 R CB 0.076 30.379 30.300 0.005 0.000 0.956 64 R HN 0.074 nan 8.270 nan 0.000 0.422 65 D N 3.615 123.993 120.400 -0.035 0.000 2.383 65 D HA 0.072 4.712 4.640 -0.001 0.000 0.245 65 D C 0.678 176.923 176.300 -0.092 0.000 1.263 65 D CA 0.124 54.080 54.000 -0.073 0.000 0.936 65 D CB 0.752 41.497 40.800 -0.093 0.000 1.053 65 D HN 0.716 nan 8.370 nan 0.000 0.507 66 G N 3.512 112.262 108.800 -0.084 0.000 3.088 66 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.212 66 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.212 66 G C 1.120 175.966 174.900 -0.089 0.000 1.173 66 G CA -0.249 44.809 45.100 -0.071 0.000 0.779 66 G HN 0.498 nan 8.290 nan 0.000 0.540 67 N N -0.222 118.391 118.700 -0.146 0.000 2.646 67 N HA 0.146 4.885 4.740 -0.001 0.000 0.214 67 N C 1.728 177.002 175.510 -0.394 0.000 1.042 67 N CA 1.503 54.462 53.050 -0.151 0.000 0.925 67 N CB 0.583 39.000 38.487 -0.116 0.000 1.383 67 N HN 0.282 nan 8.380 nan 0.000 0.439 68 G N 0.458 108.857 108.800 -0.668 0.000 2.352 68 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.204 68 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.204 68 G C 0.913 175.142 174.900 -1.118 0.000 1.004 68 G CA 0.447 44.600 45.100 -1.578 0.000 0.648 68 G HN 0.539 nan 8.290 nan 0.000 0.491 69 H N 1.465 120.182 119.070 -0.589 0.000 2.319 69 H HA -0.080 4.476 4.556 -0.001 0.000 0.299 69 H C 2.683 177.975 175.328 -0.061 0.000 1.092 69 H CA 2.784 58.737 56.048 -0.158 0.000 1.302 69 H CB -0.554 29.181 29.762 -0.045 0.000 1.373 69 H HN 0.453 nan 8.280 nan 0.000 0.497 70 G N -0.757 108.058 108.800 0.025 0.000 2.408 70 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 70 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 70 G C 1.806 176.695 174.900 -0.019 0.000 1.150 70 G CA 1.073 46.187 45.100 0.023 0.000 0.776 70 G HN 0.404 nan 8.290 nan 0.000 0.542 71 T N -0.315 114.206 114.554 -0.055 0.000 2.821 71 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 71 T C 2.012 176.773 174.700 0.102 0.000 1.046 71 T CA 1.140 63.268 62.100 0.046 0.000 1.139 71 T CB -0.345 68.520 68.868 -0.006 0.000 0.871 71 T HN 0.375 nan 8.240 nan 0.000 0.454 72 H N 0.280 119.328 119.070 -0.037 0.000 2.321 72 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 72 H C 2.373 177.679 175.328 -0.037 0.000 1.087 72 H CA 1.629 57.696 56.048 0.033 0.000 1.319 72 H CB -0.463 29.407 29.762 0.181 0.000 1.379 72 H HN 0.344 nan 8.280 nan 0.000 0.501 73 C N 0.929 120.255 119.300 0.042 0.000 2.429 73 C HA -0.063 4.397 4.460 -0.001 0.000 0.277 73 C C 3.224 178.195 174.990 -0.031 0.000 1.262 73 C CA 0.938 59.944 59.018 -0.021 0.000 1.733 73 C CB -1.236 26.471 27.740 -0.055 0.000 2.010 73 C HN 0.692 nan 8.230 nan 0.000 0.483 74 A N 0.796 123.618 122.820 0.003 0.000 1.933 74 A HA 0.034 4.354 4.320 -0.001 0.000 0.218 74 A C 2.387 180.058 177.584 0.145 0.000 1.175 74 A CA 2.074 54.116 52.037 0.007 0.000 0.628 74 A CB -1.138 17.793 19.000 -0.117 0.000 0.814 74 A HN 0.569 nan 8.150 nan 0.000 0.444 75 G N -1.390 107.511 108.800 0.168 0.000 2.408 75 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.217 75 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.217 75 G C 1.512 176.359 174.900 -0.088 0.000 1.150 75 G CA 1.543 46.673 45.100 0.050 0.000 0.776 75 G HN 0.432 nan 8.290 nan 0.000 0.542 76 T N 0.720 115.160 114.554 -0.189 0.000 2.904 76 T HA -0.041 4.309 4.350 -0.001 0.000 0.267 76 T C 2.566 177.102 174.700 -0.274 0.000 1.059 76 T CA 0.951 62.861 62.100 -0.316 0.000 1.137 76 T CB -0.042 68.581 68.868 -0.409 0.000 0.879 76 T HN 0.079 nan 8.240 nan 0.000 0.467 77 V N 0.672 120.494 119.914 -0.154 0.000 2.270 77 V HA 0.055 4.175 4.120 -0.001 0.000 0.245 77 V C 2.261 178.301 176.094 -0.090 0.000 1.043 77 V CA 1.965 64.199 62.300 -0.111 0.000 1.014 77 V CB -0.562 31.222 31.823 -0.065 0.000 0.645 77 V HN 0.599 nan 8.190 nan 0.000 0.447 78 G N -0.673 108.105 108.800 -0.037 0.000 4.750 78 G HA2 0.188 4.147 3.960 -0.001 0.000 0.266 78 G HA3 0.188 4.147 3.960 -0.001 0.000 0.266 78 G C 0.255 175.186 174.900 0.052 0.000 1.000 78 G CA 0.584 45.677 45.100 -0.011 0.000 0.776 78 G HN 0.535 nan 8.290 nan 0.000 0.357 79 S N -0.386 115.337 115.700 0.039 0.000 2.600 79 S HA 0.327 4.796 4.470 -0.001 0.000 0.265 79 S C 1.496 176.016 174.600 -0.132 0.000 1.325 79 S CA -0.190 57.967 58.200 -0.072 0.000 1.002 79 S CB 2.088 65.141 63.200 -0.246 0.000 0.921 79 S HN 0.298 nan 8.310 nan 0.000 0.554 80 R N 0.422 120.824 120.500 -0.163 0.000 2.082 80 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 80 R C 1.852 177.995 176.300 -0.262 0.000 1.136 80 R CA 2.220 58.220 56.100 -0.167 0.000 0.935 80 R CB -1.172 29.046 30.300 -0.136 0.000 0.842 80 R HN 0.838 nan 8.270 nan 0.000 0.430 81 T N -0.633 113.651 114.554 -0.451 0.000 2.937 81 T HA -0.016 4.334 4.350 -0.001 0.000 0.260 81 T C 0.893 175.130 174.700 -0.772 0.000 1.051 81 T CA 1.004 62.680 62.100 -0.706 0.000 1.141 81 T CB -0.053 68.119 68.868 -1.161 0.000 0.879 81 T HN 0.381 nan 8.240 nan 0.000 0.459 82 Y N 0.852 121.034 120.300 -0.196 0.000 2.467 82 Y HA 0.498 5.048 4.550 -0.001 0.000 0.250 82 Y C 1.425 177.152 175.900 -0.288 0.000 1.155 82 Y CA -1.036 56.920 58.100 -0.240 0.000 1.249 82 Y CB 0.419 38.713 38.460 -0.276 0.000 1.146 82 Y HN 0.122 nan 8.280 nan 0.000 0.524 83 G N -0.333 108.355 108.800 -0.188 0.000 2.389 83 G HA2 0.394 4.354 3.960 -0.001 0.000 0.328 83 G HA3 0.394 4.354 3.960 -0.001 0.000 0.328 83 G C 0.527 175.280 174.900 -0.245 0.000 1.133 83 G CA -0.383 44.594 45.100 -0.204 0.000 0.891 83 G HN 0.007 nan 8.290 nan 0.000 0.485 84 V N 1.469 121.227 119.914 -0.261 0.000 2.379 84 V HA 0.058 4.177 4.120 -0.001 0.000 0.245 84 V C 1.938 177.962 176.094 -0.116 0.000 1.044 84 V CA 2.063 64.225 62.300 -0.230 0.000 1.036 84 V CB -0.335 31.366 31.823 -0.202 0.000 0.664 84 V HN 0.821 nan 8.190 nan 0.000 0.453 85 A N -0.326 122.444 122.820 -0.082 0.000 2.801 85 A HA 0.401 4.720 4.320 -0.001 0.000 0.344 85 A C 0.897 178.455 177.584 -0.043 0.000 1.322 85 A CA -0.444 51.589 52.037 -0.007 0.000 0.913 85 A CB 0.110 19.135 19.000 0.041 0.000 1.140 85 A HN 0.390 nan 8.150 nan 0.000 0.487 86 K N 0.515 120.864 120.400 -0.085 0.000 2.504 86 K HA -0.009 4.311 4.320 -0.001 0.000 0.195 86 K C 0.662 177.244 176.600 -0.030 0.000 1.036 86 K CA 0.895 57.133 56.287 -0.082 0.000 0.984 86 K CB 0.152 32.568 32.500 -0.139 0.000 0.788 86 K HN 0.545 nan 8.250 nan 0.000 0.488 87 K N 0.222 120.616 120.400 -0.010 0.000 2.438 87 K HA 0.074 4.393 4.320 -0.001 0.000 0.205 87 K C 0.240 176.820 176.600 -0.033 0.000 1.033 87 K CA -0.095 56.186 56.287 -0.010 0.000 1.089 87 K CB 1.198 33.702 32.500 0.008 0.000 0.857 87 K HN -0.071 nan 8.250 nan 0.000 0.522 88 T N 0.905 115.431 114.554 -0.046 0.000 2.766 88 T HA 0.009 4.358 4.350 -0.001 0.000 0.295 88 T C -0.262 174.347 174.700 -0.151 0.000 1.024 88 T CA -0.126 61.922 62.100 -0.087 0.000 1.018 88 T CB 0.841 69.661 68.868 -0.080 0.000 1.002 88 T HN 0.053 nan 8.240 nan 0.000 0.532 89 Q N 2.114 121.766 119.800 -0.247 0.000 2.256 89 Q HA 0.525 4.864 4.340 -0.001 0.000 0.254 89 Q C -1.416 174.216 176.000 -0.614 0.000 0.916 89 Q CA -0.170 55.375 55.803 -0.430 0.000 0.932 89 Q CB 0.597 29.012 28.738 -0.538 0.000 1.207 89 Q HN 0.584 nan 8.270 nan 0.000 0.426 90 L N 5.030 125.898 121.223 -0.592 0.000 2.307 90 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 90 L C -0.842 175.671 176.870 -0.596 0.000 1.023 90 L CA -0.534 53.981 54.840 -0.542 0.000 0.810 90 L CB 0.988 42.800 42.059 -0.412 0.000 1.231 90 L HN 0.671 nan 8.230 nan 0.000 0.423 91 F N 0.756 120.522 119.950 -0.307 0.000 2.493 91 F HA 0.551 5.077 4.527 -0.001 0.000 0.329 91 F C 0.803 176.526 175.800 -0.128 0.000 1.126 91 F CA -0.911 56.912 