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 1u0r_1_A DATA FIRST_RESID 4 DATA SEQUENCE HRSVLLVVHT XXXXATETAR RVEKVLGDNK IALRVLSAEA XXXXXXXXXX DATA SEQUENCE XXXXXXXVEI EVVDADQHAA DGCELVLVLG GDGTFLRAAE LARNASIPVL DATA SEQUENCE GVNLGRIGFL AEAEAEAIDA VLEHVVAQDY RVEDRLTLDV VVRQGGRIVN DATA SEQUENCE RGWALNEVSL EKGPRLGVLG VVVEIDGRPV SAFGCDGVLV STPTGSTAYA DATA SEQUENCE FSAGGPVLWP DLEAILVVPN NAHALFGRPM VTSPEATIAI EIEADGHDAL DATA SEQUENCE VFCDGRREML IPAGSRLEVT RCVTSVKWAR LDSAPFTDRL VRKFRLPVTG DATA SEQUENCE WR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 0.001 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 5 R N 1.133 121.685 120.500 0.088 0.000 2.474 5 R HA 0.629 4.969 4.340 -0.000 0.000 0.295 5 R C -0.303 176.031 176.300 0.056 0.000 0.980 5 R CA -0.669 55.457 56.100 0.044 0.000 0.934 5 R CB 2.235 32.556 30.300 0.035 0.000 1.101 5 R HN 0.629 nan 8.270 nan 0.000 0.469 6 S N 1.279 117.004 115.700 0.041 0.000 2.564 6 S HA 0.569 5.038 4.470 -0.000 0.000 0.274 6 S C -1.397 173.220 174.600 0.029 0.000 1.124 6 S CA -0.631 57.593 58.200 0.039 0.000 0.869 6 S CB 1.780 65.005 63.200 0.042 0.000 1.105 6 S HN 0.220 nan 8.310 nan 0.000 0.472 7 V N 3.747 123.675 119.914 0.024 0.000 2.638 7 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 7 V C -0.785 175.310 176.094 0.001 0.000 1.052 7 V CA -0.801 61.507 62.300 0.014 0.000 0.885 7 V CB 1.701 33.536 31.823 0.020 0.000 0.999 7 V HN 0.858 nan 8.190 nan 0.000 0.424 8 L N 5.817 127.032 121.223 -0.014 0.000 2.290 8 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 8 L C -0.729 176.120 176.870 -0.035 0.000 1.078 8 L CA 0.078 54.905 54.840 -0.022 0.000 0.815 8 L CB 1.177 43.217 42.059 -0.030 0.000 1.162 8 L HN 0.652 nan 8.230 nan 0.000 0.435 9 L N 6.309 127.516 121.223 -0.026 0.000 2.313 9 L HA 0.683 5.023 4.340 -0.000 0.000 0.283 9 L C -1.259 175.594 176.870 -0.030 0.000 1.013 9 L CA -0.218 54.604 54.840 -0.030 0.000 0.816 9 L CB 1.820 43.871 42.059 -0.015 0.000 1.236 9 L HN 0.402 nan 8.230 nan 0.000 0.419 10 V N 6.123 126.011 119.914 -0.043 0.000 2.376 10 V HA 0.603 4.723 4.120 -0.000 0.000 0.287 10 V C -0.585 175.498 176.094 -0.019 0.000 1.015 10 V CA -0.484 61.793 62.300 -0.038 0.000 0.834 10 V CB 1.680 33.459 31.823 -0.072 0.000 1.001 10 V HN 0.599 nan 8.190 nan 0.000 0.428 11 V N 2.633 122.553 119.914 0.011 0.000 2.735 11 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 11 V C 0.968 177.118 176.094 0.093 0.000 1.061 11 V CA -0.601 61.724 62.300 0.041 0.000 0.913 11 V CB 1.695 33.536 31.823 0.029 0.000 1.005 11 V HN 0.911 nan 8.190 nan 0.000 0.428 12 H N 1.442 120.504 119.070 -0.013 0.000 2.462 12 H HA 0.012 4.568 4.556 -0.000 0.000 0.292 12 H C 0.834 176.156 175.328 -0.011 0.000 1.049 12 H CA 1.083 57.125 56.048 -0.011 0.000 1.334 12 H CB 0.433 30.189 29.762 -0.009 0.000 1.404 12 H HN 0.925 nan 8.280 nan 0.000 0.544 19 T N -1.846 112.705 114.554 -0.005 0.000 2.978 19 T HA 0.197 4.547 4.350 -0.000 0.000 0.248 19 T C 1.368 176.067 174.700 -0.001 0.000 1.018 19 T CA 0.997 63.095 62.100 -0.004 0.000 1.026 19 T CB -0.033 68.830 68.868 -0.008 0.000 1.032 19 T HN 0.387 nan 8.240 nan 0.000 0.485 20 E N 2.077 122.276 120.200 -0.001 0.000 2.051 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 20 E C 2.458 179.060 176.600 0.004 0.000 0.991 20 E CA 1.845 58.246 56.400 0.001 0.000 0.799 20 E CB -0.615 29.085 29.700 0.000 0.000 0.748 20 E HN 0.732 nan 8.360 nan 0.000 0.449 21 T N 0.808 115.366 114.554 0.005 0.000 2.622 21 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 21 T C 2.279 176.984 174.700 0.009 0.000 1.047 21 T CA 1.192 63.298 62.100 0.009 0.000 1.159 21 T CB -0.687 68.187 68.868 0.010 0.000 0.863 21 T HN 0.223 nan 8.240 nan 0.000 0.422 22 A N 1.848 124.673 122.820 0.007 0.000 1.958 22 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 22 A C 2.478 180.065 177.584 0.005 0.000 1.178 22 A CA 2.195 54.235 52.037 0.006 0.000 0.642 22 A CB -0.867 18.135 19.000 0.004 0.000 0.816 22 A HN 0.567 nan 8.150 nan 0.000 0.453 23 R N -1.151 119.351 120.500 0.004 0.000 2.075 23 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 23 R C 2.428 178.732 176.300 0.006 0.000 1.114 23 R CA 1.291 57.393 56.100 0.004 0.000 0.972 23 R CB -0.216 30.085 30.300 0.002 0.000 0.869 23 R HN 0.469 nan 8.270 nan 0.000 0.437 24 R N 0.077 120.582 120.500 0.007 0.000 2.105 24 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 24 R C 1.970 178.277 176.300 0.012 0.000 1.135 24 R CA 1.521 57.626 56.100 0.009 0.000 0.967 24 R CB -0.272 30.035 30.300 0.011 0.000 0.861 24 R HN 0.098 nan 8.270 nan 0.000 0.442 25 V N 0.810 120.732 119.914 0.012 0.000 2.261 25 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 25 V C 2.324 178.426 176.094 0.012 0.000 1.047 25 V CA 2.193 64.501 62.300 0.014 0.000 1.015 25 V CB -0.662 31.168 31.823 0.012 0.000 0.642 25 V HN 0.481 nan 8.190 nan 0.000 0.446 26 E N 0.588 120.793 120.200 0.009 0.000 2.048 26 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 26 E C 2.283 178.887 176.600 0.007 0.000 1.021 26 E CA 1.969 58.373 56.400 0.007 0.000 0.825 26 E CB -0.106 29.597 29.700 0.004 0.000 0.756 26 E HN 0.576 nan 8.360 nan 0.000 0.454 27 K N -0.025 120.379 120.400 0.007 0.000 1.980 27 K HA -0.201 4.119 4.320 -0.000 0.000 0.223 27 K C 2.282 178.887 176.600 0.008 0.000 1.052 27 K CA 2.062 58.353 56.287 0.007 0.000 0.974 27 K CB -0.650 31.853 32.500 0.006 0.000 0.734 27 K HN 0.115 nan 8.250 nan 0.000 0.447 28 V N 2.110 122.030 119.914 0.011 0.000 2.594 28 V HA -0.192 3.927 4.120 -0.000 0.000 0.253 28 V C 2.246 178.348 176.094 0.014 0.000 1.069 28 V CA 1.392 63.700 62.300 0.012 0.000 1.082 28 V CB -0.468 31.364 31.823 0.015 0.000 0.680 28 V HN 0.306 nan 8.190 nan 0.000 0.469 29 L N 0.095 121.328 121.223 0.016 0.000 2.341 29 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 29 L C 2.517 179.396 176.870 0.015 0.000 1.115 29 L CA 1.366 56.217 54.840 0.018 0.000 0.820 29 L CB -1.260 40.811 42.059 0.021 0.000 0.944 29 L HN 0.466 nan 8.230 nan 0.000 0.452 30 G N 0.543 109.349 108.800 0.011 0.000 2.524 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 30 G C 0.894 175.799 174.900 0.007 0.000 1.239 30 G CA 0.676 45.781 45.100 0.007 0.000 0.798 30 G HN 0.289 nan 8.290 nan 0.000 0.557 31 D N 0.291 120.695 120.400 0.006 0.000 2.397 31 D HA -0.062 4.578 4.640 -0.000 0.000 0.219 31 D C 1.563 177.867 176.300 0.006 0.000 0.975 31 D CA 0.733 54.736 54.000 0.005 0.000 0.940 31 D CB 0.063 40.866 40.800 0.004 0.000 0.884 31 D HN 0.299 nan 8.370 nan 0.000 0.505 32 N N -0.917 117.788 118.700 0.009 0.000 2.118 32 N HA 0.045 4.785 4.740 -0.000 0.000 0.226 32 N C -0.070 175.448 175.510 0.013 0.000 1.305 32 N CA 0.021 53.077 53.050 0.010 0.000 0.890 32 N CB 1.051 39.545 38.487 0.011 0.000 1.118 32 N HN -0.103 nan 8.380 nan 0.000 0.511 33 K N 0.379 120.787 120.400 0.014 0.000 3.379 33 K HA -0.099 4.221 4.320 -0.000 0.000 0.300 33 K C -0.997 175.618 176.600 0.026 0.000 1.302 33 K CA 0.384 56.681 56.287 0.017 0.000 0.877 33 K CB -1.495 31.016 32.500 0.018 0.000 1.343 33 K HN 0.180 nan 8.250 nan 0.000 0.488 34 I N 1.067 121.652 120.570 0.025 0.000 2.336 34 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 34 I C 0.768 176.902 176.117 0.028 0.000 0.991 34 I CA -0.478 60.841 61.300 0.032 0.000 1.227 34 I CB 1.598 39.618 38.000 0.034 0.000 1.366 34 I HN 0.183 nan 8.210 nan 0.000 0.466 35 A N 7.262 130.103 122.820 0.035 0.000 2.407 35 A HA 0.477 4.797 4.320 -0.000 0.000 0.248 35 A C -0.487 177.111 177.584 0.022 0.000 1.082 35 A CA -0.153 51.901 52.037 0.027 0.000 0.785 35 A CB 0.397 19.419 19.000 0.037 0.000 1.020 35 A HN 0.737 nan 8.150 nan 0.000 0.489 36 L N 2.727 123.959 121.223 0.015 0.000 2.325 36 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 36 L C -0.262 176.613 176.870 0.008 0.000 1.004 36 L CA -0.408 54.438 54.840 0.011 0.000 0.823 36 L CB 1.291 43.355 42.059 0.008 0.000 1.236 36 L HN 0.839 nan 8.230 nan 0.000 0.415 37 R N 3.588 124.092 120.500 0.006 0.000 2.255 37 R HA 0.499 4.838 4.340 -0.000 0.000 0.326 37 R C -0.999 175.301 176.300 -0.000 0.000 0.986 37 R CA -0.600 55.503 56.100 0.004 0.000 0.847 37 R CB 2.107 32.410 30.300 0.005 0.000 1.111 37 R HN 0.345 nan 8.270 nan 0.000 0.452 38 V N 5.348 125.262 119.914 0.000 0.000 2.407 38 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 38 V C -0.439 175.655 176.094 -0.000 0.000 1.037 38 V CA -0.739 61.560 62.300 -0.001 0.000 0.900 38 V CB 1.449 33.273 31.823 0.001 0.000 0.983 38 V HN 0.482 nan 8.190 nan 0.000 0.459 39 L N 4.670 125.892 121.223 -0.003 0.000 2.356 39 L HA 0.634 4.974 4.340 -0.000 0.000 0.277 39 L C 0.127 177.000 176.870 0.005 0.000 0.996 39 L CA 0.287 55.127 54.840 0.000 0.000 0.822 39 L CB 2.030 44.086 42.059 -0.005 0.000 1.256 39 L HN 0.625 nan 8.230 nan 0.000 0.413 40 S N 3.087 118.794 115.700 0.012 0.000 2.549 40 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 40 S C 1.153 175.773 174.600 0.032 0.000 1.321 40 S CA 0.191 58.405 58.200 0.024 0.000 1.054 40 S CB 1.106 64.319 63.200 0.021 0.000 0.899 40 S HN 0.926 nan 8.310 nan 0.000 0.497 41 A N 3.999 126.856 122.820 0.061 0.000 1.984 41 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 41 A C 1.822 179.450 177.584 0.074 0.000 1.173 41 A CA 0.884 52.953 52.037 0.054 0.000 0.673 41 A CB -0.672 18.356 19.000 0.046 0.000 0.830 41 A HN 0.893 nan 8.150 nan 0.000 0.453 42 E N 0.578 120.857 120.200 0.132 0.000 2.114 42 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 42 E C 1.351 177.979 176.600 0.048 0.000 1.008 42 E CA 0.955 57.415 56.400 0.100 0.000 0.810 42 E CB -0.372 29.371 29.700 0.073 0.000 0.739 42 E HN 0.676 nan 8.360 nan 0.000 0.456 62 E N 3.551 123.743 120.200 -0.014 0.000 2.230 62 E HA 0.239 4.589 4.350 -0.000 0.000 0.192 62 E C -0.182 176.418 176.600 -0.000 0.000 0.987 62 E CA 0.910 57.306 56.400 -0.007 0.000 0.841 62 E CB 0.404 30.100 29.700 -0.006 0.000 0.783 