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 1pek_1_E DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVVKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS 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 0.000 177.204 177.584 -0.633 0.000 1.274 1 A CA 0.000 51.659 52.037 -0.630 0.000 0.836 1 A CB 0.000 18.404 19.000 -0.994 0.000 0.831 2 A N 0.237 122.834 122.820 -0.372 0.000 2.520 2 A HA 0.785 5.119 4.320 0.024 0.000 0.298 2 A C -0.920 176.594 177.584 -0.118 0.000 1.051 2 A CA -0.118 51.766 52.037 -0.254 0.000 0.690 2 A CB 1.609 20.535 19.000 -0.123 0.000 1.281 2 A HN 1.278 nan 8.150 nan 0.000 0.402 3 Q N 1.695 121.456 119.800 -0.065 0.000 2.339 3 Q HA 0.469 4.824 4.340 0.024 0.000 0.268 3 Q C -0.756 175.218 176.000 -0.044 0.000 1.027 3 Q CA -0.266 55.548 55.803 0.018 0.000 0.759 3 Q CB 1.400 30.216 28.738 0.131 0.000 1.244 3 Q HN 0.706 nan 8.270 nan 0.000 0.464 4 T N 3.395 117.923 114.554 -0.044 0.000 2.918 4 T HA 0.104 4.468 4.350 0.024 0.000 0.302 4 T C 0.006 174.698 174.700 -0.013 0.000 1.045 4 T CA 0.370 62.448 62.100 -0.037 0.000 1.114 4 T CB -0.017 68.838 68.868 -0.023 0.000 0.965 4 T HN 0.949 nan 8.240 nan 0.000 0.540 5 N N 1.083 119.783 118.700 -0.000 0.000 2.699 5 N HA -0.194 4.560 4.740 0.024 0.000 0.256 5 N C -0.153 175.372 175.510 0.025 0.000 0.993 5 N CA -0.008 53.055 53.050 0.020 0.000 0.759 5 N CB -0.674 37.828 38.487 0.025 0.000 0.906 5 N HN 0.709 nan 8.380 nan 0.000 0.541 6 A N 0.505 123.339 122.820 0.023 0.000 2.296 6 A HA 0.532 4.867 4.320 0.024 0.000 0.264 6 A C -1.841 175.764 177.584 0.035 0.000 1.097 6 A CA -0.946 51.102 52.037 0.017 0.000 0.811 6 A CB 0.259 19.282 19.000 0.039 0.000 1.072 6 A HN 0.063 nan 8.150 nan 0.000 0.495 7 P HA -0.041 nan 4.420 nan 0.000 0.268 7 P C 1.095 178.389 177.300 -0.011 0.000 1.205 7 P CA -0.242 62.882 63.100 0.040 0.000 0.771 7 P CB 0.281 31.972 31.700 -0.015 0.000 0.858 8 W N 3.264 124.559 121.300 -0.009 0.000 2.290 8 W HA -0.240 4.431 4.660 0.018 0.000 0.318 8 W C 1.204 177.695 176.519 -0.047 0.000 1.248 8 W CA 1.890 59.214 57.345 -0.035 0.000 1.263 8 W CB -2.059 27.365 29.460 -0.060 0.000 1.147 8 W HN 0.411 nan 8.180 nan 0.000 0.494 9 G N 1.610 109.785 108.800 -1.043 0.000 2.422 9 G HA2 -0.143 3.831 3.960 0.024 0.000 0.218 9 G HA3 -0.143 3.831 3.960 0.024 0.000 0.218 9 G C 1.868 176.485 174.900 -0.471 0.000 1.140 9 G CA 1.075 45.520 45.100 -1.092 0.000 0.775 9 G HN 0.310 nan 8.290 nan 0.000 0.545 10 L N 0.459 121.446 121.223 -0.393 0.000 2.056 10 L HA -0.023 4.331 4.340 0.024 0.000 0.207 10 L C 3.380 180.066 176.870 -0.306 0.000 1.078 10 L CA 1.069 55.539 54.840 -0.617 0.000 0.749 10 L CB -0.479 41.107 42.059 -0.788 0.000 0.901 10 L HN 0.322 nan 8.230 nan 0.000 0.433 11 A N 0.054 122.824 122.820 -0.084 0.000 1.933 11 A HA -0.241 4.093 4.320 0.024 0.000 0.218 11 A C 2.330 179.994 177.584 0.133 0.000 1.175 11 A CA 1.613 53.706 52.037 0.094 0.000 0.628 11 A CB -0.435 18.631 19.000 0.110 0.000 0.814 11 A HN 0.238 nan 8.150 nan 0.000 0.444 12 R N 0.218 120.762 120.500 0.074 0.000 2.073 12 R HA 0.003 4.358 4.340 0.024 0.000 0.234 12 R C 1.785 178.156 176.300 0.117 0.000 1.134 12 R CA 1.679 57.844 56.100 0.109 0.000 0.952 12 R CB -0.710 29.667 30.300 0.129 0.000 0.850 12 R HN 0.554 nan 8.270 nan 0.000 0.433 13 I N 0.250 120.869 120.570 0.082 0.000 2.454 13 I HA -0.203 3.981 4.170 0.024 0.000 0.254 13 I C 1.039 177.378 176.117 0.369 0.000 1.156 13 I CA 1.708 63.112 61.300 0.174 0.000 1.433 13 I CB -0.187 37.829 38.000 0.027 0.000 1.082 13 I HN 0.281 nan 8.210 nan 0.000 0.432 14 S N -2.025 113.921 115.700 0.411 0.000 2.575 14 S HA 0.213 4.697 4.470 0.024 0.000 0.237 14 S C 0.375 175.323 174.600 0.581 0.000 0.975 14 S CA -0.570 57.947 58.200 0.527 0.000 0.960 14 S CB 0.399 63.918 63.200 0.532 0.000 0.822 14 S HN 0.140 nan 8.310 nan 0.000 0.472 15 S N -0.319 115.638 115.700 0.429 0.000 2.536 15 S HA 0.567 5.051 4.470 0.024 0.000 0.287 15 S C 0.345 174.857 174.600 -0.147 0.000 1.101 15 S CA -0.383 57.940 58.200 0.206 0.000 0.950 15 S CB 1.979 65.285 63.200 0.177 0.000 1.056 15 S HN 0.210 nan 8.310 nan 0.000 0.481 16 T N 2.016 116.451 114.554 -0.200 0.000 3.060 16 T HA 0.273 4.638 4.350 0.024 0.000 0.249 16 T C 0.088 174.701 174.700 -0.145 0.000 1.079 16 T CA 0.454 62.355 62.100 -0.330 0.000 1.013 16 T CB -0.161 68.586 68.868 -0.202 0.000 0.975 16 T HN 0.705 nan 8.240 nan 0.000 0.518 17 S N 1.805 117.473 115.700 -0.052 0.000 2.549 17 S HA 0.706 5.191 4.470 0.024 0.000 0.280 17 S C -3.229 171.380 174.600 0.016 0.000 1.109 17 S CA -1.532 56.658 58.200 -0.016 0.000 0.905 17 S CB 2.537 65.740 63.200 0.005 0.000 1.081 17 S HN -0.042 nan 8.310 nan 0.000 0.477 18 P HA 0.484 nan 4.420 nan 0.000 0.276 18 P C 0.890 178.197 177.300 0.011 0.000 1.261 18 P CA 0.531 63.636 63.100 0.009 0.000 0.800 18 P CB 0.461 32.141 31.700 -0.034 0.000 1.066 19 G N -0.902 107.891 108.800 -0.011 0.000 2.175 19 G HA2 -0.194 3.780 3.960 0.024 0.000 0.244 19 G HA3 -0.194 3.780 3.960 0.024 0.000 0.244 19 G C 0.356 175.284 174.900 0.047 0.000 0.982 19 G CA 0.429 45.530 45.100 0.002 0.000 0.641 19 G HN 0.933 nan 8.290 nan 0.000 0.527 20 T N -1.455 113.149 114.554 0.084 0.000 2.847 20 T HA 0.670 5.034 4.350 0.024 0.000 0.279 20 T C 1.280 176.041 174.700 0.102 0.000 0.984 20 T CA 0.793 62.957 62.100 0.108 0.000 0.988 20 T CB 1.740 70.701 68.868 0.156 0.000 1.040 20 T HN 1.121 nan 8.240 nan 0.000 0.528 21 S N -1.172 114.576 115.700 0.080 0.000 2.666 21 S HA 0.259 4.744 4.470 0.024 0.000 0.239 21 S C 0.349 174.953 174.600 0.008 0.000 1.031 21 S CA -0.592 57.643 58.200 0.059 0.000 1.015 21 S CB -0.031 63.200 63.200 0.052 0.000 0.981 21 S HN 0.765 nan 8.310 nan 0.000 0.547 22 T N 2.879 117.397 114.554 -0.060 0.000 2.867 22 T HA 0.461 4.825 4.350 0.024 0.000 0.282 22 T C -1.366 173.181 174.700 -0.256 0.000 1.000 22 T CA -0.291 61.657 62.100 -0.254 0.000 1.042 22 T CB 0.941 69.461 68.868 -0.581 0.000 0.973 22 T HN 0.328 nan 8.240 nan 0.000 0.465 23 Y N 3.250 123.353 120.300 -0.328 0.000 2.328 23 Y HA 0.529 5.091 4.550 0.021 0.000 0.337 23 Y C -1.764 174.007 175.900 -0.215 0.000 1.008 23 Y CA -2.171 55.822 58.100 -0.179 0.000 1.129 23 Y CB 0.304 38.701 38.460 -0.105 0.000 1.185 23 Y HN 0.554 nan 8.280 nan 0.000 0.476 24 Y N 7.492 127.720 120.300 -0.121 0.000 2.341 24 Y HA 0.500 5.067 4.550 0.027 0.000 0.338 24 Y C -0.936 174.473 175.900 -0.818 0.000 0.965 24 Y CA -0.854 56.999 58.100 -0.412 0.000 1.108 24 Y CB 1.073 39.510 38.460 -0.038 0.000 1.180 24 Y HN 0.588 nan 8.280 nan 0.000 0.458 25 Y N -0.855 118.702 120.300 -1.238 0.000 2.638 25 Y HA 0.442 5.005 4.550 0.021 0.000 0.335 25 Y C -1.298 174.134 175.900 -0.781 0.000 1.155 25 Y CA -1.789 55.692 58.100 -1.031 0.000 1.046 25 Y CB 1.053 38.947 38.460 -0.943 0.000 1.303 25 Y HN 0.520 nan 8.280 nan 0.000 0.460 26 D N 1.320 121.771 120.400 0.085 0.000 2.350 26 D HA 0.064 4.718 4.640 0.024 0.000 0.249 26 D C 0.158 176.559 176.300 0.169 0.000 1.119 26 D CA 0.015 54.111 54.000 0.161 0.000 0.886 26 D CB 1.455 42.429 40.800 0.289 0.000 1.195 26 D HN 0.765 nan 8.370 nan 0.000 0.437 27 E N 1.435 121.616 120.200 -0.031 0.000 2.273 27 E HA -0.199 4.166 4.350 0.024 0.000 0.198 27 E C 2.002 178.670 176.600 0.114 0.000 1.002 27 E CA 1.081 57.487 56.400 0.009 0.000 0.828 27 E CB -0.381 29.296 29.700 -0.038 0.000 0.747 27 E HN 0.556 nan 8.360 nan 0.000 0.491 28 S N 0.828 116.581 115.700 0.088 0.000 2.402 28 S HA -0.133 4.352 4.470 0.024 0.000 0.233 28 S C 1.614 176.273 174.600 0.098 0.000 1.030 28 S CA 0.660 58.889 58.200 0.050 0.000 1.003 28 S CB -0.644 62.541 63.200 -0.025 0.000 0.813 28 S HN 0.478 nan 8.310 nan 0.000 0.477 29 A N 0.806 123.757 122.820 0.219 0.000 2.596 29 A HA 0.092 4.426 4.320 0.024 0.000 0.300 29 A C 1.652 179.349 177.584 0.188 0.000 1.495 29 A CA 1.080 53.299 52.037 0.304 0.000 0.769 29 A CB -2.220 16.933 19.000 0.255 0.000 1.047 29 A HN 2.261 nan 8.150 nan 0.000 0.436 30 G N -1.973 106.904 108.800 0.128 0.000 2.184 30 G HA2 -0.270 3.705 3.960 0.024 0.000 0.264 30 G HA3 -0.270 3.705 3.960 0.024 0.000 0.264 30 G C 0.122 175.038 174.900 0.027 0.000 0.975 30 G CA 1.093 46.239 45.100 0.076 0.000 0.642 30 G HN 2.111 nan 8.290 nan 0.000 0.536 31 Q N -0.746 119.069 119.800 0.024 0.000 2.361 31 Q HA 0.449 4.804 4.340 0.024 0.000 0.276 31 Q C 1.349 177.347 176.000 -0.003 0.000 1.022 31 Q CA 0.295 56.101 55.803 0.004 0.000 0.898 31 Q CB 1.122 29.863 28.738 0.005 0.000 1.246 31 Q HN 1.577 nan 8.270 nan 0.000 0.410 32 G N 1.298 110.094 108.800 -0.006 0.000 2.232 32 G HA2 -0.306 3.669 3.960 0.024 0.000 0.226 32 G HA3 -0.306 3.669 3.960 0.024 0.000 0.226 32 G C 0.175 175.081 174.900 0.010 0.000 0.996 32 G CA 0.076 45.177 45.100 0.001 0.000 0.626 32 G HN 1.068 nan 8.290 nan 0.000 0.509 33 S N -0.891 114.813 115.700 0.006 0.000 2.687 33 S HA 0.776 5.260 4.470 0.024 0.000 0.283 33 S C -0.011 174.587 174.600 -0.002 0.000 1.170 33 S CA -0.139 58.074 58.200 0.021 0.000 1.008 33 S CB 2.491 65.707 63.200 0.027 0.000 1.026 33 S HN 0.958 nan 8.310 nan 0.000 0.541 34 c N 1.297 119.923 118.600 0.042 0.000 2.626 34 c HA 0.823 5.407 4.570 0.024 0.000 0.310 34 c C -0.656 173.469 174.090 0.059 0.000 1.191 34 c CA -0.582 55.751 56.329 0.008 0.000 1.517 34 c CB 1.148 43.786 42.510 0.212 0.000 2.102 34 c HN 0.778 nan 8.230 nan 0.000 0.479 35 V N 2.459 122.348 119.914 -0.042 0.000 2.569 35 V HA 0.343 4.478 4.120 0.024 0.000 0.301 35 V C -1.397 174.733 176.094 0.060 0.000 1.044 35 V CA -0.555 61.783 62.300 0.063 0.000 0.874 35 V CB 1.298 33.123 31.823 0.004 0.000 1.002 35 V HN 0.790 nan 8.190 nan 0.000 0.424 36 Y N 3.316 123.689 120.300 0.123 0.000 2.383 36 Y HA 0.468 5.033 4.550 0.024 0.000 0.344 36 Y C 0.309 176.267 175.900 0.096 0.000 0.986 36 Y CA -0.469 57.734 58.100 0.172 0.000 1.175 36 Y CB 1.621 40.199 38.460 0.196 0.000 1.152 36 Y HN 0.389 nan 8.280 nan 0.000 0.511 37 V N 6.613 126.639 119.914 0.186 0.000 2.333 37 V HA 0.249 4.384 4.120 0.024 0.000 0.274 37 V C 0.077 176.261 176.094 0.151 0.000 1.028 37 V CA -0.670 61.698 62.300 0.113 0.000 0.851 37 V CB 0.402 32.236 31.823 0.019 0.000 1.000 37 V HN 0.568 nan 8.190 nan 0.000 0.456 38 I N 5.475 126.140 120.570 0.158 0.000 2.287 38 I HA 0.442 4.626 4.170 0.024 0.000 0.290 38 I C 0.300 176.497 176.117 0.132 0.000 1.069 38 I CA 0.465 61.859 61.300 0.156 0.000 1.237 38 I CB 0.333 38.419 38.000 0.144 0.000 1.418 38 I HN 0.668 nan 8.210 nan 0.000 0.481 39 D N 2.322 122.800 120.400 0.130 0.000 4.512 39 D HA 0.032 4.687 4.640 0.024 0.000 0.329 39 D C 0.953 177.312 176.300 0.099 0.000 1.683 39 D CA 0.201 54.278 54.000 0.128 0.000 0.980 39 D CB 0.890 41.776 40.800 0.143 0.000 1.476 39 D HN 0.364 nan 8.370 nan 0.000 0.668 40 T N -0.883 113.715 114.554 0.073 0.000 3.129 40 T HA 0.482 4.846 4.350 0.024 0.000 0.251 40 T C 1.004 175.705 174.700 0.003 0.000 1.117 40 T CA 1.228 63.334 62.100 0.010 0.000 1.034 40 T CB 0.208 69.065 68.868 -0.019 0.000 0.968 40 T HN 0.837 nan 8.240 nan 0.000 0.526 41 G N 0.580 109.394 108.800 0.023 0.000 2.498 41 G HA2 0.156 4.131 3.960 0.024 0.000 0.651 41 G HA3 0.156 4.131 3.960 0.024 0.000 0.651 41 G C -1.340 173.545 174.900 -0.025 0.000 1.284 41 G CA -0.628 44.477 45.100 0.007 0.000 0.950 41 G HN 0.568 nan 8.290 nan 0.000 0.511 42 I N -0.325 120.218 120.570 -0.045 0.000 2.722 42 I HA 0.377 4.561 4.170 0.024 0.000 0.295 42 I C 0.023 176.130 176.117 -0.018 0.000 1.161 42 I CA -0.669 60.590 61.300 -0.068 0.000 1.032 42 I CB 2.454 40.328 38.000 -0.210 0.000 1.244 42 I HN 0.685 nan 8.210 nan 0.000 0.421 43 E N 4.379 124.631 120.200 0.087 0.000 1.802 43 E HA 0.282 4.646 4.350 0.024 0.000 0.265 43 E C 0.997 177.732 176.600 0.225 0.000 1.168 43 E CA -0.066 56.416 56.400 0.138 0.000 1.033 43 E CB 0.757 30.562 29.700 0.174 0.000 1.095 43 E HN 0.784 nan 8.360 nan 0.000 0.436 44 A N 2.851 125.720 122.820 0.082 0.000 1.997 44 A HA -0.237 4.097 4.320 0.024 0.000 0.221 44 A C 2.117 179.813 177.584 0.186 0.000 1.172 44 A CA 1.970 54.041 52.037 0.057 0.000 0.645 44 A CB -0.452 18.532 19.000 -0.027 0.000 0.813 44 A HN 0.613 nan 8.150 nan 0.000 0.454 45 S N -1.342 114.454 115.700 0.160 0.000 2.603 45 S HA -0.021 4.463 4.470 0.024 0.000 0.220 45 S C 0.578 175.282 174.600 0.173 0.000 0.967 45 S CA 0.084 58.364 58.200 0.134 0.000 0.920 45 S CB -0.766 62.476 63.200 0.070 0.000 0.773 45 S HN 0.696 nan 8.310 nan 0.000 0.529 46 H N 2.968 122.140 119.070 0.170 0.000 2.886 46 H HA 0.185 4.755 4.556 0.023 0.000 0.329 46 H C -1.353 173.986 175.328 0.018 0.000 1.044 46 H CA -1.297 54.789 56.048 0.064 0.000 1.456 46 H CB 0.946 30.692 29.762 -0.026 0.000 1.464 46 H HN 0.062 nan 8.280 nan 0.000 0.573 47 P HA -0.229 nan 4.420 nan 0.000 0.217 47 P C 0.813 178.186 177.300 0.121 0.000 1.148 47 P CA 1.239 64.423 63.100 0.140 0.000 0.834 47 P CB 0.327 32.067 31.700 0.066 0.000 0.783 48 E N -1.794 118.467 120.200 0.101 0.000 2.478 48 E HA -0.049 4.315 4.350 0.024 0.000 0.198 48 E C 1.155 177.564 176.600 -0.318 0.000 1.046 48 E CA 0.667 56.919 56.400 -0.248 0.000 0.870 48 E CB -0.296 29.085 29.700 -0.531 0.000 0.818 48 E HN 0.374 nan 8.360 nan 0.000 0.527 49 F N 0.464 120.411 119.950 -0.005 0.000 2.731 49 F HA 0.133 4.676 4.527 0.026 0.000 0.298 49 F C 0.557 176.341 175.800 -0.025 0.000 1.106 49 F CA -0.170 57.805 58.000 -0.042 0.000 1.329 49 F CB 0.112 39.087 39.000 -0.042 0.000 1.100 49 F HN -0.116 nan 8.300 nan 0.000 0.592 50 E N -0.035 120.254 120.200 0.148 0.000 2.294 50 E HA -0.260 4.104 4.350 0.024 0.000 0.228 50 E C 1.518 178.165 176.600 0.079 0.000 1.253 50 E CA 0.407 56.859 56.400 0.087 0.000 0.716 50 E CB -1.828 27.901 29.700 0.048 0.000 1.184 50 E HN 0.599 nan 8.360 nan 0.000 0.374 51 G N -0.085 108.775 108.800 0.100 0.000 2.184 51 G HA2 -0.434 3.540 3.960 0.024 0.000 0.264 51 G HA3 -0.434 3.540 3.960 0.024 0.000 0.264 51 G C 0.718 175.625 174.900 0.012 0.000 0.975 51 G CA 0.582 45.714 45.100 0.052 0.000 0.642 51 G HN 0.423 nan 8.290 nan 0.000 0.536 52 R N 0.324 120.828 120.500 0.007 0.000 2.319 52 R HA 0.511 4.865 4.340 0.024 0.000 0.204 52 R C 1.046 177.232 176.300 -0.189 0.000 0.954 52 R CA 0.748 56.801 56.100 -0.078 0.000 1.066 52 R CB 0.255 30.521 30.300 -0.057 0.000 0.991 52 R HN 0.611 nan 8.270 nan 0.000 0.486 53 A N 1.290 123.992 122.820 -0.197 0.000 2.374 53 A HA 0.565 4.899 4.320 0.024 0.000 0.317 53 A C -1.039 176.420 177.584 -0.207 0.000 1.094 53 A CA -0.765 51.060 52.037 -0.353 0.000 0.765 53 A CB 1.354 19.957 19.000 -0.662 0.000 1.268 53 A HN 0.190 nan 8.150 nan 0.000 0.438 54 Q N 1.103 120.803 119.800 -0.165 0.000 2.426 54 Q HA 0.585 4.939 4.340 0.024 0.000 0.278 54 Q C -1.213 174.805 176.000 0.031 0.000 1.007 54 Q CA -0.915 54.872 55.803 -0.026 0.000 0.850 54 Q CB 1.162 29.926 28.738 0.044 0.000 1.427 54 Q HN 0.512 nan 8.270 nan 0.000 0.391 55 M N 1.618 121.229 119.600 0.018 0.000 2.217 55 M HA 0.219 4.713 4.480 0.024 0.000 0.354 55 M C -0.023 176.301 176.300 0.040 0.000 1.225 55 M CA -0.167 55.146 55.300 0.021 0.000 1.137 55 M CB 1.386 33.984 32.600 -0.002 0.000 1.576 55 M HN 0.817 nan 8.290 nan 0.000 0.461 56 V N 2.093 122.030 119.914 0.037 0.000 3.497 56 V HA 0.170 4.304 4.120 0.024 0.000 0.272 56 V C -0.307 175.734 176.094 -0.089 0.000 1.474 56 V CA 0.465 62.781 62.300 0.027 0.000 1.025 56 V CB 0.593 32.459 31.823 0.072 0.000 0.820 56 V HN 0.879 nan 8.190 nan 0.000 0.437 57 K N 0.557 120.841 120.400 -0.194 0.000 2.583 57 K HA 0.480 4.815 4.320 0.024 0.000 0.260 57 K C -1.178 175.190 176.600 -0.387 0.000 0.931 57 K CA 0.013 56.013 56.287 -0.479 0.000 0.849 57 K CB 1.569 33.425 32.500 -1.074 0.000 1.347 57 K HN 0.092 nan 8.250 nan 0.000 0.425 58 T N 2.647 116.942 114.554 -0.431 0.000 2.893 58 T HA 0.403 4.768 4.350 0.024 0.000 0.291 58 T C -0.174 174.216 174.700 -0.516 0.000 1.028 58 T CA -0.422 61.525 62.100 -0.255 0.000 0.995 58 T CB 0.928 69.733 68.868 -0.105 0.000 1.051 58 T HN 0.456 nan 8.240 nan 0.000 0.470 59 Y N -0.512 119.671 120.300 -0.195 0.000 2.485 59 Y HA 0.364 4.928 4.550 0.024 0.000 0.260 59 Y C 0.014 175.387 175.900 -0.879 0.000 1.173 59 Y CA -0.647 57.156 58.100 -0.495 0.000 1.252 59 Y CB -0.057 38.084 38.460 -0.532 0.000 1.123 59 Y HN 0.603 nan 8.280 nan 0.000 0.524 60 Y N -2.933 117.279 120.300 -0.147 0.000 2.679 60 Y HA 0.187 4.752 4.550 0.025 0.000 0.331 60 Y C 0.874 176.540 175.900 -0.390 0.000 1.183 60 Y CA -1.374 56.544 58.100 -0.302 0.000 1.290 60 Y CB 0.001 38.402 38.460 -0.098 0.000 1.489 60 Y HN -0.131 nan 8.280 nan 0.000 0.583 61 Y N -0.888 119.485 120.300 0.122 0.000 2.293 61 Y HA -0.035 4.529 4.550 0.024 0.000 0.291 61 Y C 1.377 177.299 175.900 0.037 0.000 1.137 61 Y CA 1.121 59.252 58.100 0.053 0.000 1.202 61 Y CB -0.156 38.338 38.460 0.057 0.000 0.990 61 Y HN 0.302 nan 8.280 nan 0.000 0.537 62 S N -1.147 114.670 115.700 0.196 0.000 2.634 62 S HA 0.386 4.870 4.470 0.024 0.000 0.296 62 S C 0.788 175.431 174.600 0.073 0.000 1.104 62 S CA -0.242 58.026 58.200 0.113 0.000 0.920 62 S CB 1.241 64.510 63.200 0.115 0.000 1.111 62 S HN 0.159 nan 8.310 nan 0.000 0.493 63 S N 1.530 117.253 115.700 0.037 0.000 2.535 63 S HA 0.216 4.701 4.470 0.024 0.000 0.214 63 S C 0.717 175.331 174.600 0.022 0.000 0.980 63 S CA -0.286 57.925 58.200 0.018 0.000 0.907 63 S CB -0.239 62.956 63.200 -0.009 0.000 0.790 63 S HN 0.702 nan 8.310 nan 0.000 0.510 64 R N 2.219 122.735 120.500 0.027 0.000 2.679 64 R HA 0.117 4.471 4.340 0.024 0.000 0.268 64 R C -0.813 175.487 176.300 -0.000 0.000 1.044 64 R CA 0.042 56.150 56.100 0.014 0.000 1.105 64 R CB 0.168 30.480 30.300 0.019 0.000 0.989 64 R HN 0.058 nan 8.270 nan 0.000 0.447 65 D N 2.806 123.194 120.400 -0.021 0.000 2.468 65 D HA 0.168 4.823 4.640 0.024 0.000 0.218 65 D C 0.392 176.647 176.300 -0.075 0.000 1.155 65 D CA -0.077 53.890 54.000 -0.055 0.000 0.924 65 D CB 0.775 41.532 40.800 -0.072 0.000 1.029 65 D HN 0.690 nan 8.370 nan 0.000 0.515 66 G N 3.350 112.112 108.800 -0.064 0.000 3.189 66 G HA2 -0.130 3.845 3.960 0.024 0.000 0.225 66 G HA3 -0.130 3.845 3.960 0.024 0.000 0.225 66 G C 1.119 175.972 174.900 -0.078 0.000 1.159 66 G CA -0.295 44.771 45.100 -0.056 0.000 0.763 66 G HN 0.457 nan 8.290 nan 0.000 0.549 67 N N 0.401 119.027 118.700 -0.122 0.000 2.413 67 N HA 0.132 4.886 4.740 0.024 0.000 0.193 67 N C 1.807 177.113 175.510 -0.339 0.000 1.043 67 N CA 1.650 54.623 53.050 -0.128 0.000 0.910 67 N CB 0.388 38.822 38.487 -0.088 0.000 1.111 67 N HN 0.299 nan 8.380 nan 0.000 0.452 68 G N 0.276 108.721 108.800 -0.592 0.000 2.278 68 G HA2 -0.246 3.728 3.960 0.024 0.000 0.210 68 G HA3 -0.246 3.728 3.960 0.024 0.000 0.210 68 G C 0.924 175.338 174.900 -0.810 0.000 1.000 68 G CA 0.501 44.820 45.100 -1.302 0.000 0.635 68 G HN 0.600 nan 8.290 nan 0.000 0.495 69 H N 1.157 119.968 119.070 -0.430 0.000 2.289 69 H HA -0.141 4.429 4.556 0.024 0.000 0.296 69 H C 2.752 178.062 175.328 -0.030 0.000 1.091 69 H CA 2.687 58.691 56.048 -0.073 0.000 1.274 69 H CB -0.535 29.226 29.762 -0.003 0.000 1.364 69 H HN 0.459 nan 8.280 nan 0.000 0.490 70 G N -0.616 108.208 108.800 0.041 0.000 2.440 70 G HA2 -0.277 3.697 3.960 0.024 0.000 0.218 70 G HA3 -0.277 3.697 3.960 0.024 0.000 0.218 70 G C 1.763 176.647 174.900 -0.027 0.000 1.154 70 G CA 1.386 46.486 45.100 0.000 0.000 0.767 70 G HN 0.433 nan 8.290 nan 0.000 0.552 71 T N -0.369 114.152 114.554 -0.055 0.000 2.821 71 T HA -0.085 4.280 4.350 0.024 0.000 0.267 71 T C 2.001 176.747 174.700 0.078 0.000 1.046 71 T CA 1.113 63.239 62.100 0.044 0.000 1.139 71 T CB -0.383 68.472 68.868 -0.022 0.000 0.871 71 T HN 