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 2bck_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFST SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DEETGKVKAH SQTDRENLRI ALRYYNQSEA GSHTLQMMFG DATA SEQUENCE cDVGSDGRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HVAEQQRAYL EGTcVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPGSGG GLNDIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.749 174.900 -0.252 0.000 0.946 1 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 2 S N 1.311 116.861 115.700 -0.251 0.000 2.641 2 S HA 0.750 5.220 4.470 -0.000 0.000 0.261 2 S C -0.044 174.298 174.600 -0.429 0.000 1.257 2 S CA -0.473 57.599 58.200 -0.214 0.000 0.983 2 S CB 0.852 63.986 63.200 -0.109 0.000 0.990 2 S HN 0.655 nan 8.310 nan 0.000 0.572 3 H N -0.499 118.579 119.070 0.014 0.000 3.008 3 H HA 0.602 5.158 4.556 -0.000 0.000 0.354 3 H C -0.882 174.476 175.328 0.050 0.000 1.252 3 H CA -0.594 55.475 56.048 0.036 0.000 1.117 3 H CB 1.824 31.607 29.762 0.035 0.000 1.857 3 H HN 0.716 nan 8.280 nan 0.000 0.547 4 S N 0.849 116.686 115.700 0.227 0.000 2.556 4 S HA 0.627 5.097 4.470 -0.000 0.000 0.271 4 S C -0.897 173.819 174.600 0.193 0.000 1.135 4 S CA -0.943 57.366 58.200 0.181 0.000 0.858 4 S CB 2.755 66.042 63.200 0.146 0.000 1.114 4 S HN 0.596 nan 8.310 nan 0.000 0.468 5 M N 2.295 122.008 119.600 0.189 0.000 2.327 5 M HA 0.672 5.152 4.480 -0.000 0.000 0.298 5 M C -1.802 174.568 176.300 0.117 0.000 1.065 5 M CA -0.350 55.062 55.300 0.188 0.000 0.916 5 M CB 1.573 34.318 32.600 0.242 0.000 1.630 5 M HN 0.820 nan 8.290 nan 0.000 0.442 6 R N 3.483 123.963 120.500 -0.033 0.000 2.651 6 R HA 0.469 4.808 4.340 -0.000 0.000 0.278 6 R C -2.142 173.788 176.300 -0.616 0.000 1.010 6 R CA -0.609 55.289 56.100 -0.337 0.000 0.896 6 R CB 1.654 31.617 30.300 -0.561 0.000 1.211 6 R HN 0.733 nan 8.270 nan 0.000 0.456 7 Y N 1.321 121.155 120.300 -0.777 0.000 2.364 7 Y HA 0.514 5.064 4.550 -0.000 0.000 0.340 7 Y C -0.378 175.036 175.900 -0.809 0.000 0.975 7 Y CA -0.587 57.086 58.100 -0.711 0.000 1.089 7 Y CB 1.596 39.518 38.460 -0.896 0.000 1.192 7 Y HN 0.370 nan 8.280 nan 0.000 0.454 8 F N 1.756 121.705 119.950 -0.001 0.000 2.467 8 F HA 0.592 5.118 4.527 -0.000 0.000 0.336 8 F C -0.075 175.690 175.800 -0.057 0.000 1.123 8 F CA -0.837 57.148 58.000 -0.025 0.000 0.964 8 F CB 1.933 40.930 39.000 -0.004 0.000 1.136 8 F HN 0.348 nan 8.300 nan 0.000 0.447 9 S N 1.046 116.785 115.700 0.064 0.000 2.513 9 S HA 0.870 5.339 4.470 -0.000 0.000 0.299 9 S C -0.795 173.698 174.600 -0.178 0.000 1.087 9 S CA -0.630 57.444 58.200 -0.209 0.000 1.012 9 S CB 1.958 64.955 63.200 -0.338 0.000 1.044 9 S HN 0.488 nan 8.310 nan 0.000 0.485 10 T N 1.833 116.180 114.554 -0.345 0.000 2.928 10 T HA 0.623 4.973 4.350 -0.000 0.000 0.296 10 T C -1.018 173.585 174.700 -0.162 0.000 1.000 10 T CA -0.550 61.454 62.100 -0.161 0.000 0.989 10 T CB 1.630 70.435 68.868 -0.106 0.000 1.005 10 T HN 0.685 nan 8.240 nan 0.000 0.442 11 S N 2.613 118.333 115.700 0.034 0.000 2.552 11 S HA 0.739 5.209 4.470 -0.000 0.000 0.314 11 S C -0.884 173.787 174.600 0.119 0.000 1.099 11 S CA -0.489 57.802 58.200 0.151 0.000 1.070 11 S CB 0.552 63.931 63.200 0.299 0.000 0.998 11 S HN 0.493 nan 8.310 nan 0.000 0.474 12 V N 4.619 124.592 119.914 0.098 0.000 2.588 12 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 12 V C 0.178 176.321 176.094 0.081 0.000 1.042 12 V CA -0.911 61.433 62.300 0.072 0.000 0.877 12 V CB 1.970 33.811 31.823 0.030 0.000 0.996 12 V HN 0.973 nan 8.190 nan 0.000 0.425 13 S N 4.670 120.424 115.700 0.089 0.000 2.601 13 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 13 S C -0.104 174.532 174.600 0.060 0.000 1.305 13 S CA -0.729 57.524 58.200 0.090 0.000 1.022 13 S CB 0.903 64.179 63.200 0.126 0.000 0.940 13 S HN 0.693 nan 8.310 nan 0.000 0.525 14 R N 1.642 122.174 120.500 0.054 0.000 2.564 14 R HA 0.319 4.659 4.340 -0.000 0.000 0.282 14 R C -2.809 173.514 176.300 0.038 0.000 1.573 14 R CA -1.902 54.219 56.100 0.036 0.000 1.588 14 R CB 0.941 31.259 30.300 0.030 0.000 1.154 14 R HN 0.552 nan 8.270 nan 0.000 0.606 15 P HA -0.113 nan 4.420 nan 0.000 0.259 15 P C 0.701 178.019 177.300 0.030 0.000 1.163 15 P CA 1.113 64.238 63.100 0.042 0.000 0.760 15 P CB 0.524 32.250 31.700 0.043 0.000 0.762 16 G N 3.504 112.321 108.800 0.029 0.000 2.273 16 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 16 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 16 G C 0.382 175.294 174.900 0.019 0.000 1.047 16 G CA -0.048 45.066 45.100 0.022 0.000 0.869 16 G HN 0.677 nan 8.290 nan 0.000 0.502 17 R N -0.863 119.651 120.500 0.022 0.000 2.522 17 R HA 0.459 4.799 4.340 -0.000 0.000 0.373 17 R C 1.046 177.360 176.300 0.023 0.000 1.062 17 R CA 0.108 56.219 56.100 0.019 0.000 1.167 17 R CB 0.395 30.705 30.300 0.016 0.000 1.378 17 R HN 1.614 nan 8.270 nan 0.000 0.662 18 G N 1.194 110.008 108.800 0.024 0.000 2.752 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 18 G C -0.395 174.527 174.900 0.035 0.000 1.367 18 G CA -0.732 44.384 45.100 0.027 0.000 0.879 18 G HN 0.229 nan 8.290 nan 0.000 0.563 19 E N 1.621 121.844 120.200 0.038 0.000 2.437 19 E HA 0.214 4.563 4.350 -0.000 0.000 0.263 19 E C -1.440 175.197 176.600 0.062 0.000 1.030 19 E CA -0.449 55.981 56.400 0.049 0.000 0.934 19 E CB 0.145 29.875 29.700 0.049 0.000 0.943 19 E HN 0.454 nan 8.360 nan 0.000 0.444 20 P HA 0.081 nan 4.420 nan 0.000 0.273 20 P C -0.280 177.089 177.300 0.114 0.000 1.250 20 P CA -0.143 63.013 63.100 0.093 0.000 0.793 20 P CB 0.662 32.429 31.700 0.112 0.000 1.011 21 R N 0.986 121.552 120.500 0.110 0.000 2.265 21 R HA 0.418 4.758 4.340 -0.000 0.000 0.319 21 R C -1.060 175.349 176.300 0.181 0.000 1.006 21 R CA -0.596 55.576 56.100 0.120 0.000 0.880 21 R CB 0.076 30.411 30.300 0.060 0.000 1.077 21 R HN 0.406 nan 8.270 nan 0.000 0.454 22 F N 6.147 126.135 119.950 0.062 0.000 2.469 22 F HA 0.521 5.047 4.527 -0.000 0.000 0.332 22 F C -0.950 174.901 175.800 0.085 0.000 1.103 22 F CA -0.875 57.173 58.000 0.080 0.000 0.979 22 F CB 1.026 40.099 39.000 0.122 0.000 1.137 22 F HN 0.280 nan 8.300 nan 0.000 0.463 23 I N 5.854 126.097 120.570 -0.544 0.000 2.497 23 I HA 0.436 4.606 4.170 -0.000 0.000 0.284 23 I C -0.733 175.096 176.117 -0.479 0.000 1.060 23 I CA -0.633 60.472 61.300 -0.325 0.000 1.071 23 I CB 1.007 38.904 38.000 -0.171 0.000 1.216 23 I HN 0.722 nan 8.210 nan 0.000 0.442 24 A N 6.450 129.132 122.820 -0.231 0.000 2.350 24 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 24 A C -0.927 176.693 177.584 0.060 0.000 1.118 24 A CA -0.524 51.457 52.037 -0.092 0.000 0.783 24 A CB 1.832 20.897 19.000 0.109 0.000 1.236 24 A HN 0.380 nan 8.150 nan 0.000 0.457 25 V N 1.010 120.981 119.914 0.096 0.000 2.760 25 V HA 0.730 4.849 4.120 -0.000 0.000 0.309 25 V C 0.480 176.575 176.094 0.002 0.000 1.077 25 V CA -0.225 62.094 62.300 0.032 0.000 0.910 25 V CB 2.236 34.095 31.823 0.059 0.000 1.008 25 V HN 1.262 nan 8.190 nan 0.000 0.424 26 G N 2.364 110.944 108.800 -0.365 0.000 2.416 26 G HA2 0.668 4.628 3.960 -0.000 0.000 0.324 26 G HA3 0.668 4.628 3.960 -0.000 0.000 0.324 26 G C -1.673 172.833 174.900 -0.656 0.000 1.194 26 G CA -0.254 44.396 45.100 -0.750 0.000 0.922 26 G HN 0.447 nan 8.290 nan 0.000 0.467 27 Y N 0.555 120.787 120.300 -0.113 0.000 2.509 27 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 27 Y C -0.042 176.063 175.900 0.342 0.000 1.038 27 Y CA -0.827 57.405 58.100 0.220 0.000 1.089 27 Y CB 2.994 41.608 38.460 0.257 0.000 1.241 27 Y HN 0.333 nan 8.280 nan 0.000 0.468 28 V N 3.359 123.591 119.914 0.531 0.000 2.398 28 V HA 0.282 4.401 4.120 -0.000 0.000 0.282 28 V C -0.512 175.804 176.094 0.368 0.000 1.014 28 V CA -0.864 61.639 62.300 0.339 0.000 0.838 28 V CB 0.589 32.524 31.823 0.186 0.000 1.018 28 V HN 0.973 nan 8.190 nan 0.000 0.432 29 D N 2.996 123.585 120.400 0.315 0.000 3.798 29 D HA -0.209 4.430 4.640 -0.000 0.000 0.150 29 D C 0.429 176.919 176.300 0.317 0.000 0.953 29 D CA 1.659 55.829 54.000 0.283 0.000 1.089 29 D CB -0.268 40.729 40.800 0.328 0.000 0.535 29 D HN 0.658 nan 8.370 nan 0.000 0.563 30 D N 0.885 121.494 120.400 0.348 0.000 2.561 30 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 30 D C -0.379 176.319 176.300 0.663 0.000 1.198 30 D CA 0.464 54.709 54.000 0.409 0.000 0.826 30 D CB -0.002 40.930 40.800 0.220 0.000 0.992 30 D HN 0.060 nan 8.370 nan 0.000 0.490 31 T N 0.466 115.399 114.554 0.632 0.000 2.890 31 T HA 0.180 4.529 4.350 -0.000 0.000 0.295 31 T C -0.171 174.749 174.700 0.366 0.000 0.993 31 T CA -0.686 61.714 62.100 0.500 0.000 0.979 31 T CB 2.478 71.612 68.868 0.443 0.000 0.967 31 T HN -0.019 nan 8.240 nan 0.000 0.441 32 Q N 2.722 122.553 119.800 0.051 0.000 2.304 32 Q HA 0.350 4.690 4.340 -0.000 0.000 0.260 32 Q C -0.167 175.751 176.000 -0.136 0.000 0.965 32 Q CA -0.294 55.263 55.803 -0.410 0.000 0.898 32 Q CB 0.324 28.655 28.738 -0.678 0.000 1.196 32 Q HN 0.822 nan 8.270 nan 0.000 0.402 33 F N 2.866 122.639 119.950 -0.295 0.000 2.778 33 F HA 0.328 4.855 4.527 -0.000 0.000 0.314 33 F C -0.380 175.291 175.800 -0.214 0.000 1.073 33 F CA -0.234 57.549 58.000 -0.361 0.000 1.218 33 F CB 0.311 38.997 39.000 -0.524 0.000 1.037 33 F HN 0.240 nan 8.300 nan 0.000 0.594 34 V N 0.196 119.662 119.914 -0.747 0.000 3.202 34 V HA 0.950 5.070 4.120 -0.000 0.000 0.306 34 V C -1.234 174.711 176.094 -0.249 0.000 1.283 34 V CA -1.123 60.966 62.300 -0.352 0.000 1.065 34 V CB 1.900 33.579 31.823 -0.240 0.000 1.079 34 V HN 0.645 nan 8.190 nan 0.000 0.448 35 R N 0.528 121.008 120.500 -0.034 0.000 2.739 35 R HA 0.742 5.082 4.340 -0.000 0.000 0.266 35 R C -2.172 174.224 176.300 0.159 0.000 1.044 35 R CA -0.468 55.646 56.100 0.024 0.000 0.885 35 R CB 0.674 30.939 30.300 -0.058 0.000 1.260 35 R HN 1.180 nan 8.270 nan 0.000 0.477 36 F N 1.274 121.253 119.950 0.048 0.000 2.588 36 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 36 F C -1.498 174.355 175.800 0.088 0.000 1.082 36 F CA -0.564 57.493 58.000 0.095 0.000 0.929 36 F CB 2.527 41.636 39.000 0.182 0.000 1.254 36 F HN 0.743 nan 8.300 nan 0.000 0.455 37 D N 2.166 122.104 120.400 -0.770 0.000 2.478 37 D