62 E HN 0.571 nan 8.360 nan 0.000 0.481 63 I N 0.326 120.895 120.570 -0.001 0.000 2.802 63 I HA 0.266 4.436 4.170 -0.000 0.000 0.298 63 I C -0.614 175.503 176.117 0.001 0.000 1.176 63 I CA -0.749 60.552 61.300 0.002 0.000 1.025 63 I CB 2.491 40.492 38.000 0.001 0.000 1.243 63 I HN -0.234 nan 8.210 nan 0.000 0.424 64 E N 3.449 123.651 120.200 0.003 0.000 2.314 64 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 64 E C -1.460 175.142 176.600 0.004 0.000 0.884 64 E CA -0.673 55.729 56.400 0.003 0.000 0.753 64 E CB 3.240 32.943 29.700 0.005 0.000 1.213 64 E HN 0.228 nan 8.360 nan 0.000 0.432 65 V N 2.615 122.531 119.914 0.003 0.000 2.465 65 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 65 V C 0.128 176.226 176.094 0.006 0.000 1.045 65 V CA -0.621 61.681 62.300 0.004 0.000 0.938 65 V CB 1.464 33.289 31.823 0.003 0.000 0.986 65 V HN 0.358 nan 8.190 nan 0.000 0.467 66 V N 3.796 123.714 119.914 0.007 0.000 2.581 66 V HA 0.390 4.509 4.120 -0.000 0.000 0.303 66 V C -0.018 176.082 176.094 0.010 0.000 1.041 66 V CA -0.949 61.357 62.300 0.010 0.000 0.907 66 V CB 1.917 33.746 31.823 0.010 0.000 0.994 66 V HN 0.838 nan 8.190 nan 0.000 0.442 67 D N 2.400 122.808 120.400 0.013 0.000 2.382 67 D HA 0.272 4.912 4.640 -0.000 0.000 0.240 67 D C 0.378 176.686 176.300 0.013 0.000 1.146 67 D CA 0.072 54.080 54.000 0.013 0.000 0.897 67 D CB 1.392 42.201 40.800 0.016 0.000 1.197 67 D HN 0.748 nan 8.370 nan 0.000 0.432 68 A N 1.945 124.771 122.820 0.011 0.000 2.537 68 A HA 0.182 4.502 4.320 -0.000 0.000 0.260 68 A C 0.047 177.637 177.584 0.010 0.000 1.082 68 A CA 0.367 52.409 52.037 0.009 0.000 0.765 68 A CB -0.022 18.983 19.000 0.009 0.000 1.019 68 A HN 0.582 nan 8.150 nan 0.000 0.507 69 D N 0.895 121.300 120.400 0.008 0.000 2.663 69 D HA 0.272 4.912 4.640 -0.000 0.000 0.233 69 D C 0.647 176.939 176.300 -0.014 0.000 1.240 69 D CA -0.425 53.579 54.000 0.006 0.000 0.774 69 D CB 0.829 41.649 40.800 0.033 0.000 1.443 69 D HN 0.424 nan 8.370 nan 0.000 0.441 70 Q N 0.211 119.968 119.800 -0.071 0.000 2.378 70 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 70 Q C 0.572 176.475 176.000 -0.162 0.000 0.954 70 Q CA 1.110 56.829 55.803 -0.140 0.000 0.901 70 Q CB -0.005 28.595 28.738 -0.231 0.000 0.981 70 Q HN 0.519 nan 8.270 nan 0.000 0.483 71 H N -0.422 118.649 119.070 0.002 0.000 2.505 71 H HA 0.401 4.957 4.556 -0.000 0.000 0.289 71 H C 1.412 176.734 175.328 -0.009 0.000 1.052 71 H CA -0.080 55.964 56.048 -0.007 0.000 1.156 71 H CB 0.589 30.349 29.762 -0.004 0.000 1.507 71 H HN 0.366 nan 8.280 nan 0.000 0.548 72 A N 0.853 123.725 122.820 0.087 0.000 1.978 72 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 72 A C 2.154 179.758 177.584 0.034 0.000 1.170 72 A CA 1.608 53.674 52.037 0.049 0.000 0.636 72 A CB -0.326 18.686 19.000 0.021 0.000 0.810 72 A HN 0.446 nan 8.150 nan 0.000 0.448 73 A N -0.804 122.034 122.820 0.030 0.000 2.423 73 A HA 0.308 4.628 4.320 -0.000 0.000 0.246 73 A C 0.057 177.649 177.584 0.013 0.000 1.278 73 A CA -0.033 52.009 52.037 0.007 0.000 0.903 73 A CB -0.300 18.689 19.000 -0.018 0.000 0.997 73 A HN 0.267 nan 8.150 nan 0.000 0.510 74 D N 0.649 121.067 120.400 0.032 0.000 2.662 74 D HA 0.396 5.036 4.640 -0.000 0.000 0.228 74 D C 1.163 177.457 176.300 -0.010 0.000 1.090 74 D CA 1.634 55.640 54.000 0.010 0.000 1.118 74 D CB -0.190 40.601 40.800 -0.015 0.000 1.129 74 D HN 0.429 nan 8.370 nan 0.000 0.472 75 G N -0.352 108.444 108.800 -0.007 0.000 4.080 75 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 75 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 75 G C 0.510 175.408 174.900 -0.003 0.000 0.843 75 G CA -0.365 44.730 45.100 -0.009 0.000 0.856 75 G HN 0.472 nan 8.290 nan 0.000 0.616 76 C N 1.670 120.971 119.300 0.001 0.000 2.500 76 C HA 0.517 4.977 4.460 -0.000 0.000 0.367 76 C C 1.919 176.913 174.990 0.008 0.000 1.283 76 C CA 0.477 59.498 59.018 0.006 0.000 2.456 76 C CB 1.228 28.969 27.740 0.001 0.000 2.457 76 C HN 0.724 nan 8.230 nan 0.000 0.632 77 E N -0.099 120.115 120.200 0.022 0.000 2.276 77 E HA 0.263 4.613 4.350 -0.000 0.000 0.193 77 E C -0.074 176.559 176.600 0.055 0.000 0.983 77 E CA 0.217 56.642 56.400 0.040 0.000 0.861 77 E CB 0.188 29.921 29.700 0.054 0.000 0.817 77 E HN 0.441 nan 8.360 nan 0.000 0.485 78 L N 0.619 121.861 121.223 0.032 0.000 2.506 78 L HA 0.398 4.738 4.340 -0.000 0.000 0.257 78 L C -1.687 175.151 176.870 -0.053 0.000 0.964 78 L CA -1.131 53.707 54.840 -0.003 0.000 0.836 78 L CB 2.570 44.650 42.059 0.035 0.000 1.384 78 L HN -0.123 nan 8.230 nan 0.000 0.410 79 V N 4.714 124.559 119.914 -0.115 0.000 2.350 79 V HA 0.477 4.597 4.120 -0.000 0.000 0.276 79 V C -0.393 175.597 176.094 -0.172 0.000 1.028 79 V CA -0.448 61.766 62.300 -0.143 0.000 0.860 79 V CB 1.229 32.938 31.823 -0.190 0.000 0.990 79 V HN 0.645 nan 8.190 nan 0.000 0.453 80 L N 7.695 128.845 121.223 -0.122 0.000 2.307 80 L HA 0.743 5.083 4.340 -0.000 0.000 0.284 80 L C -0.392 176.411 176.870 -0.113 0.000 1.023 80 L CA 0.050 54.820 54.840 -0.115 0.000 0.810 80 L CB 1.789 43.811 42.059 -0.061 0.000 1.231 80 L HN 0.464 nan 8.230 nan 0.000 0.423 81 V N 5.262 125.101 119.914 -0.124 0.000 2.495 81 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 81 V C -0.237 175.842 176.094 -0.026 0.000 1.031 81 V CA -0.775 61.466 62.300 -0.099 0.000 0.871 81 V CB 1.381 33.099 31.823 -0.174 0.000 0.988 81 V HN 0.600 nan 8.190 nan 0.000 0.432 82 L N 4.667 125.887 121.223 -0.005 0.000 2.305 82 L HA 0.978 5.318 4.340 -0.000 0.000 0.284 82 L C 0.631 177.525 176.870 0.040 0.000 1.013 82 L CA -0.076 54.777 54.840 0.021 0.000 0.819 82 L CB 1.248 43.320 42.059 0.021 0.000 1.227 82 L HN 1.046 nan 8.230 nan 0.000 0.417 83 G N 1.758 110.586 108.800 0.046 0.000 2.357 83 G HA2 0.302 4.262 3.960 -0.000 0.000 0.289 83 G HA3 0.302 4.262 3.960 -0.000 0.000 0.289 83 G C -0.680 174.242 174.900 0.036 0.000 1.302 83 G CA -0.292 44.840 45.100 0.053 0.000 0.936 83 G HN 0.800 nan 8.290 nan 0.000 0.513 84 G N -1.368 107.439 108.800 0.010 0.000 2.574 84 G HA2 0.466 4.426 3.960 -0.000 0.000 0.248 84 G HA3 0.466 4.426 3.960 -0.000 0.000 0.248 84 G C 0.474 175.388 174.900 0.022 0.000 1.422 84 G CA 0.844 45.943 45.100 -0.002 0.000 1.051 84 G HN 0.481 nan 8.290 nan 0.000 0.560 85 D N -0.378 120.026 120.400 0.006 0.000 2.144 85 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 85 D C 2.537 178.875 176.300 0.063 0.000 0.984 85 D CA 1.464 55.489 54.000 0.041 0.000 0.834 85 D CB -0.509 40.309 40.800 0.029 0.000 0.955 85 D HN 0.372 nan 8.370 nan 0.000 0.465 86 G N -0.034 108.762 108.800 -0.007 0.000 2.408 86 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 86 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 86 G C 1.641 176.509 174.900 -0.054 0.000 1.150 86 G CA 1.466 46.543 45.100 -0.039 0.000 0.776 86 G HN 0.266 nan 8.290 nan 0.000 0.542 87 T N 0.734 115.228 114.554 -0.100 0.000 2.746 87 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 87 T C 1.984 176.672 174.700 -0.019 0.000 1.039 87 T CA 0.965 63.001 62.100 -0.107 0.000 1.142 87 T CB -0.370 68.412 68.868 -0.144 0.000 0.866 87 T HN 0.213 nan 8.240 nan 0.000 0.444 88 F N 1.816 121.710 119.950 -0.095 0.000 2.091 88 F HA -0.118 4.409 4.527 0.000 0.000 0.299 88 F C 1.978 177.727 175.800 -0.086 0.000 1.103 88 F CA 1.206 59.147 58.000 -0.100 0.000 1.228 88 F CB -0.416 38.531 39.000 -0.087 0.000 0.984 88 F HN 0.032 nan 8.300 nan 0.000 0.477 89 L N -0.299 121.050 121.223 0.210 0.000 2.012 89 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 89 L C 2.749 179.639 176.870 0.032 0.000 1.073 89 L CA 1.362 56.283 54.840 0.136 0.000 0.748 89 L CB -0.787 41.325 42.059 0.088 0.000 0.891 89 L HN 0.052 nan 8.230 nan 0.000 0.431 90 R N 0.498 120.990 120.500 -0.013 0.000 2.083 90 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 90 R C 2.208 178.477 176.300 -0.052 0.000 1.137 90 R CA 1.956 58.040 56.100 -0.027 0.000 0.951 90 R CB -0.545 29.728 30.300 -0.046 0.000 0.851 90 R HN 0.392 nan 8.270 nan 0.000 0.434 91 A N 0.514 123.254 122.820 -0.134 0.000 1.877 91 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 91 A C 2.397 179.841 177.584 -0.232 0.000 1.186 91 A CA 1.909 53.818 52.037 -0.214 0.000 0.620 91 A CB -0.774 18.018 19.000 -0.348 0.000 0.822 91 A HN 0.466 nan 8.150 nan 0.000 0.443 92 A N -0.447 122.211 122.820 -0.271 0.000 1.940 92 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 92 A C 1.968 179.600 177.584 0.079 0.000 1.176 92 A CA 1.946 53.888 52.037 -0.157 0.000 0.631 92 A CB -0.569 18.427 19.000 -0.005 0.000 0.814 92 A HN 0.685 nan 8.150 nan 0.000 0.446 93 E N -0.314 119.992 120.200 0.177 0.000 2.058 93 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 93 E C 1.929 178.594 176.600 0.108 0.000 0.997 93 E CA 1.448 58.048 56.400 0.333 0.000 0.801 93 E CB -0.207 29.635 29.700 0.237 0.000 0.746 93 E HN 0.667 nan 8.360 nan 0.000 0.450 94 L N 0.058 121.289 121.223 0.014 0.000 2.027 94 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 94 L C 2.635 179.466 176.870 -0.064 0.000 1.074 94 L CA 0.993 55.816 54.840 -0.028 0.000 0.745 94 L CB -0.463 41.572 42.059 -0.041 0.000 0.898 94 L HN 0.178 nan 8.230 nan 0.000 0.433 95 A N 0.327 123.085 122.820 -0.104 0.000 1.978 95 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 95 A C 2.349 179.855 177.584 -0.129 0.000 1.170 95 A CA 2.086 54.048 52.037 -0.125 0.000 0.636 95 A CB -0.547 18.342 19.000 -0.185 0.000 0.810 95 A HN 0.367 nan 8.150 nan 0.000 0.448 96 R N 0.420 120.818 120.500 -0.170 0.000 2.066 96 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 96 R C 1.593 177.744 176.300 -0.249 0.000 1.131 96 R CA 1.993 57.920 56.100 -0.289 0.000 0.955 96 R CB -0.523 29.402 30.300 -0.626 0.000 0.851 96 R HN 0.490 nan 8.270 nan 0.000 0.432 97 N N 0.230 118.817 118.700 -0.189 0.000 2.272 97 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 97 N C 0.879 176.370 175.510 -0.030 