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 2f9t_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXILELDCGN SLIKWRVIEG AARSVAGGLA ESDDALVEQL TSQQALPVRA DATA SEQUENCE CRLVSVRSEQ ETSQLVARLE QLFPVSALVA SSGKQLAGVR NGYLDYQRLG DATA SEQUENCE LDRWLALVAA HHLAKKACLV IDLGTAVTSD LVAADGVHLG GYICPGXTLX DATA SEQUENCE RSQLRTHTRR IRYDDAEARR ALASLQPGQA TAEAVERGCL LXLRGFVREQ DATA SEQUENCE YAXACELLGP DCEIFLTGGD AELVRDELAG ARIXPDLVFV GLALACPI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.583 174.600 -0.028 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 L N 6.212 127.339 121.223 -0.159 0.000 2.275 3 L HA 0.567 4.907 4.340 0.000 0.000 0.288 3 L C -0.487 176.344 176.870 -0.064 0.000 1.046 3 L CA 0.547 55.307 54.840 -0.133 0.000 0.805 3 L CB 0.885 42.784 42.059 -0.266 0.000 1.193 3 L HN 0.501 nan 8.230 nan 0.000 0.426 4 E N 5.457 125.622 120.200 -0.058 0.000 2.222 4 E HA 0.632 4.983 4.350 0.000 0.000 0.267 4 E C -1.528 175.152 176.600 0.133 0.000 0.884 4 E CA -0.767 55.608 56.400 -0.043 0.000 0.764 4 E CB 2.246 31.757 29.700 -0.315 0.000 1.169 4 E HN 0.414 nan 8.360 nan 0.000 0.413 5 L N 1.641 123.052 121.223 0.314 0.000 2.422 5 L HA 0.394 4.734 4.340 0.000 0.000 0.264 5 L C -0.834 176.262 176.870 0.377 0.000 0.984 5 L CA -0.728 54.351 54.840 0.398 0.000 0.819 5 L CB 1.823 44.029 42.059 0.245 0.000 1.330 5 L HN 0.405 nan 8.230 nan 0.000 0.410 6 D N 0.942 121.527 120.400 0.308 0.000 2.454 6 D HA 0.340 4.980 4.640 0.000 0.000 0.247 6 D C -1.216 175.136 176.300 0.087 0.000 1.129 6 D CA -0.289 53.761 54.000 0.082 0.000 0.877 6 D CB 1.015 41.724 40.800 -0.152 0.000 1.082 6 D HN 0.518 nan 8.370 nan 0.000 0.537 7 C N 4.135 123.479 119.300 0.074 0.000 2.289 7 C HA 0.774 5.234 4.460 0.000 0.000 0.340 7 C C 1.295 176.307 174.990 0.037 0.000 1.152 7 C CA -0.692 58.364 59.018 0.064 0.000 1.650 7 C CB -0.370 27.406 27.740 0.060 0.000 2.203 7 C HN 0.623 nan 8.230 nan 0.000 0.511 8 G N 2.631 111.452 108.800 0.034 0.000 2.525 8 G HA2 0.156 4.116 3.960 0.000 0.000 0.287 8 G HA3 0.156 4.116 3.960 0.000 0.000 0.287 8 G C 0.799 175.712 174.900 0.022 0.000 1.350 8 G CA -0.321 44.791 45.100 0.020 0.000 1.039 8 G HN 0.642 nan 8.290 nan 0.000 0.513 9 N N -0.623 118.087 118.700 0.016 0.000 2.244 9 N HA -0.076 4.664 4.740 0.000 0.000 0.183 9 N C 1.974 177.496 175.510 0.019 0.000 1.016 9 N CA 1.437 54.496 53.050 0.016 0.000 0.866 9 N CB 0.107 38.601 38.487 0.012 0.000 0.980 9 N HN 0.342 nan 8.380 nan 0.000 0.430 10 S N 0.226 115.939 115.700 0.022 0.000 2.885 10 S HA 0.263 4.733 4.470 0.000 0.000 0.172 10 S C 0.467 175.089 174.600 0.036 0.000 0.703 10 S CA -0.384 57.831 58.200 0.025 0.000 0.820 10 S CB 0.013 63.225 63.200 0.021 0.000 0.766 10 S HN -0.045 nan 8.310 nan 0.000 0.605 11 L N 1.731 122.979 121.223 0.041 0.000 2.453 11 L HA 0.398 4.738 4.340 0.000 0.000 0.261 11 L C -0.290 176.626 176.870 0.077 0.000 1.179 11 L CA 0.483 55.359 54.840 0.061 0.000 0.813 11 L CB -0.129 41.967 42.059 0.060 0.000 1.110 11 L HN 0.320 nan 8.230 nan 0.000 0.466 12 I N 1.703 122.342 120.570 0.115 0.000 2.464 12 I HA 0.242 4.412 4.170 0.000 0.000 0.277 12 I C -0.091 176.172 176.117 0.243 0.000 1.040 12 I CA -0.621 60.772 61.300 0.154 0.000 1.153 12 I CB 0.929 39.017 38.000 0.146 0.000 1.274 12 I HN 0.571 nan 8.210 nan 0.000 0.469 13 K N 7.807 128.334 120.400 0.211 0.000 2.322 13 K HA 0.226 4.547 4.320 0.000 0.000 0.283 13 K C -0.997 175.852 176.600 0.416 0.000 1.042 13 K CA -0.311 56.120 56.287 0.241 0.000 0.958 13 K CB 1.115 33.706 32.500 0.153 0.000 0.984 13 K HN 0.636 nan 8.250 nan 0.000 0.473 14 W N 3.685 125.101 121.300 0.193 0.000 3.040 14 W HA 0.601 5.261 4.660 0.000 0.000 0.344 14 W C -1.454 175.040 176.519 -0.042 0.000 1.201 14 W CA -1.216 56.197 57.345 0.113 0.000 1.119 14 W CB 0.557 30.049 29.460 0.055 0.000 1.478 14 W HN 0.744 nan 8.180 nan 0.000 0.586 15 R N 0.012 120.381 120.500 -0.218 0.000 2.728 15 R HA 0.659 4.999 4.340 0.000 0.000 0.274 15 R C -2.496 173.724 176.300 -0.134 0.000 1.032 15 R CA -0.869 54.927 56.100 -0.508 0.000 0.866 15 R CB 1.486 31.426 30.300 -0.600 0.000 1.263 15 R HN 0.278 nan 8.270 nan 0.000 0.475 16 V N 2.550 122.392 119.914 -0.120 0.000 2.604 16 V HA 0.601 4.721 4.120 0.000 0.000 0.305 16 V C 0.010 176.036 176.094 -0.114 0.000 1.043 16 V CA -0.702 61.573 62.300 -0.042 0.000 0.888 16 V CB 1.571 33.432 31.823 0.063 0.000 0.995 16 V HN 0.716 nan 8.190 nan 0.000 0.429 17 I N 0.529 121.031 120.570 -0.113 0.000 2.608 17 I HA 0.757 4.927 4.170 0.000 0.000 0.295 17 I C -0.539 175.536 176.117 -0.070 0.000 1.049 17 I CA -0.619 60.620 61.300 -0.101 0.000 1.063 17 I CB 2.168 40.098 38.000 -0.116 0.000 1.248 17 I HN 0.667 nan 8.210 nan 0.000 0.424 18 E N 3.774 123.942 120.200 -0.054 0.000 2.204 18 E HA 0.586 4.936 4.350 0.000 0.000 0.276 18 E C 0.468 177.048 176.600 -0.034 0.000 0.974 18 E CA 0.081 56.458 56.400 -0.039 0.000 0.815 18 E CB 1.627 31.310 29.700 -0.029 0.000 1.119 18 E HN 1.107 nan 8.360 nan 0.000 0.393 19 G N 2.279 111.063 108.800 -0.027 0.000 2.575 19 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 19 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 19 G C 0.849 175.735 174.900 -0.024 0.000 1.264 19 G CA 0.392 45.479 45.100 -0.022 0.000 0.935 19 G HN 0.877 nan 8.290 nan 0.000 0.568 20 A N -1.125 121.684 122.820 -0.018 0.000 1.883 20 A HA 0.394 4.715 4.320 0.000 0.000 0.217 20 A C 2.243 179.814 177.584 -0.021 0.000 1.186 20 A CA 4.084 56.112 52.037 -0.015 0.000 0.624 20 A CB -0.437 18.560 19.000 -0.006 0.000 0.822 20 A HN 2.644 nan 8.150 nan 0.000 0.444 21 A N -2.371 120.435 122.820 -0.024 0.000 2.446 21 A HA 0.353 4.673 4.320 0.000 0.000 0.218 21 A C 0.347 177.908 177.584 -0.039 0.000 1.200 21 A CA -0.265 51.754 52.037 -0.031 0.000 1.259 21 A CB -0.038 18.956 19.000 -0.010 0.000 1.136 21 A HN 0.300 nan 8.150 nan 0.000 0.450 22 R N 1.335 121.811 120.500 -0.039 0.000 2.242 22 R HA 0.380 4.721 4.340 0.000 0.000 0.334 22 R C -0.118 176.145 176.300 -0.062 0.000 1.071 22 R CA 0.241 56.317 56.100 -0.041 0.000 0.922 22 R CB 0.386 30.668 30.300 -0.030 0.000 1.023 22 R HN 0.287 nan 8.270 nan 0.000 0.458 23 S N 2.919 118.574 115.700 -0.075 0.000 2.510 23 S HA 0.093 4.563 4.470 0.000 0.000 0.279 23 S C 0.968 175.514 174.600 -0.089 0.000 1.284 23 S CA -0.575 57.560 58.200 -0.108 0.000 1.059 23 S CB 0.904 64.026 63.200 -0.129 0.000 0.901 23 S HN 0.561 nan 8.310 nan 0.000 0.491 24 V N 2.221 122.081 119.914 -0.090 0.000 3.432 24 V HA 0.801 4.921 4.120 0.000 0.000 0.298 24 V C 0.192 176.247 176.094 -0.065 0.000 1.464 24 V CA 0.400 62.664 62.300 -0.061 0.000 1.046 24 V CB -0.613 31.189 31.823 -0.034 0.000 0.887 24 V HN 0.993 nan 8.190 nan 0.000 0.441 25 A N -1.073 121.673 122.820 -0.124 0.000 2.590 25 A HA 0.903 5.223 4.320 0.000 0.000 0.294 25 A C -0.312 176.967 177.584 -0.508 0.000 1.046 25 A CA 0.062 51.997 52.037 -0.170 0.000 0.684 25 A CB 0.937 19.951 19.000 0.024 0.000 1.279 25 A HN 1.723 nan 8.150 nan 0.000 0.415 26 G N -1.160 107.152 108.800 -0.813 0.000 2.349 26 G HA2 0.872 4.832 3.960 0.000 0.000 0.294 26 G HA3 0.872 4.832 3.960 0.000 0.000 0.294 26 G C -0.330 173.902 174.900 -1.114 0.000 1.380 26 G CA 0.479 44.658 45.100 -1.536 0.000 0.811 26 G HN 2.592 nan 8.290 nan 0.000 0.519 27 G N -1.559 106.552 108.800 -1.148 0.000 2.338 27 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 27 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 27 G C -1.668 173.202 174.900 -0.051 0.000 1.461 27 G CA -0.877 44.030 45.100 -0.322 0.000 0.817 27 G HN 0.901 nan 8.290 nan 0.000 0.556 28 L N 1.272 122.547 121.223 0.087 0.000 2.262 28 L HA 0.624 4.964 4.340 0.000 0.000 0.288 28 L C 0.700 177.680 176.870 0.184 0.000 1.035 28 L CA -0.746 54.178 54.840 0.140 0.000 0.820 28 L CB 1.513 43.618 42.059 0.077 0.000 1.204 28 L HN 0.749 nan 8.230 nan 0.000 0.424 29 A N 3.213 126.172 122.820 0.231 0.000 2.294 29 A HA 0.294 4.614 4.320 0.000 0.000 0.316 29 A C 0.841 178.491 177.584 0.109 0.000 1.359 29 A CA -0.478 51.660 52.037 0.168 0.000 0.956 29 A CB 0.135 19.233 19.000 0.164 0.000 1.155 29 A HN 0.838 nan 8.150 nan 0.000 0.544 30 E N 1.294 121.542 120.200 