0.395 nan 8.240 nan 0.000 0.454 72 H N 0.288 119.338 119.070 -0.034 0.000 2.319 72 H HA -0.116 4.453 4.556 0.022 0.000 0.299 72 H C 2.340 177.647 175.328 -0.034 0.000 1.092 72 H CA 1.764 57.840 56.048 0.048 0.000 1.302 72 H CB -0.342 29.534 29.762 0.190 0.000 1.373 72 H HN 0.362 nan 8.280 nan 0.000 0.497 73 C N 0.623 119.928 119.300 0.009 0.000 2.462 73 C HA -0.026 4.449 4.460 0.024 0.000 0.278 73 C C 3.236 178.196 174.990 -0.050 0.000 1.253 73 C CA 0.966 59.947 59.018 -0.061 0.000 1.713 73 C CB -1.237 26.423 27.740 -0.134 0.000 2.049 73 C HN 0.697 nan 8.230 nan 0.000 0.477 74 A N 0.844 123.656 122.820 -0.014 0.000 1.940 74 A HA 0.007 4.341 4.320 0.024 0.000 0.219 74 A C 2.363 180.023 177.584 0.126 0.000 1.176 74 A CA 2.222 54.258 52.037 -0.001 0.000 0.631 74 A CB -1.238 17.678 19.000 -0.141 0.000 0.814 74 A HN 0.590 nan 8.150 nan 0.000 0.446 75 G N -1.421 107.452 108.800 0.122 0.000 2.402 75 G HA2 -0.118 3.856 3.960 0.024 0.000 0.216 75 G HA3 -0.118 3.856 3.960 0.024 0.000 0.216 75 G C 1.530 176.360 174.900 -0.118 0.000 1.162 75 G CA 1.535 46.635 45.100 -0.000 0.000 0.777 75 G HN 0.428 nan 8.290 nan 0.000 0.539 76 T N 0.707 115.129 114.554 -0.220 0.000 2.962 76 T HA -0.024 4.341 4.350 0.024 0.000 0.270 76 T C 2.511 177.030 174.700 -0.301 0.000 1.088 76 T CA 0.913 62.811 62.100 -0.336 0.000 1.127 76 T CB 0.008 68.630 68.868 -0.410 0.000 0.883 76 T HN 0.079 nan 8.240 nan 0.000 0.493 77 V N 0.434 120.246 119.914 -0.171 0.000 2.283 77 V HA 0.163 4.297 4.120 0.024 0.000 0.243 77 V C 1.982 178.024 176.094 -0.088 0.000 1.039 77 V CA 1.719 63.950 62.300 -0.114 0.000 1.016 77 V CB -0.396 31.388 31.823 -0.065 0.000 0.650 77 V HN 0.558 nan 8.190 nan 0.000 0.449 78 G N -0.057 108.722 108.800 -0.035 0.000 5.602 78 G HA2 0.275 4.249 3.960 0.024 0.000 0.197 78 G HA3 0.275 4.249 3.960 0.024 0.000 0.197 78 G C 0.014 174.950 174.900 0.060 0.000 0.705 78 G CA 0.456 45.548 45.100 -0.013 0.000 0.662 78 G HN 0.501 nan 8.290 nan 0.000 0.365 79 S N -0.705 115.008 115.700 0.021 0.000 2.655 79 S HA 0.430 4.915 4.470 0.024 0.000 0.265 79 S C 1.448 175.958 174.600 -0.149 0.000 1.240 79 S CA -0.491 57.656 58.200 -0.088 0.000 0.986 79 S CB 2.193 65.195 63.200 -0.330 0.000 0.985 79 S HN 0.291 nan 8.310 nan 0.000 0.562 80 R N -0.083 120.304 120.500 -0.188 0.000 2.075 80 R HA -0.084 4.270 4.340 0.024 0.000 0.232 80 R C 1.658 177.772 176.300 -0.309 0.000 1.126 80 R CA 1.914 57.898 56.100 -0.193 0.000 0.963 80 R CB -0.986 29.221 30.300 -0.155 0.000 0.858 80 R HN 0.834 nan 8.270 nan 0.000 0.435 81 T N -0.592 113.634 114.554 -0.546 0.000 2.976 81 T HA -0.021 4.343 4.350 0.024 0.000 0.257 81 T C 0.708 174.893 174.700 -0.858 0.000 1.051 81 T CA 0.907 62.491 62.100 -0.859 0.000 1.141 81 T CB -0.080 67.998 68.868 -1.317 0.000 0.881 81 T HN 0.305 nan 8.240 nan 0.000 0.461 82 Y N 1.242 121.419 120.300 -0.205 0.000 2.485 82 Y HA 0.541 5.102 4.550 0.018 0.000 0.260 82 Y C 1.331 177.045 175.900 -0.310 0.000 1.173 82 Y CA -1.359 56.590 58.100 -0.251 0.000 1.252 82 Y CB -0.022 38.271 38.460 -0.279 0.000 1.123 82 Y HN 0.128 nan 8.280 nan 0.000 0.524 83 G N -0.618 108.060 108.800 -0.203 0.000 2.417 83 G HA2 0.424 4.398 3.960 0.024 0.000 0.334 83 G HA3 0.424 4.398 3.960 0.024 0.000 0.334 83 G C 0.508 175.233 174.900 -0.291 0.000 1.150 83 G CA -0.442 44.517 45.100 -0.235 0.000 0.923 83 G HN -0.003 nan 8.290 nan 0.000 0.485 84 V N 0.870 120.600 119.914 -0.307 0.000 2.358 84 V HA -0.037 4.097 4.120 0.024 0.000 0.246 84 V C 1.187 177.192 176.094 -0.147 0.000 1.047 84 V CA 1.098 63.226 62.300 -0.286 0.000 1.035 84 V CB -0.024 31.654 31.823 -0.242 0.000 0.658 84 V HN 0.335 nan 8.190 nan 0.000 0.452 85 V N 0.946 120.804 119.914 -0.093 0.000 2.276 85 V HA 0.283 4.418 4.120 0.024 0.000 0.268 85 V C 1.003 177.077 176.094 -0.034 0.000 1.032 85 V CA -0.510 61.790 62.300 -0.001 0.000 0.810 85 V CB 0.960 32.809 31.823 0.044 0.000 1.060 85 V HN 0.373 nan 8.190 nan 0.000 0.446 86 K N 2.781 123.134 120.400 -0.078 0.000 2.519 86 K HA -0.042 4.292 4.320 0.024 0.000 0.196 86 K C 0.962 177.557 176.600 -0.009 0.000 1.041 86 K CA 0.963 57.213 56.287 -0.063 0.000 0.954 86 K CB 0.199 32.632 32.500 -0.111 0.000 0.774 86 K HN 0.483 nan 8.250 nan 0.000 0.480 87 K N -0.083 120.323 120.400 0.011 0.000 2.501 87 K HA 0.066 4.401 4.320 0.024 0.000 0.204 87 K C 0.065 176.655 176.600 -0.017 0.000 1.067 87 K CA -0.109 56.182 56.287 0.008 0.000 1.060 87 K CB 1.329 33.846 32.500 0.028 0.000 0.873 87 K HN -0.081 nan 8.250 nan 0.000 0.540 88 T N 0.678 115.217 114.554 -0.025 0.000 2.802 88 T HA 0.009 4.374 4.350 0.024 0.000 0.305 88 T C -0.265 174.353 174.700 -0.136 0.000 1.053 88 T CA -0.017 62.046 62.100 -0.063 0.000 1.058 88 T CB 0.763 69.601 68.868 -0.050 0.000 0.988 88 T HN -0.005 nan 8.240 nan 0.000 0.539 89 Q N 2.558 122.224 119.800 -0.223 0.000 2.296 89 Q HA 0.489 4.843 4.340 0.024 0.000 0.257 89 Q C -1.334 174.298 176.000 -0.614 0.000 0.942 89 Q CA -0.056 55.493 55.803 -0.423 0.000 0.939 89 Q CB 0.374 28.840 28.738 -0.452 0.000 1.198 89 Q HN 0.563 nan 8.270 nan 0.000 0.429 90 L N 4.675 125.505 121.223 -0.654 0.000 2.307 90 L HA 0.583 4.937 4.340 0.024 0.000 0.284 90 L C -0.853 175.579 176.870 -0.730 0.000 1.023 90 L CA -0.599 53.883 54.840 -0.596 0.000 0.810 90 L CB 0.825 42.606 42.059 -0.464 0.000 1.231 90 L HN 0.560 nan 8.230 nan 0.000 0.423 91 F N 0.494 120.263 119.950 -0.302 0.000 2.540 91 F HA 0.659 5.201 4.527 0.025 0.000 0.317 91 F C 0.660 176.364 175.800 -0.160 0.000 1.104 91 F CA -0.942 56.866 58.000 -0.319 0.000 0.913 91 F CB 2.100 40.709 39.000 -0.651 0.000 1.170 91 F HN 0.371 nan 8.300 nan 0.000 0.450 92 G N 1.598 110.464 108.800 0.110 0.000 2.372 92 G HA2 0.577 4.551 3.960 0.024 0.000 0.323 92 G HA3 0.577 4.551 3.960 0.024 0.000 0.323 92 G C -1.664 173.312 174.900 0.126 0.000 1.152 92 G CA -0.678 44.469 45.100 0.079 0.000 0.906 92 G HN 0.460 nan 8.290 nan 0.000 0.460 93 V N 2.700 122.712 119.914 0.165 0.000 2.326 93 V HA 0.325 4.459 4.120 0.024 0.000 0.281 93 V C 0.260 176.450 176.094 0.160 0.000 1.015 93 V CA -1.018 61.381 62.300 0.166 0.000 0.823 93 V CB 1.339 33.326 31.823 0.274 0.000 1.009 93 V HN 0.780 nan 8.190 nan 0.000 0.436 94 K N 4.066 124.553 120.400 0.144 0.000 2.219 94 K HA 0.309 4.643 4.320 0.024 0.000 0.280 94 K C 0.675 177.507 176.600 0.386 0.000 1.104 94 K CA -0.198 56.211 56.287 0.202 0.000 0.925 94 K CB 0.983 33.576 32.500 0.155 0.000 1.261 94 K HN 0.660 nan 8.250 nan 0.000 0.445 95 V N 2.316 122.413 119.914 0.306 0.000 3.643 95 V HA 0.274 4.408 4.120 0.024 0.000 0.280 95 V C 0.192 176.473 176.094 0.312 0.000 1.351 95 V CA -0.204 62.269 62.300 0.288 0.000 1.073 95 V CB -0.342 31.525 31.823 0.073 0.000 0.863 95 V HN 0.450 nan 8.190 nan 0.000 0.436 96 L N 2.173 123.495 121.223 0.165 0.000 2.334 96 L HA 0.624 4.978 4.340 0.024 0.000 0.273 96 L C -0.303 176.343 176.870 -0.372 0.000 1.013 96 L CA -0.859 53.959 54.840 -0.038 0.000 0.816 96 L CB 1.701 43.743 42.059 -0.028 0.000 1.278 96 L HN 0.277 nan 8.230 nan 0.000 0.431 97 D N -0.727 119.321 120.400 -0.588 0.000 2.383 97 D HA 0.018 4.673 4.640 0.024 0.000 0.248 97 D C 0.323 176.434 176.300 -0.315 0.000 1.170 97 D CA -0.509 53.042 54.000 -0.747 0.000 0.977 97 D CB 0.637 40.989 40.800 -0.745 0.000 1.120 97 D HN 0.381 nan 8.370 nan 0.000 0.481 98 D N -0.597 119.668 120.400 -0.224 0.000 2.411 98 D HA -0.117 4.538 4.640 0.024 0.000 0.226 98 D C 0.431 176.676 176.300 -0.092 0.000 0.988 98 D CA 0.597 54.526 54.000 -0.117 0.000 0.938 98 D CB -0.096 40.664 40.800 -0.068 0.000 0.883 98 D HN 0.336 nan 8.370 nan 0.000 0.525 99 N N -0.751 117.886 118.700 -0.106 0.000 2.220 99 N HA 0.099 4.853 4.740 0.024 0.000 0.195 99 N C 1.313 176.770 175.510 -0.089 0.000 1.123 99 N CA 0.697 53.702 53.050 -0.075 0.000 0.874 99 N CB 1.392 39.841 38.487 -0.064 0.000 0.995 99 N HN 0.204 nan 8.380 nan 0.000 0.498 100 G N 0.667 109.395 108.800 -0.119 0.000 2.157 100 G HA2 -0.265 3.710 3.960 0.024 0.000 0.239 100 G HA3 -0.265 3.710 3.960 0.024 0.000 0.239 100 G C 0.167 174.991 174.900 -0.127 0.000 0.982 100 G CA 0.529 45.541 45.100 -0.147 0.000 0.650 100 G HN 0.477 nan 8.290 nan 0.000 0.527 101 S N -0.967 114.667 115.700 -0.111 0.000 2.767 101 S HA 1.012 5.496 4.470 0.024 0.000 0.300 101 S C 0.336 174.904 174.600 -0.053 0.000 1.123 101 S CA 0.117 58.270 58.200 -0.078 0.000 0.992 101 S CB 2.743 65.903 63.200 -0.067 0.000 1.138 101 S HN 2.038 nan 8.310 nan 0.000 0.550 102 G N -1.561 107.228 108.800 -0.018 0.000 2.356 102 G HA2 0.555 4.530 3.960 0.024 0.000 0.294 102 G HA3 0.555 4.530 3.960 0.024 0.000 0.294 102 G C -1.450 173.454 174.900 0.006 0.000 1.423 102 G CA -0.162 44.968 45.100 0.050 0.000 0.806 102 G HN 1.044 nan 8.290 nan 0.000 0.527 103 Q N -0.885 118.933 119.800 0.030 0.000 2.222 103 Q HA 0.626 4.981 4.340 0.024 0.000 0.252 103 Q C 0.840 176.904 176.000 0.107 0.000 0.926 103 Q CA -0.832 54.969 55.803 -0.003 0.000 0.899 103 Q CB 0.659 29.396 28.738 -0.002 0.000 1.250 103 Q HN 0.709 nan 8.270 nan 0.000 0.441 104 Y N 0.896 121.169 120.300 -0.044 0.000 2.207 104 Y HA -0.229 4.335 4.550 0.024 0.000 0.287 104 Y C 2.903 178.755 175.900 -0.079 0.000 1.156 104 Y CA 2.319 60.385 58.100 -0.057 0.000 1.182 104 Y CB -0.729 37.700 38.460 -0.051 0.000 0.979 104 Y HN 0.836 nan 8.280 nan 0.000 0.521 105 S N -1.706 114.050 115.700 0.093 0.000 2.399 105 S HA -0.197 4.287 4.470 0.024 0.000 0.231 105 S C 2.147 176.688 174.600 -0.099 0.000 1.022 105 S CA 1.618 59.812 58.200 -0.010 0.000 0.983 105 S CB -1.044 62.149 63.200 -0.012 0.000 0.803 105 S HN 0.550 nan 8.310 nan 0.000 0.480 106 T N 1.584 116.056 114.554 -0.137 0.000 2.894 106 T HA 0.019 4.383 4.350 0.024 0.000 0.258 106 T C 1.861 176.348 174.700 -0.355 0.000 1.043 106 T CA 0.914 62.797 62.100 -0.361 0.000 1.141 106 T CB -0.729 67.905 68.868 -0.390 0.000 0.873 106 T HN 0.535 nan 8.240 nan 0.000 0.449 107 I N 0.243 120.737 120.570 -0.126 0.000 2.202 107 I HA 0.076 4.260 4.170 0.024 0.000 0.242 107 I C 2.187 178.246 176.117 -0.097 0.000 1.091 107 I CA 1.435 62.696 61.300 -0.065 0.000 1.368 107 I CB -0.584 37.451 38.000 0.059 0.000 1.058 107 I HN 0.287 nan 8.210 nan 0.000 0.410 108 I N 1.325 121.835 120.570 -0.100 0.000 2.202 108 I HA -0.221 3.963 4.170 0.024 0.000 0.242 108 I C 2.792 178.859 176.117 -0.082 0.000 1.091 108 I CA 1.421 62.663 61.300 -0.095 0.000 1.368 108 I CB -0.672 37.275 38.000 -0.088 0.000 1.058 108 I HN 0.388 nan 8.210 nan 0.000 0.410 109 A N 0.786 123.534 122.820 -0.121 0.000 1.972 109 A HA -0.131 4.203 4.320 0.024 0.000 0.219 109 A C 2.402 180.001 177.584 0.026 0.000 1.169 109 A CA 1.861 53.854 52.037 -0.074 0.000 0.635 109 A CB -1.364 17.545 19.000 -0.151 0.000 0.810 109 A HN 0.481 nan 8.150 nan 0.000 0.446 110 G N -0.660 108.090 108.800 -0.083 0.000 2.402 110 G HA2 -0.199 3.776 3.960 0.024 0.000 0.216 110 G HA3 -0.199 3.776 3.960 0.024 0.000 0.216 110 G C 1.646 176.655 174.900 0.181 0.000 1.162 110 G CA 1.127 46.307 45.100 0.134 0.000 0.777 110 G HN 0.465 nan 8.290 nan 0.000 0.539 111 M N 0.630 120.264 119.600 0.055 0.000 2.067 111 M HA -0.040 4.455 4.480 0.024 0.000 0.260 111 M C 2.143 178.441 176.300 -0.002 0.000 1.069 111 M CA 1.465 56.770 55.300 0.008 0.000 1.117 111 M CB -0.390 32.191 32.600 -0.032 0.000 1.334 111 M HN 0.087 nan 8.290 nan 0.000 0.407 112 D N 0.134 120.543 120.400 0.015 0.000 2.144 112 D HA -0.142 4.513 4.640 0.024 0.000 0.199 112 D C 1.688 177.991 176.300 0.004 0.000 0.984 112 D CA 1.123 55.122 54.000 -0.002 0.000 0.834 112 D CB -0.435 40.370 40.800 0.009 0.000 0.955 112 D HN 0.270 nan 8.370 nan 0.000 0.465 113 F N 2.116 122.058 119.950 -0.015 0.000 2.025 113 F HA -0.296 4.245 4.527 0.024 0.000 0.297 113 F C 2.280 178.032 175.800 -0.079 0.000 1.132 113 F CA 1.493 59.494 58.000 0.002 0.000 1.191 113 F CB -0.527 38.533 39.000 0.101 0.000 0.963 113 F HN -0.221 nan 8.300 nan 0.000 0.481 114 V N 1.063 120.868 119.914 -0.181 0.000 2.282 114 V HA -0.373 3.761 4.120 0.024 0.000 0.249 114 V C 2.810 178.624 176.094 -0.466 0.000 1.057 114 V CA 2.080 64.074 62.300 -0.509 0.000 1.032 114 V CB -1.863 29.681 31.823 -0.464 0.000 0.645 114 V HN 0.591 nan 8.190 nan 0.000 0.447 115 A N -0.604 122.048 122.820 -0.280 0.000 1.917 115 A HA -0.288 4.047 4.320 0.024 0.000 0.219 115 A C 2.572 180.019 177.584 -0.228 0.000 1.182 115 A CA 2.662 54.576 52.037 -0.205 0.000 0.633 115 A CB -0.790 18.132 19.000 -0.129 0.000 0.819 115 A HN 0.527 nan 8.150 nan 0.000 0.448 116 S N -0.810 114.726 115.700 -0.273 0.000 2.362 116 S HA -0.158 4.326 4.470 0.024 0.000 0.221 116 S C 1.819 176.217 174.600 -0.337 0.000 1.032 116 S CA 1.510 59.550 58.200 -0.267 0.000 0.973 116 S CB -0.452 62.606 63.200 -0.236 0.000 0.849 116 S HN 0.616 nan 8.310 nan 0.000 0.465 117 D N 1.336 121.397 120.400 -0.565 0.000 2.182 117 D HA -0.171 4.483 4.640 0.024 0.000 0.201 117 D C 2.101 178.252 176.300 -0.249 0.000 0.986 117 D CA 1.520 55.202 54.000 -0.530 0.000 0.847 117 D CB -0.207 40.022 40.800 -0.952 0.000 0.942 117 D HN 0.672 nan 8.370 nan 0.000 0.467 118 K N 0.003 120.281 120.400 -0.202 0.000 2.209 118 K HA -0.167 4.167 4.320 0.024 0.000 0.204 118 K C 1.218 177.784 176.600 -0.056 0.000 1.048 118 K CA 1.532 57.792 56.287 -0.046 0.000 0.940 118 K CB -0.550 31.930 32.500 -0.032 0.000 0.729 118 K HN 0.223 nan 8.250 nan 0.000 0.451 119 N N 1.580 120.218 118.700 -0.103 0.000 2.512 119 N HA -0.118 4.637 4.740 0.024 0.000 0.183 119 N C 0.452 175.920 175.510 -0.070 0.000 1.073 119 N CA 1.048 54.053 53.050 -0.076 0.000 0.911 119 N CB -0.074 38.367 38.487 -0.078 0.000 0.964 119 N HN 0.513 nan 8.380 nan 0.000 0.447 120 N N -0.223 118.424 118.700 -0.087 0.000 2.291 120 N HA 0.106 4.861 4.740 0.024 0.000 0.244 120 N C -0.691 174.780 175.510 -0.064 0.000 1.216 120 N CA -0.282 52.727 53.050 -0.070 0.000 0.879 120 N CB 0.517 38.957 38.487 -0.078 0.000 1.167 120 N HN -0.134 nan 8.380 nan 0.000 0.515 121 R N 0.184 120.649 120.500 -0.057 0.000 2.778 121 R HA 0.382 4.736 4.340 0.024 0.000 0.277 121 R C -0.978 175.339 176.300 0.029 0.000 0.977 121 R CA -0.647 55.431 56.100 -0.036 0.000 0.950 121 R CB 0.836 31.101 30.300 -0.058 0.000 1.165 121 R HN 0.172 nan 8.270 nan 0.000 0.474 122 N N 0.265 119.005 118.700 0.066 0.000 2.546 122 N HA 0.214 4.968 4.740 0.024 0.000 0.238 122 N C -1.358 174.210 175.510 0.096 0.000 0.984 122 N CA -0.216 52.872 53.050 0.064 0.000 0.935 122 N CB 0.456 38.970 38.487 0.045 0.000 1.122 122 N HN 0.412 nan 8.380 nan 0.000 0.510 123 c N 5.739 124.393 118.600 0.090 0.000 3.003 123 c HA 0.326 4.910 4.570 0.024 0.000 0.241 123 c C -1.106 173.018 174.090 0.056 0.000 1.224 123 c CA -1.061 55.324 56.329 0.094 0.000 1.560 123 c CB 0.400 43.000 42.510 0.150 0.000 1.768 123 c HN 0.654 nan 8.230 nan 0.000 0.440 124 P HA -0.138 nan 4.420 nan 0.000 0.215 124 P C 1.165 178.475 177.300 0.016 0.000 1.153 124 P CA 1.505 64.618 63.100 0.021 0.000 0.853 124 P CB 0.134 31.842 31.700 0.013 0.000 0.788 125 K N -0.244 120.165 120.400 0.015 0.000 2.504 125 K HA 0.422 4.757 4.320 0.024 0.000 0.199 125 K C 1.002 177.612 176.600 0.017 0.000 1.028 125 K CA 0.262 56.552 56.287 0.006 0.000 1.164 125 K CB -0.392 32.106 32.500 -0.004 0.000 0.877 125 K HN 0.268 nan 8.250 nan 0.000 0.508 126 G N -0.265 108.557 108.800 0.035 0.000 2.539 126 G HA2 -0.092 3.882 3.960 0.024 0.000 0.686 126 G HA3 -0.092 3.882 3.960 0.024 0.000 0.686 126 G C -1.389 173.560 174.900 0.081 0.000 1.258 126 G CA -1.007 44.121 45.100 0.046 0.000 0.846 126 G HN -0.066 nan 8.290 nan 0.000 0.647 127 V N 0.484 120.452 119.914 0.091 0.000 2.588 127 V HA 0.749 4.884 4.120 0.024 0.000 0.304 127 V C 0.345 176.512 176.094 0.122 0.000 1.042 127 V CA -0.817 61.572 62.300 0.147 0.000 0.877 127 V CB 1.681 33.608 31.823 0.172 0.000 0.996 127 V HN 1.004 nan 8.190 nan 0.000 0.425 128 V N 2.836 122.845 119.914 0.157 0.000 2.715 128 V HA 0.923 5.058 4.120 0.024 0.000 0.310 128 V C 0.165 176.358 176.094 0.166 0.000 1.054 128 V CA -0.572 61.803 62.300 0.126 0.000 0.928 128 V CB 1.986 33.871 31.823 0.103 0.000 1.007 128 V HN 1.037 nan 8.190 nan 0.000 0.437 129 A N 2.144 125.034 122.820 0.116 0.000 2.356 129 A HA 0.793 5.127 4.320 0.024 0.000 0.310 129 A C -0.446 177.197 177.584 0.098 0.000 1.075 129 A CA -0.485 51.629 52.037 0.127 0.000 0.746 129 A CB 1.776 20.814 19.000 0.063 0.000 1.221 129 A HN 0.738 nan 8.150 nan 0.000 0.443 130 S N 1.799 117.563 115.700 0.107 0.000 2.498 130 S HA 0.657 5.141 4.470 0.024 0.000 0.317 130 S C -1.186 173.464 174.600 0.083 0.000 1.090 130 S CA -0.410 57.837 58.200 0.078 0.000 1.089 130 S CB -0.024 63.212 63.200 0.061 0.000 0.997 130 S HN 0.551 nan 8.310 nan 0.000 0.470 131 L N 4.572 125.839 121.223 0.073 0.000 2.384 131 L HA 0.422 4.777 4.340 0.024 0.000 0.261 131 L C 0.247 177.169 176.870 0.087 0.000 1.024 131 L CA -0.135 54.753 54.840 0.079 0.000 0.899 131 L CB 1.637 43.732 42.059 0.059 0.000 1.243 131 L HN 0.508 nan 8.230 nan 0.000 0.449 132 S N 5.358 121.127 115.700 0.116 0.000 3.812 132 S HA 0.553 5.037 4.470 0.024 0.000 0.195 132 S C -0.181 174.542 174.600 0.205 0.000 1.460 132 S CA -0.357 57.940 58.200 0.161 0.000 1.052 132 S CB -0.509 62.786 63.200 0.159 0.000 1.385 132 S HN 0.469 nan 8.310 nan 0.000 0.490 133 L N -2.161 119.138 121.223 0.128 0.000 2.838 133 L HA 1.015 5.369 4.340 0.024 0.000 0.266 133 L C -0.453 176.476 176.870 0.099 0.000 1.040 133 L CA -0.828 54.075 54.840 0.104 0.000 0.906 133 L CB 1.172 43.293 42.059 0.104 0.000 1.501 133 L HN 0.378 nan 8.230 nan 0.000 0.407 134 G N -1.423 107.450 108.800 0.122 0.000 2.320 134 G HA2 0.670 4.644 3.960 0.024 0.000 0.296 134 G HA3 0.670 4.644 3.960 0.024 0.000 0.296 134 G C -1.035 174.006 174.900 0.234 0.000 1.306 134 G CA 0.224 45.426 45.100 0.170 0.000 0.836 134 G HN 1.591 nan 8.290 nan 0.000 0.517 135 G N -1.915 107.078 108.800 0.322 0.000 2.489 135 G HA2 0.726 4.700 3.960 0.024 0.000 0.305 135 G HA3 0.726 4.700 3.960 0.024 0.000 0.305 135 G C 0.213 175.335 174.900 0.370 0.000 1.311 135 G CA 0.451 45.747 45.100 0.327 0.000 0.813 135 G HN 1.749 nan 8.290 nan 0.000 0.480 136 G N -1.385 107.570 108.800 0.258 0.000 2.630 136 G HA2 0.392 4.367 3.960 0.024 0.000 0.236 136 G HA3 0.392 4.367 3.960 0.024 0.000 0.236 136 G C -0.074 174.909 174.900 0.138 0.000 1.248 136 G CA -0.040 45.125 45.100 0.109 0.000 0.844 136 G HN 0.891 nan 8.290 nan 0.000 0.588 137 Y N 0.817 121.098 120.300 -0.032 0.000 2.881 137 Y HA 0.229 4.793 4.550 0.024 0.000 0.335 137 Y C 0.752 176.668 175.900 0.027 0.000 1.263 137 Y CA 1.301 59.384 58.100 -0.029 0.000 1.572 137 Y CB 0.382 38.794 38.460 -0.080 0.000 1.237 137 Y HN 0.474 nan 8.280 nan 0.000 0.568 138 S N 3.599 118.792 115.700 -0.845 0.000 2.668 138 S HA 0.266 4.751 4.470 0.024 0.000 0.277 138 S C 0.412 174.630 174.600 -0.638 0.000 1.170 138 S CA -0.214 57.688 58.200 -0.497 0.000 0.994 138 S CB 0.780 63.795 63.200 -0.309 0.000 1.051 138 S HN 0.846 nan 8.310 nan 0.000 0.484 139 S N 3.453 118.948 115.700 -0.340 0.000 2.461 139 S HA 0.002 4.486 4.470 0.024 0.000 0.228 139 S C 1.500 176.002 174.600 -0.164 0.000 1.005 139 S CA 1.201 59.284 58.200 -0.196 0.000 0.942 139 S CB -0.243 62.977 63.200 0.032 0.000 0.776 139 S HN 0.541 nan 8.310 nan 0.000 0.514 140 S N 0.727 116.327 115.700 -0.167 0.000 2.425 140 S HA 0.140 4.624 4.470 0.024 0.000 0.225 140 S C 1.770 176.245 174.600 -0.207 0.000 1.024 140 S CA 0.764 58.880 58.200 -0.140 0.000 0.951 140 S CB -0.173 62.964 63.200 -0.104 0.000 0.796 140 S HN 0.423 nan 8.310 nan 0.000 0.498 141 V N 2.532 122.246 119.914 -0.334 0.000 2.346 141 