0.000 1.014 97 N CA 1.536 54.518 53.050 -0.114 0.000 0.870 97 N CB -0.149 38.288 38.487 -0.083 0.000 0.975 97 N HN 0.429 nan 8.380 nan 0.000 0.433 98 A N -0.675 122.125 122.820 -0.034 0.000 2.390 98 A HA 0.283 4.603 4.320 -0.000 0.000 0.232 98 A C 0.753 178.316 177.584 -0.035 0.000 1.233 98 A CA 0.269 52.301 52.037 -0.009 0.000 0.907 98 A CB 0.008 19.007 19.000 -0.002 0.000 0.967 98 A HN 0.075 nan 8.150 nan 0.000 0.512 99 S N -0.973 114.688 115.700 -0.064 0.000 3.711 99 S HA -0.166 4.304 4.470 -0.000 0.000 0.374 99 S C -0.008 174.570 174.600 -0.036 0.000 0.969 99 S CA 1.085 59.249 58.200 -0.059 0.000 1.198 99 S CB -2.316 60.857 63.200 -0.046 0.000 0.903 99 S HN 1.251 nan 8.310 nan 0.000 0.493 100 I N -2.459 118.085 120.570 -0.043 0.000 3.264 100 I HA 0.831 5.001 4.170 -0.000 0.000 0.315 100 I C -2.695 173.396 176.117 -0.043 0.000 1.154 100 I CA -3.150 58.136 61.300 -0.023 0.000 0.962 100 I CB 0.812 38.803 38.000 -0.015 0.000 1.265 100 I HN -0.071 nan 8.210 nan 0.000 0.463 101 P HA 0.350 nan 4.420 nan 0.000 0.274 101 P C -1.084 176.111 177.300 -0.176 0.000 1.237 101 P CA -0.299 62.759 63.100 -0.070 0.000 0.793 101 P CB 0.745 32.425 31.700 -0.034 0.000 0.977 102 V N 0.380 120.126 119.914 -0.279 0.000 2.914 102 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 102 V C -0.689 175.191 176.094 -0.357 0.000 1.084 102 V CA -0.877 61.181 62.300 -0.403 0.000 0.963 102 V CB 1.901 33.297 31.823 -0.713 0.000 1.025 102 V HN 0.315 nan 8.190 nan 0.000 0.432 103 L N 1.838 122.869 121.223 -0.320 0.000 2.493 103 L HA 0.940 5.280 4.340 -0.000 0.000 0.265 103 L C -0.095 176.720 176.870 -0.092 0.000 0.954 103 L CA 0.111 54.857 54.840 -0.158 0.000 0.844 103 L CB 1.851 43.790 42.059 -0.201 0.000 1.302 103 L HN 1.010 nan 8.230 nan 0.000 0.405 104 G N 3.183 112.049 108.800 0.111 0.000 2.482 104 G HA2 0.663 4.623 3.960 -0.000 0.000 0.317 104 G HA3 0.663 4.623 3.960 -0.000 0.000 0.317 104 G C -1.828 173.131 174.900 0.099 0.000 1.241 104 G CA -0.566 44.626 45.100 0.154 0.000 0.967 104 G HN 0.478 nan 8.290 nan 0.000 0.482 105 V N 2.312 122.264 119.914 0.063 0.000 2.540 105 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 105 V C -0.340 175.777 176.094 0.038 0.000 1.035 105 V CA -1.291 61.034 62.300 0.041 0.000 0.873 105 V CB 1.728 33.567 31.823 0.027 0.000 0.992 105 V HN 0.693 nan 8.190 nan 0.000 0.428 106 N N 2.586 121.299 118.700 0.022 0.000 2.513 106 N HA 0.529 5.269 4.740 -0.000 0.000 0.274 106 N C 0.125 175.639 175.510 0.006 0.000 1.189 106 N CA -0.170 52.885 53.050 0.008 0.000 0.975 106 N CB 2.105 40.579 38.487 -0.021 0.000 1.157 106 N HN 0.574 nan 8.380 nan 0.000 0.465 107 L N 0.303 121.531 121.223 0.008 0.000 3.468 107 L HA 0.326 4.666 4.340 -0.000 0.000 0.181 107 L C 2.085 178.954 176.870 -0.002 0.000 1.344 107 L CA 0.162 55.008 54.840 0.010 0.000 1.236 107 L CB -0.898 41.177 42.059 0.027 0.000 1.635 107 L HN 0.591 nan 8.230 nan 0.000 0.759 108 G N 0.096 108.898 108.800 0.004 0.000 2.616 108 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 108 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 108 G C 0.957 175.842 174.900 -0.025 0.000 1.284 108 G CA 0.163 45.259 45.100 -0.007 0.000 0.823 108 G HN 0.038 nan 8.290 nan 0.000 0.569 109 R N -0.459 120.024 120.500 -0.028 0.000 2.541 109 R HA 0.418 4.758 4.340 -0.000 0.000 0.263 109 R C -0.557 175.686 176.300 -0.095 0.000 1.112 109 R CA -0.644 55.419 56.100 -0.061 0.000 1.170 109 R CB 0.566 30.830 30.300 -0.060 0.000 1.167 109 R HN 0.168 nan 8.270 nan 0.000 0.582 110 I N 0.597 121.080 120.570 -0.146 0.000 2.371 110 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 110 I C 0.877 176.823 176.117 -0.286 0.000 1.028 110 I CA 0.306 61.476 61.300 -0.216 0.000 1.345 110 I CB 1.450 39.295 38.000 -0.259 0.000 1.407 110 I HN 0.541 nan 8.210 nan 0.000 0.501 111 G N 3.910 112.537 108.800 -0.287 0.000 2.630 111 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 111 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 111 G C -0.224 174.430 174.900 -0.409 0.000 1.285 111 G CA -0.398 44.513 45.100 -0.315 0.000 0.958 111 G HN 0.400 nan 8.290 nan 0.000 0.479 112 F N -0.619 119.250 119.950 -0.134 0.000 2.569 112 F HA 0.240 4.767 4.527 -0.000 0.000 0.295 112 F C 2.260 178.002 175.800 -0.097 0.000 1.115 112 F CA 0.520 58.461 58.000 -0.098 0.000 1.450 112 F CB 0.186 39.151 39.000 -0.059 0.000 1.107 112 F HN 0.140 nan 8.300 nan 0.000 0.563 113 L N -1.166 120.035 121.223 -0.036 0.000 2.408 113 L HA 0.321 4.661 4.340 -0.000 0.000 0.215 113 L C 1.400 178.095 176.870 -0.292 0.000 1.081 113 L CA -0.126 54.550 54.840 -0.274 0.000 0.840 113 L CB -0.610 40.979 42.059 -0.783 0.000 1.002 113 L HN -0.057 nan 8.230 nan 0.000 0.468 114 A N 0.245 123.003 122.820 -0.103 0.000 2.406 114 A HA 0.096 4.416 4.320 -0.000 0.000 0.243 114 A C 0.889 178.512 177.584 0.065 0.000 1.082 114 A CA -0.046 52.018 52.037 0.046 0.000 0.786 114 A CB 0.348 19.376 19.000 0.047 0.000 1.029 114 A HN 0.123 nan 8.150 nan 0.000 0.495 115 E N -0.661 119.596 120.200 0.094 0.000 2.481 115 E HA 0.425 4.775 4.350 -0.000 0.000 0.198 115 E C 0.118 176.743 176.600 0.041 0.000 1.027 115 E CA 0.952 57.398 56.400 0.077 0.000 0.900 115 E CB 0.567 30.318 29.700 0.085 0.000 0.993 115 E HN 0.805 nan 8.360 nan 0.000 0.482 116 A N 0.221 123.061 122.820 0.033 0.000 2.586 116 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 116 A C -1.199 176.394 177.584 0.014 0.000 1.062 116 A CA -0.717 51.333 52.037 0.022 0.000 0.666 116 A CB 1.183 20.200 19.000 0.029 0.000 1.281 116 A HN -0.036 nan 8.150 nan 0.000 0.421 117 E N 0.044 120.249 120.200 0.008 0.000 2.244 117 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 117 E C 1.065 177.670 176.600 0.008 0.000 0.914 117 E CA -0.314 56.086 56.400 0.000 0.000 0.794 117 E CB 2.016 31.708 29.700 -0.014 0.000 1.210 117 E HN 0.895 nan 8.360 nan 0.000 0.414 118 A N 2.162 124.986 122.820 0.005 0.000 1.971 118 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 118 A C 1.678 179.269 177.584 0.012 0.000 1.182 118 A CA 1.974 54.017 52.037 0.010 0.000 0.649 118 A CB -0.509 18.494 19.000 0.006 0.000 0.818 118 A HN 0.614 nan 8.150 nan 0.000 0.458 119 E N -0.496 119.709 120.200 0.008 0.000 2.265 119 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 119 E C 1.495 178.105 176.600 0.018 0.000 0.996 119 E CA 1.021 57.427 56.400 0.010 0.000 0.832 119 E CB -0.283 29.421 29.700 0.006 0.000 0.756 119 E HN 0.604 nan 8.360 nan 0.000 0.491 120 A N -0.080 122.754 122.820 0.023 0.000 2.610 120 A HA 0.230 4.550 4.320 -0.000 0.000 0.286 120 A C 1.515 179.126 177.584 0.045 0.000 1.306 120 A CA -0.338 51.720 52.037 0.035 0.000 0.942 120 A CB -0.398 18.625 19.000 0.038 0.000 1.112 120 A HN 0.212 nan 8.150 nan 0.000 0.527 121 I N 0.016 120.608 120.570 0.036 0.000 2.264 121 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 121 I C 1.624 177.770 176.117 0.048 0.000 1.111 121 I CA 2.073 63.397 61.300 0.039 0.000 1.382 121 I CB -0.011 38.005 38.000 0.027 0.000 1.060 121 I HN 0.391 nan 8.210 nan 0.000 0.418 122 D N 0.722 121.147 120.400 0.041 0.000 2.087 122 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 122 D C 2.307 178.639 176.300 0.053 0.000 0.993 122 D CA 1.892 55.915 54.000 0.038 0.000 0.828 122 D CB -0.456 40.360 40.800 0.027 0.000 0.968 122 D HN 0.472 nan 8.370 nan 0.000 0.448 123 A N 0.236 123.099 122.820 0.072 0.000 1.917 123 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 123 A C 2.439 180.152 177.584 0.214 0.000 1.182 123 A CA 1.796 53.903 52.037 0.117 0.000 0.633 123 A CB -0.949 18.132 19.000 0.135 0.000 0.819 123 A HN 0.165 nan 8.150 nan 0.000 0.448 124 V N -0.033 119.988 119.914 0.179 0.000 2.261 124 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 124 V C 2.542 178.747 176.094 0.185 0.000 1.047 124 V CA 1.942 64.361 62.300 0.199 0.000 1.015 124 V CB -0.915 30.971 31.823 0.105 0.000 0.642 124 V HN 0.573 nan 8.190 nan 0.000 0.446 125 L N -0.272 121.017 121.223 0.110 0.000 2.043 125 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 125 L C 2.649 179.563 176.870 0.074 0.000 1.075 125 L CA 1.949 56.839 54.840 0.083 0.000 0.752 125 L CB -0.510 41.579 42.059 0.050 0.000 0.891 125 L HN 0.387 nan 8.230 nan 0.000 0.432 126 E N -0.838 119.383 120.200 0.034 0.000 2.118 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 126 E C 2.130 178.677 176.600 -0.089 0.000 0.992 126 E CA 1.238 57.601 56.400 -0.062 0.000 0.804 126 E CB 0.082 29.693 29.700 -0.149 0.000 0.741 126 E HN 0.505 nan 8.360 nan 0.000 0.458 127 H N -1.299 117.825 119.070 0.090 0.000 2.436 127 H HA 0.006 4.562 4.556 -0.000 0.000 0.294 127 H C 2.179 177.621 175.328 0.190 0.000 1.048 127 H CA 1.024 57.150 56.048 0.130 0.000 1.353 127 H CB 0.145 30.017 29.762 0.184 0.000 1.414 127 H HN 0.103 nan 8.280 nan 0.000 0.536 128 V N 0.789 120.882 119.914 0.298 0.000 2.261 128 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 128 V C 2.731 178.930 176.094 0.176 0.000 1.047 128 V CA 1.264 63.739 62.300 0.291 0.000 1.015 128 V CB -0.538 31.388 31.823 0.173 0.000 0.642 128 V HN 0.153 nan 8.190 nan 0.000 0.446 129 V N 0.342 120.313 119.914 0.095 0.000 2.255 129 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 129 V C 2.692 178.793 176.094 0.012 0.000 1.051 129 V CA 2.291 64.616 62.300 0.042 0.000 1.018 129 V CB -1.192 30.641 31.823 0.017 0.000 0.641 129 V HN 0.580 nan 8.190 nan 0.000 0.445 130 A N -1.473 121.344 122.820 -0.005 0.000 2.019 130 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 130 A C 1.609 179.136 177.584 -0.095 0.000 1.164 130 A CA 1.350 53.361 52.037 -0.043 0.000 0.644 130 A CB -0.519 18.448 19.000 -0.055 0.000 0.805 130 A HN 0.755 nan 8.150 nan 0.000 0.449 131 Q N -1.013 118.689 119.800 -0.164 0.000 2.468 131 Q HA -0.236 4.104 4.340 -0.000 0.000 0.289 131 Q C -0.457 175.246 176.000 -0.496 0.000 1.299 131 Q CA 0.889 56.427 55.803 -0.442 0.000 0.838 131 Q CB -1.302 