58.000 -0.295 0.000 0.937 91 F CB 2.013 40.634 39.000 -0.632 0.000 1.146 91 F HN 0.445 nan 8.300 nan 0.000 0.442 92 G N 2.132 111.000 108.800 0.113 0.000 2.332 92 G HA2 0.549 4.509 3.960 -0.001 0.000 0.310 92 G HA3 0.549 4.509 3.960 -0.001 0.000 0.310 92 G C -1.332 173.648 174.900 0.132 0.000 1.123 92 G CA -0.499 44.650 45.100 0.082 0.000 0.873 92 G HN 0.457 nan 8.290 nan 0.000 0.460 93 V N 2.816 122.827 119.914 0.162 0.000 2.380 93 V HA 0.308 4.428 4.120 -0.001 0.000 0.286 93 V C 0.180 176.364 176.094 0.149 0.000 1.015 93 V CA -0.993 61.397 62.300 0.150 0.000 0.834 93 V CB 1.480 33.455 31.823 0.253 0.000 1.009 93 V HN 0.789 nan 8.190 nan 0.000 0.428 94 K N 3.877 124.356 120.400 0.132 0.000 2.183 94 K HA 0.307 4.627 4.320 -0.001 0.000 0.272 94 K C 0.749 177.569 176.600 0.367 0.000 1.113 94 K CA -0.179 56.221 56.287 0.188 0.000 0.949 94 K CB 0.928 33.514 32.500 0.142 0.000 1.365 94 K HN 0.672 nan 8.250 nan 0.000 0.420 95 V N 2.339 122.432 119.914 0.297 0.000 3.644 95 V HA 0.262 4.382 4.120 -0.001 0.000 0.267 95 V C 0.236 176.529 176.094 0.332 0.000 1.277 95 V CA -0.138 62.325 62.300 0.272 0.000 1.096 95 V CB -0.298 31.562 31.823 0.062 0.000 0.828 95 V HN 0.426 nan 8.190 nan 0.000 0.446 96 L N 2.474 123.807 121.223 0.183 0.000 2.334 96 L HA 0.577 4.916 4.340 -0.001 0.000 0.276 96 L C -0.062 176.592 176.870 -0.361 0.000 1.014 96 L CA -0.831 54.003 54.840 -0.010 0.000 0.815 96 L CB 1.621 43.653 42.059 -0.046 0.000 1.268 96 L HN 0.299 nan 8.230 nan 0.000 0.428 97 D N -0.087 119.979 120.400 -0.556 0.000 2.393 97 D HA -0.023 4.617 4.640 -0.001 0.000 0.246 97 D C 0.246 176.325 176.300 -0.368 0.000 1.275 97 D CA -0.354 53.174 54.000 -0.788 0.000 0.979 97 D CB 0.641 41.117 40.800 -0.539 0.000 1.101 97 D HN 0.375 nan 8.370 nan 0.000 0.505 98 D N -1.252 118.985 120.400 -0.271 0.000 2.363 98 D HA -0.036 4.604 4.640 -0.001 0.000 0.226 98 D C 0.403 176.643 176.300 -0.099 0.000 1.020 98 D CA 0.265 54.175 54.000 -0.151 0.000 0.892 98 D CB -0.162 40.579 40.800 -0.098 0.000 0.900 98 D HN 0.303 nan 8.370 nan 0.000 0.531 99 N N -0.137 118.502 118.700 -0.102 0.000 2.280 99 N HA 0.075 4.815 4.740 -0.001 0.000 0.192 99 N C 1.293 176.750 175.510 -0.088 0.000 1.109 99 N CA 0.521 53.530 53.050 -0.068 0.000 0.855 99 N CB 1.147 39.604 38.487 -0.050 0.000 0.974 99 N HN 0.170 nan 8.380 nan 0.000 0.482 100 G N 0.858 109.580 108.800 -0.131 0.000 2.143 100 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.249 100 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.249 100 G C 0.101 174.907 174.900 -0.155 0.000 0.981 100 G CA 0.580 45.574 45.100 -0.177 0.000 0.665 100 G HN 0.521 nan 8.290 nan 0.000 0.528 101 S N -0.881 114.752 115.700 -0.113 0.000 2.638 101 S HA 0.939 5.408 4.470 -0.001 0.000 0.298 101 S C 0.104 174.685 174.600 -0.031 0.000 1.111 101 S CA 0.171 58.327 58.200 -0.072 0.000 1.027 101 S CB 2.832 65.998 63.200 -0.056 0.000 1.064 101 S HN 1.882 nan 8.310 nan 0.000 0.525 102 G N 0.671 109.471 108.800 -0.000 0.000 2.720 102 G HA2 0.513 4.472 3.960 -0.001 0.000 0.295 102 G HA3 0.513 4.472 3.960 -0.001 0.000 0.295 102 G C -1.694 173.215 174.900 0.014 0.000 1.437 102 G CA -0.785 44.355 45.100 0.066 0.000 0.886 102 G HN 0.563 nan 8.290 nan 0.000 0.509 103 Q N 0.188 120.000 119.800 0.020 0.000 2.340 103 Q HA 0.222 4.562 4.340 -0.001 0.000 0.249 103 Q C 0.662 176.697 176.000 0.059 0.000 0.957 103 Q CA -0.621 55.170 55.803 -0.020 0.000 0.882 103 Q CB 0.872 29.597 28.738 -0.020 0.000 1.235 103 Q HN 0.595 nan 8.270 nan 0.000 0.439 104 Y N 0.846 121.115 120.300 -0.051 0.000 2.207 104 Y HA -0.254 4.296 4.550 -0.001 0.000 0.287 104 Y C 2.339 178.183 175.900 -0.094 0.000 1.156 104 Y CA 1.583 59.642 58.100 -0.068 0.000 1.182 104 Y CB -0.849 37.575 38.460 -0.061 0.000 0.979 104 Y HN 0.658 nan 8.280 nan 0.000 0.521 105 S N -1.640 114.096 115.700 0.060 0.000 2.400 105 S HA -0.182 4.287 4.470 -0.001 0.000 0.232 105 S C 1.963 176.488 174.600 -0.125 0.000 1.025 105 S CA 1.712 59.892 58.200 -0.033 0.000 0.993 105 S CB -1.002 62.175 63.200 -0.038 0.000 0.808 105 S HN 0.420 nan 8.310 nan 0.000 0.478 106 T N 2.542 117.000 114.554 -0.160 0.000 2.812 106 T HA 0.202 4.552 4.350 -0.001 0.000 0.264 106 T C 1.749 176.220 174.700 -0.382 0.000 1.042 106 T CA 1.260 63.144 62.100 -0.361 0.000 1.140 106 T CB -0.426 68.270 68.868 -0.288 0.000 0.870 106 T HN 0.378 nan 8.240 nan 0.000 0.445 107 I N 0.623 121.100 120.570 -0.155 0.000 2.226 107 I HA -0.116 4.054 4.170 -0.001 0.000 0.245 107 I C 2.178 178.220 176.117 -0.125 0.000 1.100 107 I CA 1.166 62.408 61.300 -0.097 0.000 1.374 107 I CB -0.376 37.639 38.000 0.026 0.000 1.057 107 I HN 0.203 nan 8.210 nan 0.000 0.413 108 I N 0.793 121.287 120.570 -0.126 0.000 2.163 108 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 108 I C 2.795 178.844 176.117 -0.113 0.000 1.085 108 I CA 1.556 62.786 61.300 -0.117 0.000 1.347 108 I CB -0.510 37.425 38.000 -0.108 0.000 1.044 108 I HN 0.192 nan 8.210 nan 0.000 0.408 109 A N 0.781 123.493 122.820 -0.181 0.000 1.940 109 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 109 A C 2.426 179.978 177.584 -0.053 0.000 1.176 109 A CA 1.951 53.902 52.037 -0.143 0.000 0.631 109 A CB -1.447 17.392 19.000 -0.268 0.000 0.814 109 A HN 0.490 nan 8.150 nan 0.000 0.446 110 G N -0.804 107.880 108.800 -0.193 0.000 2.408 110 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 110 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 110 G C 1.628 176.607 174.900 0.132 0.000 1.150 110 G CA 1.091 46.243 45.100 0.087 0.000 0.776 110 G HN 0.470 nan 8.290 nan 0.000 0.542 111 M N 0.868 120.483 119.600 0.026 0.000 2.086 111 M HA -0.056 4.424 4.480 -0.001 0.000 0.261 111 M C 2.132 178.428 176.300 -0.008 0.000 1.067 111 M CA 1.527 56.826 55.300 -0.001 0.000 1.116 111 M CB -0.409 32.170 32.600 -0.036 0.000 1.348 111 M HN 0.102 nan 8.290 nan 0.000 0.407 112 D N 0.214 120.619 120.400 0.008 0.000 2.144 112 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 112 D C 1.705 178.012 176.300 0.012 0.000 0.984 112 D CA 1.193 55.192 54.000 -0.002 0.000 0.834 112 D CB -0.619 40.185 40.800 0.006 0.000 0.955 112 D HN 0.326 nan 8.370 nan 0.000 0.465 113 F N 1.888 121.825 119.950 -0.022 0.000 2.095 113 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 113 F C 2.223 177.953 175.800 -0.116 0.000 1.104 113 F CA 1.262 59.251 58.000 -0.019 0.000 1.232 113 F CB -0.203 38.843 39.000 0.077 0.000 0.987 113 F HN -0.218 nan 8.300 nan 0.000 0.475 114 V N 0.759 120.553 119.914 -0.199 0.000 2.343 114 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 114 V C 2.774 178.563 176.094 -0.508 0.000 1.051 114 V CA 1.769 63.725 62.300 -0.573 0.000 1.036 114 V CB -1.638 29.849 31.823 -0.559 0.000 0.654 114 V HN 0.533 nan 8.190 nan 0.000 0.451 115 A N -0.787 121.856 122.820 -0.296 0.000 1.940 115 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 115 A C 2.549 180.000 177.584 -0.222 0.000 1.176 115 A CA 2.439 54.348 52.037 -0.213 0.000 0.631 115 A CB -0.620 18.302 19.000 -0.131 0.000 0.814 115 A HN 0.501 nan 8.150 nan 0.000 0.446 116 S N -0.874 114.661 115.700 -0.275 0.000 2.371 116 S HA -0.128 4.342 4.470 -0.001 0.000 0.221 116 S C 1.812 176.212 174.600 -0.333 0.000 1.036 116 S CA 1.347 59.389 58.200 -0.262 0.000 0.965 116 S CB -0.384 62.674 63.200 -0.237 0.000 0.845 116 S HN 0.613 nan 8.310 nan 0.000 0.475 117 D N 1.357 121.415 120.400 -0.569 0.000 2.178 117 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 117 D C 2.003 178.148 176.300 -0.257 0.000 0.980 117 D CA 1.476 55.151 54.000 -0.543 0.000 0.842 117 D CB -0.183 40.045 40.800 -0.954 0.000 0.948 117 D HN 0.675 nan 8.370 nan 0.000 0.472 118 K N -0.248 120.028 120.400 -0.208 0.000 2.280 118 