HA 0.156 4.796 4.640 -0.000 0.000 0.240 37 D C 0.529 176.517 176.300 -0.520 0.000 1.364 37 D CA 0.190 53.953 54.000 -0.396 0.000 0.987 37 D CB 1.782 42.436 40.800 -0.243 0.000 1.328 37 D HN 0.549 nan 8.370 nan 0.000 0.584 38 S N 2.824 118.459 115.700 -0.109 0.000 2.400 38 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 38 S C 1.118 175.689 174.600 -0.049 0.000 1.049 38 S CA 1.410 59.635 58.200 0.042 0.000 1.039 38 S CB -0.053 63.283 63.200 0.227 0.000 0.856 38 S HN 0.449 nan 8.310 nan 0.000 0.465 39 D N 2.613 122.976 120.400 -0.062 0.000 2.137 39 D HA 0.312 4.952 4.640 -0.000 0.000 0.202 39 D C 1.163 177.408 176.300 -0.091 0.000 0.970 39 D CA 1.029 54.996 54.000 -0.054 0.000 0.837 39 D CB -0.982 39.797 40.800 -0.035 0.000 0.981 39 D HN 0.658 nan 8.370 nan 0.000 0.475 40 A N 0.740 123.475 122.820 -0.142 0.000 2.616 40 A HA 0.172 4.492 4.320 -0.000 0.000 0.234 40 A C 1.570 179.082 177.584 -0.121 0.000 1.024 40 A CA 0.759 52.711 52.037 -0.143 0.000 0.758 40 A CB 0.156 19.038 19.000 -0.198 0.000 0.939 40 A HN 0.222 nan 8.150 nan 0.000 0.510 41 A N 2.351 125.121 122.820 -0.084 0.000 2.070 41 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 41 A C 2.404 179.956 177.584 -0.054 0.000 1.159 41 A CA 2.078 54.081 52.037 -0.058 0.000 0.656 41 A CB -0.850 18.123 19.000 -0.044 0.000 0.800 41 A HN 1.776 nan 8.150 nan 0.000 0.453 42 S N -1.824 113.832 115.700 -0.073 0.000 2.368 42 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 42 S C 1.043 175.629 174.600 -0.024 0.000 1.029 42 S CA 1.293 59.461 58.200 -0.053 0.000 0.988 42 S CB -0.251 62.905 63.200 -0.073 0.000 0.838 42 S HN 0.695 nan 8.310 nan 0.000 0.462 43 Q N 0.661 120.424 119.800 -0.063 0.000 2.481 43 Q HA -0.130 4.210 4.340 -0.000 0.000 0.283 43 Q C -0.659 175.485 176.000 0.240 0.000 1.292 43 Q CA 0.737 56.556 55.803 0.027 0.000 0.819 43 Q CB -1.684 27.103 28.738 0.081 0.000 1.202 43 Q HN 0.787 nan 8.270 nan 0.000 0.446 44 R N -0.516 120.096 120.500 0.187 0.000 2.707 44 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 44 R C -0.636 175.887 176.300 0.372 0.000 1.011 44 R CA -1.242 55.046 56.100 0.314 0.000 0.893 44 R CB 0.878 31.253 30.300 0.125 0.000 1.233 44 R HN 0.274 nan 8.270 nan 0.000 0.464 45 M N 2.008 121.871 119.600 0.438 0.000 2.238 45 M HA 0.081 4.561 4.480 -0.000 0.000 0.350 45 M C -0.662 175.761 176.300 0.205 0.000 1.321 45 M CA 1.195 56.750 55.300 0.425 0.000 1.097 45 M CB 0.288 33.149 32.600 0.435 0.000 1.713 45 M HN 0.402 nan 8.290 nan 0.000 0.455 46 E N 6.349 126.613 120.200 0.107 0.000 2.277 46 E HA 0.574 4.924 4.350 -0.000 0.000 0.266 46 E C -2.574 174.001 176.600 -0.042 0.000 0.901 46 E CA -2.140 54.186 56.400 -0.124 0.000 0.782 46 E CB 1.453 31.076 29.700 -0.127 0.000 1.228 46 E HN 0.461 nan 8.360 nan 0.000 0.424 47 P HA 0.259 nan 4.420 nan 0.000 0.288 47 P C -0.300 176.953 177.300 -0.077 0.000 1.267 47 P CA -0.471 62.646 63.100 0.028 0.000 0.815 47 P CB 1.334 33.056 31.700 0.037 0.000 0.989 48 R N 0.798 121.234 120.500 -0.107 0.000 2.453 48 R HA 0.391 4.731 4.340 -0.000 0.000 0.233 48 R C 0.500 176.696 176.300 -0.173 0.000 0.895 48 R CA -0.059 55.955 56.100 -0.142 0.000 1.028 48 R CB 0.031 30.230 30.300 -0.168 0.000 1.255 48 R HN 0.517 nan 8.270 nan 0.000 0.571 49 A N 1.949 124.604 122.820 -0.274 0.000 2.337 49 A HA 0.605 4.925 4.320 -0.000 0.000 0.329 49 A C -1.983 175.318 177.584 -0.471 0.000 1.146 49 A CA -1.469 50.310 52.037 -0.430 0.000 0.800 49 A CB 1.470 20.009 19.000 -0.768 0.000 1.220 49 A HN -0.169 nan 8.150 nan 0.000 0.472 50 P HA -0.128 nan 4.420 nan 0.000 0.218 50 P C 1.278 178.523 177.300 -0.091 0.000 1.149 50 P CA 1.296 64.313 63.100 -0.138 0.000 0.817 50 P CB -0.021 31.665 31.700 -0.023 0.000 0.785 51 W N -1.312 120.003 121.300 0.025 0.000 2.699 51 W HA 0.101 4.761 4.660 -0.000 0.000 0.249 51 W C 1.132 177.660 176.519 0.015 0.000 1.280 51 W CA -0.047 57.303 57.345 0.010 0.000 1.345 51 W CB -1.186 28.262 29.460 -0.019 0.000 1.128 51 W HN -0.076 nan 8.180 nan 0.000 0.642 52 I N 1.775 122.188 120.570 -0.261 0.000 3.030 52 I HA -0.041 4.129 4.170 -0.000 0.000 0.270 52 I C 2.173 178.361 176.117 0.119 0.000 1.211 52 I CA 0.937 62.172 61.300 -0.110 0.000 1.479 52 I CB -0.328 37.495 38.000 -0.294 0.000 1.105 52 I HN -0.131 nan 8.210 nan 0.000 0.447 53 E N 0.416 120.691 120.200 0.125 0.000 2.267 53 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 53 E C 1.804 178.544 176.600 0.233 0.000 0.998 53 E CA 1.249 57.783 56.400 0.224 0.000 0.830 53 E CB -0.202 29.552 29.700 0.090 0.000 0.751 53 E HN 0.717 nan 8.360 nan 0.000 0.491 54 Q N 0.998 120.890 119.800 0.153 0.000 2.437 54 Q HA -0.046 4.293 4.340 -0.000 0.000 0.210 54 Q C 0.198 176.253 176.000 0.092 0.000 0.972 54 Q CA 0.529 56.402 55.803 0.116 0.000 0.903 54 Q CB 0.019 28.812 28.738 0.091 0.000 0.967 54 Q HN 0.064 nan 8.270 nan 0.000 0.486 55 E N 1.734 121.964 120.200 0.050 0.000 2.415 55 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 55 E C 0.156 176.819 176.600 0.106 0.000 1.038 55 E CA 0.559 56.874 56.400 -0.142 0.000 0.921 55 E CB 0.711 29.961 29.700 -0.750 0.000 0.950 55 E HN 0.368 nan 8.360 nan 0.000 0.438 56 G N 2.174 111.011 108.800 0.062 0.000 2.504 56 G HA2 0.234 4.193 3.960 -0.000 0.000 0.288 56 G HA3 0.234 4.193 3.960 -0.000 0.000 0.288 56 G C -1.680 173.391 174.900 0.286 0.000 1.182 56 G CA -1.160 44.047 45.100 0.179 0.000 0.894 56 G HN 0.265 nan 8.290 nan 0.000 0.521 57 P HA -0.116 nan 4.420 nan 0.000 0.218 57 P C 1.348 178.802 177.300 0.257 0.000 1.146 57 P CA 1.254 64.550 63.100 0.327 0.000 0.813 57 P CB 0.298 32.118 31.700 0.199 0.000 0.778 58 E N -1.716 118.591 120.200 0.179 0.000 2.046 58 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 58 E C 2.022 178.692 176.600 0.116 0.000 0.982 58 E CA 0.856 57.332 56.400 0.127 0.000 0.800 58 E CB -0.737 29.021 29.700 0.096 0.000 0.756 58 E HN 0.297 nan 8.360 nan 0.000 0.449 59 Y N 0.213 120.484 120.300 -0.049 0.000 2.165 59 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 59 Y C 1.672 177.484 175.900 -0.147 0.000 1.155 59 Y CA 1.711 59.714 58.100 -0.162 0.000 1.164 59 Y CB -0.357 37.893 38.460 -0.351 0.000 0.978 59 Y HN 0.074 nan 8.280 nan 0.000 0.513 60 W N 0.758 122.176 121.300 0.197 0.000 2.379 60 W HA -0.157 4.503 4.660 -0.000 0.000 0.307 60 W C 2.241 178.766 176.519 0.010 0.000 1.200 60 W CA 1.015 58.418 57.345 0.096 0.000 1.297 60 W CB -0.511 29.048 29.460 0.165 0.000 1.140 60 W HN 0.009 nan 8.180 nan 0.000 0.507 61 D N 0.285 120.829 120.400 0.240 0.000 2.149 61 D HA -0.181 4.458 4.640 -0.000 0.000 0.198 61 D C 1.753 178.081 176.300 0.046 0.000 0.990 61 D CA 1.583 55.661 54.000 0.131 0.000 0.839 61 D CB -0.488 40.377 40.800 0.108 0.000 0.948 61 D HN 0.344 nan 8.370 nan 0.000 0.460 62 E N 0.283 120.478 120.200 -0.008 0.000 2.047 62 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 62 E C 2.007 178.542 176.600 -0.108 0.000 0.987 62 E CA 0.658 57.020 56.400 -0.063 0.000 0.799 62 E CB 0.102 29.756 29.700 -0.078 0.000 0.752 62 E HN 0.227 nan 8.360 nan 0.000 0.449 63 E N 0.341 120.425 120.200 -0.193 0.000 2.106 63 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 63 E C 2.228 178.789 176.600 -0.065 0.000 0.984 63 E CA 1.043 57.343 56.400 -0.167 0.000 0.806 63 E CB -0.508 29.026 29.700 -0.276 0.000 0.750 63 E HN 0.197 nan 8.360 nan 0.000 0.458 64 T N 0.732 115.291 114.554 0.008 0.000 2.665 64 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 64 T C 1.881 176.514 174.700 -0.111 0.000 1.035 64 T CA 1.698 63.801 62.100 0.005 0.000 1.151 64 T CB -0.636 68.295 68.868 0.105 0.000 0.862 64 T HN 0.404 nan 8.240 nan 0.000 0.438 65 G N 1.518 110.274 108.800 -0.073 0.000 2.433 65 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 65 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 65 G C 1.598 176.417 174.900 -0.135 0.000 1.186 65 G CA 0.792 45.836 45.100 -0.093 0.000 0.779 65 G HN 0.433 nan 8.290 nan 0.000 0.543 66 K N -0.298 120.027 120.400 -0.124 0.000 2.074 66 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 66 K C 2.492 179.000 176.600 -0.155 0.000 1.048 66 K CA 1.269 57.475 56.287 -0.136 0.000 0.926 66 K CB -0.484 31.943 32.500 -0.122 0.000 0.713 66 K HN 0.205 nan 8.250 nan 0.000 0.444 67 V N 1.567 121.366 119.914 -0.192 0.000 2.453 67 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 67 V C 1.915 177.723 176.094 -0.476 0.000 1.048 67 V CA 1.615 63.768 62.300 -0.245 0.000 1.049 67 V CB -0.171 31.492 31.823 -0.267 0.000 0.672 67 V HN 0.257 nan 8.190 nan 0.000 0.457 68 K N 0.074 120.144 120.400 -0.549 0.000 2.044 68 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 68 K C 2.246 178.661 176.600 -0.308 0.000 1.049 68 K CA 1.628 57.636 56.287 -0.465 0.000 0.927 68 K CB -0.501 31.842 32.500 -0.262 0.000 0.713 68 K HN 0.565 nan 8.250 nan 0.000 0.443 69 A N 0.676 123.363 122.820 -0.221 0.000 1.940 69 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 69 A C 1.910 179.406 177.584 -0.146 0.000 1.176 69 A CA 1.848 53.788 52.037 -0.162 0.000 0.631 69 A CB -0.828 18.087 19.000 -0.142 0.000 0.814 69 A HN 0.484 nan 8.150 nan 0.000 0.446 70 H N 0.383 119.283 119.070 -0.283 0.000 2.293 70 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 70 H C 2.629 177.689 175.328 -0.446 0.000 1.082 70 H CA 2.016 57.921 56.048 -0.240 0.000 1.308 70 H CB 0.085 29.796 29.762 -0.085 0.000 1.375 70 H HN 0.630 nan 8.280 nan 0.000 0.495 71 S N 0.485 115.676 115.700 -0.848 0.000 2.359 71 S HA -0.273 4.197 4.470 -0.000 0.000 0.223 71 S C 2.057 176.476 174.600 -0.303 0.000 1.039 71 S CA 1.400 58.965 58.200 -1.057 0.000 1.042 71 S CB -0.418 62.192 63.200 -0.984 0.000 0.915 71 S HN 0.476 nan 8.310 nan 0.000 0.439 72 Q N 1.440 121.115 119.800 -0.207 0.000 2.077 72 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 72 Q C 2.797 178.773 176.000 -0.041 0.000 0.989 72 Q CA 2.303 58.052 55.803 -0.091 0.000 0.853 72 Q CB -1.726 26.963 28.738 -0.082 0.000 0.907 72 Q HN 0.952 nan 8.270 nan 0.000 0.418 73 T N -1.088 113.451 114.554 -0.026 0.000 2.821 73 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 73 T C 1.240 175.992 174.700 0.087 0.000 1.046 73 T CA 1.467 63.577 62.100 0.017 0.000 1.139 