27.299 28.738 -0.228 0.000 1.195 131 Q HN 0.839 nan 8.270 nan 0.000 0.456 132 D N -0.958 119.219 120.400 -0.372 0.000 2.501 132 D HA 0.100 4.740 4.640 -0.000 0.000 0.226 132 D C -0.311 175.949 176.300 -0.066 0.000 1.198 132 D CA -0.198 53.709 54.000 -0.155 0.000 0.830 132 D CB -0.245 40.558 40.800 0.005 0.000 1.014 132 D HN 0.409 nan 8.370 nan 0.000 0.496 133 Y N -0.592 119.762 120.300 0.090 0.000 2.320 133 Y HA 0.602 5.152 4.550 -0.000 0.000 0.324 133 Y C 0.784 176.715 175.900 0.051 0.000 1.190 133 Y CA -1.600 56.534 58.100 0.056 0.000 1.215 133 Y CB 0.617 39.104 38.460 0.045 0.000 1.221 133 Y HN -0.348 nan 8.280 nan 0.000 0.486 134 R N 1.329 121.974 120.500 0.242 0.000 2.594 134 R HA 0.441 4.781 4.340 -0.000 0.000 0.272 134 R C -1.255 175.190 176.300 0.242 0.000 1.074 134 R CA -0.585 55.624 56.100 0.182 0.000 1.105 134 R CB 1.310 31.682 30.300 0.120 0.000 1.008 134 R HN 0.649 nan 8.270 nan 0.000 0.472 135 V N 3.492 123.527 119.914 0.202 0.000 2.409 135 V HA 0.150 4.270 4.120 -0.000 0.000 0.290 135 V C -0.681 175.506 176.094 0.154 0.000 1.017 135 V CA -0.746 61.675 62.300 0.201 0.000 0.841 135 V CB 1.689 33.640 31.823 0.212 0.000 1.003 135 V HN 0.744 nan 8.190 nan 0.000 0.426 136 E N 2.913 123.214 120.200 0.168 0.000 2.158 136 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 136 E C -0.964 175.725 176.600 0.147 0.000 0.911 136 E CA -0.871 55.602 56.400 0.121 0.000 0.767 136 E CB 1.325 31.068 29.700 0.071 0.000 1.120 136 E HN 0.401 nan 8.360 nan 0.000 0.405 137 D N 1.974 122.439 120.400 0.109 0.000 2.525 137 D HA 0.047 4.687 4.640 -0.000 0.000 0.235 137 D C -0.436 175.895 176.300 0.052 0.000 1.137 137 D CA 0.443 54.507 54.000 0.106 0.000 0.868 137 D CB 0.564 41.404 40.800 0.067 0.000 1.180 137 D HN 0.379 nan 8.370 nan 0.000 0.465 138 R N 2.367 122.908 120.500 0.068 0.000 2.561 138 R HA 0.359 4.699 4.340 -0.000 0.000 0.297 138 R C -1.293 175.012 176.300 0.009 0.000 0.969 138 R CA -0.965 55.079 56.100 -0.094 0.000 0.879 138 R CB 0.744 30.758 30.300 -0.477 0.000 1.178 138 R HN 0.279 nan 8.270 nan 0.000 0.445 139 L N 3.282 124.489 121.223 -0.027 0.000 2.601 139 L HA 0.289 4.629 4.340 -0.000 0.000 0.277 139 L C -1.083 175.841 176.870 0.090 0.000 1.219 139 L CA 1.221 56.078 54.840 0.028 0.000 0.915 139 L CB 0.237 42.298 42.059 0.002 0.000 1.160 139 L HN 0.775 nan 8.230 nan 0.000 0.494 140 T N 6.528 121.160 114.554 0.130 0.000 2.863 140 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 140 T C -0.100 174.704 174.700 0.175 0.000 1.009 140 T CA -0.580 61.643 62.100 0.205 0.000 0.989 140 T CB 1.307 70.324 68.868 0.248 0.000 1.004 140 T HN 0.564 nan 8.240 nan 0.000 0.455 141 L N 2.234 123.573 121.223 0.193 0.000 2.325 141 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 141 L C -0.148 176.834 176.870 0.186 0.000 1.054 141 L CA -0.822 54.106 54.840 0.147 0.000 0.804 141 L CB 1.259 43.381 42.059 0.105 0.000 1.200 141 L HN 0.626 nan 8.230 nan 0.000 0.436 142 D N 1.722 122.207 120.400 0.143 0.000 2.278 142 D HA 0.483 5.123 4.640 -0.000 0.000 0.245 142 D C -1.283 175.081 176.300 0.107 0.000 1.052 142 D CA -0.268 53.821 54.000 0.148 0.000 0.834 142 D CB 2.191 43.056 40.800 0.109 0.000 1.194 142 D HN 0.182 nan 8.370 nan 0.000 0.481 143 V N 4.657 124.634 119.914 0.106 0.000 2.735 143 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 143 V C -1.084 175.045 176.094 0.057 0.000 1.061 143 V CA -0.472 61.869 62.300 0.068 0.000 0.913 143 V CB 1.734 33.586 31.823 0.049 0.000 1.005 143 V HN 0.516 nan 8.190 nan 0.000 0.428 144 V N 4.130 124.068 119.914 0.040 0.000 2.789 144 V HA 0.737 4.857 4.120 -0.000 0.000 0.311 144 V C -0.677 175.428 176.094 0.019 0.000 1.073 144 V CA -0.770 61.549 62.300 0.032 0.000 0.921 144 V CB 1.623 33.464 31.823 0.030 0.000 1.009 144 V HN 0.615 nan 8.190 nan 0.000 0.426 145 V N 5.261 125.182 119.914 0.013 0.000 2.318 145 V HA 0.538 4.657 4.120 -0.000 0.000 0.271 145 V C 0.426 176.523 176.094 0.005 0.000 1.030 145 V CA -0.495 61.807 62.300 0.004 0.000 0.844 145 V CB 0.797 32.618 31.823 -0.003 0.000 1.015 145 V HN 1.083 nan 8.190 nan 0.000 0.460 146 R N 4.177 124.680 120.500 0.004 0.000 2.589 146 R HA 0.780 5.120 4.340 -0.000 0.000 0.293 146 R C -0.899 175.401 176.300 -0.000 0.000 0.963 146 R CA -0.842 55.260 56.100 0.003 0.000 0.905 146 R CB 2.201 32.504 30.300 0.005 0.000 1.144 146 R HN 0.643 nan 8.270 nan 0.000 0.459 147 Q N 1.374 121.173 119.800 -0.001 0.000 2.263 147 Q HA 0.344 4.684 4.340 -0.000 0.000 0.266 147 Q C -0.351 175.648 176.000 -0.003 0.000 1.002 147 Q CA 0.032 55.833 55.803 -0.003 0.000 0.790 147 Q CB 1.734 30.470 28.738 -0.004 0.000 1.272 147 Q HN 1.033 nan 8.270 nan 0.000 0.435 148 G N 2.610 111.408 108.800 -0.004 0.000 2.371 148 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.299 148 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.299 148 G C 0.810 175.709 174.900 -0.002 0.000 1.014 148 G CA 0.705 45.803 45.100 -0.004 0.000 1.097 148 G HN 1.772 nan 8.290 nan 0.000 0.512 149 G N -0.692 108.107 108.800 -0.001 0.000 2.245 149 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 149 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 149 G C 0.683 175.585 174.900 0.002 0.000 0.985 149 G CA 1.469 46.569 45.100 0.000 0.000 0.625 149 G HN 1.948 nan 8.290 nan 0.000 0.536 150 R N 0.149 120.651 120.500 0.002 0.000 2.604 150 R HA 0.731 5.071 4.340 -0.000 0.000 0.287 150 R C -0.518 175.785 176.300 0.005 0.000 0.970 150 R CA -1.104 54.998 56.100 0.004 0.000 0.946 150 R CB 1.250 31.552 30.300 0.003 0.000 1.127 150 R HN 0.173 nan 8.270 nan 0.000 0.473 151 I N 3.474 124.048 120.570 0.007 0.000 2.352 151 I HA 0.025 4.195 4.170 -0.000 0.000 0.290 151 I C 1.102 177.225 176.117 0.009 0.000 1.036 151 I CA -0.247 61.059 61.300 0.010 0.000 1.336 151 I CB 1.837 39.846 38.000 0.013 0.000 1.407 151 I HN 0.641 nan 8.210 nan 0.000 0.497 152 V N 1.760 121.678 119.914 0.007 0.000 3.432 152 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 152 V C 0.146 176.244 176.094 0.006 0.000 1.464 152 V CA -0.056 62.247 62.300 0.005 0.000 1.046 152 V CB -0.232 31.592 31.823 0.002 0.000 0.887 152 V HN 0.790 nan 8.190 nan 0.000 0.441 153 N N 1.322 120.027 118.700 0.009 0.000 3.185 153 N HA 0.565 5.305 4.740 -0.000 0.000 0.238 153 N C -1.310 174.213 175.510 0.021 0.000 1.451 153 N CA -0.285 52.771 53.050 0.011 0.000 0.888 153 N CB 2.803 41.290 38.487 -0.000 0.000 1.413 153 N HN 0.649 nan 8.380 nan 0.000 0.511 154 R N -0.421 120.099 120.500 0.032 0.000 2.728 154 R HA 0.845 5.185 4.340 -0.000 0.000 0.274 154 R C -0.803 175.544 176.300 0.079 0.000 1.030 154 R CA -0.802 55.329 56.100 0.052 0.000 0.876 154 R CB 0.715 31.050 30.300 0.059 0.000 1.259 154 R HN 0.623 nan 8.270 nan 0.000 0.468 155 G N -0.388 108.481 108.800 0.114 0.000 2.548 155 G HA2 0.596 4.556 3.960 -0.000 0.000 0.301 155 G HA3 0.596 4.556 3.960 -0.000 0.000 0.301 155 G C -2.086 172.969 174.900 0.259 0.000 1.349 155 G CA -0.479 44.718 45.100 0.161 0.000 0.792 155 G HN 0.823 nan 8.290 nan 0.000 0.481 156 W N -1.389 119.930 121.300 0.033 0.000 3.025 156 W HA 0.844 5.504 4.660 -0.000 0.000 0.343 156 W C -1.058 175.495 176.519 0.056 0.000 1.246 156 W CA -1.207 56.164 57.345 0.042 0.000 1.178 156 W CB 1.191 30.675 29.460 0.041 0.000 1.463 156 W HN 1.644 nan 8.180 nan 0.000 0.578 157 A N 1.610 124.468 122.820 0.063 0.000 2.589 157 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 157 A C -1.095 176.570 177.584 0.136 0.000 1.062 157 A CA -0.159 51.779 52.037 -0.166 0.000 0.686 157 A CB 1.704 20.649 19.000 -0.093 0.000 1.282 157 A HN 1.211 nan 8.150 nan 0.000 0.404 158 L N 0.646 121.929 121.223 0.099 0.000 2.609 158 L HA 0.429 4.769 4.340 -0.000 0.000 0.230 158 L C 0.922 177.895 176.870 0.171 0.000 1.064 158 L CA 1.056 56.058 54.840 0.270 0.000 0.873 158 L CB 0.110 42.431 42.059 0.436 0.000 1.139 158 L HN 0.615 nan 8.230 nan 0.000 0.490 159 N N 0.096 118.852 118.700 0.093 0.000 2.523 159 N HA 0.161 4.901 4.740 -0.000 0.000 0.209 159 N C -0.659 174.879 175.510 0.046 0.000 1.039 159 N CA 0.946 54.034 53.050 0.064 0.000 1.002 159 N CB 0.359 38.880 38.487 0.058 0.000 1.270 159 N HN 0.489 nan 8.380 nan 0.000 0.481 160 E N -0.978 119.242 120.200 0.033 0.000 2.363 160 E HA 0.399 4.749 4.350 -0.000 0.000 0.281 160 E C -1.492 175.130 176.600 0.038 0.000 0.953 160 E CA -0.635 55.795 56.400 0.050 0.000 0.778 160 E CB 2.341 32.096 29.700 0.093 0.000 1.220 160 E HN -0.234 nan 8.360 nan 0.000 0.431 161 V N 1.497 121.438 119.914 0.046 0.000 2.432 161 V HA 0.490 4.610 4.120 -0.000 0.000 0.275 161 V C -0.234 175.917 176.094 0.095 0.000 1.043 161 V CA -0.493 61.837 62.300 0.050 0.000 0.925 161 V CB 1.398 33.243 31.823 0.037 0.000 0.985 161 V HN 0.700 nan 8.190 nan 0.000 0.466 162 S N 5.801 121.588 115.700 0.145 0.000 2.532 162 S HA 0.521 4.991 4.470 -0.000 0.000 0.318 162 S C -0.774 173.936 174.600 0.182 0.000 1.083 162 S CA -0.606 57.720 58.200 0.209 0.000 1.131 162 S CB 0.495 63.898 63.200 0.338 0.000 0.973 162 S HN 0.609 nan 8.310 nan 0.000 0.468 163 L N 4.925 126.223 121.223 0.125 0.000 2.349 163 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 163 L C -0.210 176.735 176.870 0.125 0.000 1.115 163 L CA 0.759 55.651 54.840 0.088 0.000 0.820 163 L CB 0.767 42.865 42.059 0.065 0.000 1.135 163 L HN 0.719 nan 8.230 nan 0.000 0.445 164 E N 2.805 123.070 120.200 0.108 0.000 2.390 164 E HA 0.268 4.618 4.350 -0.000 0.000 0.277 164 E C -1.312 175.346 176.600 0.098 0.000 0.939 164 E CA -1.172 55.315 56.400 0.145 0.000 0.769 164 E CB 1.861 31.712 29.700 0.251 0.000 1.251 164 E HN 0.493 nan 8.360 nan 0.000 0.450 165 K N 0.522 120.982 120.400 0.099 0.000 2.530 165 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 165 K C 0.923 177.556 176.600 0.055 0.000 1.004 165 K CA 0.740 57.069 56.287 0.070 0.000 1.071 165 K CB 0.392 32.930 32.500 0.063 0.000 0.876 165 K HN 0.680 nan 8.250 nan 0.000 0.487 166 G N 4.941 