V HA -0.089 4.045 4.120 0.024 0.000 0.244 141 V C 2.075 177.995 176.094 -0.291 0.000 1.037 141 V CA 1.395 63.445 62.300 -0.416 0.000 1.029 141 V CB -0.761 30.595 31.823 -0.778 0.000 0.663 141 V HN 0.350 nan 8.190 nan 0.000 0.454 142 N N 0.170 118.696 118.700 -0.290 0.000 2.061 142 N HA -0.191 4.563 4.740 0.024 0.000 0.193 142 N C 2.135 177.572 175.510 -0.123 0.000 1.030 142 N CA 1.940 54.874 53.050 -0.193 0.000 0.856 142 N CB -0.563 37.805 38.487 -0.199 0.000 1.023 142 N HN 0.370 nan 8.380 nan 0.000 0.424 143 S N -0.275 115.352 115.700 -0.121 0.000 2.356 143 S HA -0.042 4.443 4.470 0.024 0.000 0.223 143 S C 1.922 176.475 174.600 -0.078 0.000 1.032 143 S CA 1.321 59.473 58.200 -0.081 0.000 1.005 143 S CB -0.392 62.763 63.200 -0.074 0.000 0.867 143 S HN 0.446 nan 8.310 nan 0.000 0.449 144 A N 1.026 123.786 122.820 -0.101 0.000 1.933 144 A HA 0.185 4.520 4.320 0.024 0.000 0.218 144 A C 2.359 179.898 177.584 -0.076 0.000 1.175 144 A CA 1.793 53.778 52.037 -0.086 0.000 0.628 144 A CB -1.132 17.810 19.000 -0.097 0.000 0.814 144 A HN 0.686 nan 8.150 nan 0.000 0.444 145 A N -0.372 122.396 122.820 -0.085 0.000 1.969 145 A HA 0.250 4.584 4.320 0.024 0.000 0.218 145 A C 2.403 179.959 177.584 -0.046 0.000 1.169 145 A CA 1.779 53.778 52.037 -0.063 0.000 0.635 145 A CB -0.725 18.236 19.000 -0.065 0.000 0.810 145 A HN 0.947 nan 8.150 nan 0.000 0.445 146 A N -0.407 122.385 122.820 -0.046 0.000 1.930 146 A HA -0.031 4.303 4.320 0.024 0.000 0.215 146 A C 2.234 179.799 177.584 -0.031 0.000 1.176 146 A CA 1.105 53.124 52.037 -0.031 0.000 0.632 146 A CB -0.360 18.625 19.000 -0.025 0.000 0.819 146 A HN 0.493 nan 8.150 nan 0.000 0.445 147 R N -1.070 119.407 120.500 -0.039 0.000 2.066 147 R HA -0.101 4.254 4.340 0.024 0.000 0.232 147 R C 2.119 178.393 176.300 -0.043 0.000 1.131 147 R CA 1.436 57.513 56.100 -0.038 0.000 0.955 147 R CB -0.609 29.665 30.300 -0.043 0.000 0.851 147 R HN 0.476 nan 8.270 nan 0.000 0.432 148 L N 1.513 122.707 121.223 -0.049 0.000 1.989 148 L HA -0.258 4.096 4.340 0.024 0.000 0.211 148 L C 2.444 179.288 176.870 -0.043 0.000 1.071 148 L CA 1.970 56.776 54.840 -0.056 0.000 0.749 148 L CB -0.679 41.345 42.059 -0.059 0.000 0.890 148 L HN 0.094 nan 8.230 nan 0.000 0.431 149 Q N -0.391 119.392 119.800 -0.029 0.000 2.061 149 Q HA -0.201 4.154 4.340 0.024 0.000 0.204 149 Q C 2.300 178.291 176.000 -0.016 0.000 0.984 149 Q CA 2.640 58.434 55.803 -0.016 0.000 0.846 149 Q CB -0.474 28.259 28.738 -0.008 0.000 0.902 149 Q HN 0.737 nan 8.270 nan 0.000 0.421 150 S N -0.693 114.995 115.700 -0.020 0.000 2.423 150 S HA -0.123 4.361 4.470 0.024 0.000 0.231 150 S C 1.953 176.539 174.600 -0.024 0.000 1.014 150 S CA 0.972 59.161 58.200 -0.018 0.000 0.965 150 S CB -0.697 62.493 63.200 -0.017 0.000 0.785 150 S HN 0.507 nan 8.310 nan 0.000 0.495 151 S N 1.137 116.816 115.700 -0.034 0.000 2.507 151 S HA 0.308 4.792 4.470 0.024 0.000 0.235 151 S C 1.421 175.999 174.600 -0.036 0.000 0.988 151 S CA 0.553 58.728 58.200 -0.042 0.000 0.944 151 S CB -0.935 62.228 63.200 -0.062 0.000 0.762 151 S HN 1.689 nan 8.310 nan 0.000 0.526 152 G N -0.258 108.526 108.800 -0.026 0.000 2.288 152 G HA2 -0.099 3.875 3.960 0.024 0.000 0.205 152 G HA3 -0.099 3.875 3.960 0.024 0.000 0.205 152 G C -0.400 174.494 174.900 -0.009 0.000 1.071 152 G CA -0.228 44.863 45.100 -0.015 0.000 0.788 152 G HN 0.709 nan 8.290 nan 0.000 0.491 153 V N 1.933 121.840 119.914 -0.011 0.000 2.604 153 V HA 0.686 4.820 4.120 0.024 0.000 0.305 153 V C 0.657 176.760 176.094 0.015 0.000 1.043 153 V CA -1.026 61.273 62.300 -0.000 0.000 0.888 153 V CB 1.921 33.722 31.823 -0.036 0.000 0.995 153 V HN 0.511 nan 8.190 nan 0.000 0.429 154 M N 5.396 125.018 119.600 0.036 0.000 2.143 154 M HA 0.335 4.829 4.480 0.024 0.000 0.348 154 M C -1.012 175.313 176.300 0.041 0.000 1.375 154 M CA 0.100 55.424 55.300 0.040 0.000 1.124 154 M CB 0.932 33.565 32.600 0.055 0.000 1.669 154 M HN 0.440 nan 8.290 nan 0.000 0.469 155 V N 5.950 125.881 119.914 0.030 0.000 2.385 155 V HA 0.479 4.613 4.120 0.024 0.000 0.269 155 V C 0.383 176.498 176.094 0.034 0.000 1.043 155 V CA -0.617 61.699 62.300 0.027 0.000 0.906 155 V CB 0.631 32.460 31.823 0.009 0.000 0.995 155 V HN 0.918 nan 8.190 nan 0.000 0.467 156 A N 5.666 128.512 122.820 0.043 0.000 2.318 156 A HA 0.877 5.212 4.320 0.024 0.000 0.324 156 A C -0.497 177.111 177.584 0.040 0.000 1.170 156 A CA -0.507 51.556 52.037 0.043 0.000 0.810 156 A CB 1.535 20.566 19.000 0.053 0.000 1.198 156 A HN 1.381 nan 8.150 nan 0.000 0.484 157 V N -0.094 119.840 119.914 0.032 0.000 2.841 157 V HA 0.891 5.025 4.120 0.024 0.000 0.310 157 V C 0.124 176.236 176.094 0.030 0.000 1.090 157 V CA -0.478 61.842 62.300 0.034 0.000 0.930 157 V CB 1.142 32.980 31.823 0.025 0.000 1.014 157 V HN 1.808 nan 8.190 nan 0.000 0.425 158 A N 3.219 126.066 122.820 0.044 0.000 2.477 158 A HA 0.708 5.042 4.320 0.024 0.000 0.246 158 A C 1.515 179.109 177.584 0.016 0.000 1.078 158 A CA 0.299 52.360 52.037 0.040 0.000 0.770 158 A CB 0.722 19.762 19.000 0.066 0.000 1.011 158 A HN 2.218 nan 8.150 nan 0.000 0.494 159 A N 2.244 125.056 122.820 -0.013 0.000 1.969 159 A HA 0.444 4.779 4.320 0.024 0.000 0.218 159 A C 1.518 179.057 177.584 -0.075 0.000 1.169 159 A CA 1.711 53.722 52.037 -0.042 0.000 0.635 159 A CB -0.864 18.080 19.000 -0.093 0.000 0.810 159 A HN 2.853 nan 8.150 nan 0.000 0.445 160 G N -1.714 107.044 108.800 -0.071 0.000 2.515 160 G HA2 -0.010 3.964 3.960 0.024 0.000 0.686 160 G HA3 -0.010 3.964 3.960 0.024 0.000 0.686 160 G C -0.655 174.200 174.900 -0.076 0.000 1.274 160 G CA -0.185 44.822 45.100 -0.155 0.000 0.874 160 G HN 0.268 nan 8.290 nan 0.000 0.631 161 N N 0.838 119.495 118.700 -0.072 0.000 2.380 161 N HA 0.101 4.856 4.740 0.024 0.000 0.255 161 N C 0.832 176.367 175.510 0.042 0.000 1.158 161 N CA -0.234 52.866 53.050 0.084 0.000 0.878 161 N CB 0.200 38.676 38.487 -0.018 0.000 1.138 161 N HN 0.586 nan 8.380 nan 0.000 0.509 162 N N 1.043 119.700 118.700 -0.072 0.000 2.280 162 N HA -0.042 4.713 4.740 0.024 0.000 0.192 162 N C 0.068 175.610 175.510 0.053 0.000 1.109 162 N CA -0.063 52.972 53.050 -0.025 0.000 0.855 162 N CB 0.169 38.580 38.487 -0.126 0.000 0.974 162 N HN 0.091 nan 8.380 nan 0.000 0.482 163 N N 0.667 119.421 118.700 0.091 0.000 2.740 163 N HA -0.209 4.545 4.740 0.024 0.000 0.248 163 N C -0.951 174.658 175.510 0.165 0.000 1.062 163 N CA 0.715 53.877 53.050 0.187 0.000 0.704 163 N CB -1.125 37.479 38.487 0.194 0.000 0.968 163 N HN 0.500 nan 8.380 nan 0.000 0.547 164 A N -0.679 122.082 122.820 -0.099 0.000 2.483 164 A HA 0.522 4.856 4.320 0.024 0.000 0.286 164 A C -0.831 176.399 177.584 -0.590 0.000 1.207 164 A CA -0.406 51.507 52.037 -0.206 0.000 0.764 164 A CB 0.924 19.971 19.000 0.079 0.000 1.341 164 A HN 0.272 nan 8.150 nan 0.000 0.428 165 D N 0.862 121.041 120.400 -0.367 0.000 2.371 165 D HA 0.315 4.969 4.640 0.024 0.000 0.256 165 D C 1.266 177.565 176.300 -0.001 0.000 1.193 165 D CA 0.693 54.528 54.000 -0.276 0.000 0.881 165 D CB 1.393 42.163 40.800 -0.051 0.000 1.143 165 D HN 0.550 nan 8.370 nan 0.000 0.473 166 A N 3.972 126.790 122.820 -0.003 0.000 2.225 166 A HA -0.187 4.147 4.320 0.024 0.000 0.215 166 A C 2.168 179.887 177.584 0.225 0.000 1.164 166 A CA 1.185 53.331 52.037 0.181 0.000 0.710 166 A CB -0.306 18.725 19.000 0.051 0.000 0.780 166 A HN 0.646 nan 8.150 nan 0.000 0.473 167 R N -0.034 120.532 120.500 0.110 0.000 2.200 167 R HA -0.123 4.232 4.340 0.024 0.000 0.234 167 R C 1.382 177.707 176.300 0.041 0.000 1.127 167 R CA 1.646 57.787 56.100 0.068 0.000 0.989 167 R CB -2.073 28.235 30.300 0.013 0.000 0.869 167 R HN 0.834 nan 8.270 nan 0.000 0.459 168 N N -0.519 118.152 118.700 -0.048 0.000 2.083 168 N HA 0.081 4.835 4.740 0.024 0.000 0.190 168 N C -0.693 174.670 175.510 -0.246 0.000 1.047 168 N CA 1.406 54.271 53.050 -0.308 0.000 0.845 168 N CB 0.116 38.352 38.487 -0.417 0.000 1.025 168 N HN 0.532 nan 8.380 nan 0.000 0.428 169 Y N -1.386 119.022 120.300 0.180 0.000 1.793 169 Y HA 0.026 4.592 4.550 0.025 0.000 0.304 169 Y C -1.658 174.278 175.900 0.059 0.000 1.175 169 Y CA -0.868 57.290 58.100 0.097 0.000 1.868 169 Y CB -0.797 37.697 38.460 0.056 0.000 1.207 169 Y HN -0.178 nan 8.280 nan 0.000 0.376 170 S N 5.305 121.068 115.700 0.105 0.000 2.456 170 S HA 0.732 5.216 4.470 0.024 0.000 0.316 170 S C -2.334 172.241 174.600 -0.042 0.000 1.089 170 S CA -1.068 57.098 58.200 -0.056 0.000 1.101 170 S CB 2.166 65.179 63.200 -0.312 0.000 0.995 170 S HN 0.507 nan 8.310 nan 0.000 0.468 171 P HA 0.283 nan 4.420 nan 0.000 0.507 171 P C 1.010 178.303 177.300 -0.012 0.000 1.183 171 P CA -0.074 62.976 63.100 -0.082 0.000 2.191 171 P CB 0.289 31.941 31.700 -0.079 0.000 1.307 172 A N 1.548 124.392 122.820 0.041 0.000 2.009 172 A HA -0.224 4.111 4.320 0.024 0.000 0.222 172 A C 2.090 179.715 177.584 0.069 0.000 1.175 172 A CA 2.799 54.875 52.037 0.064 0.000 0.651 172 A CB -1.551 17.514 19.000 0.107 0.000 0.815 172 A HN 0.373 nan 8.150 nan 0.000 0.459 173 S N -1.079 114.673 115.700 0.086 0.000 2.556 173 S HA 0.196 4.680 4.470 0.024 0.000 0.216 173 S C 0.362 175.015 174.600 0.089 0.000 0.970 173 S CA 0.339 58.606 58.200 0.112 0.000 0.912 173 S CB -0.028 63.296 63.200 0.206 0.000 0.790 173 S HN 0.420 nan 8.310 nan 0.000 0.504 174 E N 3.227 123.449 120.200 0.037 0.000 2.166 174 E HA 0.305 4.670 4.350 0.024 0.000 0.279 174 E C -1.938 174.678 176.600 0.028 0.000 1.095 174 E CA -2.613 53.799 56.400 0.020 0.000 0.888 174 E CB 1.040 30.728 29.700 -0.021 0.000 1.041 174 E HN 0.135 nan 8.360 nan 0.000 0.414 175 P HA -0.143 nan 4.420 nan 0.000 0.217 175 P C 1.015 178.329 177.300 0.024 0.000 1.150 175 P CA 1.385 64.505 63.100 0.033 0.000 0.832 175 P CB 0.066 31.787 31.700 0.035 0.000 0.787 176 S