73 T CB -0.125 68.739 68.868 -0.008 0.000 0.871 73 T HN 0.012 nan 8.240 nan 0.000 0.454 74 D N 0.821 121.332 120.400 0.184 0.000 2.277 74 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 74 D C 2.209 178.596 176.300 0.145 0.000 0.962 74 D CA 0.461 54.612 54.000 0.252 0.000 0.865 74 D CB -0.293 40.774 40.800 0.446 0.000 0.939 74 D HN 0.462 nan 8.370 nan 0.000 0.510 75 R N 0.606 121.159 120.500 0.088 0.000 2.075 75 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 75 R C 1.932 178.251 176.300 0.031 0.000 1.126 75 R CA 1.203 57.341 56.100 0.064 0.000 0.963 75 R CB 0.105 30.427 30.300 0.035 0.000 0.858 75 R HN -0.060 nan 8.270 nan 0.000 0.435 76 E N 0.553 120.759 120.200 0.009 0.000 2.028 76 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 76 E C 1.610 178.178 176.600 -0.053 0.000 0.988 76 E CA 1.618 58.006 56.400 -0.019 0.000 0.799 76 E CB -0.096 29.591 29.700 -0.023 0.000 0.755 76 E HN 0.309 nan 8.360 nan 0.000 0.447 77 N N 0.237 118.901 118.700 -0.059 0.000 2.132 77 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 77 N C 1.853 177.249 175.510 -0.189 0.000 1.015 77 N CA 1.104 54.062 53.050 -0.154 0.000 0.864 77 N CB -0.295 38.106 38.487 -0.144 0.000 1.006 77 N HN 0.250 nan 8.380 nan 0.000 0.430 78 L N 0.618 121.800 121.223 -0.068 0.000 2.093 78 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 78 L C 2.324 179.153 176.870 -0.068 0.000 1.085 78 L CA 0.869 55.693 54.840 -0.027 0.000 0.755 78 L CB -0.192 41.910 42.059 0.073 0.000 0.904 78 L HN 0.058 nan 8.230 nan 0.000 0.435 79 R N 0.211 120.675 120.500 -0.060 0.000 2.096 79 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 79 R C 2.111 178.351 176.300 -0.100 0.000 1.127 79 R CA 1.278 57.346 56.100 -0.053 0.000 0.968 79 R CB -0.730 29.552 30.300 -0.030 0.000 0.861 79 R HN 0.413 nan 8.270 nan 0.000 0.440 80 I N 0.575 121.035 120.570 -0.183 0.000 2.252 80 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 80 I C 2.467 178.307 176.117 -0.463 0.000 1.102 80 I CA 1.226 62.341 61.300 -0.308 0.000 1.385 80 I CB -0.513 37.227 38.000 -0.434 0.000 1.064 80 I HN 0.060 nan 8.210 nan 0.000 0.414 81 A N 1.241 123.773 122.820 -0.481 0.000 1.908 81 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 81 A C 2.316 179.858 177.584 -0.070 0.000 1.181 81 A CA 1.463 53.228 52.037 -0.453 0.000 0.627 81 A CB -0.828 17.770 19.000 -0.671 0.000 0.818 81 A HN 0.363 nan 8.150 nan 0.000 0.445 82 L N -0.886 120.304 121.223 -0.056 0.000 1.976 82 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 82 L C 2.896 179.813 176.870 0.079 0.000 1.071 82 L CA 1.515 56.364 54.840 0.015 0.000 0.746 82 L CB -0.646 41.405 42.059 -0.014 0.000 0.890 82 L HN 0.339 nan 8.230 nan 0.000 0.432 83 R N -0.536 119.999 120.500 0.058 0.000 2.119 83 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 83 R C 2.170 178.562 176.300 0.152 0.000 1.146 83 R CA 1.719 57.876 56.100 0.095 0.000 0.962 83 R CB -1.158 29.200 30.300 0.096 0.000 0.863 83 R HN 0.316 nan 8.270 nan 0.000 0.442 84 Y N 0.303 120.538 120.300 -0.108 0.000 2.036 84 Y HA -0.226 4.325 4.550 0.000 0.000 0.273 84 Y C 2.316 178.080 175.900 -0.228 0.000 1.135 84 Y CA 1.264 59.226 58.100 -0.231 0.000 1.106 84 Y CB -1.110 37.113 38.460 -0.395 0.000 0.976 84 Y HN 0.048 nan 8.280 nan 0.000 0.483 85 Y N -0.015 120.375 120.300 0.150 0.000 2.578 85 Y HA 0.000 4.550 4.550 0.000 0.000 0.297 85 Y C 1.266 177.207 175.900 0.068 0.000 1.176 85 Y CA 0.743 58.904 58.100 0.101 0.000 1.315 85 Y CB -0.679 37.860 38.460 0.131 0.000 1.031 85 Y HN 0.301 nan 8.280 nan 0.000 0.524 86 N N 0.975 119.779 118.700 0.172 0.000 2.735 86 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 86 N C -0.817 174.761 175.510 0.114 0.000 1.083 86 N CA -0.100 53.016 53.050 0.110 0.000 0.703 86 N CB -0.720 37.814 38.487 0.079 0.000 1.005 86 N HN 0.508 nan 8.380 nan 0.000 0.550 87 Q N 0.792 120.666 119.800 0.124 0.000 2.259 87 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 87 Q C 0.390 176.439 176.000 0.082 0.000 0.914 87 Q CA -0.251 55.615 55.803 0.105 0.000 0.904 87 Q CB 1.242 30.020 28.738 0.066 0.000 1.213 87 Q HN 0.424 nan 8.270 nan 0.000 0.428 88 S N 0.568 116.328 115.700 0.099 0.000 2.576 88 S HA 0.005 4.474 4.470 -0.000 0.000 0.276 88 S C 0.555 175.218 174.600 0.104 0.000 1.339 88 S CA -0.561 57.690 58.200 0.085 0.000 1.039 88 S CB 0.659 63.904 63.200 0.074 0.000 0.902 88 S HN 0.753 nan 8.310 nan 0.000 0.516 89 E N 0.969 121.216 120.200 0.079 0.000 2.365 89 E HA 0.210 4.560 4.350 -0.000 0.000 0.188 89 E C 1.192 177.843 176.600 0.085 0.000 1.102 89 E CA 0.274 56.726 56.400 0.087 0.000 0.927 89 E CB -0.326 29.410 29.700 0.060 0.000 1.073 89 E HN 0.750 nan 8.360 nan 0.000 0.467 90 A N 1.220 124.090 122.820 0.082 0.000 2.072 90 A HA 0.223 4.542 4.320 -0.000 0.000 0.216 90 A C 1.315 178.931 177.584 0.053 0.000 1.156 90 A CA 0.624 52.696 52.037 0.058 0.000 0.701 90 A CB 0.054 19.082 19.000 0.047 0.000 0.816 90 A HN 0.333 nan 8.150 nan 0.000 0.458 91 G N -0.912 107.939 108.800 0.085 0.000 2.441 91 G HA2 0.443 4.403 3.960 -0.000 0.000 0.334 91 G HA3 0.443 4.403 3.960 -0.000 0.000 0.334 91 G C -0.378 174.526 174.900 0.006 0.000 1.161 91 G CA 0.062 45.168 45.100 0.011 0.000 0.935 91 G HN 0.173 nan 8.290 nan 0.000 0.488 92 S N -0.199 115.427 115.700 -0.122 0.000 2.513 92 S HA 0.538 5.007 4.470 -0.000 0.000 0.276 92 S C -0.528 173.908 174.600 -0.273 0.000 1.254 92 S CA -0.521 57.626 58.200 -0.088 0.000 1.053 92 S CB 0.200 63.357 63.200 -0.071 0.000 0.958 92 S HN 0.584 nan 8.310 nan 0.000 0.491 93 H N 1.179 120.231 119.070 -0.031 0.000 2.797 93 H HA 0.604 5.160 4.556 -0.000 0.000 0.372 93 H C -0.424 174.870 175.328 -0.058 0.000 1.168 93 H CA -0.512 55.483 56.048 -0.090 0.000 1.163 93 H CB 2.072 31.794 29.762 -0.067 0.000 1.778 93 H HN 0.526 nan 8.280 nan 0.000 0.551 94 T N 1.796 116.349 114.554 -0.002 0.000 2.893 94 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 94 T C -1.349 173.405 174.700 0.088 0.000 1.028 94 T CA -0.656 61.461 62.100 0.028 0.000 0.995 94 T CB 1.480 70.334 68.868 -0.024 0.000 1.051 94 T HN 0.259 nan 8.240 nan 0.000 0.470 95 L N 3.003 124.331 121.223 0.175 0.000 2.406 95 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 95 L C -1.036 175.980 176.870 0.243 0.000 0.980 95 L CA -0.187 54.819 54.840 0.276 0.000 0.831 95 L CB 1.708 43.956 42.059 0.314 0.000 1.253 95 L HN 0.638 nan 8.230 nan 0.000 0.406 96 Q N 4.952 124.902 119.800 0.250 0.000 2.345 96 Q HA 0.716 5.056 4.340 -0.000 0.000 0.268 96 Q C -1.103 175.011 176.000 0.189 0.000 1.054 96 Q CA -0.688 55.223 55.803 0.179 0.000 0.835 96 Q CB 3.210 32.022 28.738 0.124 0.000 1.339 96 Q HN 0.716 nan 8.270 nan 0.000 0.447 97 M N 2.252 121.905 119.600 0.088 0.000 2.593 97 M HA 0.644 5.124 4.480 -0.000 0.000 0.290 97 M C -2.047 174.284 176.300 0.051 0.000 1.244 97 M CA -0.804 54.456 55.300 -0.067 0.000 0.857 97 M CB 2.572 35.007 32.600 -0.274 0.000 1.738 97 M HN 0.694 nan 8.290 nan 0.000 0.461 98 M N 4.993 124.607 119.600 0.023 0.000 2.221 98 M HA 0.382 4.861 4.480 -0.000 0.000 0.259 98 M C -2.452 173.892 176.300 0.074 0.000 1.001 98 M CA -0.214 55.083 55.300 -0.005 0.000 1.009 98 M CB 1.286 33.940 32.600 0.089 0.000 1.939 98 M HN 0.727 nan 8.290 nan 0.000 0.477 99 F N 2.158 122.118 119.950 0.015 0.000 2.563 99 F HA 1.029 5.556 4.527 -0.000 0.000 0.316 99 F C -0.130 175.835 175.800 0.275 0.000 1.076 99 F CA -0.349 57.759 58.000 0.180 0.000 0.921 99 F CB 1.881 40.984 39.000 0.171 0.000 1.209 99 F HN 0.728 nan 8.300 nan 0.000 0.462 100 G N -0.220 108.922 108.800 0.569 0.000 2.320 100 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 100 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 100 G C -1.816 173.389 174.900 0.509 0.000 1.306 100 G CA -0.369 45.017 45.100 0.475 0.000 0.836 100 G HN 1.714 nan 8.290 nan 0.000 0.517 101 c N -1.247 117.584 118.600 0.385 0.000 3.291 101 c HA 0.943 5.513 4.570 -0.000 0.000 0.316 101 c C -1.587 172.617 174.090 0.190 0.000 1.391 101 c CA -1.064 55.432 56.329 0.278 0.000 1.394 101 c CB 1.582 44.276 42.510 0.307 0.000 1.744 101 c HN 0.810 nan 8.230 nan 0.000 0.461 102 D N 0.257 120.674 120.400 0.028 0.000 2.527 102 D HA 0.757 5.396 4.640 -0.000 0.000 0.233 102 D C -0.372 175.887 176.300 -0.069 0.000 1.063 102 D CA -0.137 53.867 54.000 0.007 0.000 0.880 102 D CB 2.077 42.866 40.800 -0.017 0.000 1.457 102 D HN 1.165 nan 8.370 nan 0.000 0.475 103 V N -2.348 117.572 119.914 0.011 0.000 3.130 103 V HA 0.992 5.112 4.120 -0.000 0.000 0.310 103 V C 0.318 176.424 176.094 0.020 0.000 1.158 103 V CA -0.868 61.444 62.300 0.020 0.000 1.029 103 V CB 1.580 33.450 31.823 0.080 0.000 1.057 103 V HN 0.535 nan 8.190 nan 0.000 0.436 104 G N 0.455 109.264 108.800 0.016 0.000 2.535 104 G HA2 0.463 4.423 3.960 -0.000 0.000 0.303 104 G HA3 0.463 4.423 3.960 -0.000 0.000 0.303 104 G C 0.973 175.894 174.900 0.036 0.000 1.237 104 G CA 0.050 45.153 45.100 0.005 0.000 0.986 104 G HN 1.635 nan 8.290 nan 0.000 0.494 105 S N -0.525 115.183 115.700 0.013 0.000 2.440 105 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 105 S C 1.415 176.042 174.600 0.046 0.000 1.010 105 S CA 1.931 60.151 58.200 0.033 0.000 0.972 105 S CB -0.287 62.915 63.200 0.004 0.000 0.774 105 S HN 0.518 nan 8.310 nan 0.000 0.501 106 D N 1.937 122.356 120.400 0.031 0.000 2.117 106 D HA 0.204 4.844 4.640 -0.000 0.000 0.198 106 D C 1.753 178.072 176.300 0.032 0.000 0.982 106 D CA 1.535 55.551 54.000 0.026 0.000 0.828 106 D CB -0.797 40.016 40.800 0.021 0.000 0.967 106 D HN 0.655 nan 8.370 nan 0.000 0.464 107 G N -0.004 108.822 108.800 0.044 0.000 2.205 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.180 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.180 107 G C 0.306 175.235 174.900 0.049 0.000 1.004 107 G CA -0.014 45.111 45.100 0.042 0.000 0.670 107 G HN 0.513 nan 8.290 nan 0.000 0.496 108 R N -0.520 120.012 120.500 0.052 0.000 2.649 108 R HA 0.672 5.011 4.340 -0.000 0.000 0.270 108 R C 0.133 176.502 176.300 0.115 0.000 1.105 108 R CA -0.576 55.571 56.100 0.078 0.000 1.193 108 R CB 0.602 30.939 30.300 0.062 0.000 1.120 108 R HN 0.272 nan 8.270 nan 0.000 0.561 109 F N 1.330 121.275 119.950 -0.007 0.000 2.443 109 F HA 0.156 4.682 4.527 -0.000 0.000 0.353 109 F C 0.013 175.807 175.800 -0.010 0.000 1.101 109 F CA -0.417 57.578 58.000 -0.009 0.000 1.226 109 F CB 0.821 39.809 39.000 -0.021 0.000 1.140 109 F HN 0.433 nan 8.300 nan 0.000 0.557 110 L N 4.157 124.946 121.223 -0.724 0.000 2.638 110 L HA 0.423 4.762 4.340 -0.000 0.000 0.195 110 L C -0.082 176.270 176.870 -0.863 0.000 1.065 110 L CA 0.374 54.876 54.840 -0.564 0.000 0.859 110 L CB -0.316 41.570 42.059 -0.288 0.000 1.269 110 L HN 0.650 nan 8.230 nan 0.000 0.484 111 R N -1.099 118.740 120.500 -1.101 0.000 2.634 111 R HA 0.564 4.904 4.340 -0.000 0.000 0.263 111 R C -1.195 174.714 176.300 -0.653 0.000 1.060 111 R CA -0.225 55.380 56.100 -0.825 0.000 0.898 111 R CB 1.468 31.479 30.300 -0.482 0.000 1.253 111 R HN 0.126 nan 8.270 nan 0.000 0.461 112 G N 1.522 110.120 108.800 -0.337 0.000 2.568 112 G HA2 0.695 4.655 3.960 -0.000 0.000 0.313 112 G HA3 0.695 4.655 3.960 -0.000 0.000 0.313 112 G C -1.810 172.861 174.900 -0.382 0.000 1.227 112 G CA -0.395 44.668 45.100 -0.062 0.000 0.979 112 G HN 0.389 nan 8.290 nan 0.000 0.486 113 Y N -1.053 119.420 120.300 0.288 0.000 2.544 113 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 113 Y C -0.451 175.702 175.900 0.422 0.000 1.062 113 Y CA -0.959 57.312 58.100 0.285 0.000 1.023 113 Y CB 2.737 41.325 38.460 0.213 0.000 1.308 113 Y HN 0.641 nan 8.280 nan 0.000 0.457 114 H N 2.456 121.801 119.070 0.458 0.000 3.289 114 H HA 0.331 4.887 4.556 -0.000 0.000 0.330 114 H C -1.929 173.693 175.328 0.490 0.000 1.187 114 H CA -0.410 55.907 56.048 0.448 0.000 1.601 114 H CB 1.072 31.075 29.762 0.403 0.000 1.997 114 H HN 0.951 nan 8.280 nan 0.000 0.489 115 Q N 3.443 123.424 119.800 0.302 0.000 2.389 115 Q HA 0.377 4.717 4.340 -0.000 0.000 0.277 115 Q C -1.518 174.618 176.000 0.226 0.000 1.082 115 Q CA -0.895 55.126 55.803 0.364 0.000 0.810 115 Q CB 3.167 32.093 28.738 0.313 0.000 1.374 115 Q HN 0.392 nan 8.270 nan 0.000 0.422 116 Y N 0.034 120.539 120.300 0.341 0.000 2.468 116 Y HA 0.785 5.335 4.550 -0.000 0.000 0.342 116 Y C -0.534 175.550 175.900 0.306 0.000 1.021 116 Y CA -0.646 57.636 58.100 0.303 0.000 1.079 116 Y CB 2.334 40.978 38.460 0.307 0.000 1.226 116 Y HN 0.705 nan 8.280 nan 0.000 0.460 117 A N 2.399 125.505 122.820 0.477 0.000 2.422 117 A HA 0.622 4.942 4.320 -0.000 0.000 0.302 117 A C -2.467 175.345 177.584 0.381 0.000 1.041 117 A CA -0.600 51.663 52.037 0.378 0.000 0.708 117 A CB 0.885 20.036 19.000 0.252 0.000 1.257 117 A HN 0.638 nan 8.150 nan 0.000 0.414 118 Y N 1.888 122.306 120.300 0.197 0.000 2.338 118 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 118 Y C -0.436 175.513 175.900 0.082 0.000 0.965 118 Y CA -0.715 57.450 58.100 0.108 0.000 1.208 118 Y CB 0.899 39.398 38.460 0.065 0.000 1.132 118 Y HN 0.869 nan 8.280 nan 0.000 0.469 119 D N 4.479 124.713 120.400 -0.278 0.000 2.739 119 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 119 D C 1.117 177.356 176.300 -0.101 0.000 1.114 119 D CA 1.737 55.570 54.000 -0.279 0.000 0.695 119 D CB -1.239 39.303 40.800 -0.431 0.000 1.078 119 D HN 1.224 nan 8.370 nan 0.000 0.434 120 G N -0.159 108.625 108.800 -0.027 0.000 2.168 120 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 120 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 120 G C 0.232 175.156 174.900 0.040 0.000 0.977 120 G CA 1.122 46.225 45.100 0.004 0.000 0.659 120 G HN 0.794 nan 8.290 nan 0.000 0.533 121 K N -0.020 120.427 120.400 0.079 0.000 2.375 121 K HA 0.606 4.926 4.320 -0.000 0.000 0.249 121 K C -1.201 175.513 176.600 0.190 0.000 0.942 121 K CA -1.172 55.183 56.287 0.113 0.000 0.806 121 K CB 1.945 34.502 32.500 0.096 0.000 1.227 121 K HN -0.100 nan 8.250 nan 0.000 0.430 122 D N 1.801 122.305 120.400 0.174 0.000 2.493 122 D HA -0.056 4.584 4.640 -0.000 0.000 0.240 122 D C -0.116 176.342 176.300 0.263 0.000 1.142 122 D CA 0.429 54.557 54.000 0.213 0.000 0.872 122 D CB 0.414 41.310 40.800 0.160 0.000 1.173 122 D HN 0.604 nan 8.370 nan 0.000 0.467 123 Y N 2.682 123.100 120.300 0.196 0.000 2.447 123 Y HA 0.361 4.911 4.550 -0.000 0.000 0.286 123 Y C 0.289 176.255 175.900 0.109 0.000 1.153 123 Y CA 0.111 58.308 58.100 0.162 0.000 1.241 123 Y CB 0.800 39.358 38.460 0.163 0.000 1.284 123 Y HN 0.425 nan 8.280 nan 0.000 0.520 124 I N 0.579 121.311 120.570 0.269 0.000 2.787 124 I HA 0.613 4.783 4.170 -0.000 0.000 0.294 124 I C -2.043 174.335 176.117 0.436 0.000 1.365 124 I CA -0.820 60.592 61.300 0.186 0.000 1.029 124 I CB 1.931 39.909 38.000 -0.037 0.000 1.313 124 I HN 0.143 nan 8.210 nan 0.000 0.431 125 A N 6.100 129.219 122.820 0.498 0.000 2.574 125 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 125 A C -1.908 176.031 177.584 0.592 0.000 1.062 125 A CA -0.533 51.860 52.037 0.593 0.000 0.686 125 A CB 1.682 20.925 19.000 0.406 0.000 1.285 125 A HN 0.651 nan 8.150 nan 0.000 0.403 126 L N 1.803 123.332 121.223 0.511 0.000 2.410 126 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 126 L C 0.559 177.469 176.870 0.066 0.000 1.152 126 L CA 0.602 55.453 54.840 0.017 0.000 0.855 126 L CB 0.137 42.123 42.059 -0.122 0.000 1.129 126 L HN 0.718 nan 8.230 nan 0.000 0.463 127 K N 3.189 123.574 120.400 -0.025 0.000 2.149 127 K HA 0.040 4.359 4.320 -0.000 0.000 0.245 127 K C 0.891 177.483 176.600 -0.013 0.000 1.024 127 K CA -0.198 56.100 56.287 0.017 0.000 0.899 127 K CB 0.447 32.949 32.500 0.005 0.000 1.038 127 K HN 0.673 nan 8.250 nan 0.000 0.496 128 E N 1.271 121.472 120.200 0.003 0.000 2.265 128 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 128 E C 0.865 177.453 176.600 -0.019 0.000 0.996 128 E CA 1.766 58.153 56.400 -0.022 0.000 0.832 128 E CB 0.076 29.768 29.700 -0.013 0.000 0.756 128 E HN 0.611 nan 8.360 nan 0.000 0.491 129 D N -0.007 120.378 120.400 -0.024 0.000 2.312 129 D HA -0.173 4.467 4.640 -0.000 0.000 0.211 129 D C 1.173 177.446 176.300 -0.045 0.000 0.964 129 D CA 0.571 54.557 54.000 -0.024 0.000 0.877 129 D CB -0.313 40.472 40.800 -0.025 0.000 0.924 129 D HN 0.361 nan 8.370 nan 0.000 0.515 130 L N -1.647 119.523 121.223 -0.087 0.000 4.089 130 L HA -0.275 4.064 4.340 -0.000 0.000 0.408 130 L C 0.673 177.436 176.870 -0.178 0.000 1.184 130 L CA 0.547 55.306 54.840 -0.135 0.000 0.947 130 L CB -1.623 40.398 42.059 -0.063 0.000 2.066 130 L HN 0.228 nan 8.230 nan 0.000 0.851 131 R N -1.406 118.986 120.500 -0.179 0.000 2.541 131 R HA 0.323 4.663 4.340 -0.000 0.000 0.332 131 R C 0.359 176.551 176.300 -0.180 0.000 0.951 131 R CA 0.538 56.551 56.100 -0.145 0.000 1.136 131 R CB 1.482 31.742 30.300 -0.066 0.000 1.449 131 R HN 0.214 nan 8.270 nan 0.000 0.531 132 S N -0.508 115.024 115.700 -0.279 0.000 2.588 132 S HA 0.579 5.049 4.470 -0.000 0.000 0.275 132 S C -1.933 172.456 174.600 -0.351 0.000 1.130 132 S CA -0.690 57.382 58.200 -0.214 0.000 0.855 132 S CB 0.991 64.155 63.200 -0.059 0.000 1.116 132 S HN 0.223 nan 8.310 nan 0.000 0.472 133 W N 0.782 122.142 121.300 0.099 0.000 2.689 133 W HA 0.544 5.203 4.660 -0.001 0.000 0.340 133 W C -0.425 176.135 176.519 0.068 0.000 1.060 133 W CA -0.625 56.789 57.345 0.114 0.000 1.218 133 W CB 2.120 31.652 29.460 0.120 0.000 1.410 133 W HN 0.445 nan 8.180 nan 0.000 0.528 134 T N 2.611 117.368 114.554 0.339 0.000 2.893 134 T HA 0.567 4.917 4.350 -0.000 0.000 0.324 134 T C -0.094 174.685 174.700 0.132 0.000 1.082 134 T CA -0.444 61.768 62.100 0.188 0.000 0.983 134 T CB 0.313 69.276 68.868 0.159 0.000 1.005 134 T HN 0.487 nan 8.240 nan 0.000 0.475 135 A N 2.151 124.995 122.820 0.040 0.000 2.340 135 A HA 0.790 5.110 4.320 -0.000 0.000 0.268 135 A C 1.331 178.860 177.584 -0.092 0.000 1.100 135 A CA -0.307 51.669 52.037 -0.101 0.000 0.803 135 A CB 0.421 19.322 19.000 -0.164 0.000 1.043 135 A HN 0.889 nan 8.150 nan 0.000 0.488 136 A N 1.423 124.145 122.820 -0.163 0.000 1.887 136 A HA 0.342 4.662 4.320 -0.000 0.000 0.212 136 A C 0.753 178.296 177.584 -0.069 0.000 1.198 136 A CA 1.607 53.597 52.037 -0.078 0.000 0.628 136 A CB -0.218 18.758 19.000 -0.040 0.000 0.847 136 A HN 0.927 nan 8.150 nan 0.000 0.449 137 D N -3.521 116.803 120.400 -0.128 0.000 2.781 137 D HA 0.272 4.912 4.640 -0.000 0.000 0.295 137 D C 0.792 177.022 176.300 -0.117 0.000 1.143 137 D CA -0.492 53.470 54.000 -0.064 0.000 1.076 137 D CB 0.155 40.981 40.800 0.042 0.000 1.444 137 D HN -0.014 nan 8.370 nan 0.000 0.567 138 M N -0.011 119.537 119.600 -0.087 0.000 2.149 138 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 138 M C 1.732 177.917 176.300 -0.191 0.000 1.064 138 M CA 2.152 57.376 55.300 -0.126 0.000 1.102 138 M CB -0.240 32.296 32.600 -0.106 0.000 1.369 138 M HN 0.573 nan 8.290 nan 0.000 0.408 139 A N 0.170 122.865 122.820 -0.208 0.000 1.877 139 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 139 A C 2.274 179.793 177.584 -0.109 0.000 1.186 139 A CA 1.903 53.810 52.037 -0.217 0.000 0.620 139 A CB -1.186 17.668 19.000 -0.244 0.000 0.822 139 A HN 0.637 nan 8.150 nan 0.000 0.443 140 A N -1.235 121.387 122.820 -0.329 0.000 1.969 140 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 140 A C 2.052 179.429 177.584 -0.345 0.000 1.169 140 A CA 1.481 53.160 52.037 -0.597 0.000 0.635 140 A CB -0.451 17.917 19.000 -1.054 0.000 0.810 140 A HN 0.520 nan 8.150 nan 0.000 0.445 141 Q N -0.204 119.449 119.800 -0.245 0.000 2.152 141 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 141 Q C 2.073 177.968 176.000 -0.174 0.000 0.985 141 Q CA 1.486 57.184 55.803 -0.175 0.000 0.863 141 Q CB -0.415 28.242 28.738 -0.134 0.000 0.904 141 Q HN 0.792 nan 8.270 nan 0.000 0.422 142 I N 0.239 120.698 120.570 -0.185 0.000 2.233 142 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 142 I C 2.095 178.118 176.117 -0.157 0.000 1.093 142 I CA 1.220 62.421 61.300 -0.166 0.000 1.380 142 I CB -0.378 37.483 38.000 -0.231 0.000 1.067 142 I HN 0.149 nan 8.210 nan 0.000 0.413 143 T N 0.533 114.973 114.554 -0.190 0.000 2.788 143 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 143 T C 1.888 176.201 174.700 -0.645 0.000 1.044 143 T CA 1.411 63.264 62.100 -0.411 0.000 1.139 143 T CB -0.208 68.341 68.868 -0.531 0.000 0.867 143 T HN 0.288 nan 8.240 nan 0.000 0.454 144 K N 0.985 121.091 