113.758 108.800 0.029 0.000 2.551 166 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.214 166 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.214 166 G C -1.662 173.228 174.900 -0.016 0.000 1.250 166 G CA -0.089 45.019 45.100 0.013 0.000 0.825 166 G HN 0.536 nan 8.290 nan 0.000 0.549 167 P HA 0.226 nan 4.420 nan 0.000 0.268 167 P C 0.471 177.729 177.300 -0.070 0.000 1.204 167 P CA -0.385 62.639 63.100 -0.127 0.000 0.768 167 P CB 0.853 32.365 31.700 -0.314 0.000 0.842 168 R N 1.881 122.356 120.500 -0.040 0.000 2.261 168 R HA -0.049 4.291 4.340 -0.000 0.000 0.236 168 R C 0.837 177.125 176.300 -0.020 0.000 1.141 168 R CA 0.867 56.958 56.100 -0.015 0.000 1.001 168 R CB -1.161 29.134 30.300 -0.008 0.000 0.866 168 R HN 0.562 nan 8.270 nan 0.000 0.468 169 L N -3.753 117.442 121.223 -0.046 0.000 2.422 169 L HA 0.768 5.108 4.340 -0.000 0.000 0.264 169 L C -0.170 176.669 176.870 -0.052 0.000 0.984 169 L CA -0.311 54.507 54.840 -0.037 0.000 0.819 169 L CB 2.604 44.646 42.059 -0.029 0.000 1.330 169 L HN 0.224 nan 8.230 nan 0.000 0.410 170 G N 1.234 110.018 108.800 -0.027 0.000 2.498 170 G HA2 0.142 4.102 3.960 -0.000 0.000 0.651 170 G HA3 0.142 4.102 3.960 -0.000 0.000 0.651 170 G C -1.829 173.073 174.900 0.002 0.000 1.284 170 G CA -0.171 44.919 45.100 -0.015 0.000 0.950 170 G HN 0.876 nan 8.290 nan 0.000 0.511 171 V N 0.188 120.116 119.914 0.023 0.000 3.155 171 V HA 0.875 4.995 4.120 -0.000 0.000 0.313 171 V C -0.423 175.713 176.094 0.069 0.000 1.162 171 V CA -0.971 61.355 62.300 0.045 0.000 1.048 171 V CB 1.950 33.794 31.823 0.034 0.000 1.092 171 V HN 1.067 nan 8.190 nan 0.000 0.447 172 L N 1.780 123.056 121.223 0.089 0.000 2.341 172 L HA 0.735 5.074 4.340 -0.000 0.000 0.278 172 L C 0.206 177.127 176.870 0.085 0.000 1.005 172 L CA -0.184 54.710 54.840 0.090 0.000 0.818 172 L CB 1.259 43.372 42.059 0.089 0.000 1.259 172 L HN 0.805 nan 8.230 nan 0.000 0.418 173 G N 3.712 112.547 108.800 0.057 0.000 2.415 173 G HA2 0.503 4.463 3.960 -0.000 0.000 0.269 173 G HA3 0.503 4.463 3.960 -0.000 0.000 0.269 173 G C -1.111 173.776 174.900 -0.022 0.000 1.209 173 G CA -0.226 44.887 45.100 0.022 0.000 0.835 173 G HN 0.464 nan 8.290 nan 0.000 0.534 174 V N 1.654 121.510 119.914 -0.098 0.000 3.000 174 V HA 0.441 4.561 4.120 -0.000 0.000 0.300 174 V C -0.958 174.960 176.094 -0.293 0.000 1.251 174 V CA -0.553 61.643 62.300 -0.174 0.000 0.972 174 V CB 2.488 34.197 31.823 -0.190 0.000 1.065 174 V HN 0.643 nan 8.190 nan 0.000 0.431 175 V N 5.272 125.055 119.914 -0.219 0.000 2.525 175 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 175 V C -0.537 175.462 176.094 -0.158 0.000 1.034 175 V CA -0.586 61.587 62.300 -0.212 0.000 0.863 175 V CB 2.030 33.779 31.823 -0.125 0.000 0.999 175 V HN 0.575 nan 8.190 nan 0.000 0.423 176 V N 4.267 124.085 119.914 -0.159 0.000 2.513 176 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 176 V C -0.244 175.833 176.094 -0.028 0.000 1.035 176 V CA -0.414 61.848 62.300 -0.063 0.000 0.889 176 V CB 1.939 33.762 31.823 -0.000 0.000 0.988 176 V HN 0.944 nan 8.190 nan 0.000 0.440 177 E N 2.989 123.186 120.200 -0.007 0.000 2.308 177 E HA 0.641 4.991 4.350 -0.000 0.000 0.275 177 E C -1.950 174.655 176.600 0.009 0.000 0.890 177 E CA -0.674 55.722 56.400 -0.007 0.000 0.754 177 E CB 2.478 32.169 29.700 -0.015 0.000 1.207 177 E HN 0.544 nan 8.360 nan 0.000 0.426 178 I N 3.128 123.704 120.570 0.009 0.000 2.466 178 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 178 I C -0.850 175.272 176.117 0.009 0.000 1.026 178 I CA -0.309 61.000 61.300 0.016 0.000 1.078 178 I CB 1.903 39.919 38.000 0.026 0.000 1.249 178 I HN 0.531 nan 8.210 nan 0.000 0.429 179 D N 5.870 126.277 120.400 0.011 0.000 2.720 179 D HA -0.211 4.429 4.640 -0.000 0.000 0.229 179 D C 1.260 177.562 176.300 0.002 0.000 1.198 179 D CA 1.704 55.709 54.000 0.008 0.000 0.639 179 D CB -0.721 40.084 40.800 0.008 0.000 1.003 179 D HN 1.132 nan 8.370 nan 0.000 0.411 180 G N -0.674 108.127 108.800 0.001 0.000 2.245 180 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 180 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 180 G C 0.340 175.235 174.900 -0.008 0.000 0.985 180 G CA 0.320 45.418 45.100 -0.003 0.000 0.625 180 G HN 0.396 nan 8.290 nan 0.000 0.536 181 R N 1.191 121.686 120.500 -0.009 0.000 2.295 181 R HA 0.458 4.798 4.340 -0.000 0.000 0.324 181 R C -2.440 173.847 176.300 -0.020 0.000 0.968 181 R CA -2.450 53.641 56.100 -0.015 0.000 0.837 181 R CB 1.341 31.632 30.300 -0.015 0.000 1.133 181 R HN 0.248 nan 8.270 nan 0.000 0.450 182 P HA -0.004 nan 4.420 nan 0.000 0.268 182 P C 0.292 177.565 177.300 -0.046 0.000 1.205 182 P CA -0.009 63.068 63.100 -0.038 0.000 0.771 182 P CB 1.457 33.130 31.700 -0.045 0.000 0.858 183 V N 1.671 121.559 119.914 -0.044 0.000 3.484 183 V HA 0.186 4.306 4.120 -0.000 0.000 0.252 183 V C 0.407 176.449 176.094 -0.086 0.000 1.282 183 V CA 1.007 63.268 62.300 -0.066 0.000 1.104 183 V CB 0.534 32.346 31.823 -0.019 0.000 0.868 183 V HN 0.630 nan 8.190 nan 0.000 0.457 184 S N -0.614 115.062 115.700 -0.040 0.000 2.543 184 S HA 0.787 5.257 4.470 -0.000 0.000 0.274 184 S C -1.103 173.390 174.600 -0.177 0.000 1.149 184 S CA 0.095 58.291 58.200 -0.005 0.000 0.866 184 S CB 1.800 65.172 63.200 0.286 0.000 1.111 184 S HN 0.645 nan 8.310 nan 0.000 0.457 185 A N 2.524 125.243 122.820 -0.167 0.000 2.357 185 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 185 A C -1.093 176.381 177.584 -0.183 0.000 1.121 185 A CA -0.582 51.276 52.037 -0.300 0.000 0.742 185 A CB 0.183 19.102 19.000 -0.134 0.000 1.181 185 A HN 0.896 nan 8.150 nan 0.000 0.454 186 F N 0.385 120.370 119.950 0.058 0.000 2.711 186 F HA 0.839 5.366 4.527 0.000 0.000 0.313 186 F C 0.374 176.213 175.800 0.065 0.000 1.141 186 F CA -1.146 56.896 58.000 0.070 0.000 0.941 186 F CB 0.664 39.715 39.000 0.086 0.000 1.349 186 F HN 0.688 nan 8.300 nan 0.000 0.464 187 G N -0.551 108.462 108.800 0.355 0.000 2.476 187 G HA2 0.555 4.515 3.960 -0.000 0.000 0.269 187 G HA3 0.555 4.515 3.960 -0.000 0.000 0.269 187 G C -0.832 174.279 174.900 0.351 0.000 1.195 187 G CA -0.062 45.197 45.100 0.265 0.000 0.843 187 G HN 1.425 nan 8.290 nan 0.000 0.545 188 C N -0.260 119.197 119.300 0.261 0.000 3.293 188 C HA 0.591 5.051 4.460 -0.000 0.000 0.362 188 C C 0.468 175.538 174.990 0.135 0.000 1.539 188 C CA -0.748 58.393 59.018 0.205 0.000 1.201 188 C CB 1.226 29.149 27.740 0.306 0.000 1.770 188 C HN 0.495 nan 8.230 nan 0.000 0.440 189 D N 0.149 120.610 120.400 0.101 0.000 2.305 189 D HA 0.455 5.095 4.640 -0.000 0.000 0.206 189 D C 0.965 177.334 176.300 0.113 0.000 0.974 189 D CA 2.162 56.218 54.000 0.094 0.000 0.871 189 D CB 0.537 41.386 40.800 0.082 0.000 0.947 189 D HN 1.187 nan 8.370 nan 0.000 0.516 190 G N -1.566 107.308 108.800 0.124 0.000 2.323 190 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 190 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 190 G C -1.919 173.063 174.900 0.137 0.000 1.278 190 G CA -0.562 44.616 45.100 0.130 0.000 0.860 190 G HN -0.064 nan 8.290 nan 0.000 0.504 191 V N 0.517 120.502 119.914 0.119 0.000 2.733 191 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 191 V C -0.823 175.313 176.094 0.071 0.000 1.084 191 V CA -0.898 61.467 62.300 0.108 0.000 0.905 191 V CB 1.714 33.619 31.823 0.137 0.000 1.010 191 V HN 0.690 nan 8.190 nan 0.000 0.424 192 L N 4.591 125.831 121.223 0.028 0.000 2.289 192 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 192 L C -0.147 176.741 176.870 0.031 0.000 1.049 192 L CA -0.154 54.698 54.840 0.019 0.000 0.804 192 L CB 1.640 43.665 42.059 -0.056 0.000 1.195 192 L HN 0.464 nan 8.230 nan 0.000 0.428 193 V N 2.997 122.938 119.914 0.045 0.000 2.378 193 V HA 0.530 4.650 4.120 -0.000 0.000 0.288 193 V C 0.091 176.209 176.094 0.039 0.000 1.016 193 V CA -0.373 61.952 62.300 0.041 0.000 0.840 193 V CB 1.728 33.578 31.823 0.046 0.000 0.994 193 V HN 0.869 nan 8.190 nan 0.000 0.431 194 S N 3.248 118.966 115.700 0.029 0.000 2.542 194 S HA 0.628 5.097 4.470 -0.000 0.000 0.293 194 S C -0.285 174.327 174.600 0.019 0.000 1.089 194 S CA -0.313 57.903 58.200 0.027 0.000 0.961 194 S CB 2.062 65.273 63.200 0.019 0.000 1.062 194 S HN 0.730 nan 8.310 nan 0.000 0.483 195 T N 3.742 118.307 114.554 0.018 0.000 2.913 195 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 195 T C -1.812 172.867 174.700 -0.034 0.000 1.008 195 T CA -1.663 60.440 62.100 0.005 0.000 1.067 195 T CB 1.091 69.977 68.868 0.029 0.000 0.996 195 T HN 0.409 nan 8.240 nan 0.000 0.513 196 P HA -0.048 nan 4.420 nan 0.000 0.218 196 P C 1.498 178.684 177.300 -0.189 0.000 1.148 196 P CA 1.050 64.085 63.100 -0.108 0.000 0.822 196 P CB 0.087 31.715 31.700 -0.120 0.000 0.784 197 T N -1.172 113.263 114.554 -0.198 0.000 2.788 197 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 197 T C 1.935 176.536 174.700 -0.164 0.000 1.044 197 T CA 1.787 63.745 62.100 -0.236 0.000 1.139 197 T CB -1.152 67.614 68.868 -0.170 0.000 0.867 197 T HN 0.201 nan 8.240 nan 0.000 0.454 198 G N 1.119 109.870 108.800 -0.080 0.000 2.534 198 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 198 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 198 G C 1.673 176.555 174.900 -0.031 0.000 1.128 198 G CA 0.970 46.053 45.100 -0.029 0.000 0.784 198 G HN 0.621 nan 8.290 nan 0.000 0.542 199 S N -0.977 114.688 115.700 -0.059 0.000 2.603 199 S HA 0.020 4.490 4.470 -0.000 0.000 0.229 199 S C 1.753 176.383 174.600 0.049 0.000 0.972 199 S CA 1.387 59.589 58.200 0.003 0.000 0.935 199 S CB -0.020 63.181 63.200 0.001 0.000 0.769 199 S HN 0.148 nan 8.310 nan 0.000 0.536 200 T N 0.137 114.648 114.554 -0.071 0.000 3.022 200 T HA 0.610 4.960 4.350 -0.000 0.000 0.250 200 T C 1.013 175.681 174.700 -0.053 0.000 1.060 200 T CA 0.476 62.460 62.100 -0.195 0.000 1.013 200 T CB -0.090 68.359 68.868 -0.698 0.000 0.982 200 T HN 0.584 nan 8.240 nan 0.000 0.508 201 A N 0.024 