0.080 0.000 2.515 30 E HA -0.030 4.320 4.350 0.000 0.000 0.201 30 E C 0.175 176.802 176.600 0.045 0.000 1.071 30 E CA 0.913 57.347 56.400 0.057 0.000 0.880 30 E CB -0.116 29.610 29.700 0.044 0.000 0.828 30 E HN 0.770 nan 8.360 nan 0.000 0.540 31 S N -1.150 114.578 115.700 0.046 0.000 2.578 31 S HA 0.128 4.598 4.470 0.000 0.000 0.272 31 S C -0.237 174.379 174.600 0.027 0.000 1.145 31 S CA -0.971 57.248 58.200 0.032 0.000 0.835 31 S CB 1.288 64.501 63.200 0.023 0.000 1.104 31 S HN -0.222 nan 8.310 nan 0.000 0.458 32 D N 0.987 121.398 120.400 0.018 0.000 2.315 32 D HA -0.058 4.582 4.640 0.000 0.000 0.211 32 D C 0.729 177.026 176.300 -0.006 0.000 0.977 32 D CA 1.458 55.463 54.000 0.007 0.000 0.894 32 D CB -0.131 40.671 40.800 0.004 0.000 0.910 32 D HN 0.562 nan 8.370 nan 0.000 0.490 33 D N -0.116 120.283 120.400 -0.001 0.000 2.197 33 D HA 0.079 4.720 4.640 0.000 0.000 0.212 33 D C 1.611 177.908 176.300 -0.006 0.000 0.963 33 D CA 0.834 54.829 54.000 -0.008 0.000 0.864 33 D CB -0.417 40.381 40.800 -0.004 0.000 1.009 33 D HN 0.090 nan 8.370 nan 0.000 0.479 34 A N 0.203 123.030 122.820 0.012 0.000 2.215 34 A HA 0.096 4.416 4.320 0.000 0.000 0.208 34 A C 1.491 179.093 177.584 0.029 0.000 1.296 34 A CA 0.520 52.574 52.037 0.027 0.000 0.918 34 A CB -0.460 18.567 19.000 0.045 0.000 0.806 34 A HN 0.217 nan 8.150 nan 0.000 0.490 35 L N -2.380 118.834 121.223 -0.015 0.000 2.738 35 L HA 0.197 4.537 4.340 0.000 0.000 0.175 35 L C 2.053 178.828 176.870 -0.157 0.000 1.125 35 L CA 1.197 55.987 54.840 -0.083 0.000 0.857 35 L CB -0.401 41.617 42.059 -0.069 0.000 1.300 35 L HN -0.007 nan 8.230 nan 0.000 0.499 36 V N 0.792 120.637 119.914 -0.114 0.000 2.324 36 V HA -0.300 3.820 4.120 0.000 0.000 0.250 36 V C 2.560 178.585 176.094 -0.115 0.000 1.060 36 V CA 2.391 64.618 62.300 -0.122 0.000 1.042 36 V CB -0.821 30.949 31.823 -0.089 0.000 0.650 36 V HN 0.629 nan 8.190 nan 0.000 0.450 37 E N -0.283 119.872 120.200 -0.075 0.000 2.158 37 E HA -0.235 4.115 4.350 0.000 0.000 0.191 37 E C 2.288 178.865 176.600 -0.039 0.000 0.982 37 E CA 0.843 57.212 56.400 -0.051 0.000 0.823 37 E CB -0.036 29.649 29.700 -0.026 0.000 0.766 37 E HN 0.685 nan 8.360 nan 0.000 0.468 38 Q N 0.226 120.003 119.800 -0.040 0.000 2.291 38 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 38 Q C 1.659 177.638 176.000 -0.036 0.000 0.976 38 Q CA 0.690 56.501 55.803 0.015 0.000 0.875 38 Q CB 0.109 28.893 28.738 0.077 0.000 0.927 38 Q HN 0.350 nan 8.270 nan 0.000 0.450 39 L N -0.250 120.862 121.223 -0.184 0.000 2.627 39 L HA 0.058 4.398 4.340 0.000 0.000 0.232 39 L C 1.231 178.068 176.870 -0.055 0.000 1.150 39 L CA 0.121 54.826 54.840 -0.225 0.000 0.917 39 L CB 0.106 41.996 42.059 -0.282 0.000 1.104 39 L HN 0.175 nan 8.230 nan 0.000 0.445 40 T N -1.203 113.334 114.554 -0.029 0.000 3.111 40 T HA 0.122 4.472 4.350 0.000 0.000 0.236 40 T C 2.154 176.870 174.700 0.026 0.000 0.984 40 T CA 0.811 62.906 62.100 -0.010 0.000 1.195 40 T CB -0.050 68.802 68.868 -0.026 0.000 0.929 40 T HN 0.456 nan 8.240 nan 0.000 0.431 41 S N 1.685 117.407 115.700 0.038 0.000 2.418 41 S HA -0.153 4.317 4.470 0.000 0.000 0.377 41 S C 1.557 176.194 174.600 0.062 0.000 1.036 41 S CA 2.249 60.481 58.200 0.052 0.000 2.111 41 S CB -1.512 61.730 63.200 0.071 0.000 1.602 41 S HN 0.714 nan 8.310 nan 0.000 0.453 42 Q N 0.300 120.154 119.800 0.089 0.000 2.431 42 Q HA 0.535 4.875 4.340 0.000 0.000 0.234 42 Q C -0.004 176.057 176.000 0.102 0.000 1.203 42 Q CA 0.357 56.213 55.803 0.088 0.000 0.902 42 Q CB -1.329 27.468 28.738 0.098 0.000 1.455 42 Q HN 1.397 nan 8.270 nan 0.000 0.515 43 Q N -0.524 119.322 119.800 0.076 0.000 2.433 43 Q HA 0.942 5.282 4.340 0.000 0.000 0.279 43 Q C 0.400 176.441 176.000 0.068 0.000 1.105 43 Q CA 0.280 56.132 55.803 0.081 0.000 0.815 43 Q CB 1.959 30.734 28.738 0.062 0.000 1.403 43 Q HN 2.135 nan 8.270 nan 0.000 0.435 44 A N -0.806 122.062 122.820 0.080 0.000 3.554 44 A HA 0.217 4.538 4.320 0.000 0.000 0.158 44 A C -0.243 177.388 177.584 0.079 0.000 1.302 44 A CA 0.105 52.181 52.037 0.065 0.000 1.209 44 A CB -1.142 17.888 19.000 0.050 0.000 0.874 44 A HN 1.397 nan 8.150 nan 0.000 0.414 45 L N 2.542 123.809 121.223 0.075 0.000 3.184 45 L HA -0.015 4.326 4.340 0.000 0.000 0.341 45 L C -1.864 175.046 176.870 0.065 0.000 1.112 45 L CA 0.310 55.185 54.840 0.059 0.000 0.842 45 L CB -0.584 41.510 42.059 0.058 0.000 1.260 45 L HN 0.466 nan 8.230 nan 0.000 0.573 46 P HA 0.166 nan 4.420 nan 0.000 0.251 46 P C -0.249 177.049 177.300 -0.003 0.000 1.718 46 P CA -0.266 62.861 63.100 0.045 0.000 1.119 46 P CB 0.843 32.564 31.700 0.034 0.000 1.762 47 V N 2.549 122.428 119.914 -0.058 0.000 2.614 47 V HA 0.336 4.456 4.120 0.000 0.000 0.291 47 V C 0.557 176.607 176.094 -0.074 0.000 1.049 47 V CA -0.120 62.075 62.300 -0.175 0.000 1.038 47 V CB 0.676 32.172 31.823 -0.545 0.000 0.980 47 V HN 0.354 nan 8.190 nan 0.000 0.481 48 R N 3.780 124.243 120.500 -0.060 0.000 2.616 48 R HA 0.698 5.038 4.340 0.000 0.000 0.427 48 R C -0.117 176.170 176.300 -0.022 0.000 1.030 48 R CA 0.449 56.541 56.100 -0.014 0.000 1.133 48 R CB 1.277 31.576 30.300 -0.002 0.000 1.444 48 R HN 1.021 nan 8.270 nan 0.000 0.578 49 A N 0.058 122.846 122.820 -0.053 0.000 2.586 49 A HA 0.627 4.947 4.320 0.000 0.000 0.291 49 A C -1.710 175.832 177.584 -0.070 0.000 1.062 49 A CA -0.763 51.249 52.037 -0.041 0.000 0.666 49 A CB 1.613 20.593 19.000 -0.034 0.000 1.281 49 A HN 0.209 nan 8.150 nan 0.000 0.421 50 C N 1.143 120.420 119.300 -0.039 0.000 3.181 50 C HA 0.899 5.359 4.460 0.000 0.000 0.362 50 C C -1.394 173.596 174.990 -0.000 0.000 1.125 50 C CA -0.382 58.614 59.018 -0.037 0.000 1.265 50 C CB 1.211 28.930 27.740 -0.035 0.000 1.632 50 C HN 1.540 nan 8.230 nan 0.000 0.525 51 R N 3.667 124.176 120.500 0.015 0.000 2.668 51 R HA 0.913 5.253 4.340 0.000 0.000 0.272 51 R C -1.756 174.591 176.300 0.078 0.000 1.019 51 R CA -0.744 55.380 56.100 0.041 0.000 0.894 51 R CB 1.490 31.811 30.300 0.035 0.000 1.228 51 R HN 1.050 nan 8.270 nan 0.000 0.460 52 L N -1.246 120.028 121.223 0.085 0.000 2.671 52 L HA 0.775 5.116 4.340 0.000 0.000 0.259 52 L C -1.522 175.402 176.870 0.088 0.000 1.021 52 L CA -1.073 53.836 54.840 0.114 0.000 0.871 52 L CB 1.660 43.785 42.059 0.111 0.000 1.472 52 L HN 0.490 nan 8.230 nan 0.000 0.410 53 V N 0.407 120.373 119.914 0.087 0.000 2.680 53 V HA 0.921 5.042 4.120 0.000 0.000 0.309 53 V C -0.796 175.328 176.094 0.050 0.000 1.052 53 V CA 0.362 62.697 62.300 0.057 0.000 0.908 53 V CB 1.997 33.839 31.823 0.032 0.000 1.001 53 V HN 1.192 nan 8.190 nan 0.000 0.431 54 S N 3.361 119.086 115.700 0.042 0.000 2.540 54 S HA 0.546 5.016 4.470 0.000 0.000 0.275 54 S C -0.310 174.304 174.600 0.023 0.000 1.123 54 S CA 0.025 58.246 58.200 0.034 0.000 0.907 54 S CB 1.858 65.080 63.200 0.037 0.000 1.081 54 S HN 1.773 nan 8.310 nan 0.000 0.476 55 V N 2.310 122.234 119.914 0.016 0.000 3.043 55 V HA 0.587 4.708 4.120 0.000 0.000 0.357 55 V C 0.174 176.273 176.094 0.007 0.000 1.372 55 V CA -0.367 61.938 62.300 0.008 0.000 1.214 55 V CB -0.911 30.915 31.823 0.004 0.000 1.224 55 V HN 0.647 nan 8.190 nan 0.000 0.507 56 R N -0.091 120.416 120.500 0.011 0.000 2.856 56 R HA 0.656 4.996 4.340 0.000 0.000 0.258 56 R C 0.209 176.513 176.300 0.006 0.000 1.066 56 R CA -0.614 55.492 56.100 0.010 0.000 1.045 56 R CB 1.424 31.733 30.300 0.015 0.000 1.178 56 R HN 0.371 nan 8.270 nan 0.000 0.499 57 S N 1.356 117.059 115.700 0.004 0.000 2.558 57 S HA -0.091 4.379 4.470 0.000 0.000 0.291 57 S C 1.081 175.683 174.600 0.004 0.000 1.306 57 S CA 0.012 58.213 58.200 0.002 0.000 1.056 57 S CB 0.647 63.848 63.200 0.002 0.000 0.836 57 S HN 0.633 nan 8.310 nan 0.000 0.504 58 E N 1.858 122.059 120.200 0.001 0.000 2.396 58 E HA -0.177 4.173 4.350 0.000 0.000 0.200 58 E C 1.486 178.089 176.600 0.006 0.000 1.023 58 E CA 1.393 57.795 56.400 0.004 0.000 0.857 58 E CB -0.047 29.654 29.700 0.002 0.000 0.775 58 E HN 0.732 nan 8.360 nan 0.000 0.525 59 Q N -0.129 119.674 119.800 0.004 0.000 1.990 59 Q HA -0.039 4.301 4.340 0.000 0.000 0.195 59 Q C 2.109 178.113 176.000 0.006 0.000 0.977 59 Q CA 1.227 57.032 55.803 