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 118 K C 1.240 177.822 176.600 -0.029 0.000 1.047 118 K CA 1.084 57.364 56.287 -0.012 0.000 0.942 118 K CB -0.176 32.321 32.500 -0.005 0.000 0.739 118 K HN 0.048 nan 8.250 nan 0.000 0.457 119 N N 1.985 120.634 118.700 -0.084 0.000 2.550 119 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 119 N C 0.192 175.669 175.510 -0.055 0.000 1.110 119 N CA 0.963 53.976 53.050 -0.060 0.000 0.912 119 N CB -0.149 38.294 38.487 -0.073 0.000 0.968 119 N HN 0.609 nan 8.380 nan 0.000 0.448 120 N N 0.047 118.705 118.700 -0.070 0.000 2.235 120 N HA 0.078 4.817 4.740 -0.001 0.000 0.231 120 N C -0.408 175.073 175.510 -0.048 0.000 1.177 120 N CA -0.218 52.796 53.050 -0.061 0.000 0.874 120 N CB 0.884 39.325 38.487 -0.076 0.000 1.097 120 N HN -0.089 nan 8.380 nan 0.000 0.518 121 R N 0.964 121.451 120.500 -0.023 0.000 2.740 121 R HA 0.271 4.611 4.340 -0.001 0.000 0.282 121 R C -0.935 175.404 176.300 0.064 0.000 0.969 121 R CA -0.738 55.376 56.100 0.023 0.000 0.918 121 R CB 1.076 31.393 30.300 0.028 0.000 1.175 121 R HN 0.003 nan 8.270 nan 0.000 0.464 122 N N 0.949 119.698 118.700 0.080 0.000 2.439 122 N HA 0.121 4.860 4.740 -0.001 0.000 0.243 122 N C -1.141 174.418 175.510 0.082 0.000 1.088 122 N CA -0.143 52.946 53.050 0.065 0.000 0.940 122 N CB 0.235 38.750 38.487 0.046 0.000 1.180 122 N HN 0.451 nan 8.380 nan 0.000 0.505 123 c N 6.290 124.935 118.600 0.075 0.000 3.414 123 c HA 0.322 4.892 4.570 -0.001 0.000 0.208 123 c C -1.007 173.106 174.090 0.038 0.000 1.422 123 c CA -0.943 55.427 56.329 0.069 0.000 1.437 123 c CB 0.722 43.302 42.510 0.117 0.000 1.850 123 c HN 0.634 nan 8.230 nan 0.000 0.481 124 P HA -0.120 nan 4.420 nan 0.000 0.220 124 P C 1.151 178.451 177.300 0.000 0.000 1.148 124 P CA 1.416 64.521 63.100 0.009 0.000 0.803 124 P CB 0.238 31.939 31.700 0.002 0.000 0.782 125 K N -0.457 119.941 120.400 -0.003 0.000 2.404 125 K HA 0.323 4.643 4.320 -0.001 0.000 0.194 125 K C 1.277 177.875 176.600 -0.004 0.000 1.023 125 K CA 0.503 56.782 56.287 -0.014 0.000 1.094 125 K CB 0.214 32.698 32.500 -0.028 0.000 0.841 125 K HN 0.256 nan 8.250 nan 0.000 0.523 126 G N 0.157 108.966 108.800 0.016 0.000 2.462 126 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.685 126 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.685 126 G C -1.348 173.588 174.900 0.060 0.000 1.295 126 G CA -0.824 44.296 45.100 0.032 0.000 0.941 126 G HN -0.083 nan 8.290 nan 0.000 0.554 127 V N -0.475 119.487 119.914 0.081 0.000 2.656 127 V HA 0.775 4.894 4.120 -0.001 0.000 0.307 127 V C 0.199 176.366 176.094 0.121 0.000 1.051 127 V CA -0.735 61.649 62.300 0.141 0.000 0.893 127 V CB 1.694 33.629 31.823 0.186 0.000 0.999 127 V HN 1.104 nan 8.190 nan 0.000 0.426 128 V N 2.307 122.312 119.914 0.152 0.000 2.823 128 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 128 V C -0.015 176.190 176.094 0.184 0.000 1.072 128 V CA -0.616 61.759 62.300 0.126 0.000 0.937 128 V CB 2.035 33.911 31.823 0.087 0.000 1.013 128 V HN 1.070 nan 8.190 nan 0.000 0.430 129 A N 1.903 124.804 122.820 0.134 0.000 2.356 129 A HA 0.807 5.127 4.320 -0.001 0.000 0.310 129 A C -0.495 177.151 177.584 0.103 0.000 1.075 129 A CA -0.499 51.626 52.037 0.147 0.000 0.746 129 A CB 1.852 20.908 19.000 0.093 0.000 1.221 129 A HN 0.725 nan 8.150 nan 0.000 0.443 130 S N 1.437 117.202 115.700 0.107 0.000 2.456 130 S HA 0.609 5.078 4.470 -0.001 0.000 0.316 130 S C -1.248 173.404 174.600 0.086 0.000 1.089 130 S CA -0.407 57.841 58.200 0.080 0.000 1.101 130 S CB -0.031 63.206 63.200 0.062 0.000 0.995 130 S HN 0.514 nan 8.310 nan 0.000 0.468 131 L N 4.787 126.056 121.223 0.076 0.000 2.408 131 L HA 0.417 4.756 4.340 -0.001 0.000 0.257 131 L C 0.286 177.210 176.870 0.090 0.000 1.053 131 L CA 0.106 54.994 54.840 0.080 0.000 0.922 131 L CB 1.109 43.202 42.059 0.057 0.000 1.261 131 L HN 0.515 nan 8.230 nan 0.000 0.458 132 S N 4.172 119.945 115.700 0.122 0.000 4.120 132 S HA 0.617 5.087 4.470 -0.001 0.000 0.196 132 S C -0.177 174.539 174.600 0.194 0.000 1.447 132 S CA -0.388 57.910 58.200 0.163 0.000 0.939 132 S CB -0.590 62.723 63.200 0.187 0.000 1.496 132 S HN 0.416 nan 8.310 nan 0.000 0.460 133 L N -1.992 119.304 121.223 0.120 0.000 2.892 133 L HA 1.064 5.404 4.340 -0.001 0.000 0.269 133 L C -0.327 176.603 176.870 0.099 0.000 1.058 133 L CA -0.753 54.143 54.840 0.094 0.000 0.923 133 L CB 0.544 42.655 42.059 0.088 0.000 1.518 133 L HN 0.301 nan 8.230 nan 0.000 0.402 134 G N -2.170 106.707 108.800 0.129 0.000 2.339 134 G HA2 0.580 4.540 3.960 -0.001 0.000 0.381 134 G HA3 0.580 4.540 3.960 -0.001 0.000 0.381 134 G C -0.788 174.255 174.900 0.240 0.000 1.400 134 G CA 0.155 45.379 45.100 0.207 0.000 1.002 134 G HN 1.662 nan 8.290 nan 0.000 0.633 135 G N -1.245 107.773 108.800 0.362 0.000 3.107 135 G HA2 0.919 4.878 3.960 -0.001 0.000 0.233 135 G HA3 0.919 4.878 3.960 -0.001 0.000 0.233 135 G C 0.581 175.711 174.900 0.384 0.000 1.168 135 G CA 0.514 45.801 45.100 0.312 0.000 0.801 135 G HN 1.822 nan 8.290 nan 0.000 0.605 136 G N -1.530 107.406 108.800 0.226 0.000 2.651 136 G HA2 0.405 4.365 3.960 -0.001 0.000 0.260 136 G HA3 0.405 4.365 3.960 -0.001 0.000 0.260 136 G C -0.504 174.483 174.900 0.145 0.000 1.216 136 G CA -0.316 44.812 45.100 0.047 0.000 0.913 136 G HN 0.630 nan 8.290 nan 0.000 0.535 137 Y N 0.185 120.447 120.300 -0.064 0.000 2.712 137 Y HA 0.324 4.874 4.550 -0.001 0.000 0.333 137 Y C 0.605 176.522 175.900 0.027 0.000 1.225 137 Y CA 1.037 59.119 58.100 -0.031 0.000 1.499 137 Y CB 0.643 39.060 38.460 -0.072 0.000 1.288 137 Y HN 0.466 nan 8.280 nan 0.000 0.575 138 S N 3.705 118.958 115.700 -0.744 0.000 2.720 138 S HA 0.235 4.705 4.470 -0.001 0.000 0.278 138 S C 0.409 174.545 174.600 -0.773 0.000 1.172 138 S CA -0.215 57.653 58.200 -0.554 0.000 1.019 138 S CB 0.559 63.545 63.200 -0.358 0.000 1.049 138 S HN 0.907 nan 8.310 nan 0.000 0.483 139 S N 3.722 119.099 115.700 -0.537 0.000 2.399 139 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 139 S C 1.979 176.443 174.600 -0.225 0.000 1.022 139 S CA 1.616 59.634 58.200 -0.303 0.000 0.983 139 S CB -0.870 62.307 63.200 -0.038 0.000 0.803 139 S HN 1.077 nan 8.310 nan 0.000 0.480 140 S N 1.752 117.331 115.700 -0.201 0.000 2.368 140 S HA -0.014 4.455 4.470 -0.001 0.000 0.224 140 S C 1.856 176.323 174.600 -0.222 0.000 1.029 140 S CA 0.955 59.057 58.200 -0.163 0.000 0.988 140 S CB -1.037 62.093 63.200 -0.116 0.000 0.838 140 S HN 0.375 nan 8.310 nan 0.000 0.462 141 V N 3.238 122.942 119.914 -0.350 0.000 2.358 141 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 141 V C 2.492 178.416 176.094 -0.284 0.000 1.047 141 V CA 2.021 64.079 62.300 -0.403 0.000 1.035 141 V CB -1.129 30.253 31.823 -0.736 0.000 0.658 141 V HN 0.430 nan 8.190 nan 0.000 0.452 142 N N 0.264 118.788 118.700 -0.293 0.000 2.120 142 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 142 N C 2.107 177.541 175.510 -0.126 0.000 1.024 142 N CA 1.758 54.694 53.050 -0.191 0.000 0.852 142 N CB -0.505 37.868 38.487 -0.189 0.000 1.003 142 N HN 0.361 nan 8.380 nan 0.000 0.424 143 S N 0.470 116.096 115.700 -0.124 0.000 2.368 143 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 143 S C 2.032 176.585 174.600 -0.079 0.000 1.030 143 S CA 1.087 59.237 58.200 -0.083 0.000 0.999 143 S CB -0.348 62.807 63.200 -0.074 0.000 0.844 143 S HN 0.516 nan 8.310 nan 0.000 0.459 144 A N 1.513 124.273 122.820 -0.100 0.000 1.902 144 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 144 A C 2.349 179.888 177.584 -0.074 0.000 1.181 144 A CA 1.771 53.756 52.037 -0.087 0.000 0.623 144 A CB -1.066 17.871 19.000 -0.104 0.000 0.818 144 A HN 0.523 nan 8.150 nan 0.000 0.443 145 A N -0.211 