122.876 122.820 0.053 0.000 3.711 201 A HA 0.471 4.791 4.320 -0.000 0.000 0.185 201 A C 1.257 178.996 177.584 0.258 0.000 1.697 201 A CA -0.137 51.978 52.037 0.130 0.000 1.787 201 A CB -1.102 17.954 19.000 0.093 0.000 1.545 201 A HN 0.281 nan 8.150 nan 0.000 0.553 202 Y N 0.589 120.940 120.300 0.085 0.000 2.181 202 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 202 Y C 2.651 178.604 175.900 0.089 0.000 1.146 202 Y CA 1.387 59.535 58.100 0.081 0.000 1.164 202 Y CB -1.059 37.424 38.460 0.038 0.000 0.982 202 Y HN 0.460 nan 8.280 nan 0.000 0.515 203 A N 0.351 123.201 122.820 0.051 0.000 1.915 203 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 203 A C 2.301 179.882 177.584 -0.004 0.000 1.198 203 A CA 2.119 54.126 52.037 -0.050 0.000 0.647 203 A CB -1.829 17.175 19.000 0.006 0.000 0.825 203 A HN 0.619 nan 8.150 nan 0.000 0.456 204 F N 1.398 121.335 119.950 -0.022 0.000 2.126 204 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 204 F C 2.551 178.340 175.800 -0.018 0.000 1.096 204 F CA 2.020 60.014 58.000 -0.010 0.000 1.255 204 F CB -0.299 38.738 39.000 0.062 0.000 0.997 204 F HN 0.214 nan 8.300 nan 0.000 0.479 205 S N 0.366 116.189 115.700 0.205 0.000 2.383 205 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 205 S C 2.086 176.630 174.600 -0.094 0.000 1.030 205 S CA 1.064 59.333 58.200 0.114 0.000 1.002 205 S CB -0.785 62.579 63.200 0.273 0.000 0.829 205 S HN 0.519 nan 8.310 nan 0.000 0.467 206 A N 0.131 122.832 122.820 -0.198 0.000 2.235 206 A HA 0.487 4.807 4.320 -0.000 0.000 0.208 206 A C 1.574 179.015 177.584 -0.237 0.000 1.172 206 A CA 0.867 52.752 52.037 -0.254 0.000 0.786 206 A CB -0.541 18.241 19.000 -0.363 0.000 0.804 206 A HN 0.880 nan 8.150 nan 0.000 0.479 207 G N -2.311 106.319 108.800 -0.285 0.000 2.175 207 G HA2 0.056 4.016 3.960 -0.000 0.000 0.182 207 G HA3 0.056 4.016 3.960 -0.000 0.000 0.182 207 G C 0.608 175.334 174.900 -0.290 0.000 1.003 207 G CA 0.007 44.925 45.100 -0.303 0.000 0.666 207 G HN 1.230 nan 8.290 nan 0.000 0.506 208 G N 0.342 108.985 108.800 -0.263 0.000 2.572 208 G HA2 0.643 4.603 3.960 -0.000 0.000 0.261 208 G HA3 0.643 4.603 3.960 -0.000 0.000 0.261 208 G C -1.534 173.281 174.900 -0.142 0.000 1.197 208 G CA -0.389 44.616 45.100 -0.159 0.000 0.870 208 G HN 0.272 nan 8.290 nan 0.000 0.548 209 P HA 0.324 nan 4.420 nan 0.000 0.278 209 P C -0.405 176.967 177.300 0.119 0.000 1.258 209 P CA -0.468 62.642 63.100 0.018 0.000 0.811 209 P CB 1.724 33.434 31.700 0.018 0.000 1.063 210 V N 2.129 122.164 119.914 0.203 0.000 2.439 210 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 210 V C -0.959 175.331 176.094 0.328 0.000 1.039 210 V CA -0.578 61.874 62.300 0.254 0.000 0.913 210 V CB 0.396 32.379 31.823 0.267 0.000 0.983 210 V HN 0.247 nan 8.190 nan 0.000 0.460 211 L N 7.323 128.660 121.223 0.190 0.000 2.346 211 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 211 L C -0.196 176.672 176.870 -0.003 0.000 1.006 211 L CA -0.182 54.772 54.840 0.189 0.000 0.817 211 L CB 1.856 43.941 42.059 0.045 0.000 1.272 211 L HN 0.697 nan 8.230 nan 0.000 0.421 212 W N 4.986 126.142 121.300 -0.239 0.000 2.266 212 W HA 0.163 4.823 4.660 -0.000 0.000 0.317 212 W C -1.298 174.906 176.519 -0.524 0.000 1.310 212 W CA -1.235 55.825 57.345 -0.476 0.000 1.207 212 W CB 1.472 30.834 29.460 -0.163 0.000 1.199 212 W HN 0.464 nan 8.180 nan 0.000 0.544 213 P HA -0.188 nan 4.420 nan 0.000 0.225 213 P C 0.942 178.057 177.300 -0.308 0.000 1.148 213 P CA 1.629 64.420 63.100 -0.515 0.000 0.779 213 P CB 0.060 31.388 31.700 -0.621 0.000 0.780 214 D N -0.404 119.884 120.400 -0.187 0.000 2.234 214 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 214 D C 1.080 177.336 176.300 -0.073 0.000 0.962 214 D CA -0.007 53.926 54.000 -0.112 0.000 0.855 214 D CB -0.931 39.842 40.800 -0.044 0.000 0.951 214 D HN 0.150 nan 8.370 nan 0.000 0.500 215 L N 1.589 122.784 121.223 -0.047 0.000 2.543 215 L HA -0.004 4.336 4.340 -0.000 0.000 0.285 215 L C -0.113 176.729 176.870 -0.046 0.000 1.236 215 L CA 0.498 55.321 54.840 -0.029 0.000 0.871 215 L CB 0.358 42.418 42.059 0.001 0.000 1.121 215 L HN -0.098 nan 8.230 nan 0.000 0.501 216 E N 5.501 125.684 120.200 -0.029 0.000 2.101 216 E HA 0.644 4.994 4.350 -0.000 0.000 0.260 216 E C -0.799 175.795 176.600 -0.010 0.000 0.897 216 E CA -0.435 55.951 56.400 -0.023 0.000 0.744 216 E CB 1.229 30.919 29.700 -0.017 0.000 1.140 216 E HN 0.774 nan 8.360 nan 0.000 0.419 217 A N 3.337 126.153 122.820 -0.007 0.000 2.586 217 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 217 A C -1.419 176.169 177.584 0.007 0.000 1.086 217 A CA -0.667 51.372 52.037 0.003 0.000 0.665 217 A CB 1.144 20.146 19.000 0.004 0.000 1.279 217 A HN 0.476 nan 8.150 nan 0.000 0.423 218 I N 0.471 121.050 120.570 0.015 0.000 2.509 218 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 218 I C -1.138 174.991 176.117 0.021 0.000 1.020 218 I CA -0.832 60.480 61.300 0.020 0.000 1.088 218 I CB 1.985 40.002 38.000 0.028 0.000 1.267 218 I HN 0.582 nan 8.210 nan 0.000 0.430 219 L N 7.740 128.974 121.223 0.019 0.000 2.313 219 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 219 L C -1.011 175.871 176.870 0.019 0.000 1.013 219 L CA -0.364 54.486 54.840 0.016 0.000 0.816 219 L CB 1.657 43.721 42.059 0.008 0.000 1.236 219 L HN 0.311 nan 8.230 nan 0.000 0.419 220 V N 5.629 125.556 119.914 0.023 0.000 2.459 220 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 220 V C -0.580 175.517 176.094 0.004 0.000 1.029 220 V CA -0.635 61.684 62.300 0.032 0.000 0.874 220 V CB 1.762 33.625 31.823 0.067 0.000 0.985 220 V HN 0.547 nan 8.190 nan 0.000 0.438 221 V N 6.644 126.552 119.914 -0.010 0.000 2.532 221 V HA 0.362 4.482 4.120 -0.000 0.000 0.294 221 V C -2.573 173.486 176.094 -0.057 0.000 1.036 221 V CA -1.696 60.565 62.300 -0.064 0.000 0.876 221 V CB 2.300 34.063 31.823 -0.101 0.000 1.012 221 V HN 0.719 nan 8.190 nan 0.000 0.432 222 P HA 0.116 nan 4.420 nan 0.000 0.269 222 P C -0.627 176.599 177.300 -0.124 0.000 1.209 222 P CA 0.097 63.162 63.100 -0.058 0.000 0.776 222 P CB 0.444 31.998 31.700 -0.244 0.000 0.876 223 N N 2.677 121.336 118.700 -0.068 0.000 2.518 223 N HA 0.133 4.873 4.740 -0.000 0.000 0.254 223 N C -0.785 174.690 175.510 -0.058 0.000 0.979 223 N CA -0.394 52.602 53.050 -0.089 0.000 0.930 223 N CB -0.329 38.125 38.487 -0.056 0.000 1.152 223 N HN 0.247 nan 8.380 nan 0.000 0.505 224 N N 1.342 119.986 118.700 -0.094 0.000 2.696 224 N HA -0.187 4.553 4.740 -0.000 0.000 0.256 224 N C -1.261 174.217 175.510 -0.054 0.000 1.031 224 N CA 0.738 53.751 53.050 -0.061 0.000 0.730 224 N CB -0.978 37.504 38.487 -0.007 0.000 0.894 224 N HN 0.618 nan 8.380 nan 0.000 0.544 225 A N 0.810 123.531 122.820 -0.164 0.000 2.276 225 A HA 0.219 4.539 4.320 -0.000 0.000 0.300 225 A C 0.580 178.090 177.584 -0.123 0.000 1.235 225 A CA -0.401 51.496 52.037 -0.234 0.000 0.867 225 A CB 0.279 18.811 19.000 -0.781 0.000 1.137 225 A HN 0.462 nan 8.150 nan 0.000 0.527 226 H N 2.375 121.410 119.070 -0.060 0.000 3.563 226 H HA 0.421 4.977 4.556 0.000 0.000 0.219 226 H C 0.054 175.379 175.328 -0.005 0.000 1.771 226 H CA 1.018 57.053 56.048 -0.021 0.000 1.458 226 H CB -0.459 29.317 29.762 0.023 0.000 1.796 226 H HN 0.778 nan 8.280 nan 0.000 0.652 227 A N 2.533 125.262 122.820 -0.151 0.000 2.610 227 A HA 0.250 4.570 4.320 -0.000 0.000 0.291 227 A C -0.145 177.378 177.584 -0.102 0.000 1.086 227 A CA -0.655 51.340 52.037 -0.069 0.000 0.677 227 A CB 0.752 19.766 19.000 0.023 0.000 1.278 227 A HN 0.302 nan 8.150 nan 0.000 0.414 228 L N -0.166 121.042 121.223 -0.025 0.000 2.072 228 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 228 L C 1.076 177.960 176.870 0.022 0.000 1.079 228 L CA 1.853 56.683 54.840 -0.016 0.000 0.752 228 L CB -1.162 40.910 42.059 0.021 0.000 0.906 228 L HN 0.692 nan 8.230 nan 0.000 0.436 229 F N 0.674 120.585 119.950 -0.066 0.000 2.451 229 F HA 0.477 5.004 4.527 -0.000 0.000 0.356 229 F C 1.150 176.867 175.800 -0.138 0.000 1.178 229 F CA -0.626 57.336 58.000 -0.062 0.000 1.210 229 F CB 0.409 39.408 39.000 -0.001 0.000 1.504 229 F HN -0.017 nan 8.300 nan 0.000 0.598 230 G N 5.454 114.023 108.800 -0.384 0.000 3.523 230 G HA2 0.095 4.055 3.960 -0.000 0.000 0.270 230 G HA3 0.095 4.055 3.960 -0.000 0.000 0.270 230 G C 0.454 174.990 174.900 -0.607 0.000 1.134 230 G CA -0.495 44.306 45.100 -0.499 0.000 0.825 230 G HN 0.368 nan 8.290 nan 0.000 0.534 231 R N 0.899 120.768 120.500 -1.051 0.000 2.389 231 R HA 0.187 4.526 4.340 -0.000 0.000 0.295 231 R C -2.464 173.480 176.300 -0.593 0.000 1.075 231 R CA -1.376 54.229 56.100 -0.824 0.000 1.005 231 R CB 0.676 30.468 30.300 -0.846 0.000 0.987 231 R HN 0.047 nan 8.270 nan 0.000 0.452 232 P HA -0.058 nan 4.420 nan 0.000 0.264 232 P C -0.553 176.690 177.300 -0.095 0.000 1.183 232 P CA 0.859 63.859 63.100 -0.167 0.000 0.763 232 P CB 0.539 32.159 31.700 -0.133 0.000 0.807 233 M N 2.073 121.667 119.600 -0.009 0.000 2.508 233 M HA 0.449 4.929 4.480 -0.000 0.000 0.327 233 M C -0.784 175.538 176.300 0.036 0.000 1.160 233 M CA -0.837 54.496 55.300 0.055 0.000 0.980 233 M CB 2.045 34.723 32.600 0.129 0.000 1.693 233 M HN -0.047 nan 8.290 nan 0.000 0.452 234 V N 0.973 120.909 119.914 0.037 0.000 2.540 234 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 234 V C -0.391 175.722 176.094 0.031 0.000 1.035 234 V CA -0.564 61.752 62.300 0.028 0.000 0.873 234 V CB 2.009 33.844 31.823 0.020 0.000 0.992 234 V HN 0.873 nan 8.190 nan 0.000 0.428 235 T N 2.469 117.040 114.554 0.028 0.000 2.887 235 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 235 T C 0.127 174.839 174.700 0.021 0.000 1.021 235 T CA -0.189 61.928 62.100 0.028 0.000 1.000 235 T CB 1.626 70.513 68.868 0.033 0.000 1.034 235 T HN 1.020 nan 8.240 nan 0.000 0.467 236 S N 3.978 119.689 115.700 0.018 0.000 2.569 236 S HA 0.198 4.668 4.470 -0.000 0.000 0.274 236 S C -1.701 172.908 174.600 