0.004 0.000 0.828 59 Q CB -0.281 28.459 28.738 0.002 0.000 0.896 59 Q HN 0.323 nan 8.270 nan 0.000 0.447 60 E N 0.608 120.812 120.200 0.007 0.000 2.171 60 E HA -0.198 4.152 4.350 0.000 0.000 0.197 60 E C 2.015 178.623 176.600 0.013 0.000 0.997 60 E CA 1.527 57.932 56.400 0.009 0.000 0.810 60 E CB -0.172 29.534 29.700 0.010 0.000 0.738 60 E HN 0.321 nan 8.360 nan 0.000 0.467 61 T N 0.403 114.965 114.554 0.014 0.000 2.595 61 T HA -0.201 4.149 4.350 0.000 0.000 0.264 61 T C 2.033 176.744 174.700 0.019 0.000 1.058 61 T CA 1.621 63.733 62.100 0.019 0.000 1.166 61 T CB -0.387 68.493 68.868 0.019 0.000 0.863 61 T HN 0.110 nan 8.240 nan 0.000 0.415 62 S N 0.468 116.177 115.700 0.015 0.000 2.474 62 S HA -0.125 4.345 4.470 0.000 0.000 0.235 62 S C 2.069 176.675 174.600 0.010 0.000 0.997 62 S CA 1.163 59.371 58.200 0.013 0.000 0.949 62 S CB -0.318 62.888 63.200 0.011 0.000 0.766 62 S HN 0.396 nan 8.310 nan 0.000 0.517 63 Q N 0.834 120.639 119.800 0.009 0.000 2.230 63 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 63 Q C 1.955 177.958 176.000 0.005 0.000 0.963 63 Q CA 1.822 57.628 55.803 0.005 0.000 0.866 63 Q CB -0.701 28.040 28.738 0.005 0.000 0.931 63 Q HN 0.542 nan 8.270 nan 0.000 0.452 64 L N -1.414 119.816 121.223 0.012 0.000 2.253 64 L HA 0.192 4.533 4.340 0.000 0.000 0.205 64 L C 2.426 179.306 176.870 0.017 0.000 1.078 64 L CA 1.343 56.191 54.840 0.013 0.000 0.805 64 L CB -1.177 40.896 42.059 0.024 0.000 0.963 64 L HN 0.214 nan 8.230 nan 0.000 0.459 65 V N 0.565 120.492 119.914 0.022 0.000 2.720 65 V HA -0.174 3.946 4.120 0.000 0.000 0.256 65 V C 3.031 179.137 176.094 0.019 0.000 1.082 65 V CA 1.454 63.770 62.300 0.027 0.000 1.101 65 V CB -1.216 30.624 31.823 0.027 0.000 0.693 65 V HN 0.760 nan 8.190 nan 0.000 0.479 66 A N 0.661 123.487 122.820 0.008 0.000 1.829 66 A HA -0.215 4.105 4.320 0.000 0.000 0.216 66 A C 2.254 179.831 177.584 -0.011 0.000 1.207 66 A CA 1.669 53.706 52.037 -0.001 0.000 0.622 66 A CB -0.599 18.398 19.000 -0.005 0.000 0.846 66 A HN 0.440 nan 8.150 nan 0.000 0.447 67 R N -0.523 119.965 120.500 -0.020 0.000 2.395 67 R HA 0.038 4.378 4.340 0.000 0.000 0.203 67 R C 1.279 177.549 176.300 -0.050 0.000 1.076 67 R CA 0.490 56.564 56.100 -0.042 0.000 1.059 67 R CB -0.402 29.869 30.300 -0.047 0.000 0.860 67 R HN 0.551 nan 8.270 nan 0.000 0.476 68 L N -0.748 120.470 121.223 -0.008 0.000 2.433 68 L HA 0.030 4.370 4.340 0.000 0.000 0.200 68 L C 1.842 178.747 176.870 0.058 0.000 1.059 68 L CA 0.148 55.016 54.840 0.047 0.000 0.835 68 L CB -0.108 42.007 42.059 0.094 0.000 1.076 68 L HN -0.004 nan 8.230 nan 0.000 0.481 69 E N 1.068 121.291 120.200 0.038 0.000 2.396 69 E HA -0.250 4.101 4.350 0.000 0.000 0.200 69 E C 1.831 178.433 176.600 0.003 0.000 1.023 69 E CA 1.169 57.590 56.400 0.036 0.000 0.857 69 E CB 0.032 29.746 29.700 0.023 0.000 0.775 69 E HN 0.692 nan 8.360 nan 0.000 0.525 70 Q N -0.579 119.197 119.800 -0.041 0.000 2.324 70 Q HA 0.106 4.446 4.340 0.000 0.000 0.207 70 Q C 2.161 178.063 176.000 -0.164 0.000 0.928 70 Q CA 0.182 55.938 55.803 -0.079 0.000 0.890 70 Q CB -0.300 28.390 28.738 -0.079 0.000 1.001 70 Q HN 0.172 nan 8.270 nan 0.000 0.517 71 L N -0.217 120.836 121.223 -0.283 0.000 2.376 71 L HA 0.173 4.513 4.340 0.000 0.000 0.219 71 L C -0.182 176.131 176.870 -0.928 0.000 1.133 71 L CA 0.408 54.858 54.840 -0.650 0.000 0.816 71 L CB 0.176 41.697 42.059 -0.897 0.000 0.933 71 L HN 0.104 nan 8.230 nan 0.000 0.449 72 F N -1.129 118.801 119.950 -0.034 0.000 2.581 72 F HA 0.344 4.872 4.527 0.000 0.000 0.311 72 F C -2.155 173.635 175.800 -0.018 0.000 1.113 72 F CA -2.522 55.462 58.000 -0.026 0.000 0.935 72 F CB 0.972 39.955 39.000 -0.029 0.000 1.232 72 F HN -0.281 nan 8.300 nan 0.000 0.445 73 P HA 0.145 nan 4.420 nan 0.000 0.230 73 P C -0.887 176.465 177.300 0.086 0.000 1.791 73 P CA 0.204 63.359 63.100 0.092 0.000 1.020 73 P CB 0.050 31.791 31.700 0.069 0.000 1.977 74 V N -1.874 118.097 119.914 0.095 0.000 2.841 74 V HA 0.555 4.675 4.120 0.000 0.000 0.310 74 V C -0.214 175.910 176.094 0.050 0.000 1.090 74 V CA -1.028 61.309 62.300 0.063 0.000 0.930 74 V CB 2.011 33.867 31.823 0.055 0.000 1.014 74 V HN 0.082 nan 8.190 nan 0.000 0.425 75 S N 3.565 119.284 115.700 0.033 0.000 2.642 75 S HA 0.649 5.119 4.470 0.000 0.000 0.309 75 S C 0.613 175.229 174.600 0.027 0.000 1.125 75 S CA 0.119 58.336 58.200 0.028 0.000 1.055 75 S CB -0.673 62.539 63.200 0.021 0.000 1.157 75 S HN 1.964 nan 8.310 nan 0.000 0.513 76 A N 5.336 128.176 122.820 0.033 0.000 2.587 76 A HA 0.273 4.593 4.320 0.000 0.000 0.235 76 A C 0.057 177.659 177.584 0.029 0.000 1.044 76 A CA 0.310 52.367 52.037 0.033 0.000 0.754 76 A CB -0.073 18.952 19.000 0.041 0.000 0.968 76 A HN 0.871 nan 8.150 nan 0.000 0.509 77 L N 3.215 124.455 121.223 0.028 0.000 2.307 77 L HA 0.486 4.826 4.340 0.000 0.000 0.284 77 L C -0.629 176.263 176.870 0.038 0.000 1.023 77 L CA -0.777 54.081 54.840 0.029 0.000 0.810 77 L CB 1.675 43.749 42.059 0.024 0.000 1.231 77 L HN 0.434 nan 8.230 nan 0.000 0.423 78 V N 2.445 122.383 119.914 0.039 0.000 2.448 78 V HA 0.527 4.648 4.120 0.000 0.000 0.295 78 V C 0.454 176.578 176.094 0.049 0.000 1.025 78 V CA -0.728 61.599 62.300 0.045 0.000 0.859 78 V CB 1.650 33.497 31.823 0.040 0.000 0.988 78 V HN 0.875 nan 8.190 nan 0.000 0.431 79 A N 4.204 127.059 122.820 0.057 0.000 2.425 79 A HA 0.696 5.016 4.320 0.000 0.000 0.249 79 A C 0.510 178.143 177.584 0.081 0.000 1.084 79 A CA 0.077 52.156 52.037 0.070 0.000 0.781 79 A CB 0.316 19.359 19.000 0.072 0.000 1.019 79 A HN 1.164 nan 8.150 nan 0.000 0.490 80 S N 1.259 117.019 115.700 0.101 0.000 2.599 80 S HA 0.696 5.166 4.470 0.000 0.000 0.294 80 S C -0.038 174.648 174.600 0.143 0.000 1.094 80 S CA -0.587 57.672 58.200 0.099 0.000 0.931 80 S CB 1.205 64.453 63.200 0.080 0.000 1.093 80 S HN 0.737 nan 8.310 nan 0.000 0.488 81 S N 0.287 116.044 115.700 0.095 0.000 2.569 81 S HA 0.594 5.064 4.470 0.000 0.000 0.274 81 S C 0.512 175.228 174.600 0.193 0.000 1.353 81 S CA 0.224 58.463 58.200 0.065 0.000 1.023 81 S CB 0.176 63.340 63.200 -0.061 0.000 0.876 81 S HN 1.238 nan 8.310 nan 0.000 0.540 82 G N 0.103 108.957 108.800 0.090 0.000 2.673 82 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 82 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 82 G C -0.463 174.252 174.900 -0.309 0.000 1.450 82 G CA -0.780 44.318 45.100 -0.003 0.000 0.837 82 G HN 0.528 nan 8.290 nan 0.000 0.505 83 K N -0.831 119.292 120.400 -0.461 0.000 2.379 83 K HA 0.169 4.489 4.320 0.000 0.000 0.194 83 K C 0.645 177.178 176.600 -0.112 0.000 1.031 83 K CA 0.526 56.560 56.287 -0.422 0.000 1.037 83 K CB 0.566 32.774 32.500 -0.487 0.000 0.824 83 K HN 0.511 nan 8.250 nan 0.000 0.516 84 Q N 0.660 120.497 119.800 0.061 0.000 2.438 84 Q HA 0.413 4.753 4.340 0.000 0.000 0.272 84 Q C -2.330 173.840 176.000 0.283 0.000 0.994 84 Q CA -0.754 55.178 55.803 0.215 0.000 0.887 84 Q CB 1.654 30.436 28.738 0.074 0.000 1.432 84 Q HN 0.018 nan 8.270 nan 0.000 0.392 85 L N 2.960 124.327 121.223 0.240 0.000 2.588 85 L HA 0.716 5.056 4.340 0.000 0.000 0.263 85 L C -0.714 176.134 176.870 -0.037 0.000 0.935 85 L CA 1.119 56.007 54.840 0.081 0.000 0.891 85 L CB 1.890 43.972 42.059 0.038 0.000 1.318 85 L HN 0.887 nan 8.230 nan 0.000 0.409 86 A N 3.629 126.436 122.820 -0.022 0.000 2.783 86 A HA 0.206 4.526 4.320 0.000 0.000 0.292 86 A C 1.601 179.217 177.584 0.052 0.000 1.495 86 A CA 1.645 53.679 52.037 -0.006 0.000 0.787 86 A CB -2.282 16.668 19.000 -0.084 0.000 1.017 86 A HN 2.732 nan 8.150 nan 0.000 0.516 87 G N -3.891 104.934 108.800 0.042 0.000 2.143 87 G HA2 0.075 4.035 3.960 0.000 0.000 0.249 87 G HA3 0.075 4.035 3.960 0.000 0.000 0.249 87 G C 0.174 175.071 174.900 -0.006 0.000 0.981 87 G CA 0.460 45.587 45.100 0.045 0.000 0.665 87 G HN 1.848 nan 8.290 nan 0.000 0.528 88 V N -0.008 119.898 119.914 -0.013 0.000 2.555 88 V HA 0.700 4.820 4.120 0.000 0.000 0.302 88 V C 0.443 176.627 176.094 0.151 0.000 1.038 88 V CA -1.007 61.264 62.300 -0.048 0.000 0.887 88 V CB 1.819 33.549 31.823 -0.155 0.000 0.991 88 V HN 0.390 nan 8.190 nan 0.000 0.434 89 R N 3.583 124.172 