120.400 -0.490 0.000 2.032 144 K HA -0.117 4.202 4.320 -0.000 0.000 0.209 144 K C 2.539 179.044 176.600 -0.159 0.000 1.048 144 K CA 1.286 57.351 56.287 -0.369 0.000 0.927 144 K CB -0.100 32.294 32.500 -0.178 0.000 0.712 144 K HN 0.138 nan 8.250 nan 0.000 0.441 145 R N 0.727 121.160 120.500 -0.112 0.000 2.081 145 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 145 R C 2.034 178.329 176.300 -0.007 0.000 1.131 145 R CA 1.722 57.797 56.100 -0.041 0.000 0.960 145 R CB 0.055 30.326 30.300 -0.047 0.000 0.856 145 R HN 0.154 nan 8.270 nan 0.000 0.436 146 K N -0.791 119.606 120.400 -0.004 0.000 2.057 146 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 146 K C 1.799 178.527 176.600 0.214 0.000 1.049 146 K CA 1.546 57.892 56.287 0.097 0.000 0.931 146 K CB -0.163 32.428 32.500 0.150 0.000 0.714 146 K HN 0.251 nan 8.250 nan 0.000 0.440 147 W N 1.896 123.098 121.300 -0.162 0.000 2.467 147 W HA -0.040 4.619 4.660 -0.001 0.000 0.275 147 W C 1.774 178.273 176.519 -0.033 0.000 1.239 147 W CA 0.521 57.762 57.345 -0.174 0.000 1.266 147 W CB -0.417 28.736 29.460 -0.511 0.000 1.112 147 W HN 0.192 nan 8.180 nan 0.000 0.576 148 E N -0.253 120.059 120.200 0.188 0.000 2.072 148 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 148 E C 2.317 178.827 176.600 -0.149 0.000 0.982 148 E CA 1.326 57.792 56.400 0.111 0.000 0.803 148 E CB -0.408 29.355 29.700 0.104 0.000 0.755 148 E HN 0.137 nan 8.360 nan 0.000 0.453 149 A N 1.075 123.830 122.820 -0.109 0.000 2.014 149 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 149 A C 2.175 179.622 177.584 -0.228 0.000 1.163 149 A CA 1.279 53.210 52.037 -0.177 0.000 0.652 149 A CB -0.166 18.809 19.000 -0.043 0.000 0.808 149 A HN 0.242 nan 8.150 nan 0.000 0.449 150 A N -1.685 121.069 122.820 -0.109 0.000 2.275 150 A HA 0.246 4.566 4.320 -0.000 0.000 0.212 150 A C 0.524 178.139 177.584 0.051 0.000 1.201 150 A CA 0.210 52.243 52.037 -0.007 0.000 0.843 150 A CB -0.570 18.424 19.000 -0.010 0.000 0.873 150 A HN 0.590 nan 8.150 nan 0.000 0.492 151 H N -1.346 117.776 119.070 0.088 0.000 2.692 151 H HA -0.135 4.420 4.556 -0.001 0.000 0.316 151 H C 1.088 176.457 175.328 0.069 0.000 1.176 151 H CA 0.593 56.693 56.048 0.087 0.000 1.142 151 H CB -1.969 27.816 29.762 0.038 0.000 1.475 151 H HN 0.299 nan 8.280 nan 0.000 0.423 152 V N -0.147 119.863 119.914 0.159 0.000 2.453 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 152 V C 2.636 178.846 176.094 0.193 0.000 1.048 152 V CA 1.888 64.237 62.300 0.082 0.000 1.049 152 V CB -0.533 31.229 31.823 -0.102 0.000 0.672 152 V HN 0.706 nan 8.190 nan 0.000 0.457 153 A N 0.237 123.259 122.820 0.336 0.000 1.883 153 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 153 A C 2.113 179.684 177.584 -0.022 0.000 1.186 153 A CA 2.194 54.239 52.037 0.014 0.000 0.624 153 A CB -0.546 18.362 19.000 -0.153 0.000 0.822 153 A HN 0.540 nan 8.150 nan 0.000 0.444 154 E N -0.486 119.740 120.200 0.044 0.000 2.038 154 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 154 E C 2.200 178.795 176.600 -0.008 0.000 1.000 154 E CA 1.655 58.067 56.400 0.019 0.000 0.803 154 E CB -0.419 29.319 29.700 0.062 0.000 0.750 154 E HN 0.798 nan 8.360 nan 0.000 0.448 155 Q N 0.115 119.915 119.800 -0.001 0.000 2.096 155 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 155 Q C 1.791 177.760 176.000 -0.052 0.000 0.982 155 Q CA 1.377 57.159 55.803 -0.036 0.000 0.850 155 Q CB 0.062 28.763 28.738 -0.062 0.000 0.901 155 Q HN 0.191 nan 8.270 nan 0.000 0.422 156 Q N -0.057 119.695 119.800 -0.079 0.000 2.369 156 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 156 Q C 1.793 177.803 176.000 0.016 0.000 0.963 156 Q CA 1.008 56.761 55.803 -0.083 0.000 0.894 156 Q CB -0.079 28.523 28.738 -0.227 0.000 0.965 156 Q HN 0.396 nan 8.270 nan 0.000 0.475 157 R N 0.244 120.728 120.500 -0.028 0.000 2.093 157 R HA 0.040 4.380 4.340 -0.000 0.000 0.224 157 R C 2.067 178.329 176.300 -0.063 0.000 1.101 157 R CA 0.949 57.015 56.100 -0.056 0.000 0.979 157 R CB -0.070 30.175 30.300 -0.091 0.000 0.877 157 R HN 0.151 nan 8.270 nan 0.000 0.441 158 A N 0.294 123.095 122.820 -0.031 0.000 1.948 158 A HA -0.241 4.078 4.320 -0.000 0.000 0.220 158 A C 1.910 179.499 177.584 0.009 0.000 1.177 158 A CA 1.476 53.496 52.037 -0.029 0.000 0.636 158 A CB -0.778 18.214 19.000 -0.013 0.000 0.815 158 A HN 0.617 nan 8.150 nan 0.000 0.449 159 Y N 0.217 120.478 120.300 -0.065 0.000 2.109 159 Y HA -0.061 4.489 4.550 -0.000 0.000 0.281 159 Y C 2.055 177.963 175.900 0.014 0.000 1.113 159 Y CA 1.736 59.823 58.100 -0.023 0.000 1.098 159 Y CB -0.553 37.893 38.460 -0.024 0.000 0.996 159 Y HN 0.171 nan 8.280 nan 0.000 0.485 160 L N 0.302 121.587 121.223 0.102 0.000 2.051 160 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 160 L C 2.081 178.882 176.870 -0.114 0.000 1.076 160 L CA 2.108 56.989 54.840 0.069 0.000 0.758 160 L CB -0.606 41.594 42.059 0.236 0.000 0.890 160 L HN 0.390 nan 8.230 nan 0.000 0.433 161 E N -1.008 118.978 120.200 -0.356 0.000 2.478 161 E HA 0.014 4.363 4.350 -0.000 0.000 0.194 161 E C 1.540 177.947 176.600 -0.322 0.000 1.045 161 E CA 0.414 56.418 56.400 -0.660 0.000 0.868 161 E CB 0.345 29.587 29.700 -0.764 0.000 0.885 161 E HN 0.573 nan 8.360 nan 0.000 0.505 162 G N 0.265 108.936 108.800 -0.215 0.000 2.443 162 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.188 162 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.188 162 G C 1.333 176.142 174.900 -0.152 0.000 1.654 162 G CA 0.204 45.214 45.100 -0.150 0.000 0.685 162 G HN 0.043 nan 8.290 nan 0.000 0.694 163 T N 0.723 115.175 114.554 -0.170 0.000 2.778 163 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 163 T C 2.222 176.756 174.700 -0.278 0.000 1.050 163 T CA 1.503 63.500 62.100 -0.173 0.000 1.137 163 T CB -0.569 68.252 68.868 -0.079 0.000 0.860 163 T HN 0.354 nan 8.240 nan 0.000 0.468 164 c N 1.750 120.063 118.600 -0.479 0.000 2.473 164 c HA -0.041 4.529 4.570 -0.000 0.000 0.279 164 c C 2.958 176.998 174.090 -0.082 0.000 1.250 164 c CA 0.893 57.010 56.329 -0.354 0.000 1.713 164 c CB -1.280 41.015 42.510 -0.359 0.000 2.066 164 c HN 0.534 nan 8.230 nan 0.000 0.474 165 V N 0.788 120.680 119.914 -0.036 0.000 2.332 165 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 165 V C 2.079 178.149 176.094 -0.040 0.000 1.055 165 V CA 2.756 65.070 62.300 0.022 0.000 1.038 165 V CB -1.191 30.680 31.823 0.079 0.000 0.651 165 V HN 0.447 nan 8.190 nan 0.000 0.450 166 D N 1.730 122.085 120.400 -0.075 0.000 2.104 166 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 166 D C 2.280 178.480 176.300 -0.165 0.000 0.994 166 D CA 2.053 55.993 54.000 -0.100 0.000 0.830 166 D CB -0.853 39.894 40.800 -0.090 0.000 0.959 166 D HN 0.592 nan 8.370 nan 0.000 0.452 167 G N 0.800 109.491 108.800 -0.183 0.000 2.422 167 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 167 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 167 G C 1.596 176.174 174.900 -0.536 0.000 1.146 167 G CA 0.585 45.467 45.100 -0.364 0.000 0.769 167 G HN 0.226 nan 8.290 nan 0.000 0.547 168 L N 0.697 121.818 121.223 -0.171 0.000 2.005 168 L HA 0.086 4.425 4.340 -0.000 0.000 0.207 168 L C 2.865 179.660 176.870 -0.124 0.000 1.072 168 L CA 1.653 56.473 54.840 -0.034 0.000 0.744 168 L CB -0.709 41.385 42.059 0.058 0.000 0.895 168 L HN 0.123 nan 8.230 nan 0.000 0.433 169 R N -0.581 119.841 120.500 -0.131 0.000 2.094 169 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 169 R C 2.428 178.620 176.300 -0.179 0.000 1.137 169 R CA 1.845 57.863 56.100 -0.136 0.000 0.943 169 R CB -0.666 29.576 30.300 -0.097 0.000 0.850 169 R HN 0.412 nan 8.270 nan 0.000 0.433 170 R N 0.458 120.820 120.500 -0.231 0.000 2.133 170 R HA -0.244 4.096 4.340 -0.000 0.000 0.245 170 R C 2.070 178.243 176.300 -0.212 0.000 1.137 170 R CA 2.179 58.131 56.100 -0.246 0.000 0.947 170 R CB -0.466 29.626 30.300 -0.347 0.000 0.865 170 R HN 0.251 nan 8.270 nan 0.000 0.437 171 Y N 0.781 120.955 120.300 -0.210 0.000 2.274 171 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 171 Y C 2.248 177.814 175.900 -0.556 0.000 1.145 171 Y CA 0.968 58.838 58.100 -0.384 0.000 1.203 171 Y CB -0.488 37.728 38.460 -0.406 0.000 0.984 171 Y HN 0.087 nan 8.280 nan 0.000 0.533 172 L N -0.517 120.544 121.223 -0.271 0.000 2.141 172 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 172 L C 2.435 179.135 176.870 -0.284 0.000 1.094 172 L CA 1.532 56.165 54.840 -0.346 0.000 0.763 172 L CB -0.297 41.555 42.059 -0.344 0.000 0.908 172 L HN 0.141 nan 8.230 nan 0.000 0.437 173 E N 0.516 120.589 120.200 -0.210 0.000 2.033 173 E HA -0.146 4.203 4.350 -0.000 0.000 0.189 173 E C 1.906 178.410 176.600 -0.160 0.000 0.979 173 E CA 1.104 57.411 56.400 -0.155 0.000 0.802 173 E CB 0.003 29.637 29.700 -0.111 0.000 0.763 173 E HN 0.274 nan 8.360 nan 0.000 0.449 174 N N -0.133 118.472 118.700 -0.158 0.000 2.272 174 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 174 N C 1.044 176.452 175.510 -0.169 0.000 1.014 174 N CA 1.424 54.415 53.050 -0.099 0.000 0.870 174 N CB -0.279 38.210 38.487 0.004 0.000 0.975 174 N HN 0.245 nan 8.380 nan 0.000 0.433 175 G N -0.102 108.400 108.800 -0.497 0.000 4.044 175 G HA2 0.071 4.031 3.960 -0.000 0.000 0.297 175 G HA3 0.071 4.031 3.960 -0.000 0.000 0.297 175 G C 1.053 175.659 174.900 -0.489 0.000 1.101 175 G CA -0.416 44.211 45.100 -0.789 0.000 0.884 175 G HN 0.121 nan 8.290 nan 0.000 0.538 176 K N 0.270 120.503 120.400 -0.277 0.000 2.089 176 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 176 K C 2.107 178.638 176.600 -0.116 0.000 1.048 176 K CA 1.831 58.014 56.287 -0.173 0.000 0.926 176 K CB 0.173 32.608 32.500 -0.108 0.000 0.714 176 K HN 0.230 nan 8.250 nan 0.000 0.448 177 E N -0.554 119.594 120.200 -0.088 0.000 2.047 177 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 177 E C 1.974 178.543 176.600 -0.051 0.000 0.987 177 E CA 1.640 58.014 56.400 -0.043 0.000 0.799 177 E CB -0.262 29.431 29.700 -0.012 0.000 0.752 177 E HN 0.285 nan 8.360 nan 0.000 0.449 178 T N 0.540 115.051 114.554 -0.073 0.000 2.770 178 T HA 0.032 4.382 4.350 -0.000 0.000 0.258 178 T C 1.901 176.522 174.700 -0.131 0.000 1.039 178 T CA 0.735 