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 3h7b_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.777 174.900 -0.206 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 S N -0.126 115.414 115.700 -0.266 0.000 2.617 2 S HA 0.717 5.185 4.470 -0.003 0.000 0.269 2 S C -0.614 173.669 174.600 -0.528 0.000 1.292 2 S CA -0.427 57.630 58.200 -0.238 0.000 1.010 2 S CB 0.568 63.700 63.200 -0.113 0.000 0.944 2 S HN 0.511 nan 8.310 nan 0.000 0.536 3 H N -0.005 119.054 119.070 -0.019 0.000 2.980 3 H HA 0.597 5.151 4.556 -0.003 0.000 0.367 3 H C -0.769 174.538 175.328 -0.034 0.000 1.206 3 H CA -0.665 55.351 56.048 -0.054 0.000 1.126 3 H CB 1.912 31.580 29.762 -0.157 0.000 1.838 3 H HN 0.685 nan 8.280 nan 0.000 0.552 4 S N 1.076 116.852 115.700 0.126 0.000 2.564 4 S HA 0.599 5.067 4.470 -0.003 0.000 0.274 4 S C -0.697 173.978 174.600 0.125 0.000 1.124 4 S CA -0.963 57.298 58.200 0.102 0.000 0.869 4 S CB 2.704 65.940 63.200 0.060 0.000 1.105 4 S HN 0.610 nan 8.310 nan 0.000 0.472 5 M N 2.535 122.223 119.600 0.147 0.000 2.321 5 M HA 0.624 5.103 4.480 -0.003 0.000 0.315 5 M C -1.470 174.917 176.300 0.144 0.000 1.052 5 M CA -0.344 55.063 55.300 0.179 0.000 0.936 5 M CB 1.484 34.227 32.600 0.239 0.000 1.639 5 M HN 0.855 nan 8.290 nan 0.000 0.433 6 R N 3.600 124.138 120.500 0.063 0.000 2.626 6 R HA 0.425 4.764 4.340 -0.003 0.000 0.274 6 R C -2.141 173.970 176.300 -0.315 0.000 1.031 6 R CA -0.735 55.295 56.100 -0.117 0.000 0.898 6 R CB 2.144 32.316 30.300 -0.213 0.000 1.222 6 R HN 0.664 nan 8.270 nan 0.000 0.455 7 Y N 1.372 121.431 120.300 -0.403 0.000 2.377 7 Y HA 0.501 5.049 4.550 -0.003 0.000 0.339 7 Y C -0.430 174.896 175.900 -0.956 0.000 1.011 7 Y CA -0.552 57.201 58.100 -0.578 0.000 1.093 7 Y CB 1.486 39.568 38.460 -0.631 0.000 1.201 7 Y HN 0.387 nan 8.280 nan 0.000 0.455 8 F N 3.382 122.985 119.950 -0.578 0.000 2.540 8 F HA 0.623 5.149 4.527 -0.002 0.000 0.317 8 F C -1.171 174.185 175.800 -0.739 0.000 1.104 8 F CA -1.116 56.626 58.000 -0.430 0.000 0.913 8 F CB 1.321 40.202 39.000 -0.198 0.000 1.170 8 F HN 0.196 nan 8.300 nan 0.000 0.450 9 F N 0.569 120.544 119.950 0.042 0.000 2.547 9 F HA 0.624 5.149 4.527 -0.003 0.000 0.316 9 F C -0.239 175.422 175.800 -0.231 0.000 1.121 9 F CA -0.836 57.066 58.000 -0.164 0.000 0.911 9 F CB 2.506 41.466 39.000 -0.067 0.000 1.179 9 F HN 0.207 nan 8.300 nan 0.000 0.443 10 T N 1.453 115.876 114.554 -0.219 0.000 2.879 10 T HA 0.463 4.812 4.350 -0.003 0.000 0.290 10 T C -0.901 173.723 174.700 -0.127 0.000 0.993 10 T CA -0.727 61.296 62.100 -0.128 0.000 0.975 10 T CB 1.728 70.537 68.868 -0.099 0.000 0.981 10 T HN 0.482 nan 8.240 nan 0.000 0.439 11 S N 2.112 117.830 115.700 0.030 0.000 2.473 11 S HA 0.740 5.208 4.470 -0.003 0.000 0.307 11 S C -0.767 173.919 174.600 0.143 0.000 1.094 11 S CA -0.539 57.772 58.200 0.184 0.000 1.070 11 S CB 0.745 64.143 63.200 0.331 0.000 1.019 11 S HN 0.496 nan 8.310 nan 0.000 0.480 12 V N 4.515 124.506 119.914 0.128 0.000 2.443 12 V HA 0.448 4.566 4.120 -0.003 0.000 0.293 12 V C 0.139 176.297 176.094 0.107 0.000 1.021 12 V CA -0.923 61.437 62.300 0.099 0.000 0.848 12 V CB 1.596 33.447 31.823 0.047 0.000 0.998 12 V HN 0.970 nan 8.190 nan 0.000 0.424 13 S N 5.199 120.973 115.700 0.123 0.000 2.564 13 S HA 0.496 4.964 4.470 -0.003 0.000 0.278 13 S C 0.034 174.678 174.600 0.073 0.000 1.333 13 S CA -0.561 57.708 58.200 0.114 0.000 1.048 13 S CB 0.609 63.902 63.200 0.155 0.000 0.900 13 S HN 0.719 nan 8.310 nan 0.000 0.505 14 R N 1.914 122.451 120.500 0.063 0.000 2.629 14 R HA 0.304 4.642 4.340 -0.003 0.000 0.277 14 R C -3.011 173.312 176.300 0.038 0.000 1.637 14 R CA -1.640 54.484 56.100 0.040 0.000 1.663 14 R CB 0.868 31.188 30.300 0.034 0.000 1.228 14 R HN 0.468 nan 8.270 nan 0.000 0.632 15 P HA -0.005 nan 4.420 nan 0.000 0.262 15 P C 0.852 178.168 177.300 0.028 0.000 1.199 15 P CA 1.033 64.157 63.100 0.040 0.000 0.763 15 P CB 0.864 32.592 31.700 0.046 0.000 0.790 16 G N 3.485 112.301 108.800 0.026 0.000 2.179 16 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.260 16 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.260 16 G C 0.678 175.588 174.900 0.016 0.000 0.977 16 G CA -0.196 44.915 45.100 0.019 0.000 0.641 16 G HN 0.560 nan 8.290 nan 0.000 0.533 17 R N -0.072 120.440 120.500 0.019 0.000 2.690 17 R HA 0.492 4.830 4.340 -0.003 0.000 0.419 17 R C 1.331 177.643 176.300 0.021 0.000 1.090 17 R CA 0.520 56.630 56.100 0.016 0.000 1.064 17 R CB 0.489 30.796 30.300 0.012 0.000 1.391 17 R HN 1.382 nan 8.270 nan 0.000 0.586 18 G N 1.051 109.865 108.800 0.023 0.000 2.525 18 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.248 18 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.248 18 G C -0.543 174.379 174.900 0.037 0.000 1.238 18 G CA -0.656 44.460 45.100 0.027 0.000 0.926 18 G HN 0.247 nan 8.290 nan 0.000 0.574 19 E N 1.994 122.219 120.200 0.041 0.000 2.415 19 E HA 0.285 4.633 4.350 -0.003 0.000 0.262 19 E C -1.924 174.718 176.600 0.071 0.000 1.038 19 E CA -0.886 55.547 56.400 0.055 0.000 0.921 19 E CB 0.058 29.792 29.700 0.058 0.000 0.950 19 E HN 0.257 nan 8.360 nan 0.000 0.438 20 P HA -0.027 nan 4.420 nan 0.000 0.265 20 P C -0.099 177.285 177.300 0.141 0.000 1.187 20 P CA 0.133 63.304 63.100 0.118 0.000 0.766 20 P CB 0.396 32.183 31.700 0.145 0.000 0.820 21 R N 3.033 123.608 120.500 0.126 0.000 2.389 21 R HA 0.446 4.784 4.340 -0.003 0.000 0.295 21 R C -1.469 174.955 176.300 0.207 0.000 1.075 21 R CA 0.030 56.201 56.100 0.119 0.000 1.005 21 R CB -0.518 29.815 30.300 0.054 0.000 0.987 21 R HN 0.379 nan 8.270 nan 0.000 0.452 22 F N 6.174 126.162 119.950 0.064 0.000 2.547 22 F HA 0.578 5.103 4.527 -0.003 0.000 0.316 22 F C -1.417 174.450 175.800 0.111 0.000 1.121 22 F CA -1.057 57.010 58.000 0.112 0.000 0.911 22 F CB 1.284 40.403 39.000 0.198 0.000 1.179 22 F HN 0.327 nan 8.300 nan 0.000 0.443 23 I N 5.260 125.449 120.570 -0.634 0.000 2.569 23 I HA 0.634 4.802 4.170 -0.003 0.000 0.290 23 I C -0.810 174.976 176.117 -0.552 0.000 1.088 23 I CA -0.722 60.333 61.300 -0.408 0.000 1.047 23 I CB 1.346 39.202 38.000 -0.241 0.000 1.237 23 I HN 0.751 nan 8.210 nan 0.000 0.421 24 A N 6.374 129.038 122.820 -0.261 0.000 2.386 24 A HA 0.912 5.230 4.320 -0.003 0.000 0.311 24 A C -0.802 176.689 177.584 -0.156 0.000 1.068 24 A CA -0.543 51.359 52.037 -0.226 0.000 0.743 24 A CB 2.031 21.094 19.000 0.105 0.000 1.258 24 A HN 0.604 nan 8.150 nan 0.000 0.429 25 V N -0.684 119.110 119.914 -0.201 0.000 2.841 25 V HA 0.967 5.086 4.120 -0.003 0.000 0.310 25 V C 0.038 176.088 176.094 -0.074 0.000 1.090 25 V CA -0.159 62.065 62.300 -0.127 0.000 0.930 25 V CB 1.436 33.205 31.823 -0.090 0.000 1.014 25 V HN 1.524 nan 8.190 nan 0.000 0.425 26 G N 1.783 110.415 108.800 -0.280 0.000 2.452 26 G HA2 0.718 4.676 3.960 -0.003 0.000 0.324 26 G HA3 0.718 4.676 3.960 -0.003 0.000 0.324 26 G C -1.961 172.781 174.900 -0.263 0.000 1.214 26 G CA -0.668 44.139 45.100 -0.489 0.000 0.947 26 G HN 0.661 nan 8.290 nan 0.000 0.478 27 Y N 0.283 120.664 120.300 0.136 0.000 2.499 27 Y HA 0.527 5.076 4.550 -0.003 0.000 0.347 27 Y C -0.126 175.999 175.900 0.374 0.000 0.987 27 Y CA -0.784 57.531 58.100 0.357 0.000 1.044 27 Y CB 2.947 41.566 38.460 0.266 0.000 1.245 27 Y HN 0.365 nan 8.280 nan 0.000 0.461 28 V N 4.178 124.368 119.914 0.460 0.000 2.378 28 V HA 0.304 4.422 4.120 -0.003 0.000 0.288 28 V C -0.297 175.981 176.094 0.307 0.000 1.016 28 V CA -0.769 61.675 62.300 0.239 0.000 0.840 28 V CB 0.764 32.608 31.823 0.035 0.000 0.994 28 V HN 0.979 nan 8.190 nan 0.000 0.431 29 D N 3.282 123.833 120.400 0.251 0.000 3.685 29 D HA -0.229 4.410 4.640 -0.003 0.000 0.152 29 D C 0.492 176.952 176.300 0.267 0.000 0.966 29 D CA 1.732 55.861 54.000 0.215 0.000 1.085 29 D CB -0.322 40.630 40.800 0.252 0.000 0.521 29 D HN 0.709 nan 8.370 nan 0.000 0.543 30 D N 0.759 121.350 120.400 0.317 0.000 2.427 30 D HA 0.141 4.780 4.640 -0.003 0.000 0.224 30 D C -0.255 176.446 176.300 0.668 0.000 1.157 30 D CA 0.416 54.649 54.000 0.389 0.000 0.828 30 D CB 0.172 41.082 40.800 0.183 0.000 0.974 30 D HN 0.041 nan 8.370 nan 0.000 0.498 31 T N 1.021 115.958 114.554 0.638 0.000 2.809 31 T HA 0.145 4.493 4.350 -0.003 0.000 0.296 31 T C 0.015 174.890 174.700 0.293 0.000 1.015 31 T CA -0.546 61.843 62.100 0.481 0.000 0.954 31 T CB 2.387 71.529 68.868 0.457 0.000 0.950 31 T HN -0.021 nan 8.240 nan 0.000 0.450 32 Q N 2.620 122.359 119.800 -0.102 0.000 2.332 32 Q HA 0.255 4.594 4.340 -0.003 0.000 0.263 32 Q C -0.125 175.774 176.000 -0.168 0.000 0.979 32 Q CA -0.027 55.433 55.803 -0.573 0.000 0.885 32 Q CB 0.337 28.601 28.738 -0.790 0.000 1.218 32 Q HN 0.820 nan 8.270 nan 0.000 0.405 33 F N 2.448 122.188 119.950 -0.349 0.000 2.819 33 F HA 0.300 4.825 4.527 -0.003 0.000 0.325 33 F C -0.515 175.139 175.800 -0.244 0.000 1.041 33 F CA -0.332 57.430 58.000 -0.396 0.000 1.184 33 F CB 0.282 38.930 39.000 -0.586 0.000 1.019 33 F HN 0.186 nan 8.300 nan 0.000 0.590 34 V N 0.529 120.035 119.914 -0.679 0.000 