0.015 0.000 1.353 236 S CA -0.692 57.516 58.200 0.014 0.000 1.023 236 S CB 0.447 63.654 63.200 0.012 0.000 0.876 236 S HN 0.550 nan 8.310 nan 0.000 0.540 237 P HA 0.232 nan 4.420 nan 0.000 0.253 237 P C -0.005 177.306 177.300 0.019 0.000 1.260 237 P CA 0.321 63.431 63.100 0.016 0.000 0.800 237 P CB -0.077 31.630 31.700 0.011 0.000 1.162 238 E N -0.535 119.676 120.200 0.017 0.000 2.476 238 E HA 0.278 4.628 4.350 -0.000 0.000 0.196 238 E C 0.733 177.344 176.600 0.019 0.000 1.029 238 E CA -0.254 56.157 56.400 0.017 0.000 0.896 238 E CB 0.103 29.811 29.700 0.014 0.000 1.012 238 E HN 0.171 nan 8.360 nan 0.000 0.475 239 A N 0.226 123.059 122.820 0.021 0.000 2.287 239 A HA 0.480 4.800 4.320 -0.000 0.000 0.273 239 A C 0.145 177.743 177.584 0.023 0.000 1.091 239 A CA -0.226 51.824 52.037 0.021 0.000 0.817 239 A CB 0.661 19.675 19.000 0.023 0.000 1.069 239 A HN 0.049 nan 8.150 nan 0.000 0.492 240 T N 2.599 117.166 114.554 0.021 0.000 2.842 240 T HA 0.425 4.775 4.350 -0.000 0.000 0.308 240 T C -0.348 174.366 174.700 0.023 0.000 1.041 240 T CA -0.154 61.960 62.100 0.022 0.000 0.964 240 T CB 0.046 68.925 68.868 0.018 0.000 0.972 240 T HN 0.368 nan 8.240 nan 0.000 0.460 241 I N 3.536 124.123 120.570 0.028 0.000 2.325 241 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 241 I C 0.538 176.670 176.117 0.025 0.000 1.019 241 I CA -1.044 60.274 61.300 0.030 0.000 1.302 241 I CB 0.156 38.179 38.000 0.038 0.000 1.401 241 I HN 0.614 nan 8.210 nan 0.000 0.485 242 A N 7.929 130.759 122.820 0.017 0.000 2.413 242 A HA 0.930 5.250 4.320 -0.000 0.000 0.307 242 A C -0.653 176.933 177.584 0.003 0.000 1.087 242 A CA -0.575 51.468 52.037 0.010 0.000 0.750 242 A CB 1.765 20.768 19.000 0.004 0.000 1.296 242 A HN 0.578 nan 8.150 nan 0.000 0.423 243 I N 0.906 121.475 120.570 -0.002 0.000 2.468 243 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 243 I C -0.708 175.397 176.117 -0.021 0.000 1.039 243 I CA -0.358 60.933 61.300 -0.014 0.000 1.074 243 I CB 1.885 39.885 38.000 0.000 0.000 1.228 243 I HN 0.741 nan 8.210 nan 0.000 0.436 244 E N 5.617 125.795 120.200 -0.037 0.000 2.146 244 E HA 0.402 4.752 4.350 -0.000 0.000 0.282 244 E C -0.674 175.904 176.600 -0.037 0.000 0.989 244 E CA -0.595 55.785 56.400 -0.034 0.000 0.799 244 E CB 1.124 30.801 29.700 -0.039 0.000 1.088 244 E HN 0.327 nan 8.360 nan 0.000 0.397 245 I N 3.851 124.407 120.570 -0.023 0.000 2.337 245 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 245 I C 0.758 176.866 176.117 -0.016 0.000 1.046 245 I CA -0.111 61.180 61.300 -0.014 0.000 1.324 245 I CB 0.699 38.697 38.000 -0.005 0.000 1.409 245 I HN 0.664 nan 8.210 nan 0.000 0.494 246 E N 4.289 124.480 120.200 -0.016 0.000 2.966 246 E HA -0.145 4.205 4.350 -0.000 0.000 0.254 246 E C 0.998 177.587 176.600 -0.018 0.000 0.923 246 E CA 0.110 56.499 56.400 -0.017 0.000 0.960 246 E CB 0.759 30.455 29.700 -0.006 0.000 0.901 246 E HN 0.740 nan 8.360 nan 0.000 0.525 247 A N 4.660 127.466 122.820 -0.023 0.000 2.125 247 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 247 A C 1.330 178.891 177.584 -0.038 0.000 1.156 247 A CA 1.305 53.326 52.037 -0.027 0.000 0.671 247 A CB 0.137 19.123 19.000 -0.024 0.000 0.794 247 A HN 0.613 nan 8.150 nan 0.000 0.459 248 D N -1.206 119.168 120.400 -0.043 0.000 2.379 248 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 248 D C 1.192 177.425 176.300 -0.111 0.000 1.065 248 D CA 0.759 54.719 54.000 -0.066 0.000 0.848 248 D CB 0.307 41.077 40.800 -0.050 0.000 0.949 248 D HN 0.387 nan 8.370 nan 0.000 0.509 249 G N -0.838 107.909 108.800 -0.088 0.000 2.574 249 G HA2 0.200 4.160 3.960 -0.000 0.000 0.248 249 G HA3 0.200 4.160 3.960 -0.000 0.000 0.248 249 G C 0.191 174.971 174.900 -0.200 0.000 1.422 249 G CA -0.429 44.596 45.100 -0.125 0.000 1.051 249 G HN 0.107 nan 8.290 nan 0.000 0.560 250 H N -0.758 118.313 119.070 0.002 0.000 2.530 250 H HA 0.274 4.830 4.556 -0.000 0.000 0.342 250 H C -0.637 174.690 175.328 -0.001 0.000 1.312 250 H CA -0.652 55.396 56.048 0.001 0.000 1.376 250 H CB 0.745 30.510 29.762 0.005 0.000 1.692 250 H HN 0.297 nan 8.280 nan 0.000 0.622 251 D N -0.224 120.258 120.400 0.137 0.000 2.357 251 D HA 0.384 5.024 4.640 -0.000 0.000 0.242 251 D C -0.066 176.266 176.300 0.053 0.000 1.153 251 D CA -0.039 53.998 54.000 0.062 0.000 0.918 251 D CB 0.879 41.700 40.800 0.035 0.000 1.181 251 D HN 0.611 nan 8.370 nan 0.000 0.435 252 A N 1.036 123.867 122.820 0.019 0.000 2.346 252 A HA 0.779 5.098 4.320 -0.000 0.000 0.313 252 A C -0.845 176.712 177.584 -0.046 0.000 1.140 252 A CA -0.664 51.376 52.037 0.006 0.000 0.826 252 A CB 0.854 19.864 19.000 0.016 0.000 1.332 252 A HN 0.489 nan 8.150 nan 0.000 0.457 253 L N -0.012 121.165 121.223 -0.077 0.000 2.330 253 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 253 L C -0.805 175.928 176.870 -0.229 0.000 1.013 253 L CA -0.994 53.709 54.840 -0.228 0.000 0.816 253 L CB 1.768 43.630 42.059 -0.327 0.000 1.287 253 L HN 0.394 nan 8.230 nan 0.000 0.435 254 V N 1.403 121.106 119.914 -0.351 0.000 2.656 254 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 254 V C -1.008 174.834 176.094 -0.420 0.000 1.051 254 V CA -0.420 61.739 62.300 -0.235 0.000 0.893 254 V CB 2.197 33.947 31.823 -0.122 0.000 0.999 254 V HN 0.412 nan 8.190 nan 0.000 0.426 255 F N 2.290 122.237 119.950 -0.004 0.000 2.551 255 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 255 F C -0.033 175.735 175.800 -0.055 0.000 1.089 255 F CA -0.510 57.471 58.000 -0.031 0.000 0.915 255 F CB 1.896 40.880 39.000 -0.027 0.000 1.186 255 F HN 0.337 nan 8.300 nan 0.000 0.456 256 C N 2.189 121.539 119.300 0.083 0.000 2.369 256 C HA 0.374 4.834 4.460 -0.000 0.000 0.322 256 C C -0.543 174.379 174.990 -0.113 0.000 1.258 256 C CA -1.045 57.931 59.018 -0.070 0.000 1.487 256 C CB 0.675 28.284 27.740 -0.220 0.000 2.165 256 C HN 0.939 nan 8.230 nan 0.000 0.483 257 D N 2.155 122.493 120.400 -0.104 0.000 2.737 257 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 257 D C 1.181 177.446 176.300 -0.058 0.000 1.155 257 D CA 2.098 56.043 54.000 -0.092 0.000 0.667 257 D CB -1.168 39.521 40.800 -0.185 0.000 1.060 257 D HN 1.421 nan 8.370 nan 0.000 0.427 258 G N 0.226 109.002 108.800 -0.040 0.000 2.283 258 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.280 258 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.280 258 G C 0.854 175.706 174.900 -0.079 0.000 1.029 258 G CA 1.321 46.363 45.100 -0.095 0.000 0.840 258 G HN 0.848 nan 8.290 nan 0.000 0.505 259 R N -2.593 117.901 120.500 -0.009 0.000 2.258 259 R HA 0.158 4.498 4.340 -0.000 0.000 0.188 259 R C 0.383 176.707 176.300 0.041 0.000 0.793 259 R CA -0.328 55.776 56.100 0.007 0.000 1.301 259 R CB 0.484 30.766 30.300 -0.030 0.000 1.582 259 R HN 0.233 nan 8.270 nan 0.000 0.448 260 R N 1.647 122.164 120.500 0.028 0.000 2.337 260 R HA 0.298 4.638 4.340 -0.000 0.000 0.319 260 R C -0.989 175.322 176.300 0.019 0.000 0.954 260 R CA -0.482 55.620 56.100 0.004 0.000 0.840 260 R CB 1.974 32.227 30.300 -0.080 0.000 1.164 260 R HN 0.155 nan 8.270 nan 0.000 0.472 261 E N 3.375 123.585 120.200 0.017 0.000 2.280 261 E HA 0.428 4.778 4.350 -0.000 0.000 0.264 261 E C -0.677 175.834 176.600 -0.148 0.000 1.064 261 E CA -0.320 56.004 56.400 -0.127 0.000 0.900 261 E CB 1.200 30.852 29.700 -0.079 0.000 1.123 261 E HN 0.372 nan 8.360 nan 0.000 0.418 262 M N 2.695 122.158 119.600 -0.228 0.000 2.373 262 M HA 0.216 4.696 4.480 -0.000 0.000 0.290 262 M C -1.489 174.712 176.300 -0.166 0.000 1.143 262 M CA -0.718 54.498 55.300 -0.140 0.000 0.949 262 M CB 1.628 34.163 32.600 -0.107 0.000 1.756 262 M HN 0.355 nan 8.290 nan 0.000 0.494 263 L N 4.266 125.426 121.223 -0.104 0.000 2.326 263 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 263 L C -0.425 176.407 176.870 -0.062 0.000 1.092 263 L CA -0.268 54.521 54.840 -0.085 0.000 0.810 263 L CB 1.194 43.222 42.059 -0.051 0.000 1.153 263 L HN 0.583 nan 8.230 nan 0.000 0.439 264 I N 5.154 125.692 120.570 -0.054 0.000 2.390 264 I HA 0.295 4.465 4.170 -0.000 0.000 0.283 264 I C -2.138 173.969 176.117 -0.016 0.000 1.016 264 I CA -2.153 59.127 61.300 -0.033 0.000 1.151 264 I CB 1.684 39.664 38.000 -0.034 0.000 1.293 264 I HN 0.168 nan 8.210 nan 0.000 0.458 265 P HA 0.024 nan 4.420 nan 0.000 0.266 265 P C -0.082 177.216 177.300 -0.004 0.000 1.195 265 P CA -0.029 63.068 63.100 -0.006 0.000 0.768 265 P CB 0.668 32.364 31.700 -0.008 0.000 0.838 266 A N 3.328 126.147 122.820 -0.002 0.000 2.546 266 A HA 0.404 4.724 4.320 -0.000 0.000 0.243 266 A C 1.552 179.129 177.584 -0.012 0.000 1.063 266 A CA 0.913 52.947 52.037 -0.006 0.000 0.757 266 A CB -1.312 17.677 19.000 -0.018 0.000 0.991 266 A HN 0.870 nan 8.150 nan 0.000 0.503 267 G N 1.320 110.112 108.800 -0.013 0.000 2.194 267 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 267 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 267 G C 0.668 175.561 174.900 -0.013 0.000 0.987 267 G CA 0.850 45.941 45.100 -0.015 0.000 0.635 267 G HN 2.026 nan 8.290 nan 0.000 0.520 268 S N -0.644 115.049 115.700 -0.011 0.000 2.646 268 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 268 S C 0.191 174.786 174.600 -0.009 0.000 1.168 268 S CA 0.081 58.275 58.200 -0.009 0.000 1.013 268 S CB 1.879 65.074 63.200 -0.008 0.000 1.098 268 S HN 0.824 nan 8.310 nan 0.000 0.544 269 R N 0.132 120.628 120.500 -0.007 0.000 2.502 269 R HA 0.430 4.770 4.340 -0.000 0.000 0.298 269 R C -1.447 174.852 176.300 -0.001 0.000 1.018 269 R CA -0.526 55.570 56.100 -0.006 0.000 0.899 269 R CB 0.856 31.153 30.300 -0.006 0.000 1.181 269 R HN 0.742 nan 8.270 nan 0.000 0.444 270 L N 3.584 124.807 121.223 0.000 0.000 2.349 270 L HA 0.356 4.695 4.340 -0.000 0.000 0.275 270 L C -0.296 176.582 176.870 0.012 0.000 1.115 270 L CA 0.207 55.051 54.840 0.007 0.000 0.820 270 L CB 1.410 43.475 42.059 0.009 0.000 1.135 270 L HN 0.730 nan 8.230 nan 0.000 0.445 271 E N 2.355 122.566 