N -1.057 114.653 115.700 0.017 0.000 2.500 176 S HA -0.031 4.454 4.470 0.024 0.000 0.239 176 S C 1.091 175.700 174.600 0.014 0.000 0.989 176 S CA 0.620 58.829 58.200 0.014 0.000 0.951 176 S CB -1.703 61.502 63.200 0.008 0.000 0.759 176 S HN 0.111 nan 8.310 nan 0.000 0.523 177 V N -1.649 118.272 119.914 0.012 0.000 3.561 177 V HA 0.557 4.692 4.120 0.024 0.000 0.290 177 V C 0.455 176.561 176.094 0.020 0.000 1.052 177 V CA -1.292 61.016 62.300 0.014 0.000 0.973 177 V CB 0.678 32.505 31.823 0.006 0.000 1.243 177 V HN 0.322 nan 8.190 nan 0.000 0.432 178 c N 1.393 120.006 118.600 0.023 0.000 2.239 178 c HA 0.639 5.224 4.570 0.024 0.000 0.323 178 c C 0.593 174.689 174.090 0.011 0.000 1.205 178 c CA -0.073 56.270 56.329 0.023 0.000 1.584 178 c CB -0.756 41.776 42.510 0.036 0.000 2.201 178 c HN 0.987 nan 8.230 nan 0.000 0.475 179 T N 5.474 120.026 114.554 -0.004 0.000 2.723 179 T HA 0.257 4.621 4.350 0.024 0.000 0.297 179 T C 0.042 174.698 174.700 -0.074 0.000 0.925 179 T CA -0.093 61.992 62.100 -0.025 0.000 1.030 179 T CB 0.427 69.284 68.868 -0.018 0.000 0.905 179 T HN 0.503 nan 8.240 nan 0.000 0.502 180 V N 4.217 124.087 119.914 -0.072 0.000 2.348 180 V HA 0.526 4.661 4.120 0.024 0.000 0.270 180 V C 1.065 177.045 176.094 -0.191 0.000 1.037 180 V CA -0.690 61.544 62.300 -0.111 0.000 0.872 180 V CB 0.886 32.697 31.823 -0.020 0.000 1.002 180 V HN 0.981 nan 8.190 nan 0.000 0.464 181 G N 3.419 111.926 108.800 -0.487 0.000 2.547 181 G HA2 0.689 4.663 3.960 0.024 0.000 0.291 181 G HA3 0.689 4.663 3.960 0.024 0.000 0.291 181 G C -0.324 174.486 174.900 -0.151 0.000 1.211 181 G CA -0.086 44.662 45.100 -0.587 0.000 0.950 181 G HN 1.027 nan 8.290 nan 0.000 0.504 182 A N -0.422 122.482 122.820 0.140 0.000 2.355 182 A HA 0.830 5.164 4.320 0.024 0.000 0.324 182 A C 0.184 177.931 177.584 0.272 0.000 1.117 182 A CA -0.051 52.114 52.037 0.214 0.000 0.785 182 A CB 1.523 20.648 19.000 0.208 0.000 1.254 182 A HN 1.711 nan 8.150 nan 0.000 0.453 183 S N 0.568 116.396 115.700 0.213 0.000 2.599 183 S HA 0.741 5.226 4.470 0.024 0.000 0.294 183 S C -0.989 173.738 174.600 0.213 0.000 1.094 183 S CA -0.504 57.779 58.200 0.138 0.000 0.931 183 S CB 1.721 64.984 63.200 0.106 0.000 1.093 183 S HN 0.912 nan 8.310 nan 0.000 0.488 184 D N -0.337 120.116 120.400 0.088 0.000 2.385 184 D HA 0.303 4.958 4.640 0.024 0.000 0.254 184 D C 1.272 177.282 176.300 -0.484 0.000 1.053 184 D CA -1.069 52.888 54.000 -0.071 0.000 0.992 184 D CB 0.951 41.708 40.800 -0.071 0.000 1.145 184 D HN 0.666 nan 8.370 nan 0.000 0.523 185 R N 0.176 119.925 120.500 -1.251 0.000 2.170 185 R HA -0.206 4.148 4.340 0.024 0.000 0.242 185 R C 0.262 175.924 176.300 -1.063 0.000 1.145 185 R CA 1.225 56.329 56.100 -1.660 0.000 0.984 185 R CB -0.493 28.682 30.300 -1.875 0.000 0.869 185 R HN 0.567 nan 8.270 nan 0.000 0.455 186 Y N 0.636 120.736 120.300 -0.333 0.000 2.493 186 Y HA 0.212 4.772 4.550 0.016 0.000 0.275 186 Y C -0.166 175.654 175.900 -0.134 0.000 1.183 186 Y CA -0.232 57.754 58.100 -0.190 0.000 1.258 186 Y CB 0.485 38.850 38.460 -0.158 0.000 1.108 186 Y HN 0.124 nan 8.280 nan 0.000 0.521 187 D N -0.056 120.309 120.400 -0.058 0.000 3.091 187 D HA -0.181 4.474 4.640 0.024 0.000 0.216 187 D C -0.097 176.167 176.300 -0.061 0.000 1.129 187 D CA 0.470 54.445 54.000 -0.042 0.000 0.913 187 D CB -0.850 39.931 40.800 -0.031 0.000 1.101 187 D HN 0.362 nan 8.370 nan 0.000 0.426 188 R N 0.263 120.732 120.500 -0.051 0.000 2.598 188 R HA 0.497 4.852 4.340 0.024 0.000 0.279 188 R C 0.746 176.973 176.300 -0.122 0.000 0.984 188 R CA -0.860 55.192 56.100 -0.080 0.000 0.999 188 R CB 1.591 31.865 30.300 -0.044 0.000 1.114 188 R HN 0.023 nan 8.270 nan 0.000 0.493 189 R N 0.889 121.288 120.500 -0.169 0.000 2.623 189 R HA 0.022 4.376 4.340 0.024 0.000 0.271 189 R C -0.561 175.660 176.300 -0.132 0.000 1.043 189 R CA 0.211 56.209 56.100 -0.171 0.000 1.083 189 R CB 0.570 30.783 30.300 -0.145 0.000 0.974 189 R HN 0.517 nan 8.270 nan 0.000 0.436 190 S N 1.990 117.576 115.700 -0.191 0.000 2.525 190 S HA -0.071 4.413 4.470 0.024 0.000 0.285 190 S C 1.506 175.831 174.600 -0.459 0.000 1.283 190 S CA 0.149 58.067 58.200 -0.470 0.000 1.072 190 S CB 1.173 63.780 63.200 -0.989 0.000 0.867 190 S HN 0.804 nan 8.310 nan 0.000 0.492 191 S N 3.368 118.887 115.700 -0.303 0.000 2.402 191 S HA -0.222 4.262 4.470 0.024 0.000 0.233 191 S C 1.378 175.968 174.600 -0.017 0.000 1.030 191 S CA 1.645 59.791 58.200 -0.090 0.000 1.003 191 S CB -0.733 62.479 63.200 0.020 0.000 0.813 191 S HN 0.845 nan 8.310 nan 0.000 0.477 192 F N 1.505 121.508 119.950 0.088 0.000 2.789 192 F HA 0.525 5.065 4.527 0.021 0.000 0.300 192 F C 0.920 176.769 175.800 0.082 0.000 1.132 192 F CA -0.575 57.470 58.000 0.074 0.000 1.404 192 F CB -0.874 38.157 39.000 0.053 0.000 1.114 192 F HN 0.127 nan 8.300 nan 0.000 0.584 193 S N 1.453 117.080 115.700 -0.123 0.000 2.549 193 S HA 0.134 4.618 4.470 0.024 0.000 0.283 193 S C 0.170 174.864 174.600 0.157 0.000 1.320 193 S CA -0.468 57.779 58.200 0.078 0.000 1.058 193 S CB -0.139 63.091 63.200 0.051 0.000 0.882 193 S HN 0.515 nan 8.310 nan 0.000 0.498 194 N N 1.789 120.522 118.700 0.056 0.000 2.399 194 N HA 0.401 5.155 4.740 0.024 0.000 0.250 194 N C -0.677 174.823 175.510 -0.017 0.000 1.272 194 N CA -0.007 52.982 53.050 -0.103 0.000 0.928 194 N CB 0.430 38.801 38.487 -0.194 0.000 1.158 194 N HN 0.712 nan 8.380 nan 0.000 0.463 195 Y N -1.920 118.428 120.300 0.080 0.000 3.071 195 Y HA 0.814 5.378 4.550 0.023 0.000 0.301 195 Y C 0.103 176.057 175.900 0.090 0.000 1.657 195 Y CA -0.776 57.388 58.100 0.107 0.000 1.078 195 Y CB 0.438 39.000 38.460 0.169 0.000 1.465 195 Y HN 0.711 nan 8.280 nan 0.000 0.496 196 G N -0.180 108.853 108.800 0.389 0.000 2.479 196 G HA2 0.133 4.108 3.960 0.024 0.000 0.686 196 G HA3 0.133 4.108 3.960 0.024 0.000 0.686 196 G C 0.335 175.330 174.900 0.158 0.000 1.295 196 G CA -0.007 45.239 45.100 0.243 0.000 0.922 196 G HN 1.626 nan 8.290 nan 0.000 0.582 197 S N -1.402 114.370 115.700 0.120 0.000 2.447 197 S HA -0.003 4.481 4.470 0.024 0.000 0.233 197 S C 2.251 176.887 174.600 0.059 0.000 1.006 197 S CA 2.209 60.459 58.200 0.082 0.000 0.957 197 S CB 0.274 63.517 63.200 0.072 0.000 0.773 197 S HN 1.891 nan 8.310 nan 0.000 0.507 198 V N 0.712 120.657 119.914 0.052 0.000 3.461 198 V HA 0.304 4.439 4.120 0.024 0.000 0.267 198 V C 0.388 176.496 176.094 0.023 0.000 1.186 198 V CA 0.197 62.521 62.300 0.040 0.000 1.154 198 V CB -0.622 31.229 31.823 0.047 0.000 0.802 198 V HN 0.388 nan 8.190 nan 0.000 0.474 199 L N 0.825 122.056 121.223 0.014 0.000 2.439 199 L HA 0.219 4.573 4.340 0.024 0.000 0.269 199 L C 1.361 178.220 176.870 -0.017 0.000 1.179 199 L CA 0.911 55.727 54.840 -0.041 0.000 0.828 199 L CB 0.401 42.383 42.059 -0.128 0.000 1.106 199 L HN 0.202 nan 8.230 nan 0.000 0.467 200 D N 1.352 121.731 120.400 -0.036 0.000 2.380 200 D HA 0.232 4.886 4.640 0.024 0.000 0.212 200 D C 0.071 176.381 176.300 0.016 0.000 1.021 200 D CA 0.698 54.699 54.000 0.001 0.000 0.884 200 D CB 1.232 42.038 40.800 0.011 0.000 1.001 200 D HN 0.270 nan 8.370 nan 0.000 0.506 201 I N -1.083 119.467 120.570 -0.033 0.000 3.033 201 I HA 0.281 4.466 4.170 0.024 0.000 0.306 201 I C -2.039 174.003 176.117 -0.124 0.000 1.473 201 I CA -0.728 60.590 61.300 0.029 0.000 0.951 201 I CB 1.917 39.947 38.000 0.050 0.000 1.338 201 I HN -0.350 nan 8.210 nan 0.000 0.518 202 F N 2.333 122.304 119.950 0.036 0.000 2.508 202 F HA 0.844 5.385 4.527 0.023 0.000 0.325 202 F C 0.638 176.447 175.800 0.015 0.000 1.090 202 F CA -0.165 57.853 58.000 0.029 0.000 0.945 202 F CB 2.183 41.196 39.000 0.021 0.000 1.156 202 F HN 0.479 nan 8.300 nan 0.000 0.463 203 G N 2.042 110.927 108.800 0.141 0.000 2.658 203 G HA2 0.624 4.598 3.960 0.024 0.000 0.292 203 G HA3 0.624 4.598 3.960 0.024 0.000 0.292 203 G C -3.246 171.619 174.900 -0.058 0.000 1.320 203 G CA -2.154 42.952 45.100 0.010 0.000 0.933 203 G HN 0.224 nan 8.290 nan 0.000 0.476 204 P HA 0.200 nan 4.420 nan 0.000 0.263 204 P C 0.611 177.766 177.300 -0.242 0.000 1.195 204 P CA 0.633 63.510 63.100 -0.371 0.000 0.762 204 P CB 1.281 32.267 31.700 -1.189 0.000 0.799 205 G N 1.778 110.651 108.800 0.122 0.000 3.040 205 G HA2 0.027 4.001 3.960 0.024 0.000 0.214 205 G HA3 0.027 4.001 3.960 0.024 0.000 0.214 205 G C -0.073 175.079 174.900 0.421 0.000 1.093 205 G CA 0.111 45.370 45.100 0.266 0.000 0.931 205 G HN 0.396 nan 8.290 nan 0.000 0.632 206 T N 2.481 117.337 114.554 0.504 0.000 2.743 206 T HA 0.414 4.778 4.350 0.024 0.000 0.293 206 T C 0.747 175.760 174.700 0.522 0.000 0.945 206 T CA 0.649 63.038 62.100 0.482 0.000 1.030 206 T CB 1.145 70.204 68.868 0.318 0.000 0.912 206 T HN 1.097 nan 8.240 nan 0.000 0.483 207 S N 3.516 119.424 115.700 0.348 0.000 3.242 207 S HA -0.159 4.325 4.470 0.024 0.000 0.357 207 S C 0.024 174.849 174.600 0.375 0.000 0.897 207 S CA -0.275 58.095 58.200 0.283 0.000 1.349 207 S CB -1.657 61.671 63.200 0.213 0.000 0.981 207 S HN 0.561 nan 8.310 nan 0.000 0.558 208 I N 3.165 123.885 120.570 0.250 0.000 2.312 208 I HA 0.356 4.540 4.170 0.024 0.000 0.291 208 I C 0.536 176.751 176.117 0.164 0.000 1.031 208 I CA -1.088 60.310 61.300 0.164 0.000 1.293 208 I CB 1.003 39.130 38.000 0.213 0.000 1.403 208 I HN 0.670 nan 8.210 nan 0.000 0.484 209 L N 6.811 128.073 121.223 0.065 0.000 2.361 209 L HA 0.338 4.692 4.340 0.024 0.000 0.278 209 L C 0.319 177.003 176.870 -0.309 0.000 1.113 209 L CA 1.039 55.848 54.840 -0.052 0.000 0.849 209 L CB 0.510 42.563 42.059 -0.010 0.000 1.155 209 L HN 0.762 nan 8.230 nan 0.000 0.452 210 S N 1.911 117.279 115.700 -0.552 0.000 2.790 210 S HA 0.678 5.162 4.470 0.024 0.000 0.292 210 S C -0.679 173.440 174.600 -0.802 0.000 1.197 210 S CA -0.048 57.607 58.200 -0.910 0.000 