3.114 34 V HA 0.881 4.999 4.120 -0.003 0.000 0.308 34 V C -0.915 175.031 176.094 -0.246 0.000 1.168 34 V CA -1.181 60.903 62.300 -0.360 0.000 1.015 34 V CB 1.889 33.527 31.823 -0.308 0.000 1.050 34 V HN 0.597 nan 8.190 nan 0.000 0.433 35 R N 1.470 121.920 120.500 -0.083 0.000 2.710 35 R HA 0.838 5.176 4.340 -0.003 0.000 0.270 35 R C -2.171 174.189 176.300 0.101 0.000 1.021 35 R CA -0.617 55.455 56.100 -0.046 0.000 0.889 35 R CB 1.970 32.206 30.300 -0.106 0.000 1.243 35 R HN 0.892 nan 8.270 nan 0.000 0.464 36 F N 1.409 121.334 119.950 -0.042 0.000 2.569 36 F HA 0.536 5.062 4.527 -0.002 0.000 0.312 36 F C -1.705 174.095 175.800 -0.001 0.000 1.109 36 F CA -0.789 57.222 58.000 0.018 0.000 0.919 36 F CB 2.447 41.515 39.000 0.113 0.000 1.211 36 F HN 0.775 nan 8.300 nan 0.000 0.446 37 D N 2.343 122.297 120.400 -0.742 0.000 2.686 37 D HA 0.205 4.843 4.640 -0.003 0.000 0.249 37 D C 0.386 176.242 176.300 -0.740 0.000 1.260 37 D CA -0.049 53.636 54.000 -0.524 0.000 0.910 37 D CB 1.981 42.612 40.800 -0.282 0.000 1.323 37 D HN 0.478 nan 8.370 nan 0.000 0.561 38 S N 2.517 117.958 115.700 -0.432 0.000 2.440 38 S HA -0.171 4.297 4.470 -0.003 0.000 0.238 38 S C 0.875 175.398 174.600 -0.130 0.000 1.010 38 S CA 0.926 59.012 58.200 -0.189 0.000 0.972 38 S CB -0.021 63.284 63.200 0.176 0.000 0.774 38 S HN 0.436 nan 8.310 nan 0.000 0.501 39 D N 1.789 122.109 120.400 -0.133 0.000 2.350 39 D HA 0.455 5.093 4.640 -0.003 0.000 0.213 39 D C 0.774 177.006 176.300 -0.113 0.000 1.031 39 D CA 0.516 54.463 54.000 -0.089 0.000 0.861 39 D CB 0.163 40.927 40.800 -0.061 0.000 0.926 39 D HN 0.601 nan 8.370 nan 0.000 0.520 40 A N 0.295 123.007 122.820 -0.179 0.000 2.332 40 A HA 0.585 4.904 4.320 -0.003 0.000 0.258 40 A C 1.411 178.925 177.584 -0.116 0.000 1.087 40 A CA 0.211 52.157 52.037 -0.152 0.000 0.802 40 A CB 0.720 19.608 19.000 -0.187 0.000 1.042 40 A HN 0.121 nan 8.150 nan 0.000 0.489 41 A N 0.333 123.105 122.820 -0.081 0.000 2.072 41 A HA 0.078 4.397 4.320 -0.003 0.000 0.216 41 A C 2.307 179.869 177.584 -0.036 0.000 1.156 41 A CA 1.716 53.723 52.037 -0.050 0.000 0.701 41 A CB -0.846 18.129 19.000 -0.041 0.000 0.816 41 A HN 1.549 nan 8.150 nan 0.000 0.458 42 S N -1.227 114.446 115.700 -0.046 0.000 2.383 42 S HA -0.164 4.304 4.470 -0.003 0.000 0.227 42 S C 0.877 175.499 174.600 0.037 0.000 1.026 42 S CA 1.169 59.359 58.200 -0.017 0.000 0.981 42 S CB -0.301 62.877 63.200 -0.036 0.000 0.818 42 S HN 0.536 nan 8.310 nan 0.000 0.472 43 Q N 0.512 120.345 119.800 0.056 0.000 2.487 43 Q HA -0.116 4.223 4.340 -0.003 0.000 0.279 43 Q C -0.813 175.425 176.000 0.396 0.000 1.228 43 Q CA 0.892 56.844 55.803 0.248 0.000 0.873 43 Q CB -1.484 27.371 28.738 0.196 0.000 1.260 43 Q HN 0.676 nan 8.270 nan 0.000 0.471 44 R N -0.318 120.391 120.500 0.348 0.000 2.725 44 R HA 0.534 4.872 4.340 -0.003 0.000 0.277 44 R C 0.136 176.663 176.300 0.380 0.000 0.987 44 R CA -1.322 54.941 56.100 0.270 0.000 0.901 44 R CB 0.964 31.327 30.300 0.105 0.000 1.207 44 R HN 0.159 nan 8.270 nan 0.000 0.463 45 M N 1.743 121.531 119.600 0.312 0.000 2.252 45 M HA 0.057 4.535 4.480 -0.003 0.000 0.348 45 M C -0.482 175.933 176.300 0.192 0.000 1.334 45 M CA 1.252 56.740 55.300 0.314 0.000 1.071 45 M CB 0.291 33.069 32.600 0.296 0.000 1.763 45 M HN 0.368 nan 8.290 nan 0.000 0.452 46 E N 6.439 126.685 120.200 0.077 0.000 2.238 46 E HA 0.500 4.849 4.350 -0.003 0.000 0.267 46 E C -2.533 173.968 176.600 -0.165 0.000 0.887 46 E CA -2.120 54.168 56.400 -0.188 0.000 0.769 46 E CB 1.490 31.106 29.700 -0.139 0.000 1.187 46 E HN 0.461 nan 8.360 nan 0.000 0.416 47 P HA 0.149 nan 4.420 nan 0.000 0.275 47 P C -0.278 176.933 177.300 -0.149 0.000 1.227 47 P CA -0.314 62.716 63.100 -0.117 0.000 0.781 47 P CB 0.968 32.553 31.700 -0.192 0.000 0.906 48 R N 0.671 121.075 120.500 -0.160 0.000 2.566 48 R HA 0.491 4.830 4.340 -0.003 0.000 0.388 48 R C -0.051 176.116 176.300 -0.221 0.000 0.989 48 R CA -0.272 55.717 56.100 -0.185 0.000 1.164 48 R CB 0.778 30.960 30.300 -0.196 0.000 1.459 48 R HN 0.541 nan 8.270 nan 0.000 0.553 49 A N 1.060 123.686 122.820 -0.324 0.000 2.449 49 A HA 0.633 4.951 4.320 -0.003 0.000 0.302 49 A C -2.280 175.024 177.584 -0.467 0.000 1.048 49 A CA -1.291 50.453 52.037 -0.488 0.000 0.708 49 A CB 1.994 20.399 19.000 -0.991 0.000 1.274 49 A HN -0.189 nan 8.150 nan 0.000 0.410 50 P HA -0.095 nan 4.420 nan 0.000 0.223 50 P C 1.223 178.507 177.300 -0.026 0.000 1.151 50 P CA 1.109 64.146 63.100 -0.105 0.000 0.787 50 P CB 0.012 31.709 31.700 -0.005 0.000 0.788 51 W N -1.556 119.766 121.300 0.036 0.000 2.800 51 W HA 0.170 4.829 4.660 -0.002 0.000 0.249 51 W C 1.021 177.569 176.519 0.049 0.000 1.294 51 W CA -0.079 57.285 57.345 0.032 0.000 1.402 51 W CB -1.106 28.356 29.460 0.003 0.000 1.126 51 W HN -0.097 nan 8.180 nan 0.000 0.652 52 I N 1.538 121.996 120.570 -0.186 0.000 3.603 52 I HA -0.012 4.156 4.170 -0.003 0.000 0.297 52 I C 2.213 178.466 176.117 0.226 0.000 1.269 52 I CA 0.846 62.130 61.300 -0.026 0.000 1.361 52 I CB -0.282 37.599 38.000 -0.199 0.000 1.063 52 I HN -0.141 nan 8.210 nan 0.000 0.448 53 E N 0.171 120.467 120.200 0.160 0.000 2.160 53 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 53 E C 0.852 177.618 176.600 0.277 0.000 0.991 53 E CA 0.839 57.360 56.400 0.202 0.000 0.810 53 E CB 0.065 29.795 29.700 0.050 0.000 0.742 53 E HN 0.486 nan 8.360 nan 0.000 0.466 54 Q N 0.230 120.163 119.800 0.222 0.000 2.217 54 Q HA 0.047 4.386 4.340 -0.003 0.000 0.226 54 Q C 0.839 176.955 176.000 0.192 0.000 0.875 54 Q CA 0.134 56.056 55.803 0.199 0.000 0.974 54 Q CB 0.740 29.560 28.738 0.137 0.000 1.079 54 Q HN 0.205 nan 8.270 nan 0.000 0.463 55 E N 0.882 121.207 120.200 0.208 0.000 2.204 55 E HA -0.011 4.337 4.350 -0.003 0.000 0.194 55 E C 0.654 177.319 176.600 0.108 0.000 0.989 55 E CA 0.981 57.380 56.400 -0.002 0.000 0.824 55 E CB 0.174 29.529 29.700 -0.575 0.000 0.756 55 E HN 0.504 nan 8.360 nan 0.000 0.477 56 G N 0.611 109.581 108.800 0.284 0.000 2.663 56 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.686 56 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.686 56 G C -2.057 173.056 174.900 0.355 0.000 1.246 56 G CA -0.226 45.042 45.100 0.280 0.000 0.795 56 G HN -0.088 nan 8.290 nan 0.000 0.627 57 P HA -0.054 nan 4.420 nan 0.000 0.218 57 P C 1.312 178.753 177.300 0.234 0.000 1.149 57 P CA 1.558 64.843 63.100 0.308 0.000 0.817 57 P CB 0.272 32.094 31.700 0.203 0.000 0.785 58 E N -0.113 120.195 120.200 0.179 0.000 2.051 58 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 58 E C 2.119 178.782 176.600 0.105 0.000 0.991 58 E CA 1.208 57.687 56.400 0.131 0.000 0.799 58 E CB -1.406 28.368 29.700 0.122 0.000 0.748 58 E HN 0.197 nan 8.360 nan 0.000 0.449 59 Y N -0.786 119.496 120.300 -0.030 0.000 2.081 59 Y HA -0.252 4.296 4.550 -0.003 0.000 0.280 59 Y C 1.943 177.697 175.900 -0.244 0.000 1.163 59 Y CA 2.455 60.433 58.100 -0.204 0.000 1.135 59 Y CB -0.579 37.660 38.460 -0.368 0.000 0.970 59 Y HN 0.129 nan 8.280 nan 0.000 0.498 60 W N 0.424 121.839 121.300 0.192 0.000 2.418 60 W HA -0.121 4.538 4.660 -0.002 0.000 0.292 60 W C 2.080 178.587 176.519 -0.020 0.000 1.213 60 W CA 0.816 58.206 57.345 0.076 0.000 1.283 60 W CB -0.288 29.256 29.460 0.140 0.000 1.119 60 W HN 0.057 nan 8.180 nan 0.000 0.542 61 D N -0.472 120.046 120.400 0.198 0.000 2.117 61 D HA -0.112 4.527 4.640 -0.003 0.000 0.198 61 D C 2.411 178.712 176.300 0.000 0.000 0.982 61 D CA 1.785 55.842 54.000 0.096 0.000 0.828 61 D CB -1.102 39.748 40.800 0.084 0.000 0.967 61 D HN 0.191 nan 8.370 nan 0.000 0.464 62 G N 0.847 109.609 108.800 -0.064 0.000 2.402 62 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.216 62 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.216 62 G C 1.482 176.257 174.900 -0.209 0.000 1.162 62 G CA 0.405 45.425 45.100 -0.133 0.000 0.777 62 G HN 0.136 nan 8.290 nan 0.000 0.539 63 E N 0.502 120.514 120.200 -0.314 0.000 2.152 63 E HA -0.055 4.293 4.350 -0.003 0.000 0.192 63 E C 2.671 179.164 176.600 -0.178 0.000 0.983 63 E CA 1.004 57.212 56.400 -0.320 0.000 0.818 63 E CB -0.594 28.822 29.700 -0.473 0.000 0.758 63 E HN 0.309 nan 8.360 nan 0.000 0.467 64 T N 1.023 115.529 114.554 -0.079 0.000 2.737 64 T HA -0.100 4.248 4.350 -0.003 0.000 0.265 64 T C 1.981 176.594 174.700 -0.144 0.000 1.038 64 T CA 1.043 63.101 62.100 -0.070 0.000 1.144 64 T CB -0.037 68.853 68.868 0.037 0.000 0.866 64 T HN 0.102 nan 8.240 nan 0.000 0.434 65 R N 0.974 121.412 120.500 -0.103 0.000 2.080 65 R HA -0.088 4.250 4.340 -0.003 0.000 0.236 65 R C 2.420 178.642 176.300 -0.129 0.000 1.137 65 R CA 1.580 57.620 56.100 -0.100 0.000 0.943 65 R CB -0.047 30.210 30.300 -0.072 0.000 0.846 65 R HN 0.323 nan 8.270 nan 0.000 0.431 66 K N -0.498 119.814 120.400 -0.147 0.000 2.097 66 K HA -0.082 4.237 4.320 -0.003 0.000 0.205 66 K C 1.967 178.463 176.600 -0.173 0.000 1.050 66 K CA 1.099 57.312 56.287 -0.124 0.000 0.938 66 K CB -0.143 32.268 32.500 -0.148 0.000 0.718 66 K HN 0.067 nan 8.250 nan 0.000 