120.500 0.149 0.000 2.255 89 R HA 0.314 4.654 4.340 0.000 0.000 0.326 89 R C 0.220 176.690 176.300 0.283 0.000 0.986 89 R CA -0.372 55.844 56.100 0.193 0.000 0.847 89 R CB 0.625 30.975 30.300 0.083 0.000 1.111 89 R HN 0.802 nan 8.270 nan 0.000 0.452 90 N N 2.538 121.331 118.700 0.155 0.000 2.411 90 N HA -0.038 4.702 4.740 0.000 0.000 0.261 90 N C 0.341 175.943 175.510 0.154 0.000 1.248 90 N CA 0.631 53.659 53.050 -0.037 0.000 0.885 90 N CB 1.370 39.541 38.487 -0.525 0.000 1.062 90 N HN 0.857 nan 8.380 nan 0.000 0.471 91 G N 3.023 112.047 108.800 0.372 0.000 3.042 91 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 91 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 91 G C 0.275 175.275 174.900 0.167 0.000 1.166 91 G CA -0.148 45.029 45.100 0.128 0.000 0.767 91 G HN 0.630 nan 8.290 nan 0.000 0.546 92 Y N 0.083 120.386 120.300 0.005 0.000 2.309 92 Y HA 0.133 4.683 4.550 0.000 0.000 0.327 92 Y C 1.488 177.377 175.900 -0.019 0.000 1.172 92 Y CA -1.421 56.664 58.100 -0.025 0.000 1.280 92 Y CB 1.440 39.888 38.460 -0.020 0.000 1.234 92 Y HN -0.118 nan 8.280 nan 0.000 0.512 93 L N 1.406 122.631 121.223 0.004 0.000 2.042 93 L HA -0.201 4.139 4.340 0.000 0.000 0.210 93 L C 0.728 177.628 176.870 0.051 0.000 1.076 93 L CA 1.708 56.545 54.840 -0.004 0.000 0.749 93 L CB -0.581 41.437 42.059 -0.068 0.000 0.893 93 L HN 0.571 nan 8.230 nan 0.000 0.432 94 D N -1.580 118.856 120.400 0.061 0.000 2.477 94 D HA 0.045 4.685 4.640 0.000 0.000 0.239 94 D C 1.206 177.541 176.300 0.059 0.000 1.102 94 D CA -0.605 53.424 54.000 0.048 0.000 0.901 94 D CB 0.450 41.240 40.800 -0.016 0.000 1.026 94 D HN 0.263 nan 8.370 nan 0.000 0.515 95 Y N 2.427 122.712 120.300 -0.025 0.000 2.283 95 Y HA -0.245 4.305 4.550 0.000 0.000 0.285 95 Y C 1.350 177.142 175.900 -0.180 0.000 1.176 95 Y CA 1.451 59.474 58.100 -0.127 0.000 1.229 95 Y CB -0.562 37.775 38.460 -0.206 0.000 0.975 95 Y HN 0.366 nan 8.280 nan 0.000 0.537 96 Q N -0.065 119.257 119.800 -0.797 0.000 2.435 96 Q HA 0.013 4.353 4.340 0.000 0.000 0.207 96 Q C 1.598 177.430 176.000 -0.280 0.000 0.956 96 Q CA 0.266 55.687 55.803 -0.637 0.000 0.917 96 Q CB 0.083 28.412 28.738 -0.682 0.000 0.997 96 Q HN 0.427 nan 8.270 nan 0.000 0.497 97 R N 0.199 120.621 120.500 -0.131 0.000 2.275 97 R HA 0.078 4.418 4.340 0.000 0.000 0.199 97 R C 0.387 176.678 176.300 -0.015 0.000 0.989 97 R CA 0.044 56.152 56.100 0.013 0.000 1.016 97 R CB -0.433 29.959 30.300 0.154 0.000 0.918 97 R HN 0.135 nan 8.270 nan 0.000 0.473 98 L N 1.405 122.478 121.223 -0.250 0.000 2.360 98 L HA 0.312 4.653 4.340 0.000 0.000 0.276 98 L C 0.366 177.087 176.870 -0.248 0.000 1.121 98 L CA -0.234 54.284 54.840 -0.537 0.000 0.845 98 L CB 1.000 42.613 42.059 -0.743 0.000 1.143 98 L HN 0.157 nan 8.230 nan 0.000 0.452 99 G N 5.541 114.245 108.800 -0.160 0.000 2.150 99 G HA2 -0.008 3.952 3.960 0.000 0.000 0.250 99 G HA3 -0.008 3.952 3.960 0.000 0.000 0.250 99 G C 1.004 175.898 174.900 -0.011 0.000 1.179 99 G CA -0.220 44.844 45.100 -0.060 0.000 0.934 99 G HN 0.890 nan 8.290 nan 0.000 0.453 100 L N 1.770 123.003 121.223 0.017 0.000 2.127 100 L HA -0.146 4.195 4.340 0.000 0.000 0.211 100 L C 2.736 179.666 176.870 0.100 0.000 1.089 100 L CA 1.833 56.735 54.840 0.104 0.000 0.757 100 L CB -0.158 41.949 42.059 0.079 0.000 0.899 100 L HN 0.787 nan 8.230 nan 0.000 0.434 101 D N -0.505 119.910 120.400 0.025 0.000 2.097 101 D HA -0.236 4.405 4.640 0.000 0.000 0.197 101 D C 2.084 178.365 176.300 -0.031 0.000 0.984 101 D CA 1.167 55.151 54.000 -0.026 0.000 0.826 101 D CB -0.436 40.336 40.800 -0.046 0.000 0.973 101 D HN 0.212 nan 8.370 nan 0.000 0.460 102 R N -0.380 120.118 120.500 -0.004 0.000 2.083 102 R HA -0.107 4.233 4.340 0.000 0.000 0.237 102 R C 2.360 178.658 176.300 -0.003 0.000 1.137 102 R CA 1.588 57.683 56.100 -0.010 0.000 0.951 102 R CB -0.629 29.669 30.300 -0.005 0.000 0.851 102 R HN 0.438 nan 8.270 nan 0.000 0.434 103 W N 1.504 122.696 121.300 -0.180 0.000 2.317 103 W HA -0.262 4.398 4.660 0.000 0.000 0.318 103 W C 1.414 177.837 176.519 -0.161 0.000 1.227 103 W CA 1.381 58.607 57.345 -0.198 0.000 1.269 103 W CB -0.270 29.098 29.460 -0.153 0.000 1.155 103 W HN 0.111 nan 8.180 nan 0.000 0.484 104 L N 0.841 121.893 121.223 -0.285 0.000 2.131 104 L HA -0.183 4.157 4.340 0.000 0.000 0.210 104 L C 2.838 179.503 176.870 -0.342 0.000 1.092 104 L CA 1.272 55.860 54.840 -0.419 0.000 0.759 104 L CB -1.313 40.612 42.059 -0.223 0.000 0.903 104 L HN 0.041 nan 8.230 nan 0.000 0.435 105 A N 0.975 123.651 122.820 -0.240 0.000 1.897 105 A HA -0.160 4.160 4.320 0.000 0.000 0.215 105 A C 2.182 179.618 177.584 -0.247 0.000 1.181 105 A CA 1.610 53.523 52.037 -0.207 0.000 0.620 105 A CB -0.535 18.383 19.000 -0.137 0.000 0.821 105 A HN 0.426 nan 8.150 nan 0.000 0.443 106 L N -1.807 119.265 121.223 -0.252 0.000 2.156 106 L HA 0.020 4.360 4.340 0.000 0.000 0.208 106 L C 2.007 178.690 176.870 -0.312 0.000 1.095 106 L CA 1.512 56.201 54.840 -0.252 0.000 0.770 106 L CB -1.225 40.697 42.059 -0.227 0.000 0.914 106 L HN 0.012 nan 8.230 nan 0.000 0.439 107 V N 0.917 120.552 119.914 -0.464 0.000 2.307 107 V HA -0.223 3.897 4.120 0.000 0.000 0.245 107 V C 3.068 179.000 176.094 -0.271 0.000 1.045 107 V CA 1.745 63.762 62.300 -0.473 0.000 1.024 107 V CB -1.164 30.180 31.823 -0.800 0.000 0.651 107 V HN 0.638 nan 8.190 nan 0.000 0.449 108 A N 0.040 122.687 122.820 -0.288 0.000 1.908 108 A HA -0.190 4.130 4.320 0.000 0.000 0.218 108 A C 2.441 179.887 177.584 -0.230 0.000 1.181 108 A CA 2.322 54.244 52.037 -0.192 0.000 0.627 108 A CB -0.883 18.006 19.000 -0.185 0.000 0.818 108 A HN 0.584 nan 8.150 nan 0.000 0.445 109 A N -1.257 121.298 122.820 -0.441 0.000 1.865 109 A HA -0.272 4.048 4.320 0.000 0.000 0.217 109 A C 2.210 179.473 177.584 -0.534 0.000 1.191 109 A CA 1.907 53.388 52.037 -0.927 0.000 0.623 109 A CB -1.046 17.309 19.000 -1.074 0.000 0.826 109 A HN 0.748 nan 8.150 nan 0.000 0.444 110 H N -1.451 117.435 119.070 -0.307 0.000 2.389 110 H HA -0.194 4.362 4.556 0.000 0.000 0.299 110 H C 2.061 177.341 175.328 -0.080 0.000 1.081 110 H CA 2.157 58.124 56.048 -0.135 0.000 1.345 110 H CB -0.332 29.379 29.762 -0.085 0.000 1.393 110 H HN 0.756 nan 8.280 nan 0.000 0.520 111 H N 0.467 119.491 119.070 -0.076 0.000 2.352 111 H HA -0.095 4.461 4.556 0.000 0.000 0.299 111 H C 2.440 177.709 175.328 -0.099 0.000 1.097 111 H CA 2.020 58.026 56.048 -0.070 0.000 1.311 111 H CB -0.282 29.430 29.762 -0.083 0.000 1.377 111 H HN 0.283 nan 8.280 nan 0.000 0.504 112 L N -0.856 120.280 121.223 -0.146 0.000 2.131 112 L HA 0.061 4.401 4.340 0.000 0.000 0.206 112 L C 2.728 179.561 176.870 -0.062 0.000 1.087 112 L CA 0.807 55.586 54.840 -0.101 0.000 0.767 112 L CB -0.370 41.730 42.059 0.068 0.000 0.917 112 L HN 0.416 nan 8.230 nan 0.000 0.441 113 A N -1.410 121.384 122.820 -0.042 0.000 1.943 113 A HA -0.056 4.264 4.320 0.000 0.000 0.213 113 A C 1.226 178.708 177.584 -0.171 0.000 1.181 113 A CA 0.404 52.438 52.037 -0.005 0.000 0.653 113 A CB 0.131 19.226 19.000 0.159 0.000 0.833 113 A HN 0.244 nan 8.150 nan 0.000 0.451 114 K N -1.069 119.088 120.400 -0.406 0.000 3.209 114 K HA -0.158 4.162 4.320 0.000 0.000 0.289 114 K C -0.322 176.109 176.600 -0.281 0.000 1.191 114 K CA 1.449 57.480 56.287 -0.426 0.000 0.851 114 K CB -1.771 30.608 32.500 -0.203 0.000 1.242 114 K HN 0.731 nan 8.250 nan 0.000 0.480 115 K N -1.047 119.195 120.400 -0.264 0.000 2.439 115 K HA 0.678 4.999 4.320 0.000 0.000 0.260 115 K C -0.534 176.097 176.600 0.052 0.000 1.032 115 K CA -0.400 55.858 56.287 -0.047 0.000 0.882 115 K CB 1.646 34.147 32.500 0.001 0.000 1.420 115 K HN 0.078 nan 8.250 nan 0.000 0.455 116 A N 0.709 123.597 122.820 0.114 0.000 2.425 116 A HA 0.414 4.734 4.320 0.000 0.000 0.249 116 A C -0.223 177.461 177.584 0.167 0.000 1.084 116 A CA -0.165 51.968 52.037 0.160 0.000 0.781 116 A CB -0.574 18.491 19.000 0.109 0.000 1.019 116 A HN 0.732 nan 8.150 nan 0.000 0.490 117 C N 1.287 120.707 119.300 0.200 0.000 3.090 117 C HA 0.742 5.202 4.460 0.000 0.000 0.305 117 C C -0.644 174.473 174.990 0.212 0.000 1.292 117 C CA -1.000 58.161 59.018 0.239 0.000 