62.790 62.100 -0.075 0.000 1.143 178 T CB -0.184 68.723 68.868 0.065 0.000 0.866 178 T HN 0.020 nan 8.240 nan 0.000 0.428 179 L N 0.777 121.898 121.223 -0.170 0.000 2.044 179 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 179 L C 2.377 179.274 176.870 0.046 0.000 1.075 179 L CA 1.246 56.032 54.840 -0.090 0.000 0.747 179 L CB -0.559 41.332 42.059 -0.280 0.000 0.903 179 L HN 0.259 nan 8.230 nan 0.000 0.435 180 Q N 0.227 120.020 119.800 -0.011 0.000 2.322 180 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 180 Q C 0.618 176.676 176.000 0.097 0.000 0.923 180 Q CA -0.142 55.709 55.803 0.079 0.000 0.949 180 Q CB 0.114 28.863 28.738 0.018 0.000 1.039 180 Q HN 0.329 nan 8.270 nan 0.000 0.496 181 R N 0.889 121.438 120.500 0.081 0.000 2.637 181 R HA 0.207 4.546 4.340 -0.000 0.000 0.269 181 R C -0.635 175.789 176.300 0.206 0.000 1.089 181 R CA 0.557 56.711 56.100 0.090 0.000 1.177 181 R CB 0.952 31.255 30.300 0.005 0.000 1.091 181 R HN -0.127 nan 8.270 nan 0.000 0.540 182 T N 2.501 117.180 114.554 0.209 0.000 3.509 182 T HA 0.169 4.519 4.350 -0.000 0.000 0.330 182 T C -1.790 173.076 174.700 0.276 0.000 0.851 182 T CA -0.843 61.433 62.100 0.292 0.000 1.057 182 T CB 0.352 69.347 68.868 0.212 0.000 1.023 182 T HN 0.602 nan 8.240 nan 0.000 0.470 183 D N 6.598 127.198 120.400 0.333 0.000 2.264 183 D HA 0.380 5.020 4.640 -0.000 0.000 0.250 183 D C -2.089 174.360 176.300 0.248 0.000 1.113 183 D CA -1.422 52.728 54.000 0.250 0.000 0.871 183 D CB 1.748 42.680 40.800 0.221 0.000 1.167 183 D HN 0.360 nan 8.370 nan 0.000 0.447 184 P HA 0.273 nan 4.420 nan 0.000 0.276 184 P C -2.700 174.629 177.300 0.049 0.000 1.244 184 P CA -1.582 61.581 63.100 0.105 0.000 0.801 184 P CB 0.414 32.178 31.700 0.106 0.000 1.006 185 P HA 0.270 nan 4.420 nan 0.000 0.284 185 P C -0.708 176.631 177.300 0.065 0.000 1.253 185 P CA -0.340 62.770 63.100 0.017 0.000 0.800 185 P CB 0.814 32.378 31.700 -0.226 0.000 0.961 186 K N 1.775 122.253 120.400 0.131 0.000 2.263 186 K HA 0.316 4.635 4.320 -0.000 0.000 0.282 186 K C 0.895 177.599 176.600 0.173 0.000 1.089 186 K CA -0.347 56.022 56.287 0.137 0.000 0.907 186 K CB 0.420 33.007 32.500 0.145 0.000 1.148 186 K HN 0.506 nan 8.250 nan 0.000 0.470 187 T N 0.436 115.076 114.554 0.143 0.000 2.884 187 T HA 0.556 4.906 4.350 -0.000 0.000 0.277 187 T C -0.258 174.603 174.700 0.268 0.000 0.976 187 T CA -0.581 61.605 62.100 0.144 0.000 0.956 187 T CB 0.811 69.718 68.868 0.065 0.000 1.113 187 T HN 0.912 nan 8.240 nan 0.000 0.554 188 H N -2.398 116.777 119.070 0.174 0.000 2.879 188 H HA 0.394 4.950 4.556 -0.000 0.000 0.237 188 H C -1.938 173.584 175.328 0.323 0.000 1.347 188 H CA -1.075 55.086 56.048 0.189 0.000 1.386 188 H CB -0.096 29.736 29.762 0.116 0.000 1.801 188 H HN 0.761 nan 8.280 nan 0.000 0.434 189 M N 1.318 121.212 119.600 0.491 0.000 2.662 189 M HA 0.627 5.107 4.480 -0.000 0.000 0.310 189 M C -0.769 175.863 176.300 0.553 0.000 1.204 189 M CA -0.535 55.074 55.300 0.516 0.000 0.891 189 M CB 2.689 35.626 32.600 0.561 0.000 1.732 189 M HN 0.893 nan 8.290 nan 0.000 0.467 190 T N -2.519 112.240 114.554 0.341 0.000 2.900 190 T HA 0.465 4.815 4.350 -0.000 0.000 0.295 190 T C -1.186 173.298 174.700 -0.360 0.000 1.044 190 T CA -0.787 61.360 62.100 0.079 0.000 0.995 190 T CB 1.728 70.689 68.868 0.155 0.000 1.072 190 T HN 0.722 nan 8.240 nan 0.000 0.473 191 H N 1.773 120.388 119.070 -0.759 0.000 2.469 191 H HA 0.394 4.950 4.556 -0.000 0.000 0.342 191 H C -1.110 173.757 175.328 -0.767 0.000 1.115 191 H CA -0.518 55.018 56.048 -0.852 0.000 1.204 191 H CB 1.060 30.215 29.762 -1.013 0.000 1.492 191 H HN 0.758 nan 8.280 nan 0.000 0.499 192 H N 4.959 123.678 119.070 -0.585 0.000 3.239 192 H HA 0.199 4.755 4.556 -0.000 0.000 0.320 192 H C -2.681 172.387 175.328 -0.434 0.000 1.074 192 H CA -1.602 54.233 56.048 -0.355 0.000 1.553 192 H CB 1.795 31.414 29.762 -0.239 0.000 1.752 192 H HN 0.478 nan 8.280 nan 0.000 0.513 193 P HA 0.122 nan 4.420 nan 0.000 0.269 193 P C 0.686 177.898 177.300 -0.147 0.000 1.215 193 P CA 0.090 63.073 63.100 -0.194 0.000 0.780 193 P CB 1.469 33.130 31.700 -0.064 0.000 0.898 194 I N -0.807 119.661 120.570 -0.170 0.000 3.518 194 I HA 0.038 4.208 4.170 -0.000 0.000 0.260 194 I C 1.276 177.310 176.117 -0.138 0.000 1.148 194 I CA 0.420 61.629 61.300 -0.151 0.000 1.440 194 I CB -0.332 37.561 38.000 -0.178 0.000 1.485 194 I HN 0.351 nan 8.210 nan 0.000 0.456 195 S N 0.799 116.385 115.700 -0.191 0.000 2.721 195 S HA 0.195 4.665 4.470 -0.000 0.000 0.296 195 S C 0.297 174.813 174.600 -0.139 0.000 1.093 195 S CA -0.112 57.977 58.200 -0.184 0.000 0.959 195 S CB 0.790 63.795 63.200 -0.325 0.000 1.301 195 S HN 0.332 nan 8.310 nan 0.000 0.550 196 D N -0.531 119.824 120.400 -0.075 0.000 2.340 196 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 196 D C 1.014 177.358 176.300 0.074 0.000 1.039 196 D CA 0.565 54.577 54.000 0.020 0.000 0.866 196 D CB -0.574 40.270 40.800 0.075 0.000 0.913 196 D HN 0.851 nan 8.370 nan 0.000 0.523 197 H N -1.919 117.142 119.070 -0.014 0.000 3.297 197 H HA 0.431 4.987 4.556 -0.000 0.000 0.254 197 H C -0.737 174.574 175.328 -0.027 0.000 1.192 197 H CA -0.425 55.617 56.048 -0.011 0.000 1.058 197 H CB 0.134 29.892 29.762 -0.007 0.000 1.777 197 H HN 0.016 nan 8.280 nan 0.000 0.696 198 E N 0.943 120.939 120.200 -0.340 0.000 2.331 198 E HA 0.724 5.074 4.350 -0.000 0.000 0.275 198 E C -1.327 175.119 176.600 -0.256 0.000 0.895 198 E CA -0.927 55.301 56.400 -0.287 0.000 0.753 198 E CB 2.962 32.437 29.700 -0.375 0.000 1.216 198 E HN 0.403 nan 8.360 nan 0.000 0.434 199 A N 1.411 124.061 122.820 -0.284 0.000 2.479 199 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 199 A C -0.834 176.480 177.584 -0.451 0.000 1.121 199 A CA -0.614 51.176 52.037 -0.411 0.000 0.743 199 A CB 2.018 20.657 19.000 -0.603 0.000 1.323 199 A HN 0.408 nan 8.150 nan 0.000 0.415 200 T N 1.740 116.007 114.554 -0.478 0.000 2.770 200 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 200 T C -0.466 173.945 174.700 -0.482 0.000 0.988 200 T CA -0.047 61.802 62.100 -0.419 0.000 0.957 200 T CB 0.258 68.959 68.868 -0.279 0.000 0.930 200 T HN 0.418 nan 8.240 nan 0.000 0.443 201 L N 3.672 124.578 121.223 -0.528 0.000 2.307 201 L HA 0.647 4.987 4.340 -0.000 0.000 0.282 201 L C 0.347 177.080 176.870 -0.229 0.000 1.051 201 L CA -0.772 53.796 54.840 -0.453 0.000 0.804 201 L CB 1.319 43.035 42.059 -0.571 0.000 1.197 201 L HN 0.445 nan 8.230 nan 0.000 0.431 202 R N 2.558 123.052 120.500 -0.010 0.000 2.532 202 R HA 0.414 4.753 4.340 -0.000 0.000 0.297 202 R C -1.536 174.895 176.300 0.219 0.000 0.984 202 R CA -0.439 55.706 56.100 0.074 0.000 0.884 202 R CB 1.675 31.833 30.300 -0.237 0.000 1.182 202 R HN 0.677 nan 8.270 nan 0.000 0.442 203 c N 6.242 125.001 118.600 0.265 0.000 2.273 203 c HA 0.579 5.149 4.570 -0.000 0.000 0.328 203 c C -1.028 173.054 174.090 -0.013 0.000 1.275 203 c CA -0.496 55.901 56.329 0.115 0.000 1.704 203 c CB -0.582 41.838 42.510 -0.149 0.000 2.326 203 c HN 0.876 nan 8.230 nan 0.000 0.517 204 W N 3.920 125.169 121.300 -0.084 0.000 2.570 204 W HA 0.646 5.306 4.660 -0.000 0.000 0.337 204 W C -0.101 176.362 176.519 -0.093 0.000 1.067 204 W CA -0.433 56.851 57.345 -0.102 0.000 1.229 204 W CB 1.475 30.681 29.460 -0.423 0.000 1.355 204 W HN 0.853 nan 8.180 nan 0.000 0.555 205 A N 3.829 126.823 122.820 0.290 0.000 2.353 205 A HA 0.873 5.192 4.320 -0.000 0.000 0.299 205 A C -1.536 176.299 177.584 0.419 0.000 1.089 205 A CA -0.597 51.545 52.037 0.175 0.000 0.736 205 A CB 0.730 19.648 19.000 -0.136 0.000 1.195 205 A HN 0.669 nan 8.150 nan 0.000 0.447 206 L N 1.205 122.667 121.223 0.399 0.000 2.371 206 L HA 0.712 5.052 4.340 -0.000 0.000 0.262 206 L C 1.089 178.163 176.870 0.340 0.000 1.006 206 L CA -0.400 54.683 54.840 0.404 0.000 0.818 206 L CB 2.136 44.366 42.059 0.286 0.000 1.354 206 L HN 1.311 nan 8.230 nan 0.000 0.415 207 G N 1.913 110.836 108.800 0.205 0.000 2.323 207 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 207 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 207 G C -0.419 174.571 174.900 0.151 0.000 1.040 207 G CA 0.635 45.796 45.100 0.102 0.000 0.942 207 G HN 0.548 nan 8.290 nan 0.000 0.506 208 F N -1.417 118.593 119.950 0.100 0.000 2.458 208 F HA 0.866 5.392 4.527 -0.000 0.000 0.330 208 F C -0.307 175.667 175.800 0.290 0.000 1.082 208 F CA -2.879 55.145 58.000 0.041 0.000 0.995 208 F CB 1.355 40.191 39.000 -0.274 0.000 1.170 208 F HN 0.163 nan 8.300 nan 0.000 0.478 209 Y N 3.411 123.904 120.300 0.323 0.000 2.482 209 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 209 Y C -2.848 173.353 175.900 0.502 0.000 1.091 209 Y CA -2.429 55.909 58.100 0.396 0.000 1.027 209 Y CB 2.475 41.088 38.460 0.255 0.000 1.306 209 Y HN 0.535 nan 8.280 nan 0.000 0.446 210 P HA 0.144 nan 4.420 nan 0.000 0.275 210 P C -0.130 177.139 177.300 -0.052 0.000 1.270 210 P CA 0.423 63.164 63.100 -0.599 0.000 0.791 210 P CB 0.863 32.280 31.700 -0.472 0.000 1.089 211 A N -0.888 121.694 122.820 -0.397 0.000 2.067 211 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 211 A C 1.125 178.679 177.584 -0.050 0.000 1.158 211 A CA 0.973 52.690 52.037 -0.534 0.000 0.661 211 A CB -1.044 17.210 19.000 -1.244 0.000 0.801 211 A HN 0.589 nan 8.150 nan 0.000 0.452 212 E N -0.052 120.111 120.200 -0.061 0.000 2.415 212 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 212 E C -0.527 176.133 176.600 0.101 0.000 0.995 212 E CA 0.413 56.795 56.400 -0.030 0.000 0.915 212 E CB 0.099 29.735 29.700 -0.108 0.000 0.951 212 E HN 0.406 nan 8.360 nan 0.000 0.449 213 I N 2.677 123.274 120.570 0.045 0.000 2.842 213 I HA 0.291 4.461 4.170 -0.000 0.000 0.296 213 I C -1.483 174.596 176.117 -0.064 0.000 1.538 213 I CA -0.307 60.990 61.300 -0.004 0.000 0.994 213 I CB 2.174 40.070 38.000 -0.173 0.000 1.372 213 I HN 0.492 nan 8.210 nan 0.000 0.478 214 T N 6.675 121.180 114.554 -0.081 0.000 2.841 214 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 214 T C -0.917 173.725 174.700 -0.098 0.000 0.991 214 T CA -0.446 61.607 62.100 -0.078 0.000 0.966 214 T CB 1.413 70.246 68.868 -0.058 0.000 0.962 214 T HN 0.295 nan 8.240 nan 0.000 0.438 