0.442 67 V N 1.735 121.459 119.914 -0.317 0.000 2.667 67 V HA -0.203 3.916 4.120 -0.003 0.000 0.252 67 V C 1.694 177.533 176.094 -0.426 0.000 1.065 67 V CA 1.696 63.764 62.300 -0.387 0.000 1.083 67 V CB -0.165 31.433 31.823 -0.374 0.000 0.692 67 V HN 0.234 nan 8.190 nan 0.000 0.468 68 K N -0.199 119.933 120.400 -0.446 0.000 2.167 68 K HA 0.048 4.366 4.320 -0.003 0.000 0.203 68 K C 2.211 178.680 176.600 -0.219 0.000 1.052 68 K CA 1.154 57.220 56.287 -0.369 0.000 0.956 68 K CB -0.287 32.070 32.500 -0.239 0.000 0.735 68 K HN 0.524 nan 8.250 nan 0.000 0.451 69 A N 0.973 123.706 122.820 -0.144 0.000 1.898 69 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 69 A C 1.643 179.170 177.584 -0.094 0.000 1.181 69 A CA 1.494 53.474 52.037 -0.096 0.000 0.620 69 A CB -0.720 18.245 19.000 -0.059 0.000 0.819 69 A HN 0.236 nan 8.150 nan 0.000 0.442 70 H N -0.457 118.469 119.070 -0.240 0.000 2.319 70 H HA -0.115 4.439 4.556 -0.003 0.000 0.297 70 H C 2.608 177.693 175.328 -0.404 0.000 1.097 70 H CA 1.643 57.552 56.048 -0.231 0.000 1.285 70 H CB -0.516 29.145 29.762 -0.168 0.000 1.368 70 H HN 0.468 nan 8.280 nan 0.000 0.495 71 S N -0.407 114.898 115.700 -0.659 0.000 2.374 71 S HA -0.215 4.254 4.470 -0.003 0.000 0.227 71 S C 2.045 176.383 174.600 -0.437 0.000 1.037 71 S CA 1.389 58.931 58.200 -1.098 0.000 1.024 71 S CB -0.043 62.773 63.200 -0.640 0.000 0.861 71 S HN 0.394 nan 8.310 nan 0.000 0.456 72 Q N 0.150 119.799 119.800 -0.250 0.000 2.172 72 Q HA -0.037 4.301 4.340 -0.003 0.000 0.200 72 Q C 2.517 178.445 176.000 -0.121 0.000 0.964 72 Q CA 1.748 57.468 55.803 -0.139 0.000 0.855 72 Q CB -1.042 27.631 28.738 -0.108 0.000 0.918 72 Q HN 0.875 nan 8.270 nan 0.000 0.444 73 T N -2.286 112.173 114.554 -0.158 0.000 2.942 73 T HA -0.087 4.261 4.350 -0.003 0.000 0.265 73 T C 1.621 176.215 174.700 -0.178 0.000 1.062 73 T CA 0.810 62.805 62.100 -0.176 0.000 1.139 73 T CB -0.252 68.474 68.868 -0.238 0.000 0.883 73 T HN 0.254 nan 8.240 nan 0.000 0.468 74 H N 1.014 120.039 119.070 -0.075 0.000 2.423 74 H HA 0.104 4.659 4.556 -0.003 0.000 0.297 74 H C 2.577 177.923 175.328 0.029 0.000 1.075 74 H CA 1.437 57.504 56.048 0.031 0.000 1.342 74 H CB -0.095 29.727 29.762 0.099 0.000 1.395 74 H HN 0.394 nan 8.280 nan 0.000 0.530 75 R N 0.915 121.462 120.500 0.078 0.000 2.092 75 R HA -0.080 4.258 4.340 -0.003 0.000 0.231 75 R C 2.105 178.410 176.300 0.008 0.000 1.119 75 R CA 0.951 57.081 56.100 0.050 0.000 0.970 75 R CB 0.016 30.326 30.300 0.017 0.000 0.864 75 R HN 0.046 nan 8.270 nan 0.000 0.440 76 V N 1.364 121.258 119.914 -0.032 0.000 2.323 76 V HA -0.192 3.926 4.120 -0.003 0.000 0.244 76 V C 1.633 177.674 176.094 -0.088 0.000 1.041 76 V CA 1.918 64.181 62.300 -0.062 0.000 1.025 76 V CB -0.471 31.306 31.823 -0.078 0.000 0.656 76 V HN 0.299 nan 8.190 nan 0.000 0.451 77 D N 0.301 120.652 120.400 -0.082 0.000 2.133 77 D HA -0.179 4.460 4.640 -0.003 0.000 0.195 77 D C 2.095 178.320 176.300 -0.125 0.000 0.997 77 D CA 1.306 55.243 54.000 -0.105 0.000 0.840 77 D CB -0.314 40.482 40.800 -0.006 0.000 0.947 77 D HN 0.327 nan 8.370 nan 0.000 0.452 78 L N 0.167 121.377 121.223 -0.022 0.000 2.083 78 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 78 L C 2.510 179.335 176.870 -0.075 0.000 1.083 78 L CA 1.428 56.267 54.840 -0.001 0.000 0.752 78 L CB -0.537 41.586 42.059 0.107 0.000 0.899 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 G N -1.267 107.485 108.800 -0.081 0.000 2.408 79 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.217 79 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.217 79 G C 1.562 176.345 174.900 -0.195 0.000 1.150 79 G CA 1.119 46.159 45.100 -0.100 0.000 0.776 79 G HN 0.284 nan 8.290 nan 0.000 0.542 80 T N 1.496 115.875 114.554 -0.292 0.000 2.737 80 T HA -0.019 4.329 4.350 -0.003 0.000 0.265 80 T C 2.437 176.690 174.700 -0.746 0.000 1.038 80 T CA 0.828 62.619 62.100 -0.515 0.000 1.144 80 T CB -0.233 68.295 68.868 -0.566 0.000 0.866 80 T HN 0.133 nan 8.240 nan 0.000 0.434 81 L N 0.482 121.325 121.223 -0.633 0.000 2.079 81 L HA -0.093 4.245 4.340 -0.003 0.000 0.210 81 L C 2.887 179.615 176.870 -0.237 0.000 1.081 81 L CA 1.305 55.790 54.840 -0.591 0.000 0.752 81 L CB -0.470 40.954 42.059 -1.058 0.000 0.896 81 L HN 0.148 nan 8.230 nan 0.000 0.433 82 R N 0.008 120.392 120.500 -0.193 0.000 2.091 82 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 82 R C 2.258 178.549 176.300 -0.014 0.000 1.136 82 R CA 1.576 57.638 56.100 -0.063 0.000 0.959 82 R CB -0.486 29.779 30.300 -0.058 0.000 0.856 82 R HN 0.436 nan 8.270 nan 0.000 0.437 83 G N -0.586 108.166 108.800 -0.080 0.000 2.402 83 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.216 83 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.216 83 G C 0.984 175.921 174.900 0.062 0.000 1.162 83 G CA 0.391 45.475 45.100 -0.026 0.000 0.777 83 G HN 0.268 nan 8.290 nan 0.000 0.539 84 Y N -0.124 120.108 120.300 -0.114 0.000 2.207 84 Y HA -0.041 4.507 4.550 -0.003 0.000 0.287 84 Y C 2.072 177.809 175.900 -0.272 0.000 1.156 84 Y CA 0.157 58.120 58.100 -0.229 0.000 1.182 84 Y CB -0.732 37.506 38.460 -0.369 0.000 0.979 84 Y HN 0.309 nan 8.280 nan 0.000 0.521 85 Y N -0.388 120.008 120.300 0.159 0.000 2.468 85 Y HA 0.131 4.679 4.550 -0.003 0.000 0.268 85 Y C 0.901 176.850 175.900 0.082 0.000 1.177 85 Y CA -0.168 58.010 58.100 0.129 0.000 1.265 85 Y CB -0.373 38.195 38.460 0.179 0.000 1.103 85 Y HN 0.083 nan 8.280 nan 0.000 0.522 86 N N 1.304 120.100 118.700 0.160 0.000 2.740 86 N HA -0.234 4.504 4.740 -0.003 0.000 0.248 86 N C -0.758 174.816 175.510 0.106 0.000 1.062 86 N CA 0.505 53.617 53.050 0.104 0.000 0.704 86 N CB -0.902 37.635 38.487 0.083 0.000 0.968 86 N HN 0.473 nan 8.380 nan 0.000 0.547 87 Q N -0.192 119.670 119.800 0.104 0.000 2.227 87 Q HA 0.430 4.768 4.340 -0.003 0.000 0.245 87 Q C 0.324 176.372 176.000 0.080 0.000 0.926 87 Q CA -0.446 55.410 55.803 0.089 0.000 0.895 87 Q CB 1.316 30.066 28.738 0.020 0.000 1.230 87 Q HN 0.408 nan 8.270 nan 0.000 0.450 88 S N 0.591 116.353 115.700 0.103 0.000 2.600 88 S HA -0.009 4.459 4.470 -0.003 0.000 0.265 88 S C 0.739 175.402 174.600 0.104 0.000 1.325 88 S CA -0.160 58.094 58.200 0.090 0.000 1.002 88 S CB 1.000 64.249 63.200 0.080 0.000 0.921 88 S HN 0.765 nan 8.310 nan 0.000 0.554 89 E N 1.357 121.603 120.200 0.077 0.000 2.358 89 E HA 0.081 4.429 4.350 -0.003 0.000 0.195 89 E C 1.760 178.411 176.600 0.085 0.000 1.010 89 E CA 0.707 57.152 56.400 0.075 0.000 0.856 89 E CB -0.214 29.515 29.700 0.049 0.000 0.795 89 E HN 0.777 nan 8.360 nan 0.000 0.504 90 A N 0.501 123.367 122.820 0.077 0.000 2.178 90 A HA 0.202 4.520 4.320 -0.003 0.000 0.211 90 A C 1.184 178.801 177.584 0.056 0.000 1.157 90 A CA 0.546 52.619 52.037 0.058 0.000 0.780 90 A CB 0.060 19.084 19.000 0.040 0.000 0.828 90 A HN 0.213 nan 8.150 nan 0.000 0.476 91 G N -0.560 108.295 108.800 0.091 0.000 2.425 91 G HA2 0.420 4.378 3.960 -0.003 0.000 0.302 91 G HA3 0.420 4.378 3.960 -0.003 0.000 0.302 91 G C -0.146 174.731 174.900 -0.038 0.000 1.159 91 G CA 0.097 45.201 45.100 0.007 0.000 0.865 91 G HN 0.178 nan 8.290 nan 0.000 0.515 92 S N 0.464 116.056 115.700 -0.181 0.000 2.513 92 S HA 0.433 4.901 4.470 -0.003 0.000 0.276 92 S C -0.282 174.075 174.600 -0.406 0.000 1.254 92 S CA -0.681 57.429 58.200 -0.150 0.000 1.053 92 S CB 0.048 63.190 63.200 -0.097 0.000 0.958 92 S HN 0.573 nan 8.310 nan 0.000 0.491 93 H N 1.997 121.087 119.070 0.032 0.000 2.834 93 H HA 0.489 5.043 4.556 -0.003 0.000 0.369 93 H C -0.677 174.679 175.328 0.047 0.000 1.174 93 H CA -0.657 55.395 56.048 0.006 0.000 1.165 93 H CB 2.001 31.818 29.762 0.092 0.000 1.820 93 H HN 0.495 nan 8.280 nan 0.000 0.558 94 T N 1.753 116.380 114.554 0.121 0.000 2.879 94 T HA 0.305 4.654 4.350 -0.003 0.000 0.290 94 T C -0.348 174.466 174.700 0.189 0.000 0.993 94 T CA -0.568 61.596 62.100 0.107 0.000 0.975 94 T CB 1.587 70.465 68.868 0.016 0.000 0.981 94 T HN 0.157 nan 8.240 nan 0.000 0.439 95 V N 3.901 123.937 119.914 0.204 0.000 2.513 95 V HA 0.527 4.645 4.120 -0.003 0.000 0.299 95 V C -0.371 175.727 176.094 0.008 0.000 1.035 95 V CA -0.606 61.789 62.300 0.158 0.000 0.889 95 V CB 1.852 33.817 31.823 0.237 0.000 0.988 95 V HN 0.827 nan 8.190 nan 0.000 0.440 96 Q N 3.460 123.205 119.800 -0.092 0.000 2.397 96 Q HA 0.674 5.012 4.340 -0.003 0.000 0.275 96 Q C -0.865 175.069 176.000 -0.110 0.000 1.090 96 Q CA -0.733 55.041 55.803 -0.049 0.000 0.809 96 Q CB 3.203 31.963 28.738 0.036 0.000 1.362 96 Q HN 0.648 nan 8.270 nan 0.000 0.431 97 R N 2.274 122.819 120.500 0.076 0.000 2.673 97 R HA 0.622 4.960 4.340 -0.003 0.000 0.281 97 R C -1.753 174.703 176.300 0.260 0.000 0.991 97 R CA -0.582 55.634 56.100 0.193 0.000 0.896 97 R CB 1.723 32.234 30.300 0.352 0.000 1.201 97 R HN 0.619 nan 8.270 nan 0.000 0.457 98 M N 4.979 124.664 119.600 0.143 0.000 2.386 98 M HA 0.357 4.835 4.480 -0.003 0.000 0.293 98 M C -2.082 174.255 176.300 0.061 0.000 1.120 98 M CA -0.649 54.614 55.300 -0.061 0.000 0.909 98 M CB 