122.561 122.820 -0.081 0.000 1.898 145 A HA 0.188 4.507 4.320 -0.001 0.000 0.216 145 A C 2.501 180.060 177.584 -0.042 0.000 1.181 145 A CA 2.001 54.004 52.037 -0.057 0.000 0.620 145 A CB -0.996 17.968 19.000 -0.060 0.000 0.819 145 A HN 1.061 nan 8.150 nan 0.000 0.442 146 A N -0.141 122.653 122.820 -0.043 0.000 1.902 146 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 146 A C 2.250 179.816 177.584 -0.030 0.000 1.181 146 A CA 1.535 53.554 52.037 -0.030 0.000 0.623 146 A CB -0.467 18.517 19.000 -0.027 0.000 0.818 146 A HN 0.556 nan 8.150 nan 0.000 0.443 147 R N -1.259 119.217 120.500 -0.039 0.000 2.073 147 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 147 R C 2.138 178.412 176.300 -0.042 0.000 1.134 147 R CA 1.452 57.528 56.100 -0.039 0.000 0.952 147 R CB -0.605 29.668 30.300 -0.044 0.000 0.850 147 R HN 0.488 nan 8.270 nan 0.000 0.433 148 L N 1.342 122.537 121.223 -0.047 0.000 2.017 148 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 148 L C 2.413 179.260 176.870 -0.039 0.000 1.073 148 L CA 1.854 56.662 54.840 -0.053 0.000 0.745 148 L CB -0.610 41.417 42.059 -0.054 0.000 0.894 148 L HN 0.064 nan 8.230 nan 0.000 0.432 149 Q N -0.298 119.487 119.800 -0.025 0.000 2.061 149 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 149 Q C 2.249 178.241 176.000 -0.013 0.000 0.984 149 Q CA 2.531 58.326 55.803 -0.012 0.000 0.846 149 Q CB -0.464 28.271 28.738 -0.005 0.000 0.902 149 Q HN 0.718 nan 8.270 nan 0.000 0.421 150 S N -0.264 115.426 115.700 -0.017 0.000 2.399 150 S HA -0.185 4.285 4.470 -0.001 0.000 0.231 150 S C 1.984 176.572 174.600 -0.020 0.000 1.022 150 S CA 1.168 59.358 58.200 -0.016 0.000 0.983 150 S CB -0.871 62.319 63.200 -0.017 0.000 0.803 150 S HN 0.544 nan 8.310 nan 0.000 0.480 151 S N 1.178 116.860 115.700 -0.030 0.000 2.507 151 S HA 0.305 4.775 4.470 -0.001 0.000 0.235 151 S C 1.465 176.046 174.600 -0.030 0.000 0.988 151 S CA 0.651 58.828 58.200 -0.038 0.000 0.944 151 S CB -0.642 62.523 63.200 -0.058 0.000 0.762 151 S HN 1.460 nan 8.310 nan 0.000 0.526 152 G N -0.453 108.335 108.800 -0.020 0.000 2.141 152 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.164 152 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.164 152 G C -0.281 174.620 174.900 0.001 0.000 1.009 152 G CA -0.233 44.862 45.100 -0.008 0.000 0.677 152 G HN 0.661 nan 8.290 nan 0.000 0.508 153 V N 2.103 122.016 119.914 -0.002 0.000 2.459 153 V HA 0.650 4.769 4.120 -0.001 0.000 0.295 153 V C 0.757 176.864 176.094 0.022 0.000 1.029 153 V CA -0.950 61.358 62.300 0.013 0.000 0.874 153 V CB 1.799 33.615 31.823 -0.012 0.000 0.985 153 V HN 0.408 nan 8.190 nan 0.000 0.438 154 M N 5.924 125.548 119.600 0.041 0.000 2.266 154 M HA 0.274 4.753 4.480 -0.001 0.000 0.340 154 M C -0.901 175.427 176.300 0.046 0.000 1.486 154 M CA 0.205 55.531 55.300 0.043 0.000 1.209 154 M CB 0.568 33.199 32.600 0.052 0.000 1.714 154 M HN 0.441 nan 8.290 nan 0.000 0.459 155 V N 5.744 125.679 119.914 0.034 0.000 2.406 155 V HA 0.559 4.679 4.120 -0.001 0.000 0.272 155 V C 0.360 176.476 176.094 0.036 0.000 1.043 155 V CA -0.736 61.584 62.300 0.032 0.000 0.915 155 V CB 0.756 32.588 31.823 0.015 0.000 0.988 155 V HN 0.893 nan 8.190 nan 0.000 0.466 156 A N 5.494 128.340 122.820 0.044 0.000 2.303 156 A HA 0.873 5.193 4.320 -0.001 0.000 0.320 156 A C -0.480 177.128 177.584 0.040 0.000 1.192 156 A CA -0.525 51.537 52.037 0.042 0.000 0.821 156 A CB 1.550 20.581 19.000 0.050 0.000 1.188 156 A HN 1.311 nan 8.150 nan 0.000 0.492 157 V N -0.119 119.813 119.914 0.030 0.000 2.914 157 V HA 0.925 5.045 4.120 -0.001 0.000 0.314 157 V C 0.240 176.350 176.094 0.027 0.000 1.084 157 V CA -0.535 61.784 62.300 0.032 0.000 0.963 157 V CB 1.271 33.107 31.823 0.022 0.000 1.025 157 V HN 1.707 nan 8.190 nan 0.000 0.432 158 A N 2.702 125.547 122.820 0.041 0.000 2.440 158 A HA 0.718 5.037 4.320 -0.001 0.000 0.251 158 A C 1.440 179.030 177.584 0.010 0.000 1.089 158 A CA 0.191 52.250 52.037 0.037 0.000 0.779 158 A CB 0.754 19.793 19.000 0.065 0.000 1.022 158 A HN 2.143 nan 8.150 nan 0.000 0.492 159 A N 2.124 124.931 122.820 -0.022 0.000 2.015 159 A HA 0.450 4.770 4.320 -0.001 0.000 0.219 159 A C 1.489 179.019 177.584 -0.090 0.000 1.163 159 A CA 1.573 53.577 52.037 -0.054 0.000 0.646 159 A CB -0.913 18.024 19.000 -0.106 0.000 0.806 159 A HN 2.848 nan 8.150 nan 0.000 0.448 160 G N -1.488 107.267 108.800 -0.075 0.000 2.619 160 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.686 160 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.686 160 G C -0.643 174.199 174.900 -0.097 0.000 1.256 160 G CA -0.195 44.803 45.100 -0.170 0.000 0.826 160 G HN 0.288 nan 8.290 nan 0.000 0.619 161 N N 0.258 118.904 118.700 -0.090 0.000 2.480 161 N HA 0.145 4.884 4.740 -0.001 0.000 0.281 161 N C 0.665 176.208 175.510 0.054 0.000 1.381 161 N CA -0.105 52.999 53.050 0.091 0.000 0.903 161 N CB 0.434 38.934 38.487 0.021 0.000 1.274 161 N HN 0.528 nan 8.380 nan 0.000 0.505 162 N N 0.601 119.260 118.700 -0.068 0.000 2.203 162 N HA 0.013 4.753 4.740 -0.001 0.000 0.207 162 N C -0.053 175.488 175.510 0.052 0.000 1.130 162 N CA -0.221 52.813 53.050 -0.026 0.000 0.861 162 N CB 0.189 38.603 38.487 -0.122 0.000 1.005 162 N HN -0.028 nan 8.380 nan 0.000 0.507 163 N N 0.304 119.057 118.700 0.088 0.000 2.714 163 N HA -0.248 4.492 4.740 -0.001 0.000 0.252 163 N C -1.231 174.401 175.510 0.203 0.000 1.014 163 N CA 0.790 53.953 53.050 0.188 0.000 0.735 163 N CB -1.092 37.512 38.487 0.195 0.000 0.924 163 N HN 0.465 nan 8.380 nan 0.000 0.540 164 A N -0.569 122.178 122.820 -0.121 0.000 2.564 164 A HA 0.507 4.827 4.320 -0.001 0.000 0.288 164 A C -0.928 176.163 177.584 -0.822 0.000 1.164 164 A CA -0.524 51.352 52.037 -0.268 0.000 0.712 164 A CB 1.027 20.061 19.000 0.058 0.000 1.303 164 A HN 0.257 nan 8.150 nan 0.000 0.418 165 D N 0.929 121.018 120.400 -0.517 0.000 2.371 165 D HA 0.334 4.974 4.640 -0.001 0.000 0.256 165 D C 1.287 177.558 176.300 -0.048 0.000 1.193 165 D CA 0.715 54.494 54.000 -0.368 0.000 0.881 165 D CB 1.483 42.250 40.800 -0.056 0.000 1.143 165 D HN 0.569 nan 8.370 nan 0.000 0.473 166 A N 5.087 127.876 122.820 -0.051 0.000 2.225 166 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 166 A C 2.046 179.740 177.584 0.183 0.000 1.164 166 A CA 0.981 53.091 52.037 0.121 0.000 0.710 166 A CB -0.369 18.642 19.000 0.020 0.000 0.780 166 A HN 0.776 nan 8.150 nan 0.000 0.473 167 R N -0.451 120.112 120.500 0.104 0.000 2.200 167 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 167 R C 0.165 176.506 176.300 0.068 0.000 1.127 167 R CA 1.581 57.727 56.100 0.077 0.000 0.989 167 R CB -0.455 29.859 30.300 0.024 0.000 0.869 167 R HN 0.330 nan 8.270 nan 0.000 0.459 168 N N -0.302 118.418 118.700 0.033 0.000 2.279 168 N HA 0.104 4.844 4.740 -0.001 0.000 0.226 168 N C -1.190 174.042 175.510 -0.464 0.000 1.126 168 N CA 0.199 53.135 53.050 -0.190 0.000 0.846 168 N CB 0.370 38.668 38.487 -0.314 0.000 1.050 168 N HN 0.217 nan 8.380 nan 0.000 0.502 169 Y N -0.781 119.601 120.300 0.137 0.000 2.545 169 Y HA 0.475 5.024 4.550 -0.001 0.000 0.348 169 Y C 0.092 176.042 175.900 0.084 0.000 1.002 169 Y CA -0.818 57.348 58.100 0.111 0.000 1.039 169 Y CB 1.910 40.406 38.460 0.061 0.000 1.271 169 Y HN -0.300 nan 8.280 nan 0.000 0.467 170 S N 2.443 118.248 115.700 0.175 0.000 2.536 170 S HA 0.333 4.803 4.470 -0.001 0.000 0.287 170 S C -2.432 172.167 174.600 -0.003 0.000 1.101 170 S CA -1.272 56.921 58.200 -0.012 0.000 0.950 170 S CB 2.153 65.201 63.200 -0.252 0.000 1.056 170 S HN 0.479 nan 8.310 nan 0.000 0.481 171 P HA 0.138 nan 4.420 nan 0.000 0.249 171 P C 0.996 178.294 177.300 -0.003 0.000 1.241 171 P CA 0.129 63.190 63.100 -0.066 0.000 0.781 171 P CB -0.137 