215 L N 2.531 123.692 121.223 -0.103 0.000 2.362 215 L HA 0.820 5.160 4.340 -0.000 0.000 0.275 215 L C 0.012 176.811 176.870 -0.119 0.000 0.998 215 L CA -0.752 54.003 54.840 -0.142 0.000 0.820 215 L CB 2.188 44.153 42.059 -0.158 0.000 1.270 215 L HN 0.623 nan 8.230 nan 0.000 0.415 216 T N 0.998 115.459 114.554 -0.154 0.000 2.993 216 T HA 0.469 4.819 4.350 -0.000 0.000 0.312 216 T C -1.821 172.829 174.700 -0.083 0.000 1.115 216 T CA -0.335 61.727 62.100 -0.063 0.000 1.027 216 T CB 0.792 69.656 68.868 -0.005 0.000 1.116 216 T HN 0.405 nan 8.240 nan 0.000 0.464 217 W N 2.923 124.301 121.300 0.130 0.000 2.438 217 W HA 0.630 5.289 4.660 -0.000 0.000 0.324 217 W C 0.429 177.052 176.519 0.173 0.000 1.119 217 W CA -0.512 56.938 57.345 0.175 0.000 1.221 217 W CB 1.214 30.773 29.460 0.166 0.000 1.253 217 W HN 0.506 nan 8.180 nan 0.000 0.555 218 Q N 2.552 122.655 119.800 0.505 0.000 2.323 218 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 218 Q C -0.632 175.489 176.000 0.201 0.000 1.048 218 Q CA -1.219 54.759 55.803 0.292 0.000 0.792 218 Q CB 2.819 31.702 28.738 0.241 0.000 1.280 218 Q HN 0.364 nan 8.270 nan 0.000 0.441 219 R N 2.793 123.296 120.500 0.006 0.000 2.233 219 R HA 0.079 4.418 4.340 -0.000 0.000 0.334 219 R C -0.723 175.485 176.300 -0.153 0.000 1.037 219 R CA 0.137 56.061 56.100 -0.292 0.000 0.920 219 R CB 0.037 30.061 30.300 -0.460 0.000 1.137 219 R HN 0.838 nan 8.270 nan 0.000 0.492 220 D N 2.234 122.577 120.400 -0.096 0.000 2.983 220 D HA -0.230 4.410 4.640 -0.000 0.000 0.225 220 D C 0.602 176.904 176.300 0.003 0.000 1.174 220 D CA 1.603 55.584 54.000 -0.032 0.000 0.831 220 D CB -1.290 39.478 40.800 -0.053 0.000 1.104 220 D HN 0.872 nan 8.370 nan 0.000 0.421 221 G N -1.545 107.273 108.800 0.029 0.000 2.541 221 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 221 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 221 G C -0.116 174.790 174.900 0.010 0.000 1.026 221 G CA -0.055 45.060 45.100 0.026 0.000 0.687 221 G HN 0.493 nan 8.290 nan 0.000 0.492 222 E N 2.028 122.229 120.200 0.002 0.000 2.366 222 E HA 0.322 4.672 4.350 -0.000 0.000 0.266 222 E C -0.504 176.115 176.600 0.031 0.000 1.015 222 E CA -0.081 56.321 56.400 0.004 0.000 0.906 222 E CB 1.163 30.859 29.700 -0.008 0.000 0.979 222 E HN 0.389 nan 8.360 nan 0.000 0.443 223 D N 2.208 122.625 120.400 0.029 0.000 2.351 223 D HA -0.011 4.629 4.640 -0.000 0.000 0.251 223 D C -0.146 176.205 176.300 0.085 0.000 1.137 223 D CA -0.101 53.933 54.000 0.056 0.000 0.879 223 D CB 0.633 41.444 40.800 0.019 0.000 1.181 223 D HN 0.040 nan 8.370 nan 0.000 0.448 224 Q N 2.995 122.885 119.800 0.150 0.000 2.823 224 Q HA 0.081 4.421 4.340 -0.000 0.000 0.370 224 Q C 0.898 176.978 176.000 0.134 0.000 1.110 224 Q CA -0.070 55.826 55.803 0.154 0.000 0.990 224 Q CB 0.082 28.959 28.738 0.233 0.000 1.383 224 Q HN 0.521 nan 8.270 nan 0.000 0.430 225 T N 0.271 114.879 114.554 0.090 0.000 2.822 225 T HA -0.233 4.117 4.350 -0.000 0.000 0.270 225 T C 1.519 176.254 174.700 0.059 0.000 1.064 225 T CA 1.662 63.803 62.100 0.068 0.000 1.131 225 T CB 0.202 69.093 68.868 0.038 0.000 0.858 225 T HN 0.447 nan 8.240 nan 0.000 0.483 226 Q N -0.326 119.506 119.800 0.053 0.000 2.353 226 Q HA 0.018 4.358 4.340 -0.000 0.000 0.240 226 Q C 0.271 176.292 176.000 0.035 0.000 0.868 226 Q CA 0.148 55.973 55.803 0.037 0.000 0.944 226 Q CB 0.659 29.413 28.738 0.025 0.000 1.104 226 Q HN 0.261 nan 8.270 nan 0.000 0.531 227 D N 1.054 121.480 120.400 0.043 0.000 2.370 227 D HA 0.087 4.727 4.640 -0.000 0.000 0.230 227 D C -0.711 175.594 176.300 0.007 0.000 1.143 227 D CA 0.346 54.358 54.000 0.020 0.000 0.834 227 D CB 0.602 41.415 40.800 0.021 0.000 0.944 227 D HN 0.007 nan 8.370 nan 0.000 0.504 228 T N 0.322 114.906 114.554 0.049 0.000 2.823 228 T HA 0.286 4.635 4.350 -0.000 0.000 0.279 228 T C -0.125 174.622 174.700 0.078 0.000 0.998 228 T CA -0.697 61.456 62.100 0.088 0.000 0.994 228 T CB 2.481 71.474 68.868 0.209 0.000 0.960 228 T HN -0.029 nan 8.240 nan 0.000 0.448 229 E N 2.263 122.524 120.200 0.102 0.000 2.191 229 E HA 0.600 4.949 4.350 -0.000 0.000 0.278 229 E C -1.572 175.082 176.600 0.089 0.000 0.972 229 E CA -0.804 55.654 56.400 0.097 0.000 0.804 229 E CB 0.940 30.731 29.700 0.151 0.000 1.110 229 E HN 0.318 nan 8.360 nan 0.000 0.394 230 L N 5.550 126.721 121.223 -0.087 0.000 2.505 230 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 230 L C -1.057 175.556 176.870 -0.428 0.000 0.954 230 L CA -0.774 53.919 54.840 -0.245 0.000 0.852 230 L CB 1.755 43.747 42.059 -0.111 0.000 1.282 230 L HN 0.439 nan 8.230 nan 0.000 0.403 231 V N 0.957 120.408 119.914 -0.772 0.000 2.997 231 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 231 V C 0.261 176.126 176.094 -0.381 0.000 1.066 231 V CA -0.720 61.203 62.300 -0.628 0.000 1.039 231 V CB 1.237 32.532 31.823 -0.880 0.000 1.081 231 V HN 0.819 nan 8.190 nan 0.000 0.467 232 E N 1.050 121.100 120.200 -0.250 0.000 2.398 232 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 232 E C 0.072 176.597 176.600 -0.125 0.000 1.046 232 E CA -0.068 56.239 56.400 -0.156 0.000 0.908 232 E CB 0.496 30.130 29.700 -0.110 0.000 0.963 232 E HN 0.840 nan 8.360 nan 0.000 0.431 233 T N 2.742 117.253 114.554 -0.071 0.000 2.903 233 T HA 0.143 4.493 4.350 -0.000 0.000 0.314 233 T C 0.274 175.001 174.700 0.045 0.000 1.078 233 T CA 0.083 62.190 62.100 0.012 0.000 1.114 233 T CB 0.274 69.139 68.868 -0.004 0.000 0.987 233 T HN 0.474 nan 8.240 nan 0.000 0.548 234 R N 1.637 122.224 120.500 0.145 0.000 2.698 234 R HA 0.554 4.894 4.340 -0.000 0.000 0.275 234 R C -3.346 173.102 176.300 0.247 0.000 1.001 234 R CA -2.336 53.864 56.100 0.166 0.000 0.896 234 R CB 1.389 31.751 30.300 0.102 0.000 1.218 234 R HN 0.292 nan 8.270 nan 0.000 0.462 235 P HA 0.093 nan 4.420 nan 0.000 0.275 235 P C -0.096 177.157 177.300 -0.078 0.000 1.227 235 P CA -0.172 62.895 63.100 -0.055 0.000 0.781 235 P CB 1.663 33.341 31.700 -0.037 0.000 0.906 236 A N 2.787 125.498 122.820 -0.182 0.000 1.975 236 A HA 0.303 4.623 4.320 -0.000 0.000 0.215 236 A C 1.656 179.194 177.584 -0.078 0.000 1.170 236 A CA 1.546 53.529 52.037 -0.089 0.000 0.656 236 A CB -1.237 17.701 19.000 -0.105 0.000 0.821 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N -0.258 108.467 108.800 -0.125 0.000 2.201 237 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.212 237 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.212 237 G C 0.300 175.149 174.900 -0.086 0.000 0.994 237 G CA 0.864 45.914 45.100 -0.084 0.000 0.644 237 G HN 0.803 nan 8.290 nan 0.000 0.508 238 D N -0.504 119.832 120.400 -0.106 0.000 2.431 238 D HA 0.457 5.097 4.640 -0.000 0.000 0.213 238 D C 1.660 177.899 176.300 -0.101 0.000 1.130 238 D CA 0.663 54.612 54.000 -0.083 0.000 0.834 238 D CB -0.086 40.678 40.800 -0.060 0.000 0.985 238 D HN 1.535 nan 8.370 nan 0.000 0.504 239 G N -0.293 108.413 108.800 -0.157 0.000 2.211 239 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.201 239 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.201 239 G C 0.462 175.236 174.900 -0.209 0.000 0.997 239 G CA 0.211 45.219 45.100 -0.153 0.000 0.652 239 G HN 0.759 nan 8.290 nan 0.000 0.500 240 T N -1.505 112.866 114.554 -0.305 0.000 2.870 240 T HA 0.853 5.202 4.350 -0.000 0.000 0.277 240 T C -0.139 174.092 174.700 -0.782 0.000 1.000 240 T CA -0.853 61.053 62.100 -0.324 0.000 0.982 240 T CB 2.295 71.091 68.868 -0.121 0.000 1.249 240 T HN 0.345 nan 8.240 nan 0.000 0.589 241 F N -0.452 119.248 119.950 -0.416 0.000 2.679 241 F HA 0.691 5.218 4.527 -0.000 0.000 0.341 241 F C 0.192 175.669 175.800 -0.539 0.000 1.095 241 F CA -1.028 56.635 58.000 -0.562 0.000 1.004 241 F CB 2.150 40.684 39.000 -0.776 0.000 1.388 241 F HN 0.547 nan 8.300 nan 0.000 0.505 242 Q N 0.711 120.544 119.800 0.056 0.000 2.418 242 Q HA 0.558 4.898 4.340 -0.000 0.000 0.282 242 Q C -1.603 174.655 176.000 0.430 0.000 1.044 242 Q CA -1.252 54.776 55.803 0.375 0.000 0.813 242 Q CB 3.816 32.742 28.738 0.314 0.000 1.428 242 Q HN 0.516 nan 8.270 nan 0.000 0.402 243 K N 1.571 122.241 120.400 0.450 0.000 2.598 243 K HA 0.444 4.764 4.320 -0.000 0.000 0.271 243 K C -2.012 174.644 176.600 0.093 0.000 0.947 243 K CA -0.568 55.817 56.287 0.163 0.000 0.854 243 K CB 1.795 34.384 32.500 0.149 0.000 1.401 243 K HN 0.737 nan 8.250 nan 0.000 0.415 244 W N 1.309 122.499 121.300 -0.182 0.000 3.031 244 W HA 0.841 5.501 4.660 -0.000 0.000 0.337 244 W C -1.814 174.566 176.519 -0.232 0.000 1.187 244 W CA -1.079 56.034 57.345 -0.387 0.000 1.166 244 W CB 1.437 30.284 29.460 -1.021 0.000 1.437 244 W HN 0.681 nan 8.180 nan 0.000 0.551 245 A N 1.295 124.328 122.820 0.355 0.000 2.475 245 A HA 0.943 5.263 4.320 -0.000 0.000 0.301 245 A C -1.479 176.520 177.584 0.691 0.000 1.059 245 A CA -0.507 51.785 52.037 0.425 0.000 0.710 245 A CB 1.498 20.627 19.000 0.214 0.000 1.288 245 A HN 1.487 nan 8.150 nan 0.000 0.408 246 A N 0.602 123.782 122.820 0.601 0.000 2.549 246 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 246 A C -0.653 176.860 177.584 -0.119 0.000 1.061 246 A CA -0.027 52.152 52.037 0.237 0.000 0.690 246 A CB 1.266 20.289 19.000 0.038 0.000 1.287 246 A HN 2.263 nan 8.150 nan 0.000 0.402 247 V N -0.963 118.609 119.914 -0.569 0.000 3.040 247 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 247 V C -0.388 175.381 176.094 -0.541 0.000 1.115 247 V CA -0.933 61.019 62.300 -0.581 0.000 0.998 247 V CB 1.414 32.728 31.823 -0.847 0.000 1.042 247 V HN 0.799 nan 8.190 nan 0.000 0.433 248 V N 2.026 121.697 119.914 -0.405 0.000 2.481 248 V HA 0.658 4.778 4.120 -0.000 0.000 0.286 248 V C -0.096 175.724 176.094 -0.457 0.000 1.042 248 V CA -0.271 61.807 62.300 -0.369 0.000 0.928 248 V CB 1.439 33.123 31.823 -0.232 0.000 0.986 248 V HN 0.757 nan 8.190 nan 0.000 0.462 249 V N 5.990 125.623 119.914 -0.469 0.000 2.789 249 V HA 0.420 4.540 4.120 -0.000 0.000 0.311 249 V C -2.590 173.374 176.094 -0.215 0.000 1.073 249 V CA -2.126 59.886 62.300 -0.480 0.000 0.921 249 V CB 2.603 33.998 31.823 -0.714 0.000 1.009 249 V HN 0.725 nan 8.190 nan 0.000 0.426 250 P HA 0.111 nan 4.420 nan 0.000 0.270 250 P C -0.086 177.233 177.300 0.032 0.000 1.242 250 