120.200 0.018 0.000 2.256 271 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 271 E C -1.533 175.086 176.600 0.032 0.000 0.877 271 E CA -0.605 55.809 56.400 0.023 0.000 0.757 271 E CB 2.869 32.582 29.700 0.021 0.000 1.183 271 E HN 0.230 nan 8.360 nan 0.000 0.418 272 V N 2.525 122.460 119.914 0.035 0.000 2.531 272 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 272 V C -0.108 176.013 176.094 0.044 0.000 1.034 272 V CA -0.579 61.747 62.300 0.045 0.000 0.865 272 V CB 1.640 33.490 31.823 0.045 0.000 0.995 272 V HN 0.882 nan 8.190 nan 0.000 0.424 273 T N 1.239 115.824 114.554 0.051 0.000 2.865 273 T HA 0.683 5.033 4.350 -0.000 0.000 0.294 273 T C -0.419 174.315 174.700 0.057 0.000 1.119 273 T CA -1.155 60.973 62.100 0.047 0.000 1.007 273 T CB 1.797 70.689 68.868 0.041 0.000 1.225 273 T HN 0.783 nan 8.240 nan 0.000 0.515 274 R N -0.138 120.392 120.500 0.050 0.000 2.347 274 R HA 0.557 4.897 4.340 -0.000 0.000 0.304 274 R C 0.064 176.400 176.300 0.060 0.000 1.072 274 R CA -0.574 55.560 56.100 0.057 0.000 0.980 274 R CB -0.298 30.028 30.300 0.043 0.000 0.986 274 R HN 0.739 nan 8.270 nan 0.000 0.448 275 C N 3.621 122.968 119.300 0.078 0.000 2.700 275 C HA 0.100 4.560 4.460 -0.000 0.000 0.397 275 C C 1.963 176.982 174.990 0.047 0.000 1.301 275 C CA -0.490 58.571 59.018 0.070 0.000 2.219 275 C CB 0.392 28.188 27.740 0.092 0.000 2.699 275 C HN 0.860 nan 8.230 nan 0.000 0.669 276 V N 2.670 122.603 119.914 0.032 0.000 2.346 276 V HA 0.003 4.123 4.120 -0.000 0.000 0.244 276 V C 1.217 177.321 176.094 0.016 0.000 1.037 276 V CA 1.890 64.203 62.300 0.021 0.000 1.029 276 V CB -0.739 31.093 31.823 0.014 0.000 0.663 276 V HN 0.983 nan 8.190 nan 0.000 0.454 277 T N 0.684 115.240 114.554 0.004 0.000 2.758 277 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 277 T C -0.120 174.578 174.700 -0.004 0.000 0.981 277 T CA -0.446 61.651 62.100 -0.005 0.000 0.965 277 T CB 1.470 70.321 68.868 -0.028 0.000 0.927 277 T HN 0.352 nan 8.240 nan 0.000 0.448 278 S N 1.796 117.511 115.700 0.025 0.000 2.707 278 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 278 S C 0.285 174.921 174.600 0.060 0.000 1.179 278 S CA -1.040 57.197 58.200 0.061 0.000 0.992 278 S CB 0.713 63.969 63.200 0.093 0.000 1.030 278 S HN 0.566 nan 8.310 nan 0.000 0.554 279 V N 2.350 122.346 119.914 0.136 0.000 2.572 279 V HA 0.126 4.246 4.120 -0.000 0.000 0.291 279 V C 0.470 176.721 176.094 0.261 0.000 1.039 279 V CA -0.219 62.176 62.300 0.158 0.000 1.055 279 V CB 0.184 32.191 31.823 0.306 0.000 0.969 279 V HN 0.675 nan 8.190 nan 0.000 0.482 280 K N 4.528 125.015 120.400 0.145 0.000 2.297 280 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 280 K C -1.174 175.543 176.600 0.195 0.000 1.053 280 K CA -0.160 56.236 56.287 0.183 0.000 0.940 280 K CB 0.899 33.452 32.500 0.089 0.000 1.019 280 K HN 0.577 nan 8.250 nan 0.000 0.475 281 W N 1.514 122.847 121.300 0.055 0.000 2.338 281 W HA 0.308 4.968 4.660 -0.000 0.000 0.315 281 W C 0.060 176.598 176.519 0.032 0.000 1.005 281 W CA -0.592 56.796 57.345 0.071 0.000 1.380 281 W CB 0.929 30.445 29.460 0.092 0.000 1.235 281 W HN 0.645 nan 8.180 nan 0.000 0.409 282 A N 4.715 127.594 122.820 0.099 0.000 2.580 282 A HA 0.237 4.557 4.320 -0.000 0.000 0.244 282 A C 0.586 178.224 177.584 0.091 0.000 1.045 282 A CA 0.457 52.475 52.037 -0.031 0.000 0.761 282 A CB 0.173 18.904 19.000 -0.448 0.000 0.962 282 A HN 0.688 nan 8.150 nan 0.000 0.512 283 R N 0.807 121.379 120.500 0.119 0.000 2.923 283 R HA 0.852 5.192 4.340 -0.000 0.000 0.252 283 R C -1.282 175.056 176.300 0.063 0.000 1.130 283 R CA -0.778 55.389 56.100 0.113 0.000 1.043 283 R CB 1.286 31.658 30.300 0.121 0.000 1.205 283 R HN 0.619 nan 8.270 nan 0.000 0.495 284 L N -0.595 120.648 121.223 0.033 0.000 2.801 284 L HA 0.185 4.525 4.340 -0.000 0.000 0.264 284 L C -1.211 175.651 176.870 -0.014 0.000 1.086 284 L CA -0.427 54.393 54.840 -0.034 0.000 0.920 284 L CB 1.698 43.722 42.059 -0.058 0.000 1.529 284 L HN 0.509 nan 8.230 nan 0.000 0.399 285 D N 0.256 120.632 120.400 -0.040 0.000 2.545 285 D HA 0.356 4.996 4.640 -0.000 0.000 0.227 285 D C -0.616 175.692 176.300 0.013 0.000 1.150 285 D CA 0.276 54.276 54.000 -0.000 0.000 1.046 285 D CB 0.228 41.032 40.800 0.007 0.000 1.098 285 D HN 0.506 nan 8.370 nan 0.000 0.502 286 S N 0.404 116.118 115.700 0.024 0.000 2.767 286 S HA 0.776 5.246 4.470 -0.000 0.000 0.300 286 S C 0.235 174.853 174.600 0.031 0.000 1.123 286 S CA -1.171 57.045 58.200 0.027 0.000 0.992 286 S CB 1.396 64.618 63.200 0.036 0.000 1.138 286 S HN 0.388 nan 8.310 nan 0.000 0.550 287 A N 1.457 124.289 122.820 0.021 0.000 2.483 287 A HA 0.519 4.839 4.320 -0.000 0.000 0.238 287 A C -2.430 175.178 177.584 0.040 0.000 1.070 287 A CA -0.897 51.151 52.037 0.017 0.000 0.770 287 A CB -1.130 17.862 19.000 -0.013 0.000 1.008 287 A HN 0.580 nan 8.150 nan 0.000 0.497 288 P HA 0.201 nan 4.420 nan 0.000 0.274 288 P C 0.694 178.058 177.300 0.106 0.000 1.246 288 P CA -0.525 62.635 63.100 0.100 0.000 0.795 288 P CB 0.307 32.076 31.700 0.115 0.000 1.006 289 F N 1.571 121.502 119.950 -0.032 0.000 2.065 289 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 289 F C 2.061 177.777 175.800 -0.139 0.000 1.112 289 F CA 2.414 60.325 58.000 -0.149 0.000 1.212 289 F CB -1.417 37.352 39.000 -0.385 0.000 0.975 289 F HN 0.223 nan 8.300 nan 0.000 0.476 290 T N 0.236 114.757 114.554 -0.055 0.000 2.680 290 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 290 T C 1.493 176.083 174.700 -0.184 0.000 1.033 290 T CA 1.910 63.968 62.100 -0.070 0.000 1.152 290 T CB -0.480 68.504 68.868 0.193 0.000 0.859 290 T HN 0.318 nan 8.240 nan 0.000 0.452 291 D N 0.348 120.669 120.400 -0.133 0.000 2.123 291 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 291 D C 2.422 178.602 176.300 -0.199 0.000 0.976 291 D CA 0.756 54.672 54.000 -0.140 0.000 0.831 291 D CB -0.206 40.542 40.800 -0.087 0.000 0.974 291 D HN 0.370 nan 8.370 nan 0.000 0.469 292 R N 0.394 120.754 120.500 -0.232 0.000 2.083 292 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 292 R C 2.493 178.566 176.300 -0.379 0.000 1.137 292 R CA 0.588 56.510 56.100 -0.296 0.000 0.951 292 R CB -0.515 29.674 30.300 -0.184 0.000 0.851 292 R HN 0.184 nan 8.270 nan 0.000 0.434 293 L N 0.738 121.716 121.223 -0.410 0.000 2.012 293 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 293 L C 2.254 179.047 176.870 -0.128 0.000 1.073 293 L CA 1.478 56.155 54.840 -0.271 0.000 0.748 293 L CB -0.238 41.498 42.059 -0.539 0.000 0.891 293 L HN 0.115 nan 8.230 nan 0.000 0.431 294 V N -0.537 119.285 119.914 -0.153 0.000 2.427 294 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 294 V C 2.698 178.730 176.094 -0.103 0.000 1.051 294 V CA 1.429 63.677 62.300 -0.086 0.000 1.048 294 V CB -0.699 31.063 31.823 -0.102 0.000 0.666 294 V HN 0.433 nan 8.190 nan 0.000 0.456 295 R N 0.159 120.554 120.500 -0.175 0.000 2.062 295 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 295 R C 2.438 178.591 176.300 -0.245 0.000 1.136 295 R CA 1.422 57.406 56.100 -0.194 0.000 0.948 295 R CB -0.368 29.797 30.300 -0.224 0.000 0.845 295 R HN 0.338 nan 8.270 nan 0.000 0.430 296 K N -0.429 119.733 120.400 -0.397 0.000 2.026 296 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 296 K C 1.826 178.181 176.600 -0.408 0.000 1.048 296 K CA 1.336 57.296 56.287 -0.545 0.000 0.929 296 K CB -0.119 31.810 32.500 -0.951 0.000 0.713 296 K HN 0.167 nan 8.250 nan 0.000 0.439 297 F N 0.882 120.748 119.950 -0.139 0.000 2.727 297 F HA 0.146 4.673 4.527 0.000 0.000 0.302 297 F C 0.105 175.865 175.800 -0.066 0.000 1.097 297 F CA -0.546 57.397 58.000 -0.095 0.000 1.330 297 F CB 0.516 39.459 39.000 -0.095 0.000 1.084 297 F HN -0.110 nan 8.300 nan 0.000 0.578 298 R N 0.885 121.423 120.500 0.064 0.000 3.205 298 R HA -0.182 4.158 4.340 -0.000 0.000 0.249 298 R C -1.120 175.208 176.300 0.045 0.000 0.937 298 R CA 0.044 56.160 56.100 0.027 0.000 0.641 298 R CB -2.468 27.845 30.300 0.021 0.000 1.114 298 R HN 0.124 nan 8.270 nan 0.000 0.451 299 L N 2.152 123.400 121.223 0.041 0.000 2.331 299 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 299 L C -1.407 175.469 176.870 0.011 0.000 1.106 299 L CA -1.838 53.023 54.840 0.035 0.000 0.824 299 L CB 0.481 42.559 42.059 0.032 0.000 1.142 299 L HN 0.097 nan 8.230 nan 0.000 0.443 300 P HA 0.151 nan 4.420 nan 0.000 0.271 300 P C 0.120 177.424 177.300 0.007 0.000 1.220 300 P CA 0.007 63.115 63.100 0.012 0.000 0.768 300 P CB 1.178 32.888 31.700 0.016 0.000 0.848 301 V N 1.296 121.217 119.914 0.012 0.000 3.432 301 V HA 0.020 4.140 4.120 -0.000 0.000 0.290 301 V C 0.335 176.468 176.094 0.065 0.000 1.591 301 V CA 0.372 62.675 62.300 0.006 0.000 1.069 301 V CB 0.127 31.927 31.823 -0.038 0.000 0.892 301 V HN 0.642 nan 8.190 nan 0.000 0.436 302 T N -0.487 114.109 114.554 0.070 0.000 2.906 302 T HA 0.397 4.747 4.350 -0.000 0.000 0.320 302 T C 1.393 176.164 174.700 0.117 0.000 1.088 302 T CA 0.694 62.850 62.100 0.092 0.000 1.120 302 T CB 0.803 69.708 68.868 0.061 0.000 1.000 302 T HN 1.219 nan 8.240 nan 0.000 0.550 303 G N 0.153 109.028 108.800 0.124 0.000 2.176 303 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 303 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 303 G C -0.097 174.899 174.900 0.160 0.000 0.979 303 G CA -0.037 45.129 45.100 0.110 0.000 0.641 303 G HN 1.041 nan 8.290 nan 0.000 0.530 304 W N 1.966 123.273 121.300 0.011 0.000 2.295 304 W HA 0.547 5.207 4.660 -0.000 0.000 0.335 304 W C 0.924 177.450 176.519 0.011 0.000 1.351 304 W CA 0.645 57.997 57.345 0.013 0.000 1.273 304 W CB 0.239 29.709 29.460 0.016 0.000 1.214 304 W HN 0.803 nan 8.180 nan 0.000 0.563 305 R N 0.000 120.216 120.500 -0.473 0.000 2.786 305 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 305 R CA 0.000 55.719 56.100 -0.635 0.000 0.921 305 R CB 0.000 29.557 30.300 -1.239 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535