1.958 34.443 32.600 -0.192 0.000 1.661 98 M HN 0.730 nan 8.290 nan 0.000 0.452 99 Y N 1.552 121.896 120.300 0.073 0.000 2.588 99 Y HA 0.943 5.492 4.550 -0.003 0.000 0.343 99 Y C -0.431 175.645 175.900 0.293 0.000 1.065 99 Y CA -0.403 57.834 58.100 0.227 0.000 1.038 99 Y CB 1.356 40.021 38.460 0.343 0.000 1.297 99 Y HN 0.908 nan 8.280 nan 0.000 0.467 100 G N -0.510 108.668 108.800 0.630 0.000 2.336 100 G HA2 0.474 4.433 3.960 -0.003 0.000 0.286 100 G HA3 0.474 4.433 3.960 -0.003 0.000 0.286 100 G C -1.627 173.594 174.900 0.536 0.000 1.269 100 G CA -0.391 45.028 45.100 0.531 0.000 0.873 100 G HN 1.627 nan 8.290 nan 0.000 0.494 101 c N -1.099 117.745 118.600 0.406 0.000 3.173 101 c HA 0.895 5.463 4.570 -0.003 0.000 0.310 101 c C -1.581 172.654 174.090 0.242 0.000 1.306 101 c CA -1.168 55.383 56.329 0.370 0.000 1.426 101 c CB 1.647 44.375 42.510 0.363 0.000 1.800 101 c HN 0.732 nan 8.230 nan 0.000 0.470 102 D N 0.914 121.397 120.400 0.139 0.000 2.350 102 D HA 0.706 5.344 4.640 -0.003 0.000 0.245 102 D C -0.195 176.091 176.300 -0.024 0.000 1.036 102 D CA -0.095 53.944 54.000 0.065 0.000 0.848 102 D CB 2.148 42.991 40.800 0.071 0.000 1.307 102 D HN 0.977 nan 8.370 nan 0.000 0.469 103 V N -1.438 118.493 119.914 0.028 0.000 3.001 103 V HA 0.980 5.099 4.120 -0.003 0.000 0.314 103 V C 0.585 176.723 176.094 0.074 0.000 1.099 103 V CA -0.793 61.540 62.300 0.055 0.000 0.989 103 V CB 1.536 33.419 31.823 0.100 0.000 1.040 103 V HN 0.497 nan 8.190 nan 0.000 0.434 104 G N 0.782 109.644 108.800 0.103 0.000 2.508 104 G HA2 0.395 4.354 3.960 -0.003 0.000 0.278 104 G HA3 0.395 4.354 3.960 -0.003 0.000 0.278 104 G C 0.987 176.004 174.900 0.195 0.000 1.389 104 G CA 0.108 45.267 45.100 0.098 0.000 1.050 104 G HN 1.625 nan 8.290 nan 0.000 0.522 105 S N -1.063 114.726 115.700 0.149 0.000 2.555 105 S HA -0.073 4.396 4.470 -0.003 0.000 0.230 105 S C 1.097 175.841 174.600 0.239 0.000 0.978 105 S CA 1.376 59.705 58.200 0.215 0.000 0.934 105 S CB -0.105 63.157 63.200 0.103 0.000 0.766 105 S HN 0.567 nan 8.310 nan 0.000 0.533 106 D N -1.488 119.025 120.400 0.188 0.000 2.340 106 D HA 0.065 4.703 4.640 -0.003 0.000 0.217 106 D C -0.163 176.285 176.300 0.247 0.000 1.081 106 D CA -0.449 53.614 54.000 0.105 0.000 0.842 106 D CB -0.751 40.086 40.800 0.062 0.000 0.934 106 D HN 0.369 nan 8.370 nan 0.000 0.511 107 W N 0.948 122.284 121.300 0.060 0.000 3.160 107 W HA -0.242 4.416 4.660 -0.003 0.000 0.299 107 W C -0.493 176.063 176.519 0.061 0.000 1.141 107 W CA -0.535 56.846 57.345 0.060 0.000 0.612 107 W CB -2.591 26.881 29.460 0.020 0.000 2.186 107 W HN 0.101 nan 8.180 nan 0.000 1.364 108 R N 0.120 120.770 120.500 0.251 0.000 2.474 108 R HA 0.475 4.813 4.340 -0.003 0.000 0.295 108 R C 0.244 176.662 176.300 0.197 0.000 0.980 108 R CA -1.332 54.890 56.100 0.202 0.000 0.934 108 R CB 0.663 31.057 30.300 0.155 0.000 1.101 108 R HN -0.172 nan 8.270 nan 0.000 0.469 109 F N 2.762 122.751 119.950 0.065 0.000 2.439 109 F HA -0.217 4.309 4.527 -0.003 0.000 0.417 109 F C 0.337 176.164 175.800 0.044 0.000 0.957 109 F CA 0.878 58.908 58.000 0.049 0.000 1.146 109 F CB 0.330 39.348 39.000 0.030 0.000 0.911 109 F HN 0.506 nan 8.300 nan 0.000 0.531 110 L N 4.193 125.039 121.223 -0.628 0.000 2.519 110 L HA 0.309 4.647 4.340 -0.003 0.000 0.194 110 L C 0.555 176.956 176.870 -0.782 0.000 1.072 110 L CA -0.037 54.516 54.840 -0.478 0.000 0.845 110 L CB 0.167 42.090 42.059 -0.226 0.000 1.138 110 L HN 0.471 nan 8.230 nan 0.000 0.487 111 R N -0.980 118.923 120.500 -0.996 0.000 2.668 111 R HA 0.578 4.916 4.340 -0.003 0.000 0.272 111 R C -1.063 174.885 176.300 -0.586 0.000 1.019 111 R CA -0.367 55.324 56.100 -0.683 0.000 0.894 111 R CB 2.198 32.271 30.300 -0.378 0.000 1.228 111 R HN 0.063 nan 8.270 nan 0.000 0.460 112 G N 1.284 109.956 108.800 -0.215 0.000 2.533 112 G HA2 0.649 4.608 3.960 -0.003 0.000 0.304 112 G HA3 0.649 4.608 3.960 -0.003 0.000 0.304 112 G C -1.844 172.972 174.900 -0.140 0.000 1.263 112 G CA -0.298 44.876 45.100 0.123 0.000 0.964 112 G HN 0.385 nan 8.290 nan 0.000 0.479 113 Y N -0.189 120.277 120.300 0.277 0.000 2.504 113 Y HA 0.571 5.120 4.550 -0.002 0.000 0.344 113 Y C -0.452 175.692 175.900 0.406 0.000 1.023 113 Y CA -0.896 57.367 58.100 0.272 0.000 1.020 113 Y CB 2.839 41.424 38.460 0.210 0.000 1.282 113 Y HN 0.654 nan 8.280 nan 0.000 0.454 114 H N 3.748 123.100 119.070 0.469 0.000 3.240 114 H HA 0.288 4.842 4.556 -0.003 0.000 0.329 114 H C -1.799 173.854 175.328 0.541 0.000 1.024 114 H CA -0.532 55.826 56.048 0.518 0.000 1.487 114 H CB 1.468 31.499 29.762 0.449 0.000 1.909 114 H HN 0.924 nan 8.280 nan 0.000 0.465 115 Q N 4.015 124.061 119.800 0.409 0.000 2.495 115 Q HA 0.421 4.759 4.340 -0.003 0.000 0.287 115 Q C -1.785 174.519 176.000 0.506 0.000 1.078 115 Q CA -1.232 54.886 55.803 0.525 0.000 0.793 115 Q CB 3.252 32.238 28.738 0.413 0.000 1.459 115 Q HN 0.435 nan 8.270 nan 0.000 0.422 116 Y N -0.405 120.144 120.300 0.415 0.000 2.504 116 Y HA 0.706 5.254 4.550 -0.003 0.000 0.344 116 Y C -1.831 174.302 175.900 0.389 0.000 1.023 116 Y CA -0.359 57.990 58.100 0.415 0.000 1.020 116 Y CB 2.469 41.241 38.460 0.521 0.000 1.282 116 Y HN 0.994 nan 8.280 nan 0.000 0.454 117 A N 3.902 126.928 122.820 0.344 0.000 2.475 117 A HA 0.682 5.000 4.320 -0.003 0.000 0.301 117 A C -2.640 175.144 177.584 0.334 0.000 1.059 117 A CA -0.591 51.663 52.037 0.362 0.000 0.710 117 A CB 1.294 20.424 19.000 0.217 0.000 1.288 117 A HN 0.653 nan 8.150 nan 0.000 0.408 118 Y N 1.381 121.797 120.300 0.194 0.000 2.331 118 Y HA 0.434 4.983 4.550 -0.003 0.000 0.334 118 Y C -0.232 175.701 175.900 0.055 0.000 0.960 118 Y CA -1.107 57.042 58.100 0.082 0.000 1.130 118 Y CB 1.026 39.489 38.460 0.005 0.000 1.164 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.557 124.790 120.400 -0.278 0.000 2.772 119 D HA -0.183 4.456 4.640 -0.003 0.000 0.233 119 D C 1.148 177.383 176.300 -0.107 0.000 1.143 119 D CA 1.892 55.729 54.000 -0.271 0.000 0.700 119 D CB -1.150 39.379 40.800 -0.452 0.000 1.076 119 D HN 1.269 nan 8.370 nan 0.000 0.430 120 G N -0.393 108.396 108.800 -0.019 0.000 2.159 120 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.256 120 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.256 120 G C 0.191 175.120 174.900 0.048 0.000 0.977 120 G CA 0.927 46.036 45.100 0.015 0.000 0.652 120 G HN 0.690 nan 8.290 nan 0.000 0.531 121 K N 0.188 120.633 120.400 0.076 0.000 2.328 121 K HA 0.629 4.948 4.320 -0.003 0.000 0.246 121 K C -1.038 175.683 176.600 0.202 0.000 0.955 121 K CA -1.223 55.133 56.287 0.115 0.000 0.817 121 K CB 1.758 34.312 32.500 0.089 0.000 1.208 121 K HN -0.102 nan 8.250 nan 0.000 0.432 122 D N 1.339 121.859 120.400 0.200 0.000 2.648 122 D HA -0.117 4.522 4.640 -0.003 0.000 0.229 122 D C -0.265 176.232 176.300 0.329 0.000 1.119 122 D CA 0.672 54.823 54.000 0.253 0.000 0.850 122 D CB 0.220 41.133 40.800 0.189 0.000 1.169 122 D HN 0.621 nan 8.370 nan 0.000 0.489 123 Y N 2.654 123.115 120.300 0.268 0.000 2.697 123 Y HA 0.381 4.929 4.550 -0.003 0.000 0.268 123 Y C 0.167 176.164 175.900 0.161 0.000 1.092 123 Y CA -0.015 58.237 58.100 0.254 0.000 1.304 123 Y CB 0.711 39.398 38.460 0.378 0.000 1.446 123 Y HN 0.429 nan 8.280 nan 0.000 0.491 124 I N 0.809 121.544 120.570 0.274 0.000 2.752 124 I HA 0.670 4.838 4.170 -0.003 0.000 0.295 124 I C -1.875 174.513 176.117 0.453 0.000 1.219 124 I CA -0.971 60.425 61.300 0.160 0.000 1.030 124 I CB 2.068 39.956 38.000 -0.187 0.000 1.259 124 I HN 0.149 nan 8.210 nan 0.000 0.423 125 A N 6.240 129.360 122.820 0.501 0.000 2.520 125 A HA 0.638 4.956 4.320 -0.003 0.000 0.298 125 A C -1.753 176.175 177.584 0.572 0.000 1.051 125 A CA -0.525 51.849 52.037 0.561 0.000 0.690 125 A CB 1.642 20.865 19.000 0.372 0.000 1.281 125 A HN 0.653 nan 8.150 nan 0.000 0.402 126 L N 1.932 123.436 121.223 0.469 0.000 2.410 126 L HA 0.321 4.660 4.340 -0.003 0.000 0.273 126 L C 0.505 177.368 176.870 -0.010 0.000 1.152 126 L CA 0.491 55.304 54.840 -0.045 0.000 0.855 126 L CB 0.133 42.081 42.059 -0.187 0.000 1.129 126 L HN 0.706 nan 8.230 nan 0.000 0.463 127 K N 3.422 123.757 120.400 -0.108 0.000 2.149 127 K HA 0.060 4.378 4.320 -0.003 0.000 0.245 127 K C 0.747 177.301 176.600 -0.077 0.000 1.024 127 K CA -0.324 55.934 56.287 -0.048 0.000 0.899 127 K CB 0.578 33.052 32.500 -0.044 0.000 1.038 127 K HN 0.669 nan 8.250 nan 0.000 0.496 128 E N 1.168 121.335 120.200 -0.054 0.000 2.208 128 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 128 E C 0.913 177.485 176.600 -0.046 0.000 0.988 128 E CA 1.110 57.468 56.400 -0.069 0.000 0.828 128 E CB 0.135 29.796 29.700 -0.065 0.000 0.763 128 E HN 0.560 nan 8.360 nan 0.000 0.478 129 D N 0.115 120.488 120.400 -0.044 0.000 2.350 129 D HA -0.192 4.446 4.640 -0.003 0.000 0.216 129 D C 1.113 177.382 176.300 -0.052 0.000 0.968 129 D CA 0.447 54.426 54.000 -0.035 0.000 0.894 129 D CB -0.411 40.368 40.800 -0.034 0.000 0.909 129 D HN 0.292 nan 8.370 nan 0.000 0.520 130 L N -2.005 119.162 121.223 -0.093 