1.482 117 C CB 0.572 28.521 27.740 0.348 0.000 1.897 117 C HN 0.941 nan 8.230 nan 0.000 0.469 118 L N 2.035 123.402 121.223 0.240 0.000 2.296 118 L HA 0.830 5.170 4.340 0.000 0.000 0.286 118 L C -0.742 176.282 176.870 0.257 0.000 1.023 118 L CA -0.209 54.755 54.840 0.207 0.000 0.812 118 L CB 1.375 43.534 42.059 0.167 0.000 1.223 118 L HN 0.682 nan 8.230 nan 0.000 0.421 119 V N 7.032 127.071 119.914 0.209 0.000 2.376 119 V HA 0.497 4.617 4.120 0.000 0.000 0.287 119 V C -0.132 176.069 176.094 0.178 0.000 1.015 119 V CA -0.374 62.040 62.300 0.191 0.000 0.834 119 V CB 1.273 33.146 31.823 0.083 0.000 1.001 119 V HN 0.617 nan 8.190 nan 0.000 0.428 120 I N 3.571 124.250 120.570 0.182 0.000 2.406 120 I HA 0.475 4.645 4.170 0.000 0.000 0.290 120 I C -0.858 175.347 176.117 0.146 0.000 0.999 120 I CA -0.414 60.997 61.300 0.185 0.000 1.124 120 I CB 2.143 40.260 38.000 0.195 0.000 1.289 120 I HN 0.496 nan 8.210 nan 0.000 0.441 121 D N 7.517 127.996 120.400 0.131 0.000 2.427 121 D HA 0.258 4.898 4.640 0.000 0.000 0.226 121 D C -0.793 175.557 176.300 0.083 0.000 1.076 121 D CA -0.383 53.668 54.000 0.085 0.000 0.849 121 D CB 1.084 41.916 40.800 0.054 0.000 1.052 121 D HN 0.189 nan 8.370 nan 0.000 0.515 122 L N 4.520 125.787 121.223 0.073 0.000 2.389 122 L HA 0.487 4.827 4.340 0.000 0.000 0.265 122 L C 1.083 177.975 176.870 0.036 0.000 1.167 122 L CA -0.135 54.741 54.840 0.061 0.000 1.045 122 L CB -0.093 42.006 42.059 0.066 0.000 1.351 122 L HN 0.463 nan 8.230 nan 0.000 0.419 123 G N 0.740 109.555 108.800 0.025 0.000 3.135 123 G HA2 0.313 4.274 3.960 0.000 0.000 0.159 123 G HA3 0.313 4.274 3.960 0.000 0.000 0.159 123 G C 0.784 175.689 174.900 0.008 0.000 1.244 123 G CA 0.072 45.181 45.100 0.015 0.000 0.965 123 G HN 0.288 nan 8.290 nan 0.000 0.599 124 T N 0.741 115.298 114.554 0.006 0.000 2.720 124 T HA 0.168 4.518 4.350 0.000 0.000 0.268 124 T C 1.072 175.767 174.700 -0.008 0.000 1.037 124 T CA 1.659 63.760 62.100 0.001 0.000 1.144 124 T CB -0.277 68.593 68.868 0.004 0.000 0.864 124 T HN 0.751 nan 8.240 nan 0.000 0.444 125 A N 0.414 123.230 122.820 -0.007 0.000 2.354 125 A HA 0.694 5.014 4.320 0.000 0.000 0.321 125 A C -0.834 176.740 177.584 -0.017 0.000 1.125 125 A CA -0.606 51.420 52.037 -0.019 0.000 0.799 125 A CB 1.541 20.535 19.000 -0.009 0.000 1.293 125 A HN 0.123 nan 8.150 nan 0.000 0.452 126 V N 1.489 121.374 119.914 -0.048 0.000 2.459 126 V HA 0.690 4.810 4.120 0.000 0.000 0.295 126 V C 0.346 176.450 176.094 0.017 0.000 1.029 126 V CA 0.073 62.355 62.300 -0.030 0.000 0.874 126 V CB 1.593 33.341 31.823 -0.125 0.000 0.985 126 V HN 1.166 nan 8.190 nan 0.000 0.438 127 T N 0.934 115.554 114.554 0.109 0.000 2.907 127 T HA 0.757 5.107 4.350 0.000 0.000 0.292 127 T C -0.629 174.236 174.700 0.275 0.000 1.043 127 T CA -0.752 61.455 62.100 0.179 0.000 1.003 127 T CB 1.939 70.881 68.868 0.124 0.000 1.084 127 T HN 0.626 nan 8.240 nan 0.000 0.483 128 S N 0.970 116.887 115.700 0.362 0.000 2.575 128 S HA 0.548 5.018 4.470 0.000 0.000 0.278 128 S C -2.026 172.776 174.600 0.336 0.000 1.139 128 S CA -0.694 57.732 58.200 0.376 0.000 0.954 128 S CB 1.035 64.528 63.200 0.487 0.000 1.054 128 S HN 0.785 nan 8.310 nan 0.000 0.483 129 D N 2.747 123.304 120.400 0.262 0.000 2.671 129 D HA 0.509 5.149 4.640 0.000 0.000 0.232 129 D C -1.293 175.155 176.300 0.246 0.000 1.114 129 D CA -0.388 53.778 54.000 0.276 0.000 0.858 129 D CB 1.940 42.898 40.800 0.263 0.000 1.544 129 D HN 0.327 nan 8.370 nan 0.000 0.471 130 L N 1.047 122.421 121.223 0.251 0.000 2.346 130 L HA 0.512 4.852 4.340 0.000 0.000 0.276 130 L C -0.415 176.593 176.870 0.230 0.000 1.006 130 L CA -0.876 54.083 54.840 0.197 0.000 0.817 130 L CB 2.037 44.178 42.059 0.138 0.000 1.272 130 L HN 0.109 nan 8.230 nan 0.000 0.421 131 V N 1.903 121.930 119.914 0.189 0.000 2.531 131 V HA 0.776 4.896 4.120 0.000 0.000 0.301 131 V C 0.288 176.468 176.094 0.144 0.000 1.034 131 V CA -0.973 61.429 62.300 0.170 0.000 0.865 131 V CB 1.552 33.466 31.823 0.152 0.000 0.995 131 V HN 0.900 nan 8.190 nan 0.000 0.424 132 A N 3.473 126.350 122.820 0.096 0.000 2.386 132 A HA 0.640 4.960 4.320 0.000 0.000 0.246 132 A C 1.650 179.317 177.584 0.139 0.000 1.089 132 A CA 0.472 52.562 52.037 0.088 0.000 0.790 132 A CB 0.312 19.343 19.000 0.050 0.000 1.042 132 A HN 1.493 nan 8.150 nan 0.000 0.497 133 A N 0.397 123.303 122.820 0.142 0.000 2.024 133 A HA -0.132 4.188 4.320 0.000 0.000 0.220 133 A C 1.313 179.049 177.584 0.254 0.000 1.164 133 A CA 1.985 54.141 52.037 0.199 0.000 0.643 133 A CB -0.672 18.393 19.000 0.110 0.000 0.806 133 A HN 0.898 nan 8.150 nan 0.000 0.451 134 D N -2.009 118.463 120.400 0.121 0.000 2.336 134 D HA 0.280 4.920 4.640 0.000 0.000 0.229 134 D C 1.102 177.373 176.300 -0.047 0.000 1.061 134 D CA 0.759 54.801 54.000 0.071 0.000 0.875 134 D CB -0.742 40.079 40.800 0.036 0.000 0.904 134 D HN 0.754 nan 8.370 nan 0.000 0.525 135 G N -0.686 107.952 108.800 -0.270 0.000 2.159 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 135 G C 0.061 174.788 174.900 -0.288 0.000 0.977 135 G CA 0.156 44.788 45.100 -0.780 0.000 0.652 135 G HN 0.386 nan 8.290 nan 0.000 0.531 136 V N 1.735 121.587 119.914 -0.104 0.000 2.385 136 V HA 0.419 4.539 4.120 0.000 0.000 0.269 136 V C 0.745 176.887 176.094 0.080 0.000 1.043 136 V CA -0.711 61.593 62.300 0.007 0.000 0.906 136 V CB 1.137 32.968 31.823 0.012 0.000 0.995 136 V HN 0.483 nan 8.190 nan 0.000 0.467 137 H N 5.265 124.354 119.070 0.032 0.000 2.899 137 H HA 0.224 4.780 4.556 0.000 0.000 0.303 137 H C 0.621 175.986 175.328 0.061 0.000 1.042 137 H CA -0.193 55.898 56.048 0.071 0.000 1.479 137 H CB 0.704 30.558 29.762 0.153 0.000 1.493 137 H HN 0.582 nan 8.280 nan 0.000 0.534 138 L N 4.343 125.480 121.223 -0.143 0.000 2.418 138 L HA 0.236 4.576 4.340 0.000 0.000 0.218 138 L C 1.352 177.994 176.870 -0.380 0.000 1.125 138 L CA 0.586 55.308 54.840 -0.196 0.000 0.835 138 L CB -0.496 41.518 42.059 -0.074 0.000 0.953 138 L HN 0.950 nan 8.230 nan 0.000 0.454 139 G N -0.913 107.391 108.800 -0.826 0.000 2.343 139 G HA2 0.260 4.221 3.960 0.000 0.000 0.562 139 G HA3 0.260 4.221 3.960 0.000 0.000 0.562 139 G C -0.651 174.121 174.900 -0.212 0.000 1.269 139 G CA -0.607 44.167 45.100 -0.542 0.000 1.011 139 G HN 0.370 nan 8.290 nan 0.000 0.498 140 G N -2.202 106.534 108.800 -0.107 0.000 2.706 140 G HA2 0.804 4.764 3.960 0.000 0.000 0.307 140 G HA3 0.804 4.764 3.960 0.000 0.000 0.307 140 G C -1.885 172.783 174.900 -0.386 0.000 1.307 140 G CA -0.456 44.546 45.100 -0.162 0.000 0.790 140 G HN 1.137 nan 8.290 nan 0.000 0.503 141 Y N -1.134 119.308 120.300 0.237 0.000 2.545 141 Y HA 0.756 5.306 4.550 0.000 0.000 0.348 141 Y C 0.049 176.071 175.900 0.203 0.000 1.002 141 Y CA -0.861 57.382 58.100 0.239 0.000 1.039 141 Y CB 2.567 41.236 38.460 0.348 0.000 1.271 141 Y HN 0.344 nan 8.280 nan 0.000 0.467 142 I N 2.896 123.639 120.570 0.288 0.000 2.582 142 I HA 0.678 4.849 4.170 0.000 0.000 0.292 142 I C -0.887 175.240 176.117 0.016 0.000 1.066 142 I CA -0.658 60.720 61.300 0.130 0.000 1.053 142 I CB 1.782 39.846 38.000 0.107 0.000 1.241 142 I HN 0.847 nan 8.210 nan 0.000 0.421 143 C N 3.740 122.974 119.300 -0.109 0.000 3.306 143 C HA 0.660 5.120 4.460 0.000 0.000 0.335 143 C C -2.934 171.951 174.990 -0.175 0.000 1.382 143 C CA -1.668 57.232 59.018 -0.197 0.000 1.254 143 C CB 1.680 29.157 27.740 -0.437 0.000 1.555 143 C HN 0.482 nan 8.230 nan 0.000 0.463 144 P HA 0.437 nan 4.420 nan 0.000 0.275 144 P C 0.102 177.336 177.300 -0.109 0.000 1.228 144 P CA 0.888 63.928 63.100 -0.100 0.000 0.786 144 P CB 0.831 32.488 31.700 -0.071 0.000 0.927 151 S N 1.411 117.104 115.700 -0.011 0.000 2.365 151 S HA -0.226 4.245 4.470 0.000 0.000 0.225 151 S C 1.700 176.303 174.600 0.005 0.000 1.039 151 S CA 1.968 60.162 58.200 -0.010 0.000 1.033 151 S CB 0.024 63.219 63.200 -0.009 0.000 0.887 151 S HN 0.292 nan 8.310 nan 0.000 0.447 152 Q N 0.221 120.025 119.800 0.006 0.000 2.061 152 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 152 Q C 2.343 178.370 176.000 0.044 0.000 0.984 152 Q CA 1.843 57.654 55.803 0.013 0.000 0.846 152 Q CB -0.303 