31.520 31.700 -0.072 0.000 1.088 172 A N 1.869 124.717 122.820 0.047 0.000 1.927 172 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 172 A C 2.297 179.918 177.584 0.061 0.000 1.185 172 A CA 2.578 54.649 52.037 0.057 0.000 0.639 172 A CB -1.526 17.528 19.000 0.091 0.000 0.820 172 A HN 0.430 nan 8.150 nan 0.000 0.451 173 S N -0.563 115.193 115.700 0.095 0.000 2.603 173 S HA 0.092 4.561 4.470 -0.001 0.000 0.220 173 S C 0.541 175.193 174.600 0.087 0.000 0.967 173 S CA 0.509 58.779 58.200 0.117 0.000 0.920 173 S CB -0.206 63.123 63.200 0.215 0.000 0.773 173 S HN 0.501 nan 8.310 nan 0.000 0.529 174 E N 3.163 123.386 120.200 0.038 0.000 2.265 174 E HA 0.239 4.588 4.350 -0.001 0.000 0.272 174 E C -1.836 174.780 176.600 0.025 0.000 1.067 174 E CA -2.425 53.987 56.400 0.020 0.000 0.900 174 E CB 0.849 30.538 29.700 -0.017 0.000 1.017 174 E HN 0.102 nan 8.360 nan 0.000 0.431 175 P HA -0.138 nan 4.420 nan 0.000 0.217 175 P C 0.823 178.135 177.300 0.021 0.000 1.150 175 P CA 1.394 64.511 63.100 0.028 0.000 0.832 175 P CB 0.125 31.843 31.700 0.030 0.000 0.787 176 S N -1.604 114.106 115.700 0.015 0.000 2.603 176 S HA 0.074 4.544 4.470 -0.001 0.000 0.220 176 S C 0.926 175.533 174.600 0.013 0.000 0.967 176 S CA 0.037 58.245 58.200 0.013 0.000 0.920 176 S CB -1.423 61.782 63.200 0.008 0.000 0.773 176 S HN 0.068 nan 8.310 nan 0.000 0.529 177 V N -1.866 118.055 119.914 0.012 0.000 3.406 177 V HA 0.598 4.717 4.120 -0.001 0.000 0.305 177 V C 0.272 176.377 176.094 0.019 0.000 1.136 177 V CA -1.386 60.922 62.300 0.013 0.000 1.011 177 V CB 0.812 32.639 31.823 0.006 0.000 1.221 177 V HN 0.266 nan 8.190 nan 0.000 0.454 178 c N 1.586 120.199 118.600 0.021 0.000 2.203 178 c HA 0.664 5.234 4.570 -0.001 0.000 0.325 178 c C 0.568 174.663 174.090 0.008 0.000 1.156 178 c CA 0.028 56.370 56.329 0.022 0.000 1.597 178 c CB -1.014 41.518 42.510 0.036 0.000 2.148 178 c HN 0.988 nan 8.230 nan 0.000 0.472 179 T N 5.209 119.758 114.554 -0.008 0.000 2.744 179 T HA 0.413 4.763 4.350 -0.001 0.000 0.291 179 T C -0.202 174.450 174.700 -0.080 0.000 0.957 179 T CA -0.180 61.902 62.100 -0.029 0.000 1.002 179 T CB 0.904 69.757 68.868 -0.024 0.000 0.919 179 T HN 0.483 nan 8.240 nan 0.000 0.468 180 V N 3.470 123.333 119.914 -0.085 0.000 2.384 180 V HA 0.660 4.780 4.120 -0.001 0.000 0.287 180 V C 0.862 176.832 176.094 -0.207 0.000 1.020 180 V CA -0.814 61.409 62.300 -0.129 0.000 0.850 180 V CB 1.481 33.285 31.823 -0.032 0.000 0.987 180 V HN 0.996 nan 8.190 nan 0.000 0.436 181 G N 2.993 111.491 108.800 -0.505 0.000 2.522 181 G HA2 0.716 4.675 3.960 -0.001 0.000 0.304 181 G HA3 0.716 4.675 3.960 -0.001 0.000 0.304 181 G C -0.427 174.398 174.900 -0.125 0.000 1.210 181 G CA -0.163 44.594 45.100 -0.572 0.000 0.960 181 G HN 1.074 nan 8.290 nan 0.000 0.497 182 A N -0.244 122.691 122.820 0.190 0.000 2.350 182 A HA 0.819 5.139 4.320 -0.001 0.000 0.324 182 A C 0.229 178.014 177.584 0.335 0.000 1.118 182 A CA -0.106 52.098 52.037 0.277 0.000 0.783 182 A CB 1.457 20.609 19.000 0.252 0.000 1.236 182 A HN 1.622 nan 8.150 nan 0.000 0.457 183 S N 0.687 116.549 115.700 0.270 0.000 2.677 183 S HA 0.800 5.269 4.470 -0.001 0.000 0.304 183 S C -0.805 173.942 174.600 0.245 0.000 1.108 183 S CA -0.436 57.866 58.200 0.170 0.000 0.944 183 S CB 1.614 64.900 63.200 0.142 0.000 1.127 183 S HN 0.868 nan 8.310 nan 0.000 0.511 184 D N -1.001 119.462 120.400 0.105 0.000 2.506 184 D HA 0.330 4.970 4.640 -0.001 0.000 0.254 184 D C 1.040 177.046 176.300 -0.490 0.000 1.089 184 D CA -1.091 52.885 54.000 -0.039 0.000 1.050 184 D CB 0.627 41.393 40.800 -0.058 0.000 1.221 184 D HN 0.681 nan 8.370 nan 0.000 0.589 185 R N -1.024 118.762 120.500 -1.191 0.000 2.280 185 R HA -0.020 4.319 4.340 -0.001 0.000 0.207 185 R C 0.404 176.127 176.300 -0.962 0.000 1.043 185 R CA 0.821 55.902 56.100 -1.698 0.000 1.006 185 R CB -0.603 28.499 30.300 -1.996 0.000 0.885 185 R HN 0.436 nan 8.270 nan 0.000 0.467 186 Y N 1.239 121.319 120.300 -0.367 0.000 2.571 186 Y HA 0.184 4.734 4.550 -0.001 0.000 0.275 186 Y C -0.267 175.542 175.900 -0.152 0.000 1.179 186 Y CA -0.484 57.490 58.100 -0.210 0.000 1.242 186 Y CB 0.506 38.862 38.460 -0.173 0.000 1.126 186 Y HN 0.082 nan 8.280 nan 0.000 0.524 187 D N 0.564 120.924 120.400 -0.068 0.000 2.870 187 D HA -0.203 4.436 4.640 -0.001 0.000 0.228 187 D C -0.210 176.051 176.300 -0.065 0.000 1.147 187 D CA 0.592 54.564 54.000 -0.047 0.000 0.757 187 D CB -0.945 39.832 40.800 -0.038 0.000 1.091 187 D HN 0.421 nan 8.370 nan 0.000 0.429 188 R N 0.298 120.764 120.500 -0.057 0.000 2.457 188 R HA 0.414 4.754 4.340 -0.001 0.000 0.284 188 R C 0.844 177.070 176.300 -0.124 0.000 1.024 188 R CA -0.845 55.203 56.100 -0.087 0.000 1.025 188 R CB 1.379 31.643 30.300 -0.059 0.000 1.063 188 R HN 0.053 nan 8.270 nan 0.000 0.493 189 R N 1.477 121.868 120.500 -0.183 0.000 2.537 189 R HA -0.035 4.304 4.340 -0.001 0.000 0.281 189 R C -0.566 175.651 176.300 -0.138 0.000 0.988 189 R CA 0.358 56.354 56.100 -0.174 0.000 1.077 189 R CB 0.428 30.634 30.300 -0.157 0.000 0.932 189 R HN 0.567 nan 8.270 nan 0.000 0.409 190 S N 2.504 118.095 115.700 -0.181 0.000 2.558 190 S HA -0.087 4.383 4.470 -0.001 0.000 0.288 190 S C 1.355 175.653 174.600 -0.503 0.000 1.318 190 S CA -0.055 57.883 58.200 -0.438 0.000 1.056 190 S CB 1.536 64.205 63.200 -0.885 0.000 0.853 190 S HN 0.795 nan 8.310 nan 0.000 0.505 191 S N 1.694 117.175 115.700 -0.364 0.000 2.387 191 S HA -0.172 4.298 4.470 -0.001 0.000 0.230 191 S C 1.404 175.966 174.600 -0.063 0.000 1.035 191 S CA 1.892 60.018 58.200 -0.124 0.000 1.014 191 S CB -0.467 62.750 63.200 0.028 0.000 0.836 191 S HN 0.758 nan 8.310 nan 0.000 0.466 192 F N 0.838 120.840 119.950 0.087 0.000 2.743 192 F HA 0.494 5.021 4.527 -0.001 0.000 0.297 192 F C 0.987 176.837 175.800 0.083 0.000 1.131 192 F CA -0.220 57.825 58.000 0.075 0.000 1.426 192 F CB -0.771 38.261 39.000 0.054 0.000 1.116 192 F HN 0.031 nan 8.300 nan 0.000 0.583 193 S N 1.940 117.528 115.700 -0.187 0.000 2.533 193 S HA 0.096 4.565 4.470 -0.001 0.000 0.282 193 S C 0.325 175.006 174.600 0.134 0.000 1.304 193 S CA -0.654 57.570 58.200 0.040 0.000 1.063 193 S CB -0.174 63.059 63.200 0.056 0.000 0.881 193 S HN 0.316 nan 8.310 nan 0.000 0.493 194 N N 2.469 121.193 118.700 0.040 0.000 2.371 194 N HA 0.334 5.074 4.740 -0.001 0.000 0.243 194 N C -0.327 175.203 175.510 0.033 0.000 1.287 194 N CA 0.263 53.250 53.050 -0.106 0.000 0.911 194 N CB 0.131 38.477 38.487 -0.234 0.000 1.142 194 N HN 0.743 nan 8.380 nan 0.000 0.451 195 Y N -3.248 117.095 120.300 0.072 0.000 2.889 195 Y HA 0.821 5.371 4.550 -0.001 0.000 0.317 195 Y C 0.303 176.253 175.900 0.083 0.000 1.414 195 Y CA -1.025 57.139 58.100 0.108 0.000 1.091 195 Y CB 0.634 39.184 38.460 0.151 0.000 1.358 195 Y HN 0.739 nan 8.280 nan 0.000 0.487 196 G N -0.320 108.693 108.800 0.354 0.000 2.381 196 G HA2 0.003 3.963 3.960 -0.001 0.000 0.672 196 G HA3 0.003 3.963 3.960 -0.001 0.000 0.672 196 G C -0.064 174.918 174.900 0.137 0.000 1.324 196 G CA -0.348 44.888 45.100 0.226 0.000 0.975 196 G HN 0.855 nan 8.290 nan 0.000 0.593 197 S N -1.099 114.664 115.700 0.105 0.000 2.419 197 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 197 S C 2.392 177.022 174.600 0.051 0.000 1.019 197 S CA 1.683 59.923 58.200 0.068 0.000 0.982 197 S CB -0.066 63.169 63.200 0.059 0.000 0.789 197 S HN 1.345 nan 8.310 nan 0.000 0.490 198 V N 1.257 121.200 119.914 0.048 0.000 3.041 198 V HA 0.124 4.243 4.120 -0.001 0.000 0.260 198 V C 0.320 176.422 176.094 0.015 0.000 1.105 198 V CA 0.403 62.724 62.300 0.035 0.000 1.125 198 V CB -0.362 31.487 31.823 0.042 0.000 0.730 198 V HN 0.247 nan 8.190 nan 0.000 0.479 199 L N 1.108 122.333 121.223 0.003 