0.000 4.291 130 L HA -0.284 4.054 4.340 -0.003 0.000 0.413 130 L C 1.092 177.852 176.870 -0.183 0.000 1.162 130 L CA 0.629 55.391 54.840 -0.130 0.000 0.961 130 L CB -1.631 40.401 42.059 -0.045 0.000 2.095 130 L HN 0.161 nan 8.230 nan 0.000 0.838 131 R N -1.168 119.215 120.500 -0.194 0.000 2.517 131 R HA 0.246 4.585 4.340 -0.003 0.000 0.265 131 R C 0.475 176.641 176.300 -0.224 0.000 0.921 131 R CA 0.762 56.764 56.100 -0.164 0.000 1.054 131 R CB 1.071 31.327 30.300 -0.073 0.000 1.340 131 R HN 0.446 nan 8.270 nan 0.000 0.551 132 S N -1.073 114.439 115.700 -0.314 0.000 2.618 132 S HA 0.574 5.042 4.470 -0.003 0.000 0.277 132 S C -1.395 173.002 174.600 -0.338 0.000 1.138 132 S CA -0.970 57.097 58.200 -0.222 0.000 0.844 132 S CB 1.453 64.620 63.200 -0.054 0.000 1.127 132 S HN 0.179 nan 8.310 nan 0.000 0.474 133 W N 0.230 121.569 121.300 0.066 0.000 2.761 133 W HA 0.599 5.258 4.660 -0.002 0.000 0.340 133 W C -0.576 175.967 176.519 0.040 0.000 1.072 133 W CA -0.568 56.823 57.345 0.077 0.000 1.215 133 W CB 2.279 31.784 29.460 0.076 0.000 1.420 133 W HN 0.560 nan 8.180 nan 0.000 0.519 134 T N 1.987 116.726 114.554 0.308 0.000 2.758 134 T HA 0.504 4.852 4.350 -0.003 0.000 0.285 134 T C 0.494 175.257 174.700 0.105 0.000 0.981 134 T CA -0.280 61.920 62.100 0.166 0.000 0.965 134 T CB 1.478 70.434 68.868 0.146 0.000 0.927 134 T HN 0.559 nan 8.240 nan 0.000 0.448 135 A N 2.847 125.669 122.820 0.002 0.000 2.051 135 A HA 0.747 5.065 4.320 -0.003 0.000 0.218 135 A C 1.799 179.312 177.584 -0.118 0.000 1.575 135 A CA 1.161 53.115 52.037 -0.138 0.000 0.700 135 A CB -0.803 18.059 19.000 -0.230 0.000 1.245 135 A HN 1.557 nan 8.150 nan 0.000 0.536 136 A N -1.263 121.510 122.820 -0.078 0.000 1.293 136 A HA -0.153 4.165 4.320 -0.003 0.000 0.211 136 A C 0.241 177.795 177.584 -0.050 0.000 0.528 136 A CA 1.140 53.155 52.037 -0.037 0.000 1.104 136 A CB -2.343 16.660 19.000 0.005 0.000 1.467 136 A HN 0.514 nan 8.150 nan 0.000 0.722 137 D N -0.762 119.592 120.400 -0.077 0.000 2.398 137 D HA 0.520 5.159 4.640 -0.003 0.000 0.247 137 D C 1.046 177.253 176.300 -0.154 0.000 1.227 137 D CA 0.192 54.158 54.000 -0.057 0.000 0.980 137 D CB 0.335 41.156 40.800 0.034 0.000 1.106 137 D HN 0.346 nan 8.370 nan 0.000 0.493 138 M N 0.750 120.262 119.600 -0.146 0.000 2.200 138 M HA 0.018 4.497 4.480 -0.003 0.000 0.265 138 M C 1.686 177.780 176.300 -0.343 0.000 1.066 138 M CA 1.142 56.315 55.300 -0.211 0.000 1.127 138 M CB -0.506 31.998 32.600 -0.160 0.000 1.379 138 M HN 0.518 nan 8.290 nan 0.000 0.420 139 A N -0.269 122.322 122.820 -0.383 0.000 1.865 139 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 139 A C 2.317 179.601 177.584 -0.501 0.000 1.191 139 A CA 2.235 53.944 52.037 -0.547 0.000 0.623 139 A CB -1.445 17.200 19.000 -0.591 0.000 0.826 139 A HN 0.554 nan 8.150 nan 0.000 0.444 140 A N -1.192 121.314 122.820 -0.524 0.000 2.015 140 A HA -0.166 4.152 4.320 -0.003 0.000 0.219 140 A C 2.073 179.261 177.584 -0.660 0.000 1.163 140 A CA 1.569 53.081 52.037 -0.875 0.000 0.646 140 A CB -0.487 17.907 19.000 -1.011 0.000 0.806 140 A HN 0.683 nan 8.150 nan 0.000 0.448 141 Q N -0.921 118.556 119.800 -0.539 0.000 2.119 141 Q HA -0.115 4.224 4.340 -0.003 0.000 0.201 141 Q C 2.099 177.552 176.000 -0.911 0.000 0.972 141 Q CA 1.792 57.220 55.803 -0.624 0.000 0.847 141 Q CB -0.301 28.174 28.738 -0.438 0.000 0.903 141 Q HN 0.688 nan 8.270 nan 0.000 0.433 142 T N 0.308 114.451 114.554 -0.685 0.000 2.652 142 T HA -0.167 4.182 4.350 -0.003 0.000 0.267 142 T C 1.911 176.308 174.700 -0.504 0.000 1.039 142 T CA 1.821 63.580 62.100 -0.569 0.000 1.153 142 T CB -0.496 67.997 68.868 -0.625 0.000 0.863 142 T HN 0.335 nan 8.240 nan 0.000 0.428 143 T N 1.608 115.830 114.554 -0.553 0.000 2.720 143 T HA -0.106 4.243 4.350 -0.003 0.000 0.268 143 T C 1.947 176.102 174.700 -0.909 0.000 1.037 143 T CA 1.339 63.009 62.100 -0.716 0.000 1.144 143 T CB -0.204 68.200 68.868 -0.773 0.000 0.864 143 T HN 0.420 nan 8.240 nan 0.000 0.444 144 K N 0.328 120.267 120.400 -0.768 0.000 2.063 144 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 144 K C 2.072 178.510 176.600 -0.269 0.000 1.048 144 K CA 1.632 57.574 56.287 -0.575 0.000 0.928 144 K CB -0.211 32.052 32.500 -0.395 0.000 0.713 144 K HN 0.607 nan 8.250 nan 0.000 0.442 145 H N -0.299 118.629 119.070 -0.237 0.000 2.389 145 H HA -0.049 4.505 4.556 -0.003 0.000 0.299 145 H C 2.067 177.327 175.328 -0.113 0.000 1.081 145 H CA 1.113 57.077 56.048 -0.141 0.000 1.345 145 H CB 0.180 29.862 29.762 -0.134 0.000 1.393 145 H HN 0.165 nan 8.280 nan 0.000 0.520 146 K N 0.194 120.568 120.400 -0.044 0.000 2.032 146 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 146 K C 1.615 178.303 176.600 0.146 0.000 1.048 146 K CA 1.478 57.773 56.287 0.014 0.000 0.927 146 K CB -0.029 32.451 32.500 -0.034 0.000 0.712 146 K HN 0.330 nan 8.250 nan 0.000 0.441 147 W N 1.395 122.554 121.300 -0.235 0.000 2.518 147 W HA 0.009 4.667 4.660 -0.002 0.000 0.273 147 W C 1.678 178.137 176.519 -0.101 0.000 1.247 147 W CA 0.343 57.527 57.345 -0.268 0.000 1.288 147 W CB -0.455 28.614 29.460 -0.652 0.000 1.107 147 W HN 0.205 nan 8.180 nan 0.000 0.586 148 E N 0.090 120.374 120.200 0.140 0.000 2.047 148 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 148 E C 2.358 178.874 176.600 -0.140 0.000 0.987 148 E CA 1.459 57.906 56.400 0.079 0.000 0.799 148 E CB -0.412 29.350 29.700 0.103 0.000 0.752 148 E HN 0.082 nan 8.360 nan 0.000 0.449 149 A N 1.184 123.955 122.820 -0.081 0.000 1.972 149 A HA -0.081 4.237 4.320 -0.003 0.000 0.219 149 A C 2.209 179.727 177.584 -0.109 0.000 1.169 149 A CA 1.629 53.597 52.037 -0.114 0.000 0.635 149 A CB -0.373 18.611 19.000 -0.028 0.000 0.810 149 A HN 0.268 nan 8.150 nan 0.000 0.446 150 A N -2.102 120.696 122.820 -0.036 0.000 2.275 150 A HA 0.248 4.566 4.320 -0.003 0.000 0.212 150 A C 0.576 178.223 177.584 0.105 0.000 1.201 150 A CA 0.311 52.372 52.037 0.040 0.000 0.843 150 A CB -0.588 18.426 19.000 0.022 0.000 0.873 150 A HN 0.603 nan 8.150 nan 0.000 0.492 151 H N -1.466 117.645 119.070 0.068 0.000 2.713 151 H HA -0.142 4.413 4.556 -0.002 0.000 0.311 151 H C 1.186 176.548 175.328 0.055 0.000 1.175 151 H CA 0.572 56.663 56.048 0.072 0.000 1.143 151 H CB -1.962 27.820 29.762 0.033 0.000 1.434 151 H HN 0.308 nan 8.280 nan 0.000 0.418 152 V N -0.068 119.924 119.914 0.129 0.000 2.407 152 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 152 V C 2.640 178.818 176.094 0.140 0.000 1.055 152 V CA 2.104 64.423 62.300 0.033 0.000 1.049 152 V CB -0.582 31.120 31.823 -0.202 0.000 0.662 152 V HN 0.711 nan 8.190 nan 0.000 0.455 153 A N -0.082 122.911 122.820 0.288 0.000 1.902 153 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 153 A C 2.119 179.697 177.584 -0.010 0.000 1.181 153 A CA 1.975 54.031 52.037 0.031 0.000 0.623 153 A CB -0.461 18.433 19.000 -0.176 0.000 0.818 153 A HN 0.573 nan 8.150 nan 0.000 0.443 154 E N 0.042 120.274 120.200 0.054 0.000 2.058 154 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 154 E C 2.265 178.871 176.600 0.011 0.000 0.997 154 E CA 1.745 58.165 56.400 0.033 0.000 0.801 154 E CB -0.280 29.461 29.700 0.068 0.000 0.746 154 E HN 0.752 nan 8.360 nan 0.000 0.450 155 Q N -0.245 119.563 119.800 0.014 0.000 2.124 155 Q HA -0.146 4.192 4.340 -0.003 0.000 0.202 155 Q C 2.117 178.117 176.000 -0.001 0.000 0.977 155 Q CA 0.857 56.656 55.803 -0.008 0.000 0.850 155 Q CB -0.115 28.599 28.738 -0.039 0.000 0.901 155 Q HN 0.185 nan 8.270 nan 0.000 0.429 156 L N 1.016 122.230 121.223 -0.016 0.000 2.109 156 L HA -0.114 4.225 4.340 -0.003 0.000 0.207 156 L C 2.359 179.276 176.870 0.078 0.000 1.086 156 L CA 1.619 56.465 54.840 0.011 0.000 0.760 156 L CB -0.521 41.510 42.059 -0.047 0.000 0.910 156 L HN 0.067 nan 8.230 nan 0.000 0.437 157 R N -0.401 120.105 120.500 0.011 0.000 2.096 157 R HA -0.206 4.132 4.340 -0.003 0.000 0.240 157 R C 2.122 178.395 176.300 -0.044 0.000 1.139 157 R CA 1.659 57.743 56.100 -0.025 0.000 0.952 157 R CB -0.407 29.860 30.300 -0.055 0.000 0.854 157 R HN 0.443 nan 8.270 nan 0.000 0.436 158 A N 0.181 122.994 122.820 -0.011 0.000 1.908 158 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 158 A C 2.066 179.669 177.584 0.032 0.000 1.181 158 A CA 1.531 53.564 52.037 -0.007 0.000 0.627 158 A CB -0.987 18.021 19.000 0.014 0.000 0.818 158 A HN 0.671 nan 8.150 nan 0.000 0.445 159 Y N 0.328 120.618 120.300 -0.016 0.000 2.145 159 Y HA -0.133 4.416 4.550 -0.002 0.000 0.286 159 Y C 1.913 177.859 175.900 0.076 0.000 1.145 159 Y CA 1.965 60.084 58.100 0.031 0.000 1.148 159 Y CB -0.249 38.218 38.460 0.013 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 L N -0.273 120.941 121.223 -0.014 0.000 2.179 160 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 160 L C 1.990 178.798 176.870 -0.105 0.000 1.096 160 L CA 1.366 56.216 54.840 0.017 0.000 0.779 160 L CB -0.305 41.899 42.059 0.241 0.000 0.922 160 L HN 0.240 nan 8.230 nan 0.000 0.443 161 E N -0.803 119.186 120.200 -0.350 0.000 