28.430 28.738 -0.009 0.000 0.902 152 Q HN 0.527 nan 8.270 nan 0.000 0.421 153 L N -0.116 121.133 121.223 0.043 0.000 2.056 153 L HA -0.180 4.160 4.340 0.000 0.000 0.207 153 L C 2.603 179.533 176.870 0.099 0.000 1.078 153 L CA 1.057 55.950 54.840 0.088 0.000 0.749 153 L CB -0.341 41.763 42.059 0.075 0.000 0.901 153 L HN 0.175 nan 8.230 nan 0.000 0.433 154 R N -0.430 120.097 120.500 0.045 0.000 2.083 154 R HA -0.160 4.180 4.340 0.000 0.000 0.237 154 R C 2.257 178.575 176.300 0.030 0.000 1.137 154 R CA 2.078 58.188 56.100 0.017 0.000 0.951 154 R CB -0.266 30.020 30.300 -0.024 0.000 0.851 154 R HN 0.274 nan 8.270 nan 0.000 0.434 155 T N -0.746 113.833 114.554 0.042 0.000 2.867 155 T HA -0.159 4.191 4.350 0.000 0.000 0.268 155 T C 1.416 176.161 174.700 0.076 0.000 1.057 155 T CA 1.590 63.716 62.100 0.045 0.000 1.136 155 T CB -0.346 68.547 68.868 0.042 0.000 0.874 155 T HN 0.429 nan 8.240 nan 0.000 0.466 156 H N 0.839 119.910 119.070 0.001 0.000 2.389 156 H HA 0.094 4.650 4.556 0.000 0.000 0.299 156 H C 0.821 176.153 175.328 0.007 0.000 1.081 156 H CA 1.445 57.496 56.048 0.005 0.000 1.345 156 H CB 0.050 29.817 29.762 0.008 0.000 1.393 156 H HN 0.273 nan 8.280 nan 0.000 0.520 157 T N -1.093 113.434 114.554 -0.046 0.000 2.982 157 T HA 0.300 4.651 4.350 0.000 0.000 0.321 157 T C 0.259 174.943 174.700 -0.026 0.000 1.229 157 T CA -0.787 61.254 62.100 -0.099 0.000 1.044 157 T CB 1.078 69.881 68.868 -0.108 0.000 1.184 157 T HN 0.357 nan 8.240 nan 0.000 0.477 158 R N 1.998 122.479 120.500 -0.032 0.000 2.280 158 R HA 0.098 4.438 4.340 0.000 0.000 0.207 158 R C 1.886 178.189 176.300 0.005 0.000 1.043 158 R CA 0.547 56.639 56.100 -0.013 0.000 1.006 158 R CB 0.024 30.315 30.300 -0.016 0.000 0.885 158 R HN 0.464 nan 8.270 nan 0.000 0.467 159 R N 0.649 121.154 120.500 0.008 0.000 2.285 159 R HA 0.087 4.427 4.340 0.000 0.000 0.213 159 R C 0.340 176.678 176.300 0.063 0.000 1.068 159 R CA 0.669 56.786 56.100 0.029 0.000 1.004 159 R CB 0.173 30.486 30.300 0.022 0.000 0.873 159 R HN 0.122 nan 8.270 nan 0.000 0.467 160 I N 2.028 122.639 120.570 0.068 0.000 2.361 160 I HA 0.268 4.439 4.170 0.000 0.000 0.282 160 I C -0.487 175.667 176.117 0.062 0.000 1.075 160 I CA -0.432 60.939 61.300 0.119 0.000 1.205 160 I CB 0.597 38.669 38.000 0.120 0.000 1.406 160 I HN -0.075 nan 8.210 nan 0.000 0.481 161 R N 6.388 126.954 120.500 0.111 0.000 2.515 161 R HA 0.504 4.844 4.340 0.000 0.000 0.278 161 R C -1.589 174.783 176.300 0.120 0.000 1.107 161 R CA -0.828 55.263 56.100 -0.015 0.000 0.945 161 R CB 2.144 32.442 30.300 -0.003 0.000 1.219 161 R HN 0.571 nan 8.270 nan 0.000 0.434 162 Y N -1.813 118.492 120.300 0.008 0.000 2.689 162 Y HA 0.485 5.036 4.550 0.000 0.000 0.333 162 Y C -0.861 175.044 175.900 0.008 0.000 1.208 162 Y CA -1.517 56.587 58.100 0.007 0.000 1.055 162 Y CB 0.696 39.160 38.460 0.008 0.000 1.304 162 Y HN 0.243 nan 8.280 nan 0.000 0.455 163 D N 1.018 121.538 120.400 0.200 0.000 2.357 163 D HA 0.095 4.735 4.640 0.000 0.000 0.242 163 D C 0.381 176.769 176.300 0.146 0.000 1.153 163 D CA -0.102 53.965 54.000 0.110 0.000 0.918 163 D CB 0.805 41.657 40.800 0.088 0.000 1.181 163 D HN 0.629 nan 8.370 nan 0.000 0.435 164 D N 0.518 120.963 120.400 0.075 0.000 2.144 164 D HA -0.148 4.492 4.640 0.000 0.000 0.199 164 D C 1.774 178.126 176.300 0.087 0.000 0.984 164 D CA 1.205 55.249 54.000 0.074 0.000 0.834 164 D CB -0.051 40.772 40.800 0.038 0.000 0.955 164 D HN 0.426 nan 8.370 nan 0.000 0.465 165 A N 1.341 124.203 122.820 0.070 0.000 1.883 165 A HA -0.233 4.087 4.320 0.000 0.000 0.217 165 A C 2.140 179.760 177.584 0.060 0.000 1.186 165 A CA 1.665 53.734 52.037 0.054 0.000 0.624 165 A CB -0.628 18.397 19.000 0.041 0.000 0.822 165 A HN 0.205 nan 8.150 nan 0.000 0.444 166 E N -0.414 119.836 120.200 0.084 0.000 2.106 166 E HA -0.097 4.253 4.350 0.000 0.000 0.192 166 E C 2.168 178.796 176.600 0.048 0.000 0.984 166 E CA 0.833 57.267 56.400 0.056 0.000 0.806 166 E CB -0.206 29.536 29.700 0.069 0.000 0.750 166 E HN 0.568 nan 8.360 nan 0.000 0.458 167 A N 1.285 124.206 122.820 0.168 0.000 1.877 167 A HA -0.173 4.147 4.320 0.000 0.000 0.216 167 A C 2.130 179.766 177.584 0.086 0.000 1.186 167 A CA 1.378 53.531 52.037 0.193 0.000 0.620 167 A CB -0.419 18.777 19.000 0.326 0.000 0.822 167 A HN 0.147 nan 8.150 nan 0.000 0.443 168 R N -1.126 119.417 120.500 0.072 0.000 2.096 168 R HA -0.094 4.246 4.340 0.000 0.000 0.235 168 R C 2.499 178.813 176.300 0.023 0.000 1.127 168 R CA 1.429 57.555 56.100 0.043 0.000 0.968 168 R CB -0.283 30.040 30.300 0.037 0.000 0.861 168 R HN 0.529 nan 8.270 nan 0.000 0.440 169 R N 0.582 121.092 120.500 0.016 0.000 2.091 169 R HA -0.134 4.207 4.340 0.000 0.000 0.238 169 R C 2.204 178.496 176.300 -0.012 0.000 1.136 169 R CA 1.535 57.636 56.100 0.001 0.000 0.959 169 R CB -0.247 30.050 30.300 -0.004 0.000 0.856 169 R HN 0.224 nan 8.270 nan 0.000 0.437 170 A N 0.473 123.278 122.820 -0.026 0.000 1.940 170 A HA -0.150 4.170 4.320 0.000 0.000 0.219 170 A C 1.809 179.380 177.584 -0.021 0.000 1.176 170 A CA 1.217 53.228 52.037 -0.043 0.000 0.631 170 A CB -0.356 18.595 19.000 -0.083 0.000 0.814 170 A HN 0.254 nan 8.150 nan 0.000 0.446 171 L N -0.458 120.763 121.223 -0.003 0.000 2.622 171 L HA 0.068 4.408 4.340 0.000 0.000 0.233 171 L C 2.486 179.356 176.870 0.001 0.000 1.156 171 L CA 1.022 55.864 54.840 0.003 0.000 0.866 171 L CB -0.648 41.420 42.059 0.014 0.000 0.980 171 L HN 0.373 nan 8.230 nan 0.000 0.448 172 A N -2.126 120.692 122.820 -0.003 0.000 2.209 172 A HA 0.132 4.453 4.320 0.000 0.000 0.212 172 A C 1.211 178.792 177.584 -0.005 0.000 1.158 172 A CA 0.961 52.996 52.037 -0.003 0.000 0.742 172 A CB -0.131 18.866 19.000 -0.005 0.000 0.790 172 A HN 0.339 nan 8.150 nan 0.000 0.472 173 S N -2.172 113.524 115.700 -0.007 0.000 2.565 173 S HA 0.586 5.056 4.470 0.000 0.000 0.269 173 S C -0.387 174.209 174.600 -0.007 0.000 1.153 173 S CA -0.593 57.602 58.200 -0.008 0.000 0.835 173 S CB 0.789 63.983 63.200 -0.010 0.000 1.122 173 S HN 0.173 nan 8.310 nan 0.000 0.462 174 L N 2.310 123.530 121.223 -0.006 0.000 2.857 174 L HA 0.312 4.652 4.340 0.000 0.000 0.249 174 L C 0.627 177.494 176.870 -0.005 0.000 1.172 174 L CA -0.225 54.613 54.840 -0.004 0.000 0.980 174 L CB 0.324 42.383 42.059 -0.001 0.000 1.299 174 L HN 0.587 nan 8.230 nan 0.000 0.535 175 Q N 0.971 120.766 119.800 -0.007 0.000 2.471 175 Q HA 0.209 4.550 4.340 0.000 0.000 0.223 175 Q C -2.050 173.945 176.000 -0.009 0.000 1.045 175 Q CA -1.598 54.201 55.803 -0.007 0.000 0.956 175 Q CB -0.172 28.561 28.738 -0.008 0.000 1.249 175 Q HN -0.060 nan 8.270 nan 0.000 0.549 176 P HA -0.055 nan 4.420 nan 0.000 0.261 176 P C -0.274 177.017 177.300 -0.015 0.000 1.173 176 P CA 0.456 63.550 63.100 -0.009 0.000 0.760 176 P CB 0.214 31.910 31.700 -0.007 0.000 0.783 177 G N 2.622 111.411 108.800 -0.018 0.000 2.442 177 G HA2 0.102 4.062 3.960 0.000 0.000 0.249 177 G HA3 0.102 4.062 3.960 0.000 0.000 0.249 177 G C 0.020 174.904 174.900 -0.027 0.000 1.263 177 G CA -0.340 44.743 45.100 -0.029 0.000 0.846 177 G HN 0.516 nan 8.290 nan 0.000 0.555 178 Q N -0.170 119.611 119.800 -0.032 0.000 2.135 178 Q HA 0.494 4.834 4.340 0.000 0.000 0.231 178 Q C 0.214 176.194 176.000 -0.033 0.000 0.817 178 Q CA -0.080 55.707 55.803 -0.026 0.000 1.073 178 Q CB 1.120 29.845 28.738 -0.022 0.000 1.176 178 Q HN 0.671 nan 8.270 nan 0.000 0.478 179 A N -1.024 121.768 122.820 -0.048 0.000 2.608 179 A HA 0.419 4.739 4.320 0.000 0.000 0.292 179 A C 0.467 178.000 177.584 -0.084 0.000 1.066 179 A CA -0.543 51.458 52.037 -0.060 0.000 0.676 179 A CB 0.808 19.765 19.000 -0.073 0.000 1.277 179 A HN 0.006 nan 8.150 nan 0.000 0.413 180 T N 1.103 115.608 114.554 -0.082 0.000 2.720 180 T HA -0.128 4.222 4.350 0.000 0.000 0.268 180 T C 2.165 176.730 174.700 -0.224 0.000 1.037 180 T CA 2.616 64.666 62.100 -0.082 0.000 1.144 180 T CB -0.378 68.486 68.868 -0.006 0.000 0.864 180 T HN 1.154 nan 8.240 nan 0.000 0.444 181 A N 1.366 123.899 122.820 -0.478 0.000 1.930 181 A HA -0.112 4.208 4.320 0.000 0.000 0.217 181 A C 2.210 179.535 177.584 -0.432 0.000 1.175 181 A CA 1.490 52.949 52.037 -0.962 0.000 0.627 181 A CB -0.442 17.903 19.000 -1.092 0.000 0.815 181 A HN 0.584 nan 8.150 nan 0.000 0.443 182 E N -0.259 119.794 120.200 -0.244 0.000 2.072 182 E HA -0.052 4.298 4.350 0.000 0.000 0.190 182 E C 2.348 178.898 176.600 -0.082 0.000 0.982 182 E CA 0.847 57.169 56.400 -0.131 0.000 0.803 182 E CB -0.260 29.385 29.700 -0.091 0.000 0.755 182 E HN 0.606 nan 8.360 nan 0.000 0.453 183 A N 1.015 123.792 122.820 -0.072 0.000 1.873 183 A HA -0.127 4.193 4.320 0.000 0.000 0.215 183 A C 2.500 180.078 177.584 -0.009 0.000 1.186 183 A CA 1.115 53.134 52.037 -0.030 0.000 0.616 183 A CB -0.631 18.358 19.000 -0.017 0.000 0.823 183 A HN 0.095 nan 8.150 nan 0.000 0.442 184 V N 0.242 120.153 119.914 -0.005 0.000 2.244 184 V HA -0.194 3.926 4.120 0.000 0.000 0.244 184 V C 2.592 178.723 176.094 0.061 0.000 1.042 184 V CA 2.080 64.414 62.300 0.057 0.000 1.006 184 V CB -0.765 31.153 31.823 0.158 0.000 0.641 184 V HN 0.504 nan 8.190 nan 0.000 0.446 185 E N 0.336 120.561 120.200 0.042 0.000 2.077 185 E HA -0.194 4.156 4.350 0.000 0.000 0.193 185 E C 2.382 178.998 176.600 0.027 0.000 0.989 185 E CA 1.279 57.711 56.400 0.054 0.000 0.800 185 E CB -0.289 29.431 29.700 0.034 0.000 0.746 185 E HN 0.570 nan 8.360 nan 0.000 0.452 186 R N -0.113 120.390 120.500 0.005 0.000 2.115 186 R HA 0.001 4.341 4.340 0.000 0.000 0.226 186 R C 2.470 178.778 176.300 0.013 0.000 1.100 186 R CA 0.939 57.042 56.100 0.005 0.000 0.980 186 R CB -0.407 29.889 30.300 -0.007 0.000 0.875 186 R HN 0.162 nan 8.270 nan 0.000 0.445 187 G N 0.864 109.673 108.800 0.015 0.000 2.433 187 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 187 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 187 G C 1.481 176.395 174.900 0.023 0.000 1.186 187 G CA 0.963 46.074 45.100 0.018 0.000 0.779 187 G HN 0.326 nan 8.290 nan 0.000 0.543 188 C N -0.095 119.222 119.300 0.029 0.000 2.413 188 C HA -0.001 4.459 4.460 0.000 0.000 0.276 188 C C 2.703 177.710 174.990 0.028 0.000 1.248 188 C CA 0.736 59.771 59.018 0.027 0.000 1.742 188 C CB -0.984 26.777 27.740 0.035 0.000 2.017 188 C HN 0.433 nan 8.230 nan 0.000 0.481 189 L N 0.360 121.601 121.223 0.030 0.000 2.093 189 L HA 0.106 4.446 4.340 0.000 0.000 0.208 189 L C 1.251 178.141 176.870 0.032 0.000 1.085 189 L CA 1.466 56.324 54.840 0.031 0.000 0.755 189 L CB -0.788 41.287 42.059 0.027 0.000 0.904 189 L HN 0.258 nan 8.230 nan 0.000 0.435 193 R N 0.254 120.806 120.500 0.085 0.000 2.120 193 R HA 0.053 4.393 4.340 0.000 0.000 0.234 193 R C 1.831 178.171 176.300 0.068 0.000 1.123 193 R CA 1.401 57.541 56.100 0.066 0.000 0.975 193 R CB -0.516 29.805 30.300 0.036 0.000 0.866 193 R HN 0.567 nan 8.270 nan 0.000 0.446 194 G N 0.445 109.293 108.800 0.081 0.000 2.394 194 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 194 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 194 G C 1.234 176.188 174.900 0.090 0.000 1.165 194 G CA 0.157 45.299 45.100 0.070 0.000 0.784 194 G HN 0.290 nan 8.290 nan 0.000 0.535 195 F N 1.245 121.190 119.950 -0.009 0.000 2.134 195 F HA -0.100 4.427 4.527 0.000 0.000 0.299 195 F C 2.617 178.410 175.800 -0.011 0.000 1.097 195 F CA 1.356 59.343 58.000 -0.023 0.000 1.264 195 F CB -0.038 38.952 39.000 -0.016 0.000 1.001 195 F HN -0.000 nan 8.300 nan 0.000 0.479 196 V N 1.001 120.923 119.914 0.014 0.000 2.407 196 V HA -0.286 3.834 4.120 0.000 0.000 0.248 196 V C 2.425 178.471 176.094 -0.079 0.000 1.055 196 V CA 2.168 64.431 62.300 -0.061 0.000 1.049 196 V CB -0.695 31.162 31.823 0.056 0.000 0.662 196 V HN 0.301 nan 8.190 nan 0.000 0.455 197 R N -0.445 120.032 120.500 -0.039 0.000 2.115 197 R HA -0.107 4.233 4.340 0.000 0.000 0.230 197 R C 2.329 178.619 176.300 -0.017 0.000 1.111 197 R CA 1.038 57.139 56.100 0.001 0.000 0.976 197 R CB -0.197 30.105 30.300 0.003 0.000 0.870 197 R HN 0.523 nan 8.270 nan 0.000 0.445 198 E N 0.570 120.696 120.200 -0.125 0.000 2.072 198 E HA -0.159 4.191 4.350 0.000 0.000 0.191 198 E C 2.081 178.535 176.600 -0.242 0.000 0.985 198 E CA 0.937 57.231 56.400 -0.177 0.000 0.801 198 E CB 0.028 29.585 29.700 -0.238 0.000 0.750 198 E HN 0.287 nan 8.360 nan 0.000 0.452 199 Q N -0.031 119.540 119.800 -0.382 0.000 2.084 199 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 199 Q C 2.111 178.053 176.000 -0.096 0.000 0.978 199 Q CA 1.175 56.789 55.803 -0.316 0.000 0.844 199 Q CB -0.697 27.808 28.738 -0.389 0.000 0.898 199 Q HN 0.445 nan 8.270 nan 0.000 0.426 200 Y N 1.057 121.279 120.300 -0.131 0.000 2.181 200 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 200 Y C 1.199 177.069 175.900 -0.051 0.000 1.146 200 Y CA 0.751 58.812 58.100 -0.065 0.000 1.164 200 Y CB -0.125 38.303 38.460 -0.054 0.000 0.982 200 Y HN 0.097 nan 8.280 nan 0.000 0.515 204 C N 0.684 119.802 119.300 -0.302 0.000 2.411 204 C HA -0.018 4.442 4.460 0.000 0.000 0.279 204 C C 2.514 177.423 174.990 -0.134 0.000 1.288 204 C CA 1.818 60.677 59.018 -0.266 0.000 1.764 204 C CB -0.722 26.798 27.740 -0.367 0.000 1.974 204 C HN 0.764 nan 8.230 nan 0.000 0.498 205 E N 0.836 120.969 120.200 -0.111 0.000 2.028 205 E HA -0.062 4.288 4.350 0.000 0.000 0.190 205 E C 1.967 178.546 176.600 -0.035 0.000 0.984 205 E CA 1.214 57.578 56.400 -0.060 0.000 0.800 205 E CB -0.201 29.470 29.700 -0.047 0.000 0.758 205 E HN 0.575 nan 8.360 nan 0.000 0.448 206 L N -0.399 120.809 121.223 -0.025 0.000 2.307 206 L HA 0.104 4.444 4.340 0.000 0.000 0.211 206 L C 1.904 178.774 176.870 0.001 0.000 1.099 206 L CA 0.368 55.206 54.840 -0.004 0.000 0.816 206 L CB -0.003 42.063 42.059 0.012 0.000 0.952 206 L HN 0.132 nan 8.230 nan 0.000 0.455 207 L N -0.912 120.307 121.223 -0.007 0.000 2.575 207 L HA 0.442 4.782 4.340 0.000 0.000 0.228 207 L C 0.744 177.613 176.870 -0.003 0.000 1.075 207 L CA 0.248 55.093 54.840 0.008 0.000 0.867 207 L CB 0.194 42.267 42.059 0.024 0.000 1.097 207 L HN 0.289 nan 8.230 nan 0.000 0.485 208 G N 0.305 109.087 108.800 -0.029 0.000 2.576 208 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 208 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 208 G C -2.678 172.192 174.900 -0.050 0.000 1.242 208 G CA -0.869 44.213 45.100 -0.029 0.000 0.819 208 G HN -0.156 nan 8.290 nan 0.000 0.655 209 P HA 0.076 nan 4.420 nan 0.000 0.234 209 P C 0.991 178.294 177.300 0.005 0.000 1.167 209 P CA 1.417 64.491 63.100 -0.043 0.000 0.763 209 P CB 0.255 31.948 31.700 -0.012 0.000 0.835 210 D N -0.860 119.543 120.400 0.006 0.000 2.349 210 D HA -0.057 4.583 4.640 0.000 0.000 0.215 210 D C 0.206 176.523 176.300 0.029 0.000 1.016 210 D CA -0.098 53.915 54.000 0.020 0.000 0.870 210 D CB -0.409 40.400 40.800 0.015 0.000 0.917 210 D HN 0.153 nan 8.370 nan 0.000 0.524 211 C N 0.908 120.226 119.300 0.030 0.000 2.665 211 C HA 0.265 4.726 4.460 0.000 0.000 0.416 211 C C 0.615 175.647 174.990 0.071 0.000 1.305 211 C CA -1.128 57.923 59.018 0.055 0.000 1.903 211 C CB 0.335 28.107 27.740 0.052 0.000 2.704 211 C HN 0.160 nan 8.230 nan 0.000 0.629 212 E N 1.863 122.120 120.200 0.096 0.000 2.331 212 E HA 0.516 4.866 4.350 0.000 0.000 0.272 212 E C -0.203 176.453 176.600 0.093 0.000 1.036 212 E CA -0.087 56.344 56.400 0.052 0.000 0.864 212 E CB 1.243 31.000 29.700 0.095 0.000 1.035 212 E HN 0.704 nan 8.360 nan 0.000 0.408 213 I N 2.726 123.259 120.570 -0.061 0.000 2.433 213 I HA 0.329 4.499 4.170 0.000 0.000 0.292 213 I C -0.512 175.502 176.117 -0.171 0.000 1.001 213 I CA -0.632 60.682 61.300 0.024 0.000 1.119 213 I CB 0.829 38.860 38.000 0.053 0.000 1.289 213 I HN 0.244 nan 8.210 nan 0.000 0.438 214 F N 6.242 126.222 119.950 0.050 0.000 2.507 214 F HA 0.588 5.115 4.527 0.000 0.000 0.325 214 F C -0.351 175.474 175.800 0.042 0.000 1.116 214 F CA -0.627 57.395 58.000 0.036 0.000 0.930 214 F CB 1.630 40.648 39.000 0.029 0.000 1.146 214 F HN 0.097 nan 8.300 nan 0.000 0.447 215 L N 2.823 124.147 121.223 0.169 0.000 2.365 215 L HA 0.708 5.048 4.340 0.000 0.000 0.273 215 L C -0.104 176.831 176.870 0.108 0.000 1.000 215 L CA -0.428 54.485 54.840 0.121 0.000 0.819 215 L CB 2.280 44.381 42.059 0.070 0.000 1.284 215 L HN 0.631 nan 8.230 nan 0.000 0.418 216 T N 0.868 115.477 114.554 0.091 0.000 