0.000 2.490 199 L HA 0.104 4.443 4.340 -0.001 0.000 0.274 199 L C 1.379 178.235 176.870 -0.024 0.000 1.201 199 L CA 1.019 55.827 54.840 -0.053 0.000 0.869 199 L CB 0.283 42.271 42.059 -0.118 0.000 1.123 199 L HN 0.254 nan 8.230 nan 0.000 0.484 200 D N 2.078 122.455 120.400 -0.038 0.000 2.338 200 D HA 0.200 4.840 4.640 -0.001 0.000 0.208 200 D C 0.069 176.379 176.300 0.016 0.000 0.997 200 D CA 0.718 54.719 54.000 0.001 0.000 0.880 200 D CB 1.062 41.868 40.800 0.012 0.000 0.980 200 D HN 0.265 nan 8.370 nan 0.000 0.509 201 I N -0.777 119.771 120.570 -0.036 0.000 2.897 201 I HA 0.256 4.426 4.170 -0.001 0.000 0.299 201 I C -1.970 174.078 176.117 -0.116 0.000 1.527 201 I CA -0.717 60.600 61.300 0.029 0.000 0.979 201 I CB 1.818 39.849 38.000 0.052 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.395 123.369 119.950 0.041 0.000 2.458 202 F HA 0.863 5.389 4.527 -0.001 0.000 0.330 202 F C 0.826 176.642 175.800 0.026 0.000 1.082 202 F CA -0.108 57.914 58.000 0.037 0.000 0.995 202 F CB 2.100 41.119 39.000 0.031 0.000 1.170 202 F HN 0.492 nan 8.300 nan 0.000 0.478 203 G N 1.413 110.315 108.800 0.169 0.000 2.680 203 G HA2 0.630 4.590 3.960 -0.001 0.000 0.290 203 G HA3 0.630 4.590 3.960 -0.001 0.000 0.290 203 G C -3.264 171.616 174.900 -0.034 0.000 1.355 203 G CA -2.092 43.028 45.100 0.034 0.000 0.903 203 G HN 0.232 nan 8.290 nan 0.000 0.474 204 P HA 0.229 nan 4.420 nan 0.000 0.267 204 P C 0.591 177.788 177.300 -0.173 0.000 1.209 204 P CA 0.460 63.334 63.100 -0.378 0.000 0.763 204 P CB 1.326 32.286 31.700 -1.233 0.000 0.816 205 G N 1.691 110.600 108.800 0.182 0.000 3.314 205 G HA2 0.040 4.000 3.960 -0.001 0.000 0.230 205 G HA3 0.040 4.000 3.960 -0.001 0.000 0.230 205 G C -0.129 175.031 174.900 0.434 0.000 1.058 205 G CA 0.115 45.391 45.100 0.293 0.000 0.926 205 G HN 0.413 nan 8.290 nan 0.000 0.564 206 T N 2.324 117.179 114.554 0.502 0.000 2.767 206 T HA 0.438 4.788 4.350 -0.001 0.000 0.284 206 T C -0.743 174.254 174.700 0.495 0.000 0.973 206 T CA -0.096 62.287 62.100 0.472 0.000 0.996 206 T CB 1.316 70.389 68.868 0.340 0.000 0.927 206 T HN 0.181 nan 8.240 nan 0.000 0.456 207 D N 2.105 122.712 120.400 0.344 0.000 2.828 207 D HA -0.126 4.513 4.640 -0.001 0.000 0.241 207 D C -0.582 175.947 176.300 0.382 0.000 1.142 207 D CA 0.464 54.647 54.000 0.305 0.000 0.755 207 D CB -0.796 40.159 40.800 0.259 0.000 1.014 207 D HN 0.331 nan 8.370 nan 0.000 0.420 208 I N 1.286 122.007 120.570 0.252 0.000 2.312 208 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 208 I C 0.708 176.928 176.117 0.171 0.000 1.008 208 I CA -0.918 60.483 61.300 0.169 0.000 1.226 208 I CB 1.070 39.188 38.000 0.197 0.000 1.371 208 I HN 0.086 nan 8.210 nan 0.000 0.468 209 L N 6.584 127.839 121.223 0.054 0.000 2.331 209 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 209 L C 0.227 176.887 176.870 -0.349 0.000 1.106 209 L CA 1.064 55.862 54.840 -0.071 0.000 0.824 209 L CB 0.947 42.980 42.059 -0.043 0.000 1.142 209 L HN 0.738 nan 8.230 nan 0.000 0.443 210 S N 1.625 116.939 115.700 -0.644 0.000 2.727 210 S HA 0.629 5.098 4.470 -0.001 0.000 0.278 210 S C -0.738 173.397 174.600 -0.775 0.000 1.186 210 S CA -0.081 57.544 58.200 -0.958 0.000 0.836 210 S CB 0.844 63.328 63.200 -1.194 0.000 1.186 210 S HN 0.891 nan 8.310 nan 0.000 0.499 211 T N 0.462 114.671 114.554 -0.574 0.000 2.856 211 T HA 0.403 4.753 4.350 -0.001 0.000 0.306 211 T C -0.426 174.344 174.700 0.117 0.000 1.062 211 T CA -0.237 61.663 62.100 -0.333 0.000 1.083 211 T CB 0.369 68.860 68.868 -0.629 0.000 0.984 211 T HN 0.554 nan 8.240 nan 0.000 0.542 212 W N 1.968 123.272 121.300 0.006 0.000 3.042 212 W HA 0.481 5.140 4.660 -0.001 0.000 0.342 212 W C -0.512 176.114 176.519 0.178 0.000 1.240 212 W CA -1.636 55.772 57.345 0.105 0.000 1.166 212 W CB 1.605 31.114 29.460 0.081 0.000 1.469 212 W HN 0.938 nan 8.180 nan 0.000 0.579 213 I N 0.771 121.259 120.570 -0.136 0.000 3.060 213 I HA 0.490 4.660 4.170 -0.001 0.000 0.285 213 I C 1.139 177.331 176.117 0.126 0.000 1.190 213 I CA 1.097 62.376 61.300 -0.034 0.000 1.363 213 I CB 0.148 38.028 38.000 -0.200 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.251 111.091 108.800 0.066 0.000 2.160 214 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.251 214 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.251 214 G C 0.971 175.866 174.900 -0.007 0.000 1.008 214 G CA 0.269 45.398 45.100 0.049 0.000 0.724 214 G HN 2.263 nan 8.290 nan 0.000 0.514 215 G N -1.723 107.016 108.800 -0.101 0.000 2.198 215 G HA2 0.015 3.975 3.960 -0.001 0.000 0.260 215 G HA3 0.015 3.975 3.960 -0.001 0.000 0.260 215 G C 0.542 175.315 174.900 -0.211 0.000 1.025 215 G CA 1.457 46.294 45.100 -0.439 0.000 0.769 215 G HN 1.920 nan 8.290 nan 0.000 0.507 216 S N -1.273 114.506 115.700 0.132 0.000 2.748 216 S HA 0.933 5.403 4.470 -0.001 0.000 0.299 216 S C 0.404 175.179 174.600 0.291 0.000 1.119 216 S CA 0.742 59.063 58.200 0.201 0.000 0.997 216 S CB 1.620 64.932 63.200 0.187 0.000 1.223 216 S HN 1.444 nan 8.310 nan 0.000 0.541 217 T N -0.559 114.075 114.554 0.133 0.000 2.883 217 T HA 0.816 5.165 4.350 -0.001 0.000 0.301 217 T C -1.073 173.589 174.700 -0.064 0.000 1.158 217 T CA -1.009 61.085 62.100 -0.011 0.000 1.007 217 T CB 1.585 70.341 68.868 -0.185 0.000 1.186 217 T HN 0.983 nan 8.240 nan 0.000 0.499 218 R N -0.452 119.988 120.500 -0.100 0.000 2.712 218 R HA 0.734 5.073 4.340 -0.001 0.000 0.272 218 R C -1.578 174.688 176.300 -0.057 0.000 1.032 218 R CA -0.983 55.013 56.100 -0.174 0.000 0.874 218 R CB 1.227 31.267 30.300 -0.434 0.000 1.256 218 R HN 0.614 nan 8.270 nan 0.000 0.468 219 S N 1.091 116.743 115.700 -0.081 0.000 2.442 219 S HA 0.711 5.180 4.470 -0.001 0.000 0.297 219 S C -0.050 174.490 174.600 -0.100 0.000 1.131 219 S CA -0.769 57.435 58.200 0.007 0.000 1.092 219 S CB 0.240 63.455 63.200 0.026 0.000 0.998 219 S HN 0.509 nan 8.310 nan 0.000 0.478 220 I N 0.899 121.400 120.570 -0.116 0.000 3.264 220 I HA 0.791 4.960 4.170 -0.001 0.000 0.315 220 I C -0.788 175.297 176.117 -0.053 0.000 1.154 220 I CA -0.911 60.279 61.300 -0.184 0.000 0.962 220 I CB 2.121 39.906 38.000 -0.358 0.000 1.265 220 I HN 0.422 nan 8.210 nan 0.000 0.463 221 S N 0.189 115.850 115.700 -0.065 0.000 2.548 221 S HA 0.981 5.451 4.470 -0.001 0.000 0.286 221 S C -0.345 174.138 174.600 -0.194 0.000 1.098 221 S CA -0.342 57.856 58.200 -0.002 0.000 0.930 221 S CB 1.776 65.007 63.200 0.051 0.000 1.070 221 S HN 1.330 nan 8.310 nan 0.000 0.480 222 G N 0.349 109.114 108.800 -0.058 0.000 2.328 222 G HA2 0.317 4.276 3.960 -0.001 0.000 0.299 222 G HA3 0.317 4.276 3.960 -0.001 0.000 0.299 222 G C 0.345 175.411 174.900 0.277 0.000 1.435 222 G CA -0.004 45.012 45.100 -0.141 0.000 0.865 222 G HN 0.723 nan 8.290 nan 0.000 0.601 223 T N -1.820 112.924 114.554 0.316 0.000 3.007 223 T HA -0.032 4.317 4.350 -0.001 0.000 0.270 223 T C 2.277 177.066 174.700 0.148 0.000 1.107 223 T CA 2.237 64.474 62.100 0.229 0.000 1.118 223 T CB -0.149 68.815 68.868 0.159 0.000 0.889 223 T HN 0.477 nan 8.240 nan 0.000 0.506 224 S N 1.310 117.089 115.700 0.132 0.000 2.419 224 S HA 0.006 4.476 4.470 -0.001 0.000 0.235 224 S C 1.708 176.358 174.600 0.084 0.000 1.019 224 S CA 1.273 59.544 58.200 0.118 0.000 0.982 224 S CB -0.385 62.924 63.200 0.182 0.000 0.789 224 S HN 0.393 nan 8.310 nan 0.000 0.490 225 M N 0.653 120.326 119.600 0.122 0.000 2.435 225 M HA 0.308 4.788 4.480 -0.001 0.000 0.265 225 M C 2.157 178.607 176.300 0.250 0.000 1.104 225 M CA 0.574 55.975 55.300 0.169 0.000 1.140 225 M CB -0.791 31.930 32.600 0.201 0.000 1.372 225 M HN 0.267 nan 8.290 nan 0.000 0.456 226 A N -0.517 122.430 122.820 0.212 0.000 1.898 226 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 