2.452 161 E HA 0.047 4.396 4.350 -0.003 0.000 0.197 161 E C 1.506 177.931 176.600 -0.292 0.000 1.022 161 E CA 0.416 56.418 56.400 -0.663 0.000 0.890 161 E CB 0.486 29.741 29.700 -0.741 0.000 0.918 161 E HN 0.484 nan 8.360 nan 0.000 0.496 162 G N 0.395 109.087 108.800 -0.179 0.000 2.487 162 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.212 162 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.212 162 G C 1.311 176.180 174.900 -0.052 0.000 1.988 162 G CA 0.305 45.352 45.100 -0.087 0.000 0.724 162 G HN 0.013 nan 8.290 nan 0.000 0.755 163 T N 0.572 115.108 114.554 -0.030 0.000 2.699 163 T HA -0.252 4.097 4.350 -0.003 0.000 0.268 163 T C 2.279 176.995 174.700 0.027 0.000 1.036 163 T CA 1.631 63.788 62.100 0.094 0.000 1.147 163 T CB -0.657 68.310 68.868 0.165 0.000 0.862 163 T HN 0.372 nan 8.240 nan 0.000 0.446 164 c N 1.882 120.259 118.600 -0.372 0.000 2.432 164 c HA -0.057 4.511 4.570 -0.003 0.000 0.277 164 c C 2.921 177.037 174.090 0.043 0.000 1.249 164 c CA 1.066 57.267 56.329 -0.214 0.000 1.725 164 c CB -1.304 41.003 42.510 -0.338 0.000 2.028 164 c HN 0.541 nan 8.230 nan 0.000 0.477 165 V N -0.374 119.559 119.914 0.032 0.000 2.453 165 V HA -0.102 4.016 4.120 -0.003 0.000 0.247 165 V C 2.203 178.294 176.094 -0.004 0.000 1.048 165 V CA 2.238 64.576 62.300 0.063 0.000 1.049 165 V CB -1.269 30.634 31.823 0.134 0.000 0.672 165 V HN 0.590 nan 8.190 nan 0.000 0.457 166 E N -0.003 120.186 120.200 -0.018 0.000 2.070 166 E HA -0.241 4.107 4.350 -0.003 0.000 0.197 166 E C 1.852 178.271 176.600 -0.302 0.000 1.004 166 E CA 2.294 58.616 56.400 -0.130 0.000 0.805 166 E CB -0.340 29.284 29.700 -0.126 0.000 0.744 166 E HN 0.777 nan 8.360 nan 0.000 0.451 167 W N 0.546 121.723 121.300 -0.207 0.000 2.418 167 W HA -0.067 4.592 4.660 -0.002 0.000 0.292 167 W C 2.170 178.281 176.519 -0.680 0.000 1.213 167 W CA 0.253 57.328 57.345 -0.448 0.000 1.283 167 W CB -0.466 28.804 29.460 -0.317 0.000 1.119 167 W HN 0.127 nan 8.180 nan 0.000 0.542 168 L N 1.242 122.373 121.223 -0.153 0.000 2.017 168 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 168 L C 2.253 178.902 176.870 -0.368 0.000 1.073 168 L CA 1.944 56.693 54.840 -0.153 0.000 0.745 168 L CB -0.850 41.175 42.059 -0.057 0.000 0.894 168 L HN -0.062 nan 8.230 nan 0.000 0.432 169 R N -0.697 119.578 120.500 -0.374 0.000 2.120 169 R HA -0.168 4.170 4.340 -0.003 0.000 0.234 169 R C 2.416 178.507 176.300 -0.348 0.000 1.123 169 R CA 1.475 57.296 56.100 -0.464 0.000 0.975 169 R CB -0.484 29.746 30.300 -0.117 0.000 0.866 169 R HN 0.448 nan 8.270 nan 0.000 0.446 170 R N 0.311 120.587 120.500 -0.375 0.000 2.066 170 R HA -0.165 4.173 4.340 -0.003 0.000 0.232 170 R C 1.694 177.861 176.300 -0.222 0.000 1.131 170 R CA 1.488 57.379 56.100 -0.348 0.000 0.955 170 R CB -0.246 29.699 30.300 -0.592 0.000 0.851 170 R HN 0.144 nan 8.270 nan 0.000 0.432 171 Y N 1.179 121.348 120.300 -0.219 0.000 2.181 171 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 171 Y C 2.230 177.754 175.900 -0.626 0.000 1.146 171 Y CA 0.878 58.764 58.100 -0.356 0.000 1.164 171 Y CB -0.821 37.424 38.460 -0.358 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.377 120.572 121.223 -0.457 0.000 2.043 172 L HA -0.244 4.095 4.340 -0.003 0.000 0.212 172 L C 2.547 179.242 176.870 -0.292 0.000 1.075 172 L CA 1.553 56.052 54.840 -0.569 0.000 0.752 172 L CB -0.421 41.008 42.059 -1.051 0.000 0.891 172 L HN 0.176 nan 8.230 nan 0.000 0.432 173 E N 0.102 120.223 120.200 -0.132 0.000 2.046 173 E HA -0.151 4.198 4.350 -0.003 0.000 0.190 173 E C 1.918 178.482 176.600 -0.060 0.000 0.982 173 E CA 1.142 57.546 56.400 0.007 0.000 0.800 173 E CB -0.338 29.406 29.700 0.074 0.000 0.756 173 E HN 0.595 nan 8.360 nan 0.000 0.449 174 N N -0.251 118.402 118.700 -0.078 0.000 2.166 174 N HA -0.111 4.627 4.740 -0.003 0.000 0.186 174 N C 1.410 176.877 175.510 -0.072 0.000 1.019 174 N CA 0.952 53.993 53.050 -0.015 0.000 0.856 174 N CB -0.021 38.528 38.487 0.103 0.000 0.993 174 N HN 0.038 nan 8.380 nan 0.000 0.426 175 G N 0.759 109.330 108.800 -0.382 0.000 3.609 175 G HA2 0.007 3.965 3.960 -0.003 0.000 0.280 175 G HA3 0.007 3.965 3.960 -0.003 0.000 0.280 175 G C 0.933 175.579 174.900 -0.424 0.000 1.155 175 G CA -0.398 44.311 45.100 -0.652 0.000 0.876 175 G HN 0.149 nan 8.290 nan 0.000 0.535 176 K N 0.887 121.163 120.400 -0.206 0.000 2.059 176 K HA -0.201 4.118 4.320 -0.003 0.000 0.212 176 K C 1.933 178.498 176.600 -0.058 0.000 1.050 176 K CA 1.814 58.042 56.287 -0.098 0.000 0.927 176 K CB -0.107 32.380 32.500 -0.020 0.000 0.714 176 K HN 0.403 nan 8.250 nan 0.000 0.447 177 E N -0.553 119.624 120.200 -0.038 0.000 2.204 177 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 177 E C 1.757 178.346 176.600 -0.018 0.000 0.990 177 E CA 1.623 58.019 56.400 -0.007 0.000 0.821 177 E CB 0.072 29.780 29.700 0.014 0.000 0.750 177 E HN 0.443 nan 8.360 nan 0.000 0.477 178 T N 0.701 115.221 114.554 -0.057 0.000 2.898 178 T HA 0.059 4.407 4.350 -0.003 0.000 0.241 178 T C 1.930 176.551 174.700 -0.132 0.000 1.024 178 T CA 0.378 62.425 62.100 -0.088 0.000 1.174 178 T CB -0.059 68.814 68.868 0.008 0.000 0.873 178 T HN 0.031 nan 8.240 nan 0.000 0.422 179 L N 0.761 121.891 121.223 -0.155 0.000 2.240 179 L HA 0.094 4.432 4.340 -0.003 0.000 0.211 179 L C 2.126 179.065 176.870 0.114 0.000 1.106 179 L CA 1.078 55.884 54.840 -0.056 0.000 0.793 179 L CB -0.376 41.497 42.059 -0.309 0.000 0.927 179 L HN 0.252 nan 8.230 nan 0.000 0.446 180 Q N 0.534 120.374 119.800 0.066 0.000 2.204 180 Q HA 0.091 4.430 4.340 -0.003 0.000 0.209 180 Q C 0.201 176.309 176.000 0.179 0.000 0.861 180 Q CA -0.235 55.667 55.803 0.164 0.000 0.971 180 Q CB 0.399 29.218 28.738 0.135 0.000 1.095 180 Q HN 0.421 nan 8.270 nan 0.000 0.486 181 R N 0.546 121.154 120.500 0.181 0.000 2.500 181 R HA 0.382 4.720 4.340 -0.003 0.000 0.277 181 R C -0.538 175.945 176.300 0.304 0.000 1.026 181 R CA -0.162 56.050 56.100 0.186 0.000 1.058 181 R CB 0.818 31.189 30.300 0.119 0.000 1.078 181 R HN -0.153 nan 8.270 nan 0.000 0.509 182 T N -0.550 114.162 114.554 0.263 0.000 2.840 182 T HA 0.275 4.623 4.350 -0.003 0.000 0.287 182 T C -1.017 173.859 174.700 0.294 0.000 0.991 182 T CA -1.061 61.235 62.100 0.328 0.000 0.964 182 T CB 1.511 70.531 68.868 0.255 0.000 0.954 182 T HN 0.518 nan 8.240 nan 0.000 0.438 183 D N 2.911 123.523 120.400 0.353 0.000 2.373 183 D HA 0.498 5.136 4.640 -0.003 0.000 0.227 183 D C 0.500 176.912 176.300 0.186 0.000 1.091 183 D CA -0.185 53.960 54.000 0.242 0.000 0.840 183 D CB 1.433 42.374 40.800 0.236 0.000 1.060 183 D HN 0.922 nan 8.370 nan 0.000 0.502 184 A N 4.468 127.359 122.820 0.119 0.000 2.531 184 A HA 0.292 4.610 4.320 -0.003 0.000 0.236 184 A C -2.020 175.550 177.584 -0.023 0.000 1.062 184 A CA -0.740 51.304 52.037 0.012 0.000 0.760 184 A CB -0.237 18.796 19.000 0.055 0.000 0.995 184 A HN 0.321 nan 8.150 nan 0.000 0.501 185 P HA 0.165 nan 4.420 nan 0.000 0.271 185 P C -0.884 176.465 177.300 0.082 0.000 1.216 185 P CA -0.001 63.119 63.100 0.034 0.000 0.776 185 P CB 0.485 32.097 31.700 -0.147 0.000 0.881 186 K N 1.659 122.149 120.400 0.151 0.000 2.276 186 K HA 0.357 4.676 4.320 -0.003 0.000 0.285 186 K C 0.497 177.212 176.600 0.192 0.000 1.062 186 K CA -0.330 56.038 56.287 0.134 0.000 0.918 186 K CB 0.484 33.053 32.500 0.114 0.000 1.055 186 K HN 0.490 nan 8.250 nan 0.000 0.477 187 T N 0.274 114.927 114.554 0.165 0.000 2.888 187 T HA 0.482 4.830 4.350 -0.003 0.000 0.284 187 T C -0.377 174.495 174.700 0.286 0.000 1.017 187 T CA -0.873 61.349 62.100 0.204 0.000 1.022 187 T CB 1.427 70.354 68.868 0.097 0.000 1.013 187 T HN 0.803 nan 8.240 nan 0.000 0.465 188 H N 0.465 119.650 119.070 0.191 0.000 2.967 188 H HA 0.527 5.081 4.556 -0.003 0.000 0.318 188 H C -1.977 173.553 175.328 0.337 0.000 1.375 188 H CA -1.319 54.846 56.048 0.195 0.000 1.132 188 H CB 1.129 30.968 29.762 0.128 0.000 1.848 188 H HN 0.664 nan 8.280 nan 0.000 0.524 189 M N 1.550 121.355 119.600 0.341 0.000 2.598 189 M HA 0.432 4.910 4.480 -0.003 0.000 0.317 189 M C -0.367 176.295 176.300 0.604 0.000 1.179 189 M CA -0.722 54.847 55.300 0.449 0.000 0.936 189 M CB 2.482 35.479 32.600 0.662 0.000 1.713 189 M HN 0.820 nan 8.290 nan 0.000 0.460 190 T N -2.356 112.469 114.554 0.451 0.000 2.908 190 T HA 0.515 4.863 4.350 -0.003 0.000 0.290 190 T C -1.073 173.639 174.700 0.020 0.000 1.034 190 T CA -0.756 61.551 62.100 0.345 0.000 1.010 190 T CB 1.786 70.825 68.868 0.285 0.000 1.068 190 T HN 0.715 nan 8.240 nan 0.000 0.481 191 H N 1.246 120.140 119.070 -0.293 0.000 2.589 191 H HA 0.385 4.939 4.556 -0.003 0.000 0.351 191 H C -1.618 173.595 175.328 -0.191 0.000 1.074 191 H CA -0.403 55.325 56.048 -0.533 0.000 1.203 191 H CB 1.470 30.520 29.762 -1.187 0.000 1.558 191 H HN 0.867 nan 8.280 nan 0.000 0.522 192 H N 3.347 122.156 119.070 -0.436 0.000 2.877 192 H HA 0.399 4.954 4.556 -0.003 0.000 0.347 192 H C -1.382 173.751 175.328 -0.324 0.000 1.042 192 H CA -0.392 55.512 56.048 -0.239 0.000 1.276 192 H CB 1.591 