P CA -0.063 63.055 63.100 0.030 0.000 0.768 250 P CB 0.215 31.973 31.700 0.096 0.000 0.820 251 S N 2.728 118.441 115.700 0.023 0.000 2.507 251 S HA 0.358 4.828 4.470 -0.000 0.000 0.299 251 S C 1.247 175.899 174.600 0.086 0.000 1.214 251 S CA 0.333 58.566 58.200 0.056 0.000 1.137 251 S CB -0.925 62.307 63.200 0.052 0.000 1.009 251 S HN 0.839 nan 8.310 nan 0.000 0.512 252 G N 2.678 111.538 108.800 0.101 0.000 2.559 252 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.202 252 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.202 252 G C -0.069 174.902 174.900 0.119 0.000 0.992 252 G CA -0.222 44.938 45.100 0.101 0.000 0.764 252 G HN 0.630 nan 8.290 nan 0.000 0.525 253 E N -0.123 120.164 120.200 0.145 0.000 2.968 253 E HA 0.225 4.575 4.350 -0.000 0.000 0.202 253 E C 0.938 177.708 176.600 0.284 0.000 0.979 253 E CA -0.206 56.311 56.400 0.194 0.000 1.192 253 E CB 0.615 30.441 29.700 0.211 0.000 1.059 253 E HN 0.276 nan 8.360 nan 0.000 0.470 254 E N 1.287 121.632 120.200 0.242 0.000 2.209 254 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 254 E C 1.885 178.718 176.600 0.387 0.000 0.993 254 E CA 1.040 57.607 56.400 0.278 0.000 0.819 254 E CB 0.044 29.918 29.700 0.290 0.000 0.745 254 E HN 0.287 nan 8.360 nan 0.000 0.477 255 Q N 0.636 120.620 119.800 0.307 0.000 2.079 255 Q HA -0.164 4.175 4.340 -0.000 0.000 0.200 255 Q C 1.989 178.115 176.000 0.210 0.000 0.974 255 Q CA 1.094 57.042 55.803 0.242 0.000 0.840 255 Q CB 0.037 28.868 28.738 0.155 0.000 0.898 255 Q HN 0.182 nan 8.270 nan 0.000 0.430 256 R N -0.548 120.051 120.500 0.165 0.000 2.133 256 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 256 R C 0.156 176.413 176.300 -0.071 0.000 1.151 256 R CA 1.016 57.115 56.100 -0.002 0.000 0.971 256 R CB -0.275 29.936 30.300 -0.147 0.000 0.866 256 R HN 0.266 nan 8.270 nan 0.000 0.447 257 Y N 0.537 120.930 120.300 0.154 0.000 2.335 257 Y HA 0.072 4.622 4.550 -0.000 0.000 0.331 257 Y C 0.788 176.900 175.900 0.355 0.000 1.094 257 Y CA -0.201 58.041 58.100 0.237 0.000 1.253 257 Y CB 1.152 39.681 38.460 0.114 0.000 1.203 257 Y HN -0.042 nan 8.280 nan 0.000 0.508 258 T N 0.375 115.218 114.554 0.481 0.000 2.887 258 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 258 T C -0.859 173.923 174.700 0.136 0.000 1.021 258 T CA -0.872 61.385 62.100 0.262 0.000 1.000 258 T CB 1.347 70.286 68.868 0.118 0.000 1.034 258 T HN 0.758 nan 8.240 nan 0.000 0.467 259 c N 3.354 121.784 118.600 -0.284 0.000 2.391 259 c HA 0.696 5.266 4.570 -0.000 0.000 0.339 259 c C -0.737 172.959 174.090 -0.656 0.000 1.205 259 c CA -0.335 55.572 56.329 -0.702 0.000 1.937 259 c CB -0.044 41.927 42.510 -0.897 0.000 2.341 259 c HN 1.027 nan 8.230 nan 0.000 0.516 260 H N 3.594 122.482 119.070 -0.304 0.000 2.744 260 H HA 0.480 5.036 4.556 -0.000 0.000 0.339 260 H C -1.037 174.186 175.328 -0.176 0.000 1.004 260 H CA -0.265 55.681 56.048 -0.170 0.000 1.257 260 H CB 1.807 31.504 29.762 -0.107 0.000 1.552 260 H HN 0.462 nan 8.280 nan 0.000 0.522 261 V N 4.150 124.030 119.914 -0.057 0.000 2.417 261 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 261 V C -0.208 175.866 176.094 -0.033 0.000 1.024 261 V CA -0.711 61.541 62.300 -0.080 0.000 0.861 261 V CB 1.983 33.740 31.823 -0.111 0.000 0.985 261 V HN 0.701 nan 8.190 nan 0.000 0.436 262 Q N 4.163 123.941 119.800 -0.037 0.000 2.330 262 Q HA 0.590 4.930 4.340 -0.000 0.000 0.269 262 Q C -1.133 174.880 176.000 0.023 0.000 1.022 262 Q CA -0.573 55.224 55.803 -0.009 0.000 0.796 262 Q CB 2.682 31.406 28.738 -0.024 0.000 1.271 262 Q HN 0.831 nan 8.270 nan 0.000 0.450 263 H N 1.231 120.258 119.070 -0.071 0.000 3.079 263 H HA 0.039 4.595 4.556 -0.000 0.000 0.356 263 H C -0.069 175.250 175.328 -0.014 0.000 1.221 263 H CA -0.187 55.825 56.048 -0.060 0.000 1.185 263 H CB 2.084 31.792 29.762 -0.090 0.000 1.882 263 H HN 0.895 nan 8.280 nan 0.000 0.543 264 E N 2.433 122.298 120.200 -0.558 0.000 2.130 264 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 264 E C 1.472 178.049 176.600 -0.039 0.000 0.998 264 E CA 1.677 57.910 56.400 -0.279 0.000 0.806 264 E CB -0.288 29.211 29.700 -0.335 0.000 0.738 264 E HN 0.756 nan 8.360 nan 0.000 0.459 265 G N 0.276 109.188 108.800 0.186 0.000 2.848 265 G HA2 0.022 3.982 3.960 -0.000 0.000 0.208 265 G HA3 0.022 3.982 3.960 -0.000 0.000 0.208 265 G C 0.455 175.467 174.900 0.186 0.000 1.152 265 G CA -0.210 45.048 45.100 0.262 0.000 0.789 265 G HN 0.085 nan 8.290 nan 0.000 0.531 266 L N 0.901 122.221 121.223 0.162 0.000 2.265 266 L HA 0.255 4.595 4.340 -0.000 0.000 0.288 266 L C -1.207 175.699 176.870 0.059 0.000 1.058 266 L CA -1.771 53.127 54.840 0.097 0.000 0.809 266 L CB 1.951 44.060 42.059 0.083 0.000 1.179 266 L HN -0.071 nan 8.230 nan 0.000 0.429 267 P HA -0.131 nan 4.420 nan 0.000 0.217 267 P C -0.138 177.177 177.300 0.026 0.000 1.148 267 P CA 1.300 64.421 63.100 0.034 0.000 0.828 267 P CB 0.198 31.918 31.700 0.033 0.000 0.783 268 K N -1.587 118.830 120.400 0.028 0.000 2.527 268 K HA 0.392 4.712 4.320 -0.000 0.000 0.260 268 K C -3.028 173.588 176.600 0.027 0.000 0.937 268 K CA -2.376 53.926 56.287 0.024 0.000 0.826 268 K CB 1.633 34.147 32.500 0.022 0.000 1.359 268 K HN -0.342 nan 8.250 nan 0.000 0.434 269 P HA 0.067 nan 4.420 nan 0.000 0.268 269 P C -0.662 176.657 177.300 0.031 0.000 1.204 269 P CA -0.057 63.061 63.100 0.031 0.000 0.768 269 P CB 0.410 32.134 31.700 0.039 0.000 0.842 270 L N 2.400 123.628 121.223 0.009 0.000 2.453 270 L HA 0.324 4.664 4.340 -0.000 0.000 0.261 270 L C 0.550 177.385 176.870 -0.058 0.000 1.179 270 L CA 0.373 55.203 54.840 -0.017 0.000 0.813 270 L CB 0.312 42.352 42.059 -0.031 0.000 1.110 270 L HN 0.337 nan 8.230 nan 0.000 0.466 271 T N 2.968 117.462 114.554 -0.101 0.000 3.089 271 T HA 0.442 4.792 4.350 -0.000 0.000 0.340 271 T C -0.222 174.367 174.700 -0.185 0.000 1.008 271 T CA -0.503 61.450 62.100 -0.246 0.000 1.096 271 T CB 0.445 69.228 68.868 -0.142 0.000 1.024 271 T HN 0.249 nan 8.240 nan 0.000 0.477 272 L N 2.153 123.253 121.223 -0.205 0.000 2.439 272 L HA 0.815 5.155 4.340 -0.000 0.000 0.259 272 L C 0.306 177.173 176.870 -0.005 0.000 1.129 272 L CA -1.048 53.750 54.840 -0.071 0.000 0.803 272 L CB 0.840 42.877 42.059 -0.036 0.000 1.161 272 L HN 0.324 nan 8.230 nan 0.000 0.462 273 R N 0.643 121.202 120.500 0.098 0.000 2.535 273 R HA 0.150 4.490 4.340 -0.000 0.000 0.274 273 R C -1.313 175.138 176.300 0.252 0.000 1.090 273 R CA -0.518 55.689 56.100 0.179 0.000 0.930 273 R CB 0.959 31.319 30.300 0.100 0.000 1.223 273 R HN 0.648 nan 8.270 nan 0.000 0.441 274 W N 6.400 127.794 121.300 0.157 0.000 1.828 274 W HA 0.286 4.946 4.660 -0.000 0.000 0.470 274 W C -0.940 175.627 176.519 0.080 0.000 0.786 274 W CA 0.288 57.710 57.345 0.128 0.000 1.816 274 W CB 0.092 29.644 29.460 0.153 0.000 1.798 274 W HN 0.691 nan 8.180 nan 0.000 0.252 275 E N 4.987 125.079 120.200 -0.180 0.000 2.400 275 E HA 0.188 4.538 4.350 -0.000 0.000 0.285 275 E C -2.623 173.864 176.600 -0.189 0.000 1.005 275 E CA -1.812 54.460 56.400 -0.214 0.000 0.816 275 E CB 1.667 31.336 29.700 -0.051 0.000 1.220 275 E HN -0.155 nan 8.360 nan 0.000 0.426 276 P HA 0.091 nan 4.420 nan 0.000 0.247 276 P C -0.257 176.993 177.300 -0.083 0.000 1.147 276 P CA 1.462 64.477 63.100 -0.142 0.000 0.964 276 P CB -0.006 31.620 31.700 -0.123 0.000 0.944 277 G N 1.594 110.354 108.800 -0.067 0.000 2.743 277 G HA2 0.101 4.061 3.960 -0.000 0.000 0.192 277 G HA3 0.101 4.061 3.960 -0.000 0.000 0.192 277 G C 0.059 174.947 174.900 -0.019 0.000 1.077 277 G CA -0.202 44.877 45.100 -0.035 0.000 0.956 277 G HN 0.375 nan 8.290 nan 0.000 0.556 278 S N -1.795 113.897 115.700 -0.012 0.000 4.712 278 S HA 0.392 4.862 4.470 -0.000 0.000 0.036 278 S C 1.237 175.870 174.600 0.054 0.000 0.862 278 S CA 0.889 59.099 58.200 0.016 0.000 0.894 278 S CB -1.044 62.167 63.200 0.019 0.000 0.319 278 S HN 2.386 nan 8.310 nan 0.000 0.805 279 G N 0.058 108.891 108.800 0.055 0.000 3.609 279 G HA2 0.443 4.403 3.960 -0.000 0.000 0.219 279 G HA3 0.443 4.403 3.960 -0.000 0.000 0.219 279 G C 0.285 175.252 174.900 0.111 0.000 0.951 279 G CA 0.392 45.574 45.100 0.136 0.000 0.867 279 G HN 1.599 nan 8.290 nan 0.000 0.478 280 G N -0.468 108.316 108.800 -0.026 0.000 3.100 280 G HA2 0.542 4.502 3.960 -0.000 0.000 0.233 280 G HA3 0.542 4.502 3.960 -0.000 0.000 0.233 280 G C 0.134 174.932 174.900 -0.168 0.000 3.794 280 G CA 0.508 45.565 45.100 -0.072 0.000 0.453 280 G HN 1.360 nan 8.290 nan 0.000 0.329 281 G N 0.236 108.966 108.800 -0.117 0.000 4.222 281 G HA2 0.461 4.421 3.960 -0.000 0.000 0.301 281 G HA3 0.461 4.421 3.960 -0.000 0.000 0.301 281 G C 0.760 175.612 174.900 -0.081 0.000 1.171 281 G CA -0.237 44.790 45.100 -0.121 0.000 0.937 281 G HN 0.449 nan 8.290 nan 0.000 0.557 282 L N 0.673 121.853 121.223 -0.072 0.000 2.607 282 L HA 0.174 4.514 4.340 -0.000 0.000 0.228 282 L C 1.527 178.373 176.870 -0.040 0.000 1.123 282 L CA -0.013 54.798 54.840 -0.047 0.000 0.890 282 L CB -0.127 41.906 42.059 -0.043 0.000 1.103 282 L HN 0.340 nan 8.230 nan 0.000 0.468 283 N N 0.412 119.078 118.700 -0.057 0.000 2.683 283 N HA -0.044 4.695 4.740 -0.000 0.000 0.256 283 N C -0.676 174.817 175.510 -0.030 0.000 1.270 283 N CA 0.384 53.408 53.050 -0.044 0.000 0.954 283 N CB -0.298 38.150 38.487 -0.065 0.000 1.289 283 N HN 0.404 nan 8.380 nan 0.000 0.508 284 D N -1.042 119.350 120.400 -0.014 0.000 3.868 284 D HA 0.037 4.677 4.640 -0.000 0.000 0.283 284 D C -0.493 175.822 176.300 0.024 0.000 1.439 284 D CA -0.499 53.503 54.000 0.004 0.000 0.760 284 D CB -0.928 39.863 40.800 -0.016 0.000 1.335 284 D HN 0.103 nan 8.370 nan 0.000 0.737 285 I N 1.267 121.864 120.570 0.045 0.000 2.441 285 I HA 0.570 4.740 4.170 -0.000 0.000 0.287 285 I C 0.181 176.411 176.117 0.188 0.000 1.049 285 I CA 0.233 61.578 61.300 0.075 0.000 1.381 285 I CB 0.042 38.075 38.000 0.055 0.000 1.409 285 I HN 0.349 nan 8.210 nan 0.000 0.523 286 F N 0.000 119.938 119.950 -0.020 0.000 2.286 286 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 286 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 286 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 286 F HN 0.000 nan 8.300 nan 0.000 0.574