0.851 210 S CB 1.008 63.423 63.200 -1.309 0.000 1.217 210 S HN 0.796 nan 8.310 nan 0.000 0.526 211 T N 0.300 114.519 114.554 -0.559 0.000 2.899 211 T HA 0.477 4.842 4.350 0.024 0.000 0.295 211 T C -0.552 174.204 174.700 0.094 0.000 1.033 211 T CA -0.391 61.516 62.100 -0.321 0.000 1.084 211 T CB 0.561 69.022 68.868 -0.678 0.000 0.979 211 T HN 0.546 nan 8.240 nan 0.000 0.532 212 W N 2.736 124.041 121.300 0.008 0.000 2.975 212 W HA 0.508 5.184 4.660 0.027 0.000 0.342 212 W C -0.318 176.307 176.519 0.176 0.000 1.168 212 W CA -1.721 55.684 57.345 0.099 0.000 1.141 212 W CB 1.656 31.161 29.460 0.075 0.000 1.445 212 W HN 0.948 nan 8.180 nan 0.000 0.560 213 I N 0.964 121.392 120.570 -0.236 0.000 2.892 213 I HA 0.441 4.625 4.170 0.024 0.000 0.287 213 I C 1.063 177.224 176.117 0.074 0.000 1.205 213 I CA 1.386 62.624 61.300 -0.102 0.000 1.409 213 I CB 0.287 38.152 38.000 -0.225 0.000 1.367 213 I HN 0.767 nan 8.210 nan 0.000 0.597 214 G N 2.512 111.327 108.800 0.024 0.000 2.157 214 G HA2 -0.045 3.930 3.960 0.024 0.000 0.248 214 G HA3 -0.045 3.930 3.960 0.024 0.000 0.248 214 G C 0.986 175.853 174.900 -0.055 0.000 0.979 214 G CA 0.012 45.124 45.100 0.019 0.000 0.650 214 G HN 2.287 nan 8.290 nan 0.000 0.529 215 G N -1.302 107.393 108.800 -0.175 0.000 2.198 215 G HA2 0.138 4.112 3.960 0.024 0.000 0.257 215 G HA3 0.138 4.112 3.960 0.024 0.000 0.257 215 G C 0.708 175.461 174.900 -0.245 0.000 1.042 215 G CA 1.536 46.298 45.100 -0.563 0.000 0.791 215 G HN 2.351 nan 8.290 nan 0.000 0.502 216 S N -1.408 114.351 115.700 0.099 0.000 2.786 216 S HA 0.942 5.426 4.470 0.024 0.000 0.302 216 S C 0.023 174.783 174.600 0.267 0.000 1.080 216 S CA 0.428 58.733 58.200 0.175 0.000 0.925 216 S CB 2.261 65.549 63.200 0.148 0.000 1.325 216 S HN 1.731 nan 8.310 nan 0.000 0.576 217 T N -1.759 112.870 114.554 0.126 0.000 2.883 217 T HA 0.786 5.150 4.350 0.024 0.000 0.301 217 T C -0.966 173.694 174.700 -0.068 0.000 1.158 217 T CA -0.876 61.207 62.100 -0.030 0.000 1.007 217 T CB 1.845 70.570 68.868 -0.239 0.000 1.186 217 T HN 1.025 nan 8.240 nan 0.000 0.499 218 R N 0.500 120.938 120.500 -0.104 0.000 2.634 218 R HA 0.556 4.911 4.340 0.024 0.000 0.263 218 R C -1.645 174.608 176.300 -0.079 0.000 1.060 218 R CA -0.530 55.457 56.100 -0.190 0.000 0.898 218 R CB 1.939 31.930 30.300 -0.513 0.000 1.253 218 R HN 0.781 nan 8.270 nan 0.000 0.461 219 S N 3.911 119.558 115.700 -0.088 0.000 2.480 219 S HA 0.596 5.080 4.470 0.024 0.000 0.286 219 S C -0.030 174.514 174.600 -0.094 0.000 1.180 219 S CA -0.619 57.579 58.200 -0.003 0.000 1.075 219 S CB 0.662 63.877 63.200 0.025 0.000 0.996 219 S HN 0.464 nan 8.310 nan 0.000 0.487 220 I N -1.041 119.469 120.570 -0.100 0.000 3.354 220 I HA 0.793 4.977 4.170 0.024 0.000 0.316 220 I C -0.679 175.411 176.117 -0.045 0.000 1.182 220 I CA -0.886 60.309 61.300 -0.175 0.000 0.942 220 I CB 2.070 39.857 38.000 -0.354 0.000 1.299 220 I HN 0.374 nan 8.210 nan 0.000 0.473 221 S N -0.019 115.653 115.700 -0.045 0.000 2.542 221 S HA 0.982 5.467 4.470 0.024 0.000 0.293 221 S C -0.324 174.184 174.600 -0.153 0.000 1.089 221 S CA -0.214 58.002 58.200 0.026 0.000 0.961 221 S CB 1.707 64.938 63.200 0.052 0.000 1.062 221 S HN 1.331 nan 8.310 nan 0.000 0.483 222 G N 0.359 109.175 108.800 0.027 0.000 2.339 222 G HA2 0.270 4.245 3.960 0.024 0.000 0.302 222 G HA3 0.270 4.245 3.960 0.024 0.000 0.302 222 G C 0.282 175.350 174.900 0.281 0.000 1.425 222 G CA 0.004 44.993 45.100 -0.185 0.000 0.899 222 G HN 0.723 nan 8.290 nan 0.000 0.619 223 T N -2.090 112.647 114.554 0.306 0.000 3.085 223 T HA 0.073 4.437 4.350 0.024 0.000 0.263 223 T C 2.190 176.981 174.700 0.152 0.000 1.127 223 T CA 2.115 64.364 62.100 0.248 0.000 1.103 223 T CB 0.053 69.032 68.868 0.185 0.000 0.921 223 T HN 0.424 nan 8.240 nan 0.000 0.510 224 S N 1.010 116.790 115.700 0.134 0.000 2.428 224 S HA 0.106 4.591 4.470 0.024 0.000 0.230 224 S C 1.752 176.399 174.600 0.079 0.000 1.014 224 S CA 0.936 59.209 58.200 0.121 0.000 0.957 224 S CB -0.332 62.995 63.200 0.213 0.000 0.784 224 S HN 0.358 nan 8.310 nan 0.000 0.499 225 M N 0.921 120.595 119.600 0.123 0.000 2.287 225 M HA 0.236 4.730 4.480 0.024 0.000 0.266 225 M C 2.150 178.612 176.300 0.271 0.000 1.079 225 M CA 0.893 56.300 55.300 0.177 0.000 1.146 225 M CB -0.719 32.004 32.600 0.205 0.000 1.374 225 M HN 0.289 nan 8.290 nan 0.000 0.435 226 A N -0.716 122.235 122.820 0.218 0.000 1.898 226 A HA -0.084 4.251 4.320 0.024 0.000 0.214 226 A C 2.223 179.903 177.584 0.160 0.000 1.183 226 A CA 1.937 54.074 52.037 0.167 0.000 0.622 226 A CB -1.202 17.869 19.000 0.117 0.000 0.824 226 A HN 0.427 nan 8.150 nan 0.000 0.444 227 T N 1.259 115.882 114.554 0.114 0.000 2.570 227 T HA -0.138 4.226 4.350 0.024 0.000 0.266 227 T C -0.139 174.606 174.700 0.075 0.000 1.071 227 T CA 2.079 64.227 62.100 0.080 0.000 1.172 227 T CB -1.400 67.507 68.868 0.066 0.000 0.864 227 T HN 0.521 nan 8.240 nan 0.000 0.421 228 P HA -0.125 nan 4.420 nan 0.000 0.225 228 P C 1.112 178.384 177.300 -0.047 0.000 1.148 228 P CA 1.300 64.394 63.100 -0.010 0.000 0.779 228 P CB -0.201 31.468 31.700 -0.052 0.000 0.780 229 H N 0.068 119.110 119.070 -0.047 0.000 2.357 229 H HA -0.052 4.517 4.556 0.022 0.000 0.301 229 H C 2.061 177.366 175.328 -0.038 0.000 1.082 229 H CA 1.914 57.912 56.048 -0.084 0.000 1.342 229 H CB -0.258 29.440 29.762 -0.107 0.000 1.389 229 H HN 0.094 nan 8.280 nan 0.000 0.511 230 V N -1.082 118.909 119.914 0.129 0.000 2.488 230 V HA 0.048 4.182 4.120 0.024 0.000 0.246 230 V C 2.620 178.764 176.094 0.084 0.000 1.046 230 V CA 1.289 63.648 62.300 0.099 0.000 1.053 230 V CB -0.994 30.881 31.823 0.086 0.000 0.679 230 V HN 0.304 nan 8.190 nan 0.000 0.458 231 A N 1.508 124.367 122.820 0.065 0.000 1.902 231 A HA 0.043 4.378 4.320 0.024 0.000 0.217 231 A C 2.386 180.006 177.584 0.059 0.000 1.181 231 A CA 2.085 54.158 52.037 0.061 0.000 0.623 231 A CB -1.546 17.483 19.000 0.049 0.000 0.818 231 A HN 0.715 nan 8.150 nan 0.000 0.443 232 G N -0.247 108.571 108.800 0.030 0.000 2.421 232 G HA2 -0.144 3.830 3.960 0.024 0.000 0.216 232 G HA3 -0.144 3.830 3.960 0.024 0.000 0.216 232 G C 1.500 176.449 174.900 0.081 0.000 1.171 232 G CA 1.232 46.340 45.100 0.014 0.000 0.775 232 G HN 0.502 nan 8.290 nan 0.000 0.543 233 L N 1.295 122.572 121.223 0.091 0.000 2.056 233 L HA 0.236 4.590 4.340 0.024 0.000 0.207 233 L C 3.050 180.057 176.870 0.229 0.000 1.078 233 L CA 2.019 56.956 54.840 0.160 0.000 0.749 233 L CB -0.751 41.387 42.059 0.132 0.000 0.901 233 L HN 0.238 nan 8.230 nan 0.000 0.433 234 A N -0.183 122.736 122.820 0.165 0.000 1.851 234 A HA -0.158 4.176 4.320 0.024 0.000 0.216 234 A C 2.486 180.152 177.584 0.137 0.000 1.195 234 A CA 2.209 54.335 52.037 0.149 0.000 0.622 234 A CB -1.412 17.656 19.000 0.113 0.000 0.831 234 A HN 0.574 nan 8.150 nan 0.000 0.444 235 A N -1.425 121.469 122.820 0.122 0.000 1.892 235 A HA -0.201 4.134 4.320 0.024 0.000 0.218 235 A C 2.186 179.851 177.584 0.135 0.000 1.188 235 A CA 1.937 54.035 52.037 0.103 0.000 0.631 235 A CB -1.034 18.012 19.000 0.078 0.000 0.822 235 A HN 0.873 nan 8.150 nan 0.000 0.447 236 Y N 0.480 120.808 120.300 0.047 0.000 2.165 236 Y HA -0.209 4.357 4.550 0.027 0.000 0.286 236 Y C 1.945 177.885 175.900 0.066 0.000 1.155 236 Y CA 2.092 60.228 58.100 0.061 0.000 1.164 236 Y CB -0.276 38.233 38.460 0.081 0.000 0.978 236 Y HN 0.228 nan 8.280 nan 0.000 0.513 237 L N -0.644 120.628 121.223 0.082 0.000 2.056 237 L HA -0.228 4.127 4.340 0.024 0.000 0.207 237 L C 2.560 179.396 176.870 -0.056 0.000 1.078 237 L CA 1.530 56.385 54.840 0.024 0.000 0.749 237 L CB -0.482 41.687 42.059 0.184 0.000 0.901 237 L HN 0.324 nan 8.230 nan 0.000 0.433 238 M N -0.720 118.868 119.600 -0.020 0.000 2.132 238 M HA -0.181 4.314 4.480 0.024 0.000 0.263 238 M C 2.458 178.726 176.300 -0.054 0.000 1.065 238 M CA 2.225 57.504 55.300 -0.034 0.000 1.122 238 M CB -0.448 32.154 32.600 0.004 0.000 1.365 238 M HN 0.349 nan 8.290 nan 0.000 0.411 239 T N -0.608 113.909 114.554 -0.062 0.000 2.995 239 T HA -0.052 4.313 4.350 0.024 0.000 0.269 239 T C 1.493 176.127 174.700 -0.110 0.000 1.091 239 T CA 0.766 62.824 62.100 -0.070 0.000 1.128 239 T CB 0.036 68.878 68.868 -0.045 0.000 0.891 239 T HN 0.141 nan 8.240 nan 0.000 0.492 240 L N 0.998 122.122 121.223 -0.165 0.000 2.418 240 L HA 0.426 4.781 4.340 0.024 0.000 0.218 240 L C 2.178 178.976 176.870 -0.120 0.000 1.125 240 L CA 1.159 55.894 54.840 -0.175 0.000 0.835 240 L CB -0.959 40.954 42.059 -0.243 0.000 0.953 240 L HN 0.645 nan 8.230 nan 0.000 0.454 241 G N -0.867 107.867 108.800 -0.111 0.000 2.143 241 G HA2 -0.313 3.661 3.960 0.024 0.000 0.248 241 G HA3 -0.313 3.661 3.960 0.024 0.000 0.248 241 G C 1.308 176.120 174.900 -0.148 0.000 0.991 241 G CA 0.572 45.610 45.100 -0.105 0.000 0.689 241 G HN 0.214 nan 8.290 nan 0.000 0.522 242 K N -0.570 119.710 120.400 -0.200 0.000 2.228 242 K HA 0.167 4.501 4.320 0.024 0.000 0.202 242 K C 1.228 177.483 176.600 -0.575 0.000 1.051 242 K CA 1.363 57.438 56.287 -0.354 0.000 0.960 242 K CB 0.126 32.401 32.500 -0.374 0.000 0.743 242 K HN 0.513 nan 8.250 nan 0.000 0.458 243 T N -0.609 113.705 114.554 -0.400 0.000 2.711 243 T HA 0.313 4.678 4.350 0.024 0.000 0.302 243 T C -1.375 173.249 174.700 -0.127 0.000 1.373 243 T CA -0.586 61.336 62.100 -0.298 0.000 1.000 243 T CB 1.607 70.277 68.868 -0.330 0.000 1.483 243 T HN 0.215 nan 8.240 nan 0.000 0.499 244 T N -0.733 113.778 114.554 -0.070 0.000 2.926 244 T HA 0.762 5.126 4.350 0.024 0.000 0.289 244 T C 1.540 176.242 174.700 0.002 0.000 1.054 244 T CA -0.044 62.039 62.100 -0.028 0.000 1.015 244 T CB 1.155 70.010 68.868 -0.023 0.000 1.167 244 T HN 0.737 nan 8.240 nan 0.000 0.526 245 A N 0.936 123.762 122.820 0.010 0.000 1.873 245 A HA 0.135 4.469 