31.250 29.762 -0.171 0.000 1.681 192 H HN 0.787 nan 8.280 nan 0.000 0.521 193 A N 4.858 127.351 122.820 -0.545 0.000 2.451 193 A HA 0.286 4.605 4.320 -0.003 0.000 0.266 193 A C 0.828 178.207 177.584 -0.343 0.000 1.119 193 A CA -0.231 51.573 52.037 -0.388 0.000 0.786 193 A CB 0.243 19.088 19.000 -0.258 0.000 1.061 193 A HN 0.539 nan 8.150 nan 0.000 0.503 194 V N 2.901 122.675 119.914 -0.234 0.000 2.256 194 V HA -0.059 4.059 4.120 -0.003 0.000 0.240 194 V C 1.702 177.700 176.094 -0.160 0.000 1.036 194 V CA 2.255 64.461 62.300 -0.156 0.000 1.008 194 V CB -0.822 30.898 31.823 -0.171 0.000 0.648 194 V HN 1.028 nan 8.190 nan 0.000 0.453 195 S N 0.322 115.891 115.700 -0.218 0.000 2.993 195 S HA 0.243 4.711 4.470 -0.003 0.000 0.281 195 S C 0.516 175.032 174.600 -0.140 0.000 1.033 195 S CA 0.055 58.150 58.200 -0.175 0.000 0.950 195 S CB 0.660 63.710 63.200 -0.250 0.000 1.349 195 S HN 0.434 nan 8.310 nan 0.000 0.652 196 D N 0.255 120.620 120.400 -0.059 0.000 2.354 196 D HA -0.017 4.621 4.640 -0.003 0.000 0.209 196 D C 1.275 177.590 176.300 0.025 0.000 1.015 196 D CA 0.676 54.670 54.000 -0.010 0.000 0.867 196 D CB -0.551 40.270 40.800 0.035 0.000 0.933 196 D HN 0.844 nan 8.370 nan 0.000 0.520 197 H N -0.212 118.836 119.070 -0.037 0.000 2.827 197 H HA 0.268 4.823 4.556 -0.003 0.000 0.269 197 H C -0.073 175.228 175.328 -0.045 0.000 1.031 197 H CA -0.201 55.828 56.048 -0.032 0.000 1.202 197 H CB 0.764 30.512 29.762 -0.023 0.000 1.511 197 H HN 0.261 nan 8.280 nan 0.000 0.517 198 E N 0.695 120.682 120.200 -0.355 0.000 2.449 198 E HA 0.748 5.097 4.350 -0.003 0.000 0.278 198 E C -1.624 174.802 176.600 -0.289 0.000 0.992 198 E CA -1.465 54.764 56.400 -0.284 0.000 0.807 198 E CB 2.251 31.772 29.700 -0.299 0.000 1.350 198 E HN 0.183 nan 8.360 nan 0.000 0.462 199 A N 0.682 123.304 122.820 -0.330 0.000 2.549 199 A HA 0.584 4.902 4.320 -0.003 0.000 0.297 199 A C -0.893 176.385 177.584 -0.510 0.000 1.061 199 A CA -0.755 51.001 52.037 -0.469 0.000 0.690 199 A CB 1.972 20.556 19.000 -0.693 0.000 1.287 199 A HN 0.460 nan 8.150 nan 0.000 0.402 200 T N 2.380 116.652 114.554 -0.470 0.000 2.780 200 T HA 0.495 4.843 4.350 -0.003 0.000 0.294 200 T C -0.200 174.182 174.700 -0.530 0.000 0.949 200 T CA 0.190 62.033 62.100 -0.428 0.000 1.074 200 T CB 0.066 68.766 68.868 -0.280 0.000 0.910 200 T HN 0.417 nan 8.240 nan 0.000 0.501 201 L N 3.781 124.671 121.223 -0.555 0.000 2.296 201 L HA 0.579 4.917 4.340 -0.003 0.000 0.286 201 L C 0.324 177.069 176.870 -0.209 0.000 1.023 201 L CA -0.749 53.828 54.840 -0.440 0.000 0.812 201 L CB 1.472 43.173 42.059 -0.596 0.000 1.223 201 L HN 0.473 nan 8.230 nan 0.000 0.421 202 R N 3.028 123.541 120.500 0.022 0.000 2.534 202 R HA 0.459 4.797 4.340 -0.003 0.000 0.301 202 R C -1.460 174.981 176.300 0.236 0.000 0.961 202 R CA -0.442 55.706 56.100 0.080 0.000 0.871 202 R CB 1.750 31.890 30.300 -0.267 0.000 1.170 202 R HN 0.669 nan 8.270 nan 0.000 0.446 203 c N 6.170 124.932 118.600 0.271 0.000 2.303 203 c HA 0.585 5.153 4.570 -0.003 0.000 0.326 203 c C -1.095 172.964 174.090 -0.053 0.000 1.285 203 c CA -0.606 55.772 56.329 0.082 0.000 1.675 203 c CB -0.312 42.062 42.510 -0.227 0.000 2.289 203 c HN 0.902 nan 8.230 nan 0.000 0.512 204 W N 4.242 125.502 121.300 -0.068 0.000 2.520 204 W HA 0.621 5.280 4.660 -0.003 0.000 0.323 204 W C -0.000 176.559 176.519 0.068 0.000 1.062 204 W CA -0.360 56.988 57.345 0.006 0.000 1.215 204 W CB 1.427 30.768 29.460 -0.198 0.000 1.340 204 W HN 0.914 nan 8.180 nan 0.000 0.516 205 A N 4.596 127.664 122.820 0.413 0.000 2.319 205 A HA 0.885 5.204 4.320 -0.003 0.000 0.310 205 A C -1.346 176.608 177.584 0.617 0.000 1.152 205 A CA -0.578 51.673 52.037 0.358 0.000 0.783 205 A CB 0.627 19.674 19.000 0.077 0.000 1.184 205 A HN 0.702 nan 8.150 nan 0.000 0.474 206 L N 1.105 122.641 121.223 0.522 0.000 2.350 206 L HA 0.602 4.940 4.340 -0.003 0.000 0.260 206 L C 0.917 177.975 176.870 0.312 0.000 1.015 206 L CA -0.837 54.244 54.840 0.403 0.000 0.821 206 L CB 2.044 44.273 42.059 0.283 0.000 1.370 206 L HN 0.884 nan 8.230 nan 0.000 0.416 207 S N 1.287 117.063 115.700 0.127 0.000 3.682 207 S HA -0.209 4.259 4.470 -0.003 0.000 0.354 207 S C -0.366 174.316 174.600 0.137 0.000 1.034 207 S CA 0.721 58.962 58.200 0.069 0.000 1.084 207 S CB -1.207 62.038 63.200 0.076 0.000 0.903 207 S HN 0.480 nan 8.310 nan 0.000 0.470 208 F N -0.368 119.661 119.950 0.132 0.000 2.470 208 F HA 0.843 5.368 4.527 -0.003 0.000 0.329 208 F C -0.589 175.421 175.800 0.349 0.000 1.072 208 F CA -1.433 56.612 58.000 0.076 0.000 0.989 208 F CB 0.733 39.584 39.000 -0.248 0.000 1.193 208 F HN 0.118 nan 8.300 nan 0.000 0.481 209 Y N 2.909 123.475 120.300 0.442 0.000 2.442 209 Y HA 0.497 5.045 4.550 -0.003 0.000 0.330 209 Y C -2.893 173.326 175.900 0.531 0.000 1.100 209 Y CA -2.407 55.976 58.100 0.472 0.000 1.034 209 Y CB 2.438 41.082 38.460 0.307 0.000 1.285 209 Y HN 0.512 nan 8.280 nan 0.000 0.440 210 P HA 0.196 nan 4.420 nan 0.000 0.277 210 P C -0.162 177.079 177.300 -0.098 0.000 1.276 210 P CA 0.351 63.041 63.100 -0.683 0.000 0.788 210 P CB 0.967 32.300 31.700 -0.612 0.000 1.114 211 A N -0.866 121.681 122.820 -0.455 0.000 2.014 211 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 211 A C 1.123 178.660 177.584 -0.079 0.000 1.163 211 A CA 0.949 52.659 52.037 -0.544 0.000 0.652 211 A CB -1.082 17.111 19.000 -1.345 0.000 0.808 211 A HN 0.581 nan 8.150 nan 0.000 0.449 212 E N 0.031 120.131 120.200 -0.166 0.000 2.493 212 E HA 0.368 4.716 4.350 -0.003 0.000 0.255 212 E C -0.609 175.931 176.600 -0.101 0.000 0.999 212 E CA 0.463 56.776 56.400 -0.144 0.000 0.934 212 E CB -0.042 29.535 29.700 -0.205 0.000 0.940 212 E HN 0.412 nan 8.360 nan 0.000 0.473 213 I N 3.144 123.669 120.570 -0.074 0.000 2.842 213 I HA 0.302 4.471 4.170 -0.003 0.000 0.297 213 I C -1.321 174.735 176.117 -0.101 0.000 1.380 213 I CA -0.363 60.871 61.300 -0.110 0.000 1.018 213 I CB 2.232 40.052 38.000 -0.300 0.000 1.311 213 I HN 0.429 nan 8.210 nan 0.000 0.439 214 T N 7.237 121.733 114.554 -0.097 0.000 2.770 214 T HA 0.585 4.933 4.350 -0.003 0.000 0.283 214 T C -0.986 173.665 174.700 -0.082 0.000 0.988 214 T CA -0.313 61.741 62.100 -0.076 0.000 0.957 214 T CB 1.228 70.061 68.868 -0.059 0.000 0.930 214 T HN 0.329 nan 8.240 nan 0.000 0.443 215 L N 4.497 125.673 121.223 -0.078 0.000 2.376 215 L HA 0.760 5.098 4.340 -0.003 0.000 0.275 215 L C -0.220 176.612 176.870 -0.065 0.000 0.987 215 L CA -0.009 54.777 54.840 -0.090 0.000 0.828 215 L CB 1.575 43.575 42.059 -0.098 0.000 1.249 215 L HN 0.857 nan 8.230 nan 0.000 0.409 216 T N -0.129 114.382 114.554 -0.072 0.000 2.883 216 T HA 0.604 4.952 4.350 -0.003 0.000 0.301 216 T C -1.085 173.604 174.700 -0.018 0.000 1.158 216 T CA -0.650 61.453 62.100 0.004 0.000 1.007 216 T CB 0.860 69.744 68.868 0.028 0.000 1.186 216 T HN 0.474 nan 8.240 nan 0.000 0.499 217 W N 0.689 122.070 121.300 0.134 0.000 2.578 217 W HA 0.665 5.324 4.660 -0.002 0.000 0.346 217 W C 0.196 176.824 176.519 0.182 0.000 1.075 217 W CA -0.538 56.927 57.345 0.200 0.000 1.233 217 W CB 1.786 31.362 29.460 0.192 0.000 1.358 217 W HN 0.687 nan 8.180 nan 0.000 0.574 218 Q N 1.783 121.915 119.800 0.554 0.000 2.397 218 Q HA 0.477 4.815 4.340 -0.003 0.000 0.275 218 Q C -0.916 175.217 176.000 0.222 0.000 1.090 218 Q CA -1.306 54.674 55.803 0.295 0.000 0.809 218 Q CB 3.047 31.888 28.738 0.171 0.000 1.362 218 Q HN 0.356 nan 8.270 nan 0.000 0.431 219 R N 1.658 122.149 120.500 -0.015 0.000 2.393 219 R HA 0.169 4.508 4.340 -0.003 0.000 0.315 219 R C -1.010 175.197 176.300 -0.154 0.000 0.952 219 R CA -0.166 55.744 56.100 -0.316 0.000 0.842 219 R CB 0.629 30.600 30.300 -0.549 0.000 1.163 219 R HN 0.652 nan 8.270 nan 0.000 0.450 220 D N 3.535 123.864 120.400 -0.118 0.000 2.751 220 D HA -0.189 4.449 4.640 -0.003 0.000 0.233 220 D C 0.751 177.051 176.300 0.000 0.000 1.149 220 D CA 1.896 55.873 54.000 -0.037 0.000 0.682 220 D CB -1.062 39.708 40.800 -0.050 0.000 1.068 220 D HN 1.068 nan 8.370 nan 0.000 0.429 221 G N -1.117 107.706 108.800 0.037 0.000 2.175 221 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.265 221 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.265 221 G C 0.088 174.983 174.900 -0.009 0.000 0.979 221 G CA 0.726 45.848 45.100 0.037 0.000 0.663 221 G HN 0.448 nan 8.290 nan 0.000 0.533 222 E N 0.664 120.858 120.200 -0.011 0.000 2.248 222 E HA 0.377 4.726 4.350 -0.003 0.000 0.272 222 E C -0.004 176.596 176.600 -0.000 0.000 1.008 222 E CA -1.003 55.388 56.400 -0.016 0.000 0.856 222 E CB 0.767 30.456 29.700 -0.019 0.000 1.120 222 E HN 0.169 nan 8.360 nan 0.000 0.397 223 D N 1.341 121.740 120.400 -0.002 0.000 2.730 223 D HA -0.144 4.494 4.640 -0.003 0.000 0.225 223 D C -0.029 176.298 176.300 0.046 0.000 1.107 223 D CA 0.836 54.846 54.000 0.016 0.000 0.837 223 D CB 0.481 41.285 40.800 0.007 0.000 1.171 223 D HN 0.167 nan 8.370 nan 0.000 0.498 224 Q N 2.356 122.208 119.800 0.085 0.000 2.110 224 Q HA 0.078 4.417 4.340 -0.003 0.000 0.232 