226 A C 2.261 179.946 177.584 0.168 0.000 1.181 226 A CA 2.090 54.237 52.037 0.183 0.000 0.620 226 A CB -1.201 17.877 19.000 0.129 0.000 0.819 226 A HN 0.426 nan 8.150 nan 0.000 0.442 227 T N 0.955 115.580 114.554 0.119 0.000 2.635 227 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 227 T C -0.282 174.462 174.700 0.074 0.000 1.040 227 T CA 1.912 64.061 62.100 0.082 0.000 1.156 227 T CB -1.169 67.742 68.868 0.072 0.000 0.863 227 T HN 0.496 nan 8.240 nan 0.000 0.430 228 P HA -0.048 nan 4.420 nan 0.000 0.223 228 P C 0.716 177.981 177.300 -0.059 0.000 1.151 228 P CA 1.242 64.333 63.100 -0.016 0.000 0.787 228 P CB -0.153 31.508 31.700 -0.065 0.000 0.788 229 H N -0.402 118.640 119.070 -0.048 0.000 2.353 229 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 229 H C 2.035 177.341 175.328 -0.036 0.000 1.090 229 H CA 1.461 57.462 56.048 -0.079 0.000 1.327 229 H CB -0.934 28.765 29.762 -0.106 0.000 1.383 229 H HN -0.115 nan 8.280 nan 0.000 0.508 230 V N 0.471 120.461 119.914 0.127 0.000 2.358 230 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 230 V C 2.550 178.690 176.094 0.076 0.000 1.047 230 V CA 1.498 63.855 62.300 0.095 0.000 1.035 230 V CB -0.948 30.924 31.823 0.083 0.000 0.658 230 V HN 0.578 nan 8.190 nan 0.000 0.452 231 A N 0.674 123.529 122.820 0.058 0.000 1.883 231 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 231 A C 2.416 180.027 177.584 0.043 0.000 1.186 231 A CA 2.098 54.165 52.037 0.050 0.000 0.624 231 A CB -1.271 17.754 19.000 0.041 0.000 0.822 231 A HN 0.528 nan 8.150 nan 0.000 0.444 232 G N -0.480 108.328 108.800 0.014 0.000 2.408 232 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.217 232 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.217 232 G C 1.474 176.410 174.900 0.059 0.000 1.150 232 G CA 1.140 46.243 45.100 0.005 0.000 0.776 232 G HN 0.492 nan 8.290 nan 0.000 0.542 233 L N 1.379 122.641 121.223 0.065 0.000 2.046 233 L HA 0.168 4.508 4.340 -0.001 0.000 0.208 233 L C 3.033 180.017 176.870 0.190 0.000 1.077 233 L CA 2.087 56.999 54.840 0.119 0.000 0.747 233 L CB -0.732 41.389 42.059 0.104 0.000 0.896 233 L HN 0.223 nan 8.230 nan 0.000 0.432 234 A N -0.279 122.624 122.820 0.138 0.000 1.883 234 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 234 A C 2.488 180.134 177.584 0.103 0.000 1.186 234 A CA 2.131 54.241 52.037 0.121 0.000 0.624 234 A CB -1.337 17.718 19.000 0.092 0.000 0.822 234 A HN 0.593 nan 8.150 nan 0.000 0.444 235 A N -1.362 121.515 122.820 0.094 0.000 1.883 235 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 235 A C 2.172 179.809 177.584 0.088 0.000 1.186 235 A CA 1.873 53.951 52.037 0.069 0.000 0.624 235 A CB -0.977 18.052 19.000 0.048 0.000 0.822 235 A HN 0.854 nan 8.150 nan 0.000 0.444 236 Y N 0.418 120.722 120.300 0.007 0.000 2.128 236 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 236 Y C 1.935 177.842 175.900 0.011 0.000 1.154 236 Y CA 2.094 60.202 58.100 0.014 0.000 1.149 236 Y CB -0.278 38.203 38.460 0.036 0.000 0.976 236 Y HN 0.215 nan 8.280 nan 0.000 0.505 237 L N -0.630 120.651 121.223 0.096 0.000 2.109 237 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 237 L C 2.474 179.265 176.870 -0.132 0.000 1.086 237 L CA 1.301 56.120 54.840 -0.036 0.000 0.760 237 L CB -0.433 41.676 42.059 0.084 0.000 0.910 237 L HN 0.334 nan 8.230 nan 0.000 0.437 238 M N -0.994 118.561 119.600 -0.076 0.000 2.117 238 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 238 M C 2.271 178.515 176.300 -0.093 0.000 1.065 238 M CA 1.804 57.056 55.300 -0.080 0.000 1.114 238 M CB -0.542 32.039 32.600 -0.031 0.000 1.361 238 M HN 0.133 nan 8.290 nan 0.000 0.408 239 T N 0.962 115.456 114.554 -0.101 0.000 2.788 239 T HA -0.070 4.280 4.350 -0.001 0.000 0.268 239 T C 1.657 176.269 174.700 -0.146 0.000 1.044 239 T CA 1.060 63.094 62.100 -0.110 0.000 1.139 239 T CB -0.263 68.541 68.868 -0.107 0.000 0.867 239 T HN 0.317 nan 8.240 nan 0.000 0.454 240 L N 0.280 121.373 121.223 -0.216 0.000 2.551 240 L HA 0.147 4.486 4.340 -0.001 0.000 0.228 240 L C 1.992 178.778 176.870 -0.139 0.000 1.153 240 L CA 0.581 55.301 54.840 -0.200 0.000 0.851 240 L CB -0.477 41.421 42.059 -0.268 0.000 0.959 240 L HN 0.509 nan 8.230 nan 0.000 0.451 241 G N -0.192 108.529 108.800 -0.133 0.000 2.159 241 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.256 241 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.256 241 G C 0.989 175.801 174.900 -0.146 0.000 0.977 241 G CA 0.518 45.551 45.100 -0.113 0.000 0.652 241 G HN 0.375 nan 8.290 nan 0.000 0.531 242 K N -0.693 119.577 120.400 -0.217 0.000 2.296 242 K HA 0.213 4.533 4.320 -0.001 0.000 0.200 242 K C 1.173 177.461 176.600 -0.519 0.000 1.048 242 K CA 1.278 57.360 56.287 -0.341 0.000 0.966 242 K CB 0.230 32.489 32.500 -0.402 0.000 0.754 242 K HN 0.386 nan 8.250 nan 0.000 0.466 243 T N -0.706 113.614 114.554 -0.389 0.000 2.711 243 T HA 0.213 4.562 4.350 -0.001 0.000 0.302 243 T C -1.514 173.096 174.700 -0.149 0.000 1.373 243 T CA -0.709 61.201 62.100 -0.317 0.000 1.000 243 T CB 1.698 70.290 68.868 -0.459 0.000 1.483 243 T HN 0.182 nan 8.240 nan 0.000 0.499 244 T N -0.883 113.623 114.554 -0.079 0.000 2.907 244 T HA 0.753 5.102 4.350 -0.001 0.000 0.290 244 T C 1.547 176.242 174.700 -0.008 0.000 1.066 244 T CA 0.032 62.111 62.100 -0.036 0.000 1.012 244 T CB 1.126 69.980 68.868 -0.022 0.000 1.184 244 T HN 0.859 nan 8.240 nan 0.000 0.522 245 A N 0.733 123.555 122.820 0.004 0.000 1.948 245 A HA 0.163 4.482 4.320 -0.001 0.000 0.220 245 A C 2.517 180.114 177.584 0.022 0.000 1.177 245 A CA 2.203 54.251 52.037 0.018 0.000 0.636 245 A CB -1.523 17.489 19.000 0.020 0.000 0.815 245 A HN 1.368 nan 8.150 nan 0.000 0.449 246 A N -1.309 121.521 122.820 0.017 0.000 2.014 246 A HA 0.084 4.404 4.320 -0.001 0.000 0.218 246 A C 2.117 179.721 177.584 0.033 0.000 1.163 246 A CA 1.803 53.853 52.037 0.021 0.000 0.652 246 A CB -0.288 18.721 19.000 0.015 0.000 0.808 246 A HN 0.445 nan 8.150 nan 0.000 0.449 247 S N -1.180 114.543 115.700 0.037 0.000 2.559 247 S HA 0.401 4.870 4.470 -0.001 0.000 0.226 247 S C 1.813 176.472 174.600 0.099 0.000 1.000 247 S CA 0.313 58.550 58.200 0.062 0.000 0.948 247 S CB 0.446 63.678 63.200 0.055 0.000 0.870 247 S HN 0.689 nan 8.310 nan 0.000 0.497 248 A N 0.581 123.451 122.820 0.082 0.000 1.930 248 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 248 A C 2.270 179.949 177.584 0.159 0.000 1.175 248 A CA 1.363 53.471 52.037 0.118 0.000 0.627 248 A CB -1.235 17.811 19.000 0.077 0.000 0.815 248 A HN 0.596 nan 8.150 nan 0.000 0.443 249 c N -0.657 118.009 118.600 0.110 0.000 2.432 249 c HA -0.086 4.483 4.570 -0.001 0.000 0.277 249 c C 2.803 176.957 174.090 0.106 0.000 1.249 249 c CA 1.515 57.903 56.329 0.099 0.000 1.725 249 c CB -1.228 41.322 42.510 0.067 0.000 2.028 249 c HN 0.687 nan 8.230 nan 0.000 0.477 250 R N -1.446 119.117 120.500 0.106 0.000 2.081 250 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 250 R C 2.287 178.657 176.300 0.117 0.000 1.131 250 R CA 2.225 58.382 56.100 0.096 0.000 0.960 250 R CB -0.780 29.572 30.300 0.086 0.000 0.856 250 R HN 0.758 nan 8.270 nan 0.000 0.436 251 Y N 0.886 121.215 120.300 0.048 0.000 2.145 251 Y HA -0.193 4.357 4.550 -0.001 0.000 0.286 251 Y C 1.903 177.844 175.900 0.068 0.000 1.145 251 Y CA 1.895 60.027 58.100 0.054 0.000 1.148 251 Y CB -0.152 38.338 38.460 0.049 0.000 0.981 251 Y HN 0.029 nan 8.280 nan 0.000 0.507 252 I N 0.030 120.704 120.570 0.173 0.000 2.226 252 I HA -0.348 3.822 4.170 -0.001 0.000 0.245 252 I C 2.668 178.809 176.117 0.040 0.000 1.100 252 I CA 1.233 62.598 61.300 0.109 0.000 1.374 252 I CB -0.724 37.371 38.000 0.160 0.000 1.057 252 I HN 0.355 nan 8.210 nan 0.000 0.413 253 