2.804 216 T HA 0.842 5.192 4.350 0.000 0.000 0.290 216 T C -0.548 174.179 174.700 0.045 0.000 1.099 216 T CA 0.264 62.401 62.100 0.061 0.000 1.011 216 T CB 1.877 70.771 68.868 0.043 0.000 1.291 216 T HN 1.077 nan 8.240 nan 0.000 0.523 217 G N -0.522 108.294 108.800 0.025 0.000 2.692 217 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 217 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 217 G C 0.804 175.718 174.900 0.024 0.000 1.243 217 G CA 0.011 45.124 45.100 0.022 0.000 0.782 217 G HN 1.345 nan 8.290 nan 0.000 0.625 218 G N -0.720 108.092 108.800 0.019 0.000 2.448 218 G HA2 0.059 4.019 3.960 0.000 0.000 0.219 218 G HA3 0.059 4.019 3.960 0.000 0.000 0.219 218 G C 0.888 175.801 174.900 0.022 0.000 1.127 218 G CA 1.589 46.700 45.100 0.019 0.000 0.766 218 G HN 0.701 nan 8.290 nan 0.000 0.552 219 D N 0.203 120.618 120.400 0.026 0.000 2.358 219 D HA 0.355 4.995 4.640 0.000 0.000 0.224 219 D C 2.191 178.511 176.300 0.034 0.000 1.123 219 D CA 0.398 54.415 54.000 0.029 0.000 0.833 219 D CB 0.447 41.264 40.800 0.030 0.000 0.946 219 D HN 0.244 nan 8.370 nan 0.000 0.505 220 A N 0.391 123.231 122.820 0.034 0.000 1.972 220 A HA -0.194 4.127 4.320 0.000 0.000 0.219 220 A C 2.092 179.691 177.584 0.026 0.000 1.169 220 A CA 1.188 53.247 52.037 0.037 0.000 0.635 220 A CB -0.144 18.878 19.000 0.037 0.000 0.810 220 A HN 0.065 nan 8.150 nan 0.000 0.446 221 E N 0.187 120.398 120.200 0.020 0.000 2.153 221 E HA -0.104 4.246 4.350 0.000 0.000 0.194 221 E C 1.714 178.321 176.600 0.012 0.000 0.988 221 E CA 0.862 57.270 56.400 0.012 0.000 0.811 221 E CB -0.400 29.306 29.700 0.010 0.000 0.746 221 E HN 0.658 nan 8.360 nan 0.000 0.466 222 L N -0.541 120.694 121.223 0.019 0.000 2.362 222 L HA -0.086 4.254 4.340 0.000 0.000 0.219 222 L C 1.875 178.756 176.870 0.019 0.000 1.134 222 L CA 0.939 55.790 54.840 0.020 0.000 0.807 222 L CB -0.206 41.868 42.059 0.026 0.000 0.927 222 L HN 0.179 nan 8.230 nan 0.000 0.447 223 V N -3.790 116.137 119.914 0.021 0.000 3.451 223 V HA 0.082 4.202 4.120 0.000 0.000 0.288 223 V C 2.256 178.350 176.094 0.001 0.000 1.502 223 V CA 0.033 62.344 62.300 0.019 0.000 1.026 223 V CB 0.004 31.852 31.823 0.042 0.000 0.840 223 V HN 0.391 nan 8.190 nan 0.000 0.437 224 R N 2.650 123.149 120.500 -0.002 0.000 2.159 224 R HA -0.176 4.164 4.340 0.000 0.000 0.237 224 R C 1.699 177.978 176.300 -0.035 0.000 1.131 224 R CA 2.079 58.169 56.100 -0.017 0.000 0.982 224 R CB -1.136 29.157 30.300 -0.013 0.000 0.868 224 R HN 0.701 nan 8.270 nan 0.000 0.453 225 D N 1.433 121.815 120.400 -0.030 0.000 2.263 225 D HA -0.202 4.438 4.640 0.000 0.000 0.208 225 D C 0.981 177.246 176.300 -0.059 0.000 0.971 225 D CA 1.087 55.064 54.000 -0.039 0.000 0.867 225 D CB -0.183 40.600 40.800 -0.028 0.000 0.929 225 D HN 0.572 nan 8.370 nan 0.000 0.492 226 E N -0.008 120.154 120.200 -0.063 0.000 2.274 226 E HA 0.052 4.402 4.350 0.000 0.000 0.194 226 E C 0.539 177.042 176.600 -0.161 0.000 0.996 226 E CA 0.408 56.750 56.400 -0.096 0.000 0.840 226 E CB 0.214 29.867 29.700 -0.077 0.000 0.772 226 E HN 0.377 nan 8.360 nan 0.000 0.491 227 L N 0.168 121.308 121.223 -0.138 0.000 2.488 227 L HA 0.371 4.711 4.340 0.000 0.000 0.250 227 L C 0.903 177.703 176.870 -0.116 0.000 1.280 227 L CA -0.519 54.216 54.840 -0.175 0.000 0.929 227 L CB 1.193 43.161 42.059 -0.152 0.000 1.200 227 L HN -0.038 nan 8.230 nan 0.000 0.495 228 A N 1.364 124.120 122.820 -0.107 0.000 1.971 228 A HA -0.199 4.121 4.320 0.000 0.000 0.222 228 A C 2.073 179.613 177.584 -0.074 0.000 1.182 228 A CA 2.367 54.358 52.037 -0.078 0.000 0.649 228 A CB -0.536 18.423 19.000 -0.069 0.000 0.818 228 A HN 0.735 nan 8.150 nan 0.000 0.458 229 G N -1.153 107.598 108.800 -0.080 0.000 2.920 229 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 229 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 229 G C 0.682 175.522 174.900 -0.099 0.000 1.159 229 G CA 0.607 45.661 45.100 -0.076 0.000 0.784 229 G HN 0.877 nan 8.290 nan 0.000 0.535 230 A N 0.479 123.241 122.820 -0.096 0.000 2.520 230 A HA 0.479 4.799 4.320 0.000 0.000 0.235 230 A C 0.404 177.901 177.584 -0.143 0.000 1.065 230 A CA -0.072 51.898 52.037 -0.112 0.000 0.764 230 A CB 0.188 19.148 19.000 -0.067 0.000 1.002 230 A HN 0.407 nan 8.150 nan 0.000 0.502 231 R N 1.677 122.037 120.500 -0.233 0.000 2.215 231 R HA 0.420 4.760 4.340 0.000 0.000 0.337 231 R C -0.846 175.398 176.300 -0.094 0.000 1.010 231 R CA -0.451 55.510 56.100 -0.233 0.000 0.871 231 R CB 0.638 30.633 30.300 -0.508 0.000 1.134 231 R HN 0.602 nan 8.270 nan 0.000 0.477 235 D N 0.049 120.499 120.400 0.083 0.000 2.427 235 D HA 0.158 4.798 4.640 0.000 0.000 0.224 235 D C 1.582 177.927 176.300 0.075 0.000 1.157 235 D CA -0.058 54.031 54.000 0.149 0.000 0.828 235 D CB 0.189 41.134 40.800 0.242 0.000 0.974 235 D HN 0.161 nan 8.370 nan 0.000 0.498 236 L N 0.270 121.503 121.223 0.016 0.000 2.021 236 L HA -0.215 4.125 4.340 0.000 0.000 0.215 236 L C 2.201 179.013 176.870 -0.096 0.000 1.074 236 L CA 1.341 56.170 54.840 -0.019 0.000 0.760 236 L CB -0.186 41.862 42.059 -0.017 0.000 0.889 236 L HN 0.046 nan 8.230 nan 0.000 0.433 237 V N -0.536 119.259 119.914 -0.197 0.000 2.469 237 V HA -0.323 3.798 4.120 0.000 0.000 0.251 237 V C 2.188 178.122 176.094 -0.266 0.000 1.064 237 V CA 1.850 63.975 62.300 -0.292 0.000 1.066 237 V CB -0.442 31.126 31.823 -0.426 0.000 0.667 237 V HN 0.338 nan 8.190 nan 0.000 0.461 238 F N -0.542 119.383 119.950 -0.042 0.000 2.407 238 F HA 0.011 4.538 4.527 0.000 0.000 0.299 238 F C 2.229 177.995 175.800 -0.057 0.000 1.097 238 F CA 1.222 59.197 58.000 -0.041 0.000 1.422 238 F CB -0.814 38.167 39.000 -0.031 0.000 1.067 238 F HN 0.024 nan 8.300 nan 0.000 0.539 239 V N -0.247 119.718 119.914 0.085 0.000 2.358 239 V HA -0.193 3.927 4.120 0.000 0.000 0.246 239 V C 2.631 178.686 176.094 -0.066 0.000 1.047 239 V CA 2.013 64.322 62.300 0.015 0.000 1.035 239 V CB -1.363 30.462 31.823 0.003 0.000 0.658 239 V HN 0.427 nan 8.190 nan 0.000 0.452 240 G N -0.438 108.297 108.800 -0.108 0.000 2.421 240 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 240 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 240 G C 1.541 176.364 174.900 -0.129 0.000 1.143 240 G CA 0.775 45.766 45.100 -0.182 0.000 0.784 240 G HN 0.426 nan 8.290 nan 0.000 0.541 241 L N 1.416 122.613 121.223 -0.043 0.000 2.083 241 L HA 0.170 4.510 4.340 0.000 0.000 0.209 241 L C 2.958 179.829 176.870 0.002 0.000 1.083 241 L CA 1.960 56.808 54.840 0.013 0.000 0.752 241 L CB -0.608 41.528 42.059 0.129 0.000 0.899 241 L HN 0.214 nan 8.230 nan 0.000 0.433 242 A N -0.941 121.875 122.820 -0.006 0.000 1.969 242 A HA -0.111 4.209 4.320 0.000 0.000 0.218 242 A C 2.233 179.776 177.584 -0.069 0.000 1.169 242 A CA 1.679 53.699 52.037 -0.027 0.000 0.635 242 A CB -0.680 18.304 19.000 -0.027 0.000 0.810 242 A HN 0.495 nan 8.150 nan 0.000 0.445 243 L N -1.183 119.968 121.223 -0.121 0.000 2.131 243 L HA -0.077 4.264 4.340 0.000 0.000 0.206 243 L C 2.981 179.791 176.870 -0.101 0.000 1.087 243 L CA 0.903 55.646 54.840 -0.162 0.000 0.767 243 L CB -0.362 41.533 42.059 -0.273 0.000 0.917 243 L HN 0.408 nan 8.230 nan 0.000 0.441 244 A N -1.463 121.309 122.820 -0.080 0.000 1.970 244 A HA -0.073 4.247 4.320 0.000 0.000 0.216 244 A C 1.151 178.735 177.584 -0.000 0.000 1.170 244 A CA 0.714 52.735 52.037 -0.026 0.000 0.645 244 A CB -0.383 18.612 19.000 -0.008 0.000 0.816 244 A HN 0.518 nan 8.150 nan 0.000 0.447 245 C N 1.317 120.614 119.300 -0.005 0.000 3.335 245 C HA 0.381 4.841 4.460 0.000 0.000 0.217 245 C C -2.656 172.332 174.990 -0.004 0.000 1.330 245 C CA -1.685 57.336 59.018 0.006 0.000 1.470 245 C CB 0.171 27.922 27.740 0.020 0.000 1.806 245 C HN 0.399 nan 8.230 nan 0.000 0.468 246 P HA 0.386 nan 4.420 nan 0.000 0.268 246 P C -0.449 176.845 177.300 -0.009 0.000 1.205 246 P CA 0.743 63.833 63.100 -0.016 0.000 0.771 246 P CB 1.432 33.121 31.700 -0.018 0.000 0.858 247 I N 0.000 120.564 120.570 -0.011 0.000 2.984 247 I HA 0.000 4.170 4.170 0.000 0.000 0.288 247 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 247 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494