4.320 0.024 0.000 0.218 245 A C 2.589 180.189 177.584 0.026 0.000 1.193 245 A CA 2.281 54.332 52.037 0.024 0.000 0.629 245 A CB -1.623 17.389 19.000 0.020 0.000 0.826 245 A HN 1.402 nan 8.150 nan 0.000 0.447 246 A N -0.506 122.325 122.820 0.017 0.000 2.019 246 A HA -0.005 4.329 4.320 0.024 0.000 0.219 246 A C 2.129 179.732 177.584 0.031 0.000 1.164 246 A CA 2.253 54.302 52.037 0.019 0.000 0.644 246 A CB -0.527 18.480 19.000 0.011 0.000 0.805 246 A HN 1.233 nan 8.150 nan 0.000 0.449 247 S N -2.388 113.334 115.700 0.037 0.000 2.819 247 S HA 0.578 5.062 4.470 0.024 0.000 0.249 247 S C 1.387 176.049 174.600 0.103 0.000 1.030 247 S CA 0.624 58.861 58.200 0.062 0.000 1.052 247 S CB 0.169 63.398 63.200 0.049 0.000 1.017 247 S HN 0.693 nan 8.310 nan 0.000 0.576 248 A N 0.978 123.853 122.820 0.090 0.000 1.898 248 A HA -0.031 4.303 4.320 0.024 0.000 0.216 248 A C 2.380 180.062 177.584 0.163 0.000 1.181 248 A CA 1.342 53.462 52.037 0.139 0.000 0.620 248 A CB -1.472 17.591 19.000 0.103 0.000 0.819 248 A HN 0.720 nan 8.150 nan 0.000 0.442 249 c N -0.459 118.207 118.600 0.111 0.000 2.413 249 c HA -0.132 4.453 4.570 0.024 0.000 0.277 249 c C 2.852 177.001 174.090 0.099 0.000 1.228 249 c CA 1.568 57.953 56.329 0.095 0.000 1.731 249 c CB -1.161 41.388 42.510 0.065 0.000 2.042 249 c HN 0.675 nan 8.230 nan 0.000 0.468 250 R N -1.030 119.531 120.500 0.101 0.000 2.103 250 R HA -0.208 4.147 4.340 0.024 0.000 0.242 250 R C 2.244 178.610 176.300 0.111 0.000 1.142 250 R CA 2.453 58.609 56.100 0.093 0.000 0.960 250 R CB -1.027 29.328 30.300 0.092 0.000 0.858 250 R HN 0.768 nan 8.270 nan 0.000 0.439 251 Y N 0.838 121.164 120.300 0.043 0.000 2.263 251 Y HA -0.085 4.480 4.550 0.024 0.000 0.292 251 Y C 2.062 177.998 175.900 0.060 0.000 1.130 251 Y CA 1.503 59.631 58.100 0.047 0.000 1.179 251 Y CB -0.177 38.307 38.460 0.041 0.000 0.998 251 Y HN 0.004 nan 8.280 nan 0.000 0.532 252 I N 0.069 120.659 120.570 0.033 0.000 2.315 252 I HA -0.291 3.893 4.170 0.024 0.000 0.248 252 I C 2.632 178.719 176.117 -0.051 0.000 1.117 252 I CA 1.228 62.514 61.300 -0.024 0.000 1.404 252 I CB -0.638 37.418 38.000 0.093 0.000 1.071 252 I HN 0.311 nan 8.210 nan 0.000 0.419 253 A N 0.354 123.167 122.820 -0.012 0.000 1.933 253 A HA -0.215 4.120 4.320 0.024 0.000 0.218 253 A C 1.945 179.514 177.584 -0.025 0.000 1.175 253 A CA 1.927 53.968 52.037 0.006 0.000 0.628 253 A CB -0.505 18.511 19.000 0.027 0.000 0.814 253 A HN 0.350 nan 8.150 nan 0.000 0.444 254 D N -0.490 119.866 120.400 -0.073 0.000 2.183 254 D HA -0.075 4.580 4.640 0.024 0.000 0.203 254 D C 1.686 177.912 176.300 -0.124 0.000 0.969 254 D CA 1.833 55.786 54.000 -0.079 0.000 0.842 254 D CB -0.351 40.403 40.800 -0.077 0.000 0.957 254 D HN 0.616 nan 8.370 nan 0.000 0.484 255 T N -2.063 112.358 114.554 -0.221 0.000 3.145 255 T HA 0.554 4.919 4.350 0.024 0.000 0.255 255 T C 0.692 175.418 174.700 0.043 0.000 1.039 255 T CA -0.455 61.555 62.100 -0.150 0.000 0.928 255 T CB 0.313 68.948 68.868 -0.388 0.000 1.029 255 T HN 0.040 nan 8.240 nan 0.000 0.554 256 A N 1.671 124.529 122.820 0.064 0.000 2.327 256 A HA 0.478 4.812 4.320 0.024 0.000 0.255 256 A C 0.186 177.860 177.584 0.150 0.000 1.099 256 A CA -0.641 51.484 52.037 0.147 0.000 0.801 256 A CB -0.166 18.888 19.000 0.089 0.000 1.062 256 A HN 0.590 nan 8.150 nan 0.000 0.496 257 N N 0.327 119.084 118.700 0.094 0.000 2.458 257 N HA 0.300 5.055 4.740 0.024 0.000 0.270 257 N C -0.734 174.772 175.510 -0.006 0.000 1.102 257 N CA 0.102 53.129 53.050 -0.038 0.000 0.967 257 N CB 0.678 39.074 38.487 -0.152 0.000 1.078 257 N HN 0.490 nan 8.380 nan 0.000 0.471 258 K N 1.087 121.481 120.400 -0.010 0.000 2.182 258 K HA 0.399 4.733 4.320 0.024 0.000 0.262 258 K C 0.719 177.301 176.600 -0.029 0.000 0.957 258 K CA -0.746 55.534 56.287 -0.011 0.000 0.842 258 K CB 1.827 34.327 32.500 -0.000 0.000 1.099 258 K HN 0.699 nan 8.250 nan 0.000 0.438 259 G N 2.289 111.066 108.800 -0.038 0.000 2.189 259 G HA2 -0.275 3.700 3.960 0.024 0.000 0.267 259 G HA3 -0.275 3.700 3.960 0.024 0.000 0.267 259 G C 0.372 175.238 174.900 -0.058 0.000 0.975 259 G CA 0.569 45.641 45.100 -0.047 0.000 0.644 259 G HN 0.718 nan 8.290 nan 0.000 0.537 260 D N -0.092 120.268 120.400 -0.066 0.000 2.234 260 D HA 0.129 4.783 4.640 0.024 0.000 0.205 260 D C 1.831 178.078 176.300 -0.089 0.000 0.962 260 D CA 0.388 54.346 54.000 -0.070 0.000 0.855 260 D CB 0.056 40.813 40.800 -0.071 0.000 0.951 260 D HN 0.529 nan 8.370 nan 0.000 0.500 261 L N 0.642 121.786 121.223 -0.133 0.000 2.436 261 L HA 0.224 4.578 4.340 0.024 0.000 0.265 261 L C 0.883 177.660 176.870 -0.156 0.000 1.168 261 L CA -0.326 54.404 54.840 -0.183 0.000 0.815 261 L CB 1.081 42.928 42.059 -0.353 0.000 1.109 261 L HN -0.055 nan 8.230 nan 0.000 0.462 262 S N 0.876 116.490 115.700 -0.144 0.000 2.648 262 S HA 0.412 4.896 4.470 0.024 0.000 0.305 262 S C 0.150 174.669 174.600 -0.135 0.000 1.094 262 S CA -0.458 57.675 58.200 -0.112 0.000 0.983 262 S CB 1.691 64.845 63.200 -0.076 0.000 1.101 262 S HN 0.777 nan 8.310 nan 0.000 0.514 263 N N -0.149 118.485 118.700 -0.110 0.000 2.815 263 N HA -0.123 4.631 4.740 0.024 0.000 0.249 263 N C -1.140 174.286 175.510 -0.140 0.000 1.114 263 N CA 0.599 53.583 53.050 -0.110 0.000 0.717 263 N CB -1.682 36.748 38.487 -0.095 0.000 1.074 263 N HN 0.638 nan 8.380 nan 0.000 0.555 264 I N 1.356 121.840 120.570 -0.144 0.000 2.304 264 I HA 0.389 4.574 4.170 0.024 0.000 0.291 264 I C -1.542 174.517 176.117 -0.096 0.000 1.018 264 I CA -1.799 59.418 61.300 -0.138 0.000 1.260 264 I CB 0.552 38.456 38.000 -0.159 0.000 1.390 264 I HN 0.038 nan 8.210 nan 0.000 0.475 265 P HA 0.150 nan 4.420 nan 0.000 0.275 265 P C -0.334 176.976 177.300 0.017 0.000 1.228 265 P CA -0.372 62.660 63.100 -0.114 0.000 0.786 265 P CB 0.433 31.922 31.700 -0.351 0.000 0.927 266 F N 1.916 121.839 119.950 -0.045 0.000 2.602 266 F HA 0.293 4.834 4.527 0.024 0.000 0.385 266 F C 1.580 177.396 175.800 0.028 0.000 1.063 266 F CA 2.236 60.233 58.000 -0.005 0.000 1.233 266 F CB -0.179 38.818 39.000 -0.005 0.000 1.067 266 F HN 0.649 nan 8.300 nan 0.000 0.564 267 G N 2.857 111.576 108.800 -0.135 0.000 2.284 267 G HA2 -0.216 3.759 3.960 0.024 0.000 0.216 267 G HA3 -0.216 3.759 3.960 0.024 0.000 0.216 267 G C 0.242 175.149 174.900 0.011 0.000 1.009 267 G CA -0.045 45.053 45.100 -0.004 0.000 0.625 267 G HN 0.791 nan 8.290 nan 0.000 0.501 268 T N 2.224 116.802 114.554 0.039 0.000 2.837 268 T HA 0.587 4.952 4.350 0.024 0.000 0.285 268 T C 0.729 175.471 174.700 0.070 0.000 0.984 268 T CA 0.128 62.302 62.100 0.123 0.000 1.049 268 T CB 2.224 71.241 68.868 0.249 0.000 0.947 268 T HN 1.420 nan 8.240 nan 0.000 0.472 269 V N 1.698 121.687 119.914 0.125 0.000 2.872 269 V HA 0.250 4.385 4.120 0.024 0.000 0.307 269 V C 0.394 176.580 176.094 0.153 0.000 1.072 269 V CA -0.517 61.848 62.300 0.108 0.000 1.148 269 V CB 0.177 32.072 31.823 0.120 0.000 0.954 269 V HN 0.965 nan 8.190 nan 0.000 0.490 270 N N 3.580 122.305 118.700 0.043 0.000 3.194 270 N HA 0.550 5.305 4.740 0.024 0.000 0.271 270 N C -1.081 174.438 175.510 0.015 0.000 1.308 270 N CA -0.461 52.568 53.050 -0.035 0.000 1.042 270 N CB 0.037 38.478 38.487 -0.077 0.000 1.310 270 N HN 0.787 nan 8.380 nan 0.000 0.502 271 L N 1.928 123.220 121.223 0.115 0.000 2.409 271 L HA 0.506 4.860 4.340 0.024 0.000 0.272 271 L C -1.203 175.782 176.870 0.191 0.000 0.980 271 L CA -1.021 53.895 54.840 0.126 0.000 0.826 271 L CB 1.943 44.079 42.059 0.129 0.000 1.268 271 L HN 0.202 nan 8.230 nan 0.000 0.407 272 L N 3.267 124.563 121.223 0.122 0.000 2.298 272 L HA 0.685 5.040 4.340 0.024 0.000 0.284 272 L C 0.399 177.359 176.870 0.149 0.000 1.013 272 L CA -0.348 54.573 54.840 0.135 0.000 0.824 272 L CB 1.399 43.495 42.059 0.061 0.000 1.221 272 L HN 0.714 nan 8.230 nan 0.000 0.418 273 A N 4.489 127.399 122.820 0.150 0.000 2.587 273 A HA 0.228 4.562 4.320 0.024 0.000 0.235 273 A C -1.119 176.610 177.584 0.242 0.000 1.044 273 A CA 0.576 52.707 52.037 0.157 0.000 0.754 273 A CB -0.362 18.710 19.000 0.120 0.000 0.968 273 A HN 0.708 nan 8.150 nan 0.000 0.509 274 Y N 2.622 122.962 120.300 0.065 0.000 2.441 274 Y HA 0.383 4.947 4.550 0.023 0.000 0.334 274 Y C 0.411 176.384 175.900 0.122 0.000 1.061 274 Y CA -1.616 56.535 58.100 0.086 0.000 1.032 274 Y CB 1.379 39.880 38.460 0.069 0.000 1.266 274 Y HN 0.721 nan 8.280 nan 0.000 0.441 275 N N 2.654 121.294 118.700 -0.100 0.000 2.424 275 N HA -0.027 4.728 4.740 0.024 0.000 0.178 275 N C -0.399 174.974 175.510 -0.228 0.000 1.060 275 N CA 1.009 54.038 53.050 -0.036 0.000 0.901 275 N CB -0.127 38.404 38.487 0.074 0.000 0.979 275 N HN 0.736 nan 8.380 nan 0.000 0.451 276 N N -0.499 117.630 118.700 -0.950 0.000 2.754 276 N HA -0.247 4.507 4.740 0.024 0.000 0.248 276 N C -1.352 174.070 175.510 -0.147 0.000 1.093 276 N CA 0.331 52.940 53.050 -0.735 0.000 0.699 276 N CB -1.687 36.580 38.487 -0.368 0.000 1.016 276 N HN 0.561 nan 8.380 nan 0.000 0.552 277 Y N 0.824 121.061 120.300 -0.104 0.000 2.309 277 Y HA 0.395 4.959 4.550 0.024 0.000 0.327 277 Y C 0.415 176.319 175.900 0.006 0.000 1.172 277 Y CA 0.461 58.579 58.100 0.031 0.000 1.280 277 Y CB 0.682 39.213 38.460 0.119 0.000 1.234 277 Y HN 0.228 nan 8.280 nan 0.000 0.512 278 Q N 5.155 124.551 119.800 -0.673 0.000 2.337 278 Q HA 0.755 5.110 4.340 0.024 0.000 0.264 278 Q C -0.181 175.250 176.000 -0.948 0.000 1.007 278 Q CA -0.481 54.961 55.803 -0.603 0.000 0.727 278 Q CB 0.807 29.362 28.738 -0.305 0.000 1.256 278 Q HN 1.260 nan 8.270 nan 0.000 0.467 279 A N 0.000 122.356 122.820 -0.773 0.000 2.254 279 A HA 0.000 4.334 4.320 0.024 0.000 0.244 279 A CA 0.000 51.795 52.037 -0.403 0.000 0.836 279 A CB 0.000 18.907 19.000 -0.156 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486