A N 0.481 123.328 122.820 0.044 0.000 1.902 253 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 253 A C 1.951 179.532 177.584 -0.005 0.000 1.181 253 A CA 2.104 54.162 52.037 0.034 0.000 0.623 253 A CB -0.638 18.387 19.000 0.042 0.000 0.818 253 A HN 0.335 nan 8.150 nan 0.000 0.443 254 D N -0.443 119.924 120.400 -0.055 0.000 2.149 254 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 254 D C 1.968 178.201 176.300 -0.111 0.000 0.990 254 D CA 2.073 56.019 54.000 -0.090 0.000 0.839 254 D CB -0.377 40.335 40.800 -0.146 0.000 0.948 254 D HN 0.638 nan 8.370 nan 0.000 0.460 255 T N -2.649 111.806 114.554 -0.166 0.000 3.054 255 T HA 0.535 4.885 4.350 -0.001 0.000 0.255 255 T C 0.743 175.496 174.700 0.088 0.000 1.035 255 T CA -0.153 61.880 62.100 -0.112 0.000 0.941 255 T CB 0.262 68.942 68.868 -0.313 0.000 1.026 255 T HN 0.088 nan 8.240 nan 0.000 0.533 256 A N 2.139 125.009 122.820 0.082 0.000 2.406 256 A HA 0.411 4.731 4.320 -0.001 0.000 0.243 256 A C 0.400 178.050 177.584 0.111 0.000 1.082 256 A CA -0.595 51.527 52.037 0.141 0.000 0.786 256 A CB -0.010 19.049 19.000 0.099 0.000 1.029 256 A HN 0.432 nan 8.150 nan 0.000 0.495 257 N N 1.261 119.995 118.700 0.057 0.000 2.452 257 N HA 0.128 4.868 4.740 -0.001 0.000 0.266 257 N C -0.600 174.899 175.510 -0.018 0.000 1.209 257 N CA 0.526 53.538 53.050 -0.062 0.000 0.929 257 N CB 0.565 38.962 38.487 -0.151 0.000 1.063 257 N HN 0.467 nan 8.380 nan 0.000 0.472 258 K N 0.341 120.726 120.400 -0.026 0.000 2.206 258 K HA 0.422 4.742 4.320 -0.001 0.000 0.264 258 K C 0.757 177.339 176.600 -0.030 0.000 0.967 258 K CA -0.804 55.474 56.287 -0.015 0.000 0.844 258 K CB 1.557 34.053 32.500 -0.007 0.000 1.099 258 K HN 0.619 nan 8.250 nan 0.000 0.441 259 G N 2.496 111.275 108.800 -0.035 0.000 2.160 259 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.251 259 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.251 259 G C 0.113 174.981 174.900 -0.053 0.000 1.008 259 G CA 0.289 45.362 45.100 -0.044 0.000 0.724 259 G HN 0.764 nan 8.290 nan 0.000 0.514 260 D N -0.362 120.001 120.400 -0.062 0.000 2.346 260 D HA 0.141 4.781 4.640 -0.001 0.000 0.206 260 D C 1.614 177.866 176.300 -0.080 0.000 1.001 260 D CA 0.293 54.255 54.000 -0.064 0.000 0.871 260 D CB 0.376 41.139 40.800 -0.061 0.000 0.943 260 D HN 0.495 nan 8.370 nan 0.000 0.518 261 L N 0.983 122.134 121.223 -0.119 0.000 2.357 261 L HA 0.241 4.581 4.340 -0.001 0.000 0.273 261 L C 0.873 177.654 176.870 -0.150 0.000 1.080 261 L CA -0.533 54.206 54.840 -0.168 0.000 0.803 261 L CB 1.433 43.306 42.059 -0.310 0.000 1.174 261 L HN -0.131 nan 8.230 nan 0.000 0.443 262 S N 0.446 116.065 115.700 -0.136 0.000 2.690 262 S HA 0.344 4.813 4.470 -0.001 0.000 0.291 262 S C 0.312 174.833 174.600 -0.131 0.000 1.138 262 S CA -0.625 57.509 58.200 -0.111 0.000 1.013 262 S CB 1.426 64.578 63.200 -0.080 0.000 1.053 262 S HN 0.729 nan 8.310 nan 0.000 0.539 263 N N -0.289 118.348 118.700 -0.104 0.000 2.735 263 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 263 N C -0.942 174.492 175.510 -0.128 0.000 1.083 263 N CA 0.439 53.427 53.050 -0.103 0.000 0.703 263 N CB -1.451 36.980 38.487 -0.093 0.000 1.005 263 N HN 0.652 nan 8.380 nan 0.000 0.550 264 I N 1.345 121.835 120.570 -0.132 0.000 2.337 264 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 264 I C -1.479 174.592 176.117 -0.077 0.000 1.046 264 I CA -1.718 59.509 61.300 -0.121 0.000 1.324 264 I CB 0.321 38.233 38.000 -0.148 0.000 1.409 264 I HN 0.039 nan 8.210 nan 0.000 0.494 265 P HA 0.073 nan 4.420 nan 0.000 0.269 265 P C -0.236 177.085 177.300 0.036 0.000 1.209 265 P CA -0.279 62.773 63.100 -0.081 0.000 0.776 265 P CB 0.397 31.936 31.700 -0.269 0.000 0.876 266 F N 1.795 121.720 119.950 -0.042 0.000 2.629 266 F HA 0.248 4.774 4.527 -0.001 0.000 0.377 266 F C 1.651 177.464 175.800 0.023 0.000 1.101 266 F CA 2.161 60.157 58.000 -0.007 0.000 1.301 266 F CB -0.030 38.965 39.000 -0.010 0.000 1.062 266 F HN 0.692 nan 8.300 nan 0.000 0.583 267 G N 2.728 111.299 108.800 -0.382 0.000 2.195 267 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.246 267 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.246 267 G C 0.247 175.116 174.900 -0.051 0.000 0.984 267 G CA 0.114 45.106 45.100 -0.179 0.000 0.633 267 G HN 0.833 nan 8.290 nan 0.000 0.525 268 T N 1.573 116.121 114.554 -0.009 0.000 2.867 268 T HA 0.572 4.921 4.350 -0.001 0.000 0.282 268 T C 0.838 175.578 174.700 0.067 0.000 1.000 268 T CA 0.120 62.275 62.100 0.093 0.000 1.042 268 T CB 2.074 71.064 68.868 0.204 0.000 0.973 268 T HN 1.362 nan 8.240 nan 0.000 0.465 269 V N 2.092 122.075 119.914 0.115 0.000 2.788 269 V HA 0.252 4.371 4.120 -0.001 0.000 0.307 269 V C 0.603 176.787 176.094 0.150 0.000 1.069 269 V CA -0.559 61.805 62.300 0.107 0.000 1.173 269 V CB 0.258 32.156 31.823 0.124 0.000 0.925 269 V HN 0.810 nan 8.190 nan 0.000 0.492 270 N N 4.418 123.147 118.700 0.048 0.000 3.112 270 N HA 0.447 5.187 4.740 -0.001 0.000 0.270 270 N C -1.154 174.370 175.510 0.023 0.000 1.385 270 N CA -0.247 52.795 53.050 -0.013 0.000 0.986 270 N CB -0.097 38.352 38.487 -0.063 0.000 1.261 270 N HN 0.830 nan 8.380 nan 0.000 0.495 271 L N 1.979 123.273 121.223 0.118 0.000 2.438 271 L HA 0.503 4.843 4.340 -0.001 0.000 0.270 271 L C -1.094 175.889 176.870 0.188 0.000 0.972 271 L CA -0.982 53.935 54.840 0.128 0.000 0.831 271 L CB 2.326 44.462 42.059 0.129 0.000 1.273 271 L HN 0.090 nan 8.230 nan 0.000 0.405 272 L N 3.266 124.564 121.223 0.125 0.000 2.349 272 L HA 0.765 5.105 4.340 -0.001 0.000 0.278 272 L C 0.257 177.215 176.870 0.146 0.000 0.996 272 L CA -0.161 54.762 54.840 0.139 0.000 0.825 272 L CB 1.693 43.798 42.059 0.076 0.000 1.243 272 L HN 0.689 nan 8.230 nan 0.000 0.412 273 A N 4.944 127.855 122.820 0.152 0.000 2.567 273 A HA 0.227 4.547 4.320 -0.001 0.000 0.240 273 A C -1.035 176.688 177.584 0.232 0.000 1.053 273 A CA 0.591 52.725 52.037 0.162 0.000 0.755 273 A CB -0.486 18.587 19.000 0.122 0.000 0.978 273 A HN 0.851 nan 8.150 nan 0.000 0.507 274 Y N 2.818 123.167 120.300 0.081 0.000 2.441 274 Y HA 0.366 4.916 4.550 -0.001 0.000 0.334 274 Y C 0.611 176.591 175.900 0.134 0.000 1.061 274 Y CA -1.041 57.117 58.100 0.096 0.000 1.032 274 Y CB 1.421 39.929 38.460 0.080 0.000 1.266 274 Y HN 0.770 nan 8.280 nan 0.000 0.441 275 N N 3.281 121.853 118.700 -0.213 0.000 2.412 275 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 275 N C -0.445 174.876 175.510 -0.314 0.000 1.101 275 N CA 0.820 53.787 53.050 -0.138 0.000 0.881 275 N CB -0.232 38.231 38.487 -0.039 0.000 0.969 275 N HN 0.810 nan 8.380 nan 0.000 0.459 276 N N -0.208 117.834 118.700 -1.098 0.000 2.710 276 N HA -0.283 4.456 4.740 -0.001 0.000 0.249 276 N C -1.176 174.257 175.510 -0.129 0.000 1.059 276 N CA 0.480 53.112 53.050 -0.698 0.000 0.720 276 N CB -1.606 36.723 38.487 -0.263 0.000 0.983 276 N HN 0.610 nan 8.380 nan 0.000 0.544 277 Y N 1.255 121.466 120.300 -0.147 0.000 2.377 277 Y HA 0.080 4.630 4.550 -0.001 0.000 0.330 277 Y C 0.304 176.204 175.900 -0.001 0.000 1.108 277 Y CA 0.058 58.166 58.100 0.014 0.000 1.308 277 Y CB 0.654 39.168 38.460 0.090 0.000 1.216 277 Y HN 0.030 nan 8.280 nan 0.000 0.518 278 Q N 6.284 125.698 119.800 -0.644 0.000 2.394 278 Q HA 0.411 4.751 4.340 -0.001 0.000 0.261 278 Q C -0.109 175.404 176.000 -0.811 0.000 1.023 278 Q CA -0.572 54.891 55.803 -0.566 0.000 0.720 278 Q CB 1.503 30.096 28.738 -0.242 0.000 1.241 278 Q HN 0.902 nan 8.270 nan 0.000 0.483 279 A N 0.000 122.293 122.820 -0.878 0.000 2.254 279 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 279 A CA 0.000 51.717 52.037 -0.534 0.000 0.836 279 A CB 0.000 18.850 19.000 -0.251 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486