224 Q C 1.178 177.240 176.000 0.103 0.000 0.810 224 Q CA -0.064 55.807 55.803 0.113 0.000 1.083 224 Q CB 0.580 29.438 28.738 0.200 0.000 1.193 224 Q HN 0.481 nan 8.270 nan 0.000 0.471 225 T N 0.770 115.366 114.554 0.071 0.000 2.720 225 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 225 T C 1.656 176.383 174.700 0.046 0.000 1.037 225 T CA 1.399 63.533 62.100 0.057 0.000 1.144 225 T CB 0.130 69.017 68.868 0.031 0.000 0.864 225 T HN 0.348 nan 8.240 nan 0.000 0.444 226 Q N 0.394 120.216 119.800 0.036 0.000 2.369 226 Q HA -0.035 4.303 4.340 -0.003 0.000 0.206 226 Q C 1.058 177.075 176.000 0.028 0.000 0.963 226 Q CA 0.722 56.540 55.803 0.026 0.000 0.894 226 Q CB 0.189 28.938 28.738 0.019 0.000 0.965 226 Q HN 0.489 nan 8.270 nan 0.000 0.475 227 D N -0.163 120.262 120.400 0.042 0.000 2.395 227 D HA 0.067 4.705 4.640 -0.003 0.000 0.213 227 D C -0.350 175.969 176.300 0.032 0.000 1.110 227 D CA 0.290 54.311 54.000 0.035 0.000 0.835 227 D CB 0.847 41.675 40.800 0.047 0.000 0.965 227 D HN -0.015 nan 8.370 nan 0.000 0.505 228 T N 0.902 115.492 114.554 0.059 0.000 2.771 228 T HA 0.204 4.552 4.350 -0.003 0.000 0.281 228 T C -0.050 174.690 174.700 0.067 0.000 0.982 228 T CA -0.558 61.595 62.100 0.089 0.000 0.978 228 T CB 2.481 71.459 68.868 0.183 0.000 0.930 228 T HN -0.035 nan 8.240 nan 0.000 0.447 229 E N 3.117 123.364 120.200 0.079 0.000 2.194 229 E HA 0.416 4.764 4.350 -0.003 0.000 0.284 229 E C -1.172 175.432 176.600 0.006 0.000 1.035 229 E CA -0.704 55.728 56.400 0.054 0.000 0.836 229 E CB 0.464 30.235 29.700 0.117 0.000 1.070 229 E HN 0.315 nan 8.360 nan 0.000 0.401 230 L N 6.641 127.795 121.223 -0.115 0.000 2.349 230 L HA 0.354 4.692 4.340 -0.003 0.000 0.278 230 L C -0.929 175.716 176.870 -0.375 0.000 0.996 230 L CA -0.887 53.829 54.840 -0.206 0.000 0.825 230 L CB 1.580 43.582 42.059 -0.094 0.000 1.243 230 L HN 0.477 nan 8.230 nan 0.000 0.412 231 V N 1.549 121.065 119.914 -0.662 0.000 2.904 231 V HA 0.586 4.704 4.120 -0.003 0.000 0.305 231 V C 0.251 176.140 176.094 -0.342 0.000 1.067 231 V CA -0.830 61.102 62.300 -0.614 0.000 1.044 231 V CB 0.985 32.222 31.823 -0.977 0.000 1.050 231 V HN 0.732 nan 8.190 nan 0.000 0.475 232 E N 1.358 121.422 120.200 -0.226 0.000 2.398 232 E HA 0.156 4.504 4.350 -0.003 0.000 0.263 232 E C 0.272 176.822 176.600 -0.083 0.000 1.046 232 E CA 0.071 56.395 56.400 -0.127 0.000 0.908 232 E CB 0.426 30.074 29.700 -0.087 0.000 0.963 232 E HN 0.830 nan 8.360 nan 0.000 0.431 233 T N 3.504 118.047 114.554 -0.018 0.000 2.902 233 T HA 0.150 4.498 4.350 -0.003 0.000 0.301 233 T C 0.624 175.394 174.700 0.117 0.000 1.012 233 T CA 0.181 62.332 62.100 0.086 0.000 1.151 233 T CB 0.152 69.079 68.868 0.098 0.000 0.946 233 T HN 0.366 nan 8.240 nan 0.000 0.542 234 R N 3.185 123.801 120.500 0.194 0.000 2.673 234 R HA 0.509 4.848 4.340 -0.003 0.000 0.281 234 R C -3.336 173.081 176.300 0.196 0.000 0.991 234 R CA -2.407 53.794 56.100 0.170 0.000 0.896 234 R CB 1.624 31.981 30.300 0.094 0.000 1.201 234 R HN 0.269 nan 8.270 nan 0.000 0.457 235 P HA 0.077 nan 4.420 nan 0.000 0.276 235 P C 0.190 177.387 177.300 -0.172 0.000 1.235 235 P CA -0.070 62.906 63.100 -0.207 0.000 0.772 235 P CB 1.613 33.231 31.700 -0.137 0.000 0.871 236 A N 3.556 126.216 122.820 -0.267 0.000 2.067 236 A HA 0.186 4.505 4.320 -0.003 0.000 0.219 236 A C 1.737 179.244 177.584 -0.127 0.000 1.158 236 A CA 1.590 53.539 52.037 -0.147 0.000 0.661 236 A CB -1.299 17.612 19.000 -0.147 0.000 0.801 236 A HN 0.700 nan 8.150 nan 0.000 0.452 237 G N -0.335 108.362 108.800 -0.172 0.000 2.195 237 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.224 237 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.224 237 G C 0.325 175.154 174.900 -0.118 0.000 0.990 237 G CA 0.815 45.842 45.100 -0.122 0.000 0.639 237 G HN 0.858 nan 8.290 nan 0.000 0.514 238 D N -0.226 120.091 120.400 -0.139 0.000 2.440 238 D HA 0.442 5.080 4.640 -0.003 0.000 0.216 238 D C 1.639 177.864 176.300 -0.125 0.000 1.150 238 D CA 0.471 54.406 54.000 -0.109 0.000 0.832 238 D CB -0.265 40.484 40.800 -0.084 0.000 0.992 238 D HN 1.565 nan 8.370 nan 0.000 0.502 239 G N 0.192 108.883 108.800 -0.181 0.000 2.175 239 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 239 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 239 G C 0.474 175.258 174.900 -0.193 0.000 0.982 239 G CA 0.461 45.462 45.100 -0.166 0.000 0.641 239 G HN 0.817 nan 8.290 nan 0.000 0.527 240 T N -1.614 112.771 114.554 -0.282 0.000 2.948 240 T HA 0.809 5.157 4.350 -0.003 0.000 0.285 240 T C -0.258 174.026 174.700 -0.694 0.000 1.019 240 T CA -0.843 61.098 62.100 -0.266 0.000 1.013 240 T CB 2.168 70.973 68.868 -0.106 0.000 1.117 240 T HN 0.400 nan 8.240 nan 0.000 0.533 241 F N -0.039 119.664 119.950 -0.411 0.000 2.561 241 F HA 0.587 5.112 4.527 -0.003 0.000 0.321 241 F C 0.413 175.699 175.800 -0.857 0.000 1.065 241 F CA -0.928 56.685 58.000 -0.644 0.000 0.934 241 F CB 2.421 41.007 39.000 -0.690 0.000 1.215 241 F HN 0.571 nan 8.300 nan 0.000 0.471 242 Q N 1.449 121.177 119.800 -0.120 0.000 2.413 242 Q HA 0.660 4.998 4.340 -0.003 0.000 0.276 242 Q C -1.350 174.888 176.000 0.395 0.000 1.099 242 Q CA -1.305 54.630 55.803 0.219 0.000 0.814 242 Q CB 3.647 32.561 28.738 0.292 0.000 1.379 242 Q HN 0.518 nan 8.270 nan 0.000 0.436 243 K N 1.475 122.171 120.400 0.492 0.000 2.562 243 K HA 0.480 4.798 4.320 -0.003 0.000 0.267 243 K C -1.927 174.756 176.600 0.138 0.000 0.938 243 K CA -0.639 55.780 56.287 0.221 0.000 0.840 243 K CB 1.919 34.546 32.500 0.211 0.000 1.390 243 K HN 0.745 nan 8.250 nan 0.000 0.428 244 W N 1.078 122.264 121.300 -0.190 0.000 2.962 244 W HA 0.829 5.487 4.660 -0.003 0.000 0.341 244 W C -1.794 174.587 176.519 -0.230 0.000 1.155 244 W CA -1.109 55.988 57.345 -0.415 0.000 1.165 244 W CB 1.304 30.095 29.460 -1.115 0.000 1.435 244 W HN 0.657 nan 8.180 nan 0.000 0.546 245 A N 1.430 124.403 122.820 0.255 0.000 2.393 245 A HA 0.873 5.192 4.320 -0.003 0.000 0.306 245 A C -1.291 176.667 177.584 0.624 0.000 1.050 245 A CA -0.577 51.666 52.037 0.344 0.000 0.724 245 A CB 1.300 20.433 19.000 0.221 0.000 1.248 245 A HN 1.228 nan 8.150 nan 0.000 0.424 246 A N 1.181 124.303 122.820 0.504 0.000 2.413 246 A HA 0.871 5.189 4.320 -0.003 0.000 0.307 246 A C -0.448 177.061 177.584 -0.124 0.000 1.087 246 A CA -0.216 51.938 52.037 0.195 0.000 0.750 246 A CB 1.477 20.520 19.000 0.072 0.000 1.296 246 A HN 2.174 nan 8.150 nan 0.000 0.423 247 V N -0.869 118.727 119.914 -0.530 0.000 2.962 247 V HA 0.805 4.924 4.120 -0.003 0.000 0.313 247 V C -0.501 175.273 176.094 -0.534 0.000 1.099 247 V CA -0.897 61.075 62.300 -0.546 0.000 0.971 247 V CB 1.347 32.675 31.823 -0.825 0.000 1.028 247 V HN 0.700 nan 8.190 nan 0.000 0.430 248 V N 3.052 122.742 119.914 -0.374 0.000 2.406 248 V HA 0.489 4.608 4.120 -0.003 0.000 0.272 248 V C 0.022 175.891 176.094 -0.376 0.000 1.043 248 V CA -0.325 61.767 62.300 -0.346 0.000 0.915 248 V CB 1.276 32.972 31.823 -0.213 0.000 0.988 248 V HN 0.725 nan 8.190 nan 0.000 0.466 249 V N 7.990 127.643 119.914 -0.435 0.000 2.409 249 V HA 0.390 4.509 4.120 -0.003 0.000 0.291 249 V C -2.225 173.759 176.094 -0.182 0.000 1.020 249 V CA -1.916 60.135 62.300 -0.414 0.000 0.848 249 V CB 2.031 33.482 31.823 -0.620 0.000 0.990 249 V HN 0.731 nan 8.190 nan 0.000 0.430 250 P HA 0.133 nan 4.420 nan 0.000 0.271 250 P C -0.107 177.208 177.300 0.026 0.000 1.233 250 P CA -0.163 62.947 63.100 0.016 0.000 0.789 250 P CB 0.350 32.093 31.700 0.073 0.000 0.951 251 S N 1.258 116.982 115.700 0.041 0.000 2.885 251 S HA 0.204 4.673 4.470 -0.003 0.000 0.334 251 S C 1.488 176.125 174.600 0.061 0.000 1.224 251 S CA 1.262 59.491 58.200 0.048 0.000 1.080 251 S CB -1.447 61.790 63.200 0.061 0.000 0.801 251 S HN 0.938 nan 8.310 nan 0.000 0.510 252 G N 3.353 112.193 108.800 0.067 0.000 2.153 252 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.252 252 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.252 252 G C 0.293 175.254 174.900 0.101 0.000 0.994 252 G CA 0.339 45.486 45.100 0.079 0.000 0.698 252 G HN 0.718 nan 8.290 nan 0.000 0.521 253 Q N -1.009 118.864 119.800 0.123 0.000 2.198 253 Q HA 0.257 4.596 4.340 -0.003 0.000 0.209 253 Q C 1.765 177.928 176.000 0.272 0.000 0.848 253 Q CA 0.126 56.037 55.803 0.180 0.000 0.974 253 Q CB 0.310 29.175 28.738 0.212 0.000 1.115 253 Q HN 0.552 nan 8.270 nan 0.000 0.494 254 E N 1.541 121.871 120.200 0.216 0.000 2.118 254 E HA -0.241 4.107 4.350 -0.003 0.000 0.195 254 E C 1.960 178.772 176.600 0.353 0.000 0.992 254 E CA 1.334 57.887 56.400 0.256 0.000 0.804 254 E CB 0.052 29.899 29.700 0.244 0.000 0.741 254 E HN 0.335 nan 8.360 nan 0.000 0.458 255 Q N 0.762 120.726 119.800 0.274 0.000 2.437 255 Q HA -0.124 4.215 4.340 -0.003 0.000 0.210 255 Q C 1.377 177.497 176.000 0.199 0.000 0.972 255 Q CA 1.134 57.074 55.803 0.228 0.000 0.903 255 Q CB -0.124 28.709 28.738 0.158 0.000 0.967 255 Q HN 0.292 nan 8.270 nan 0.000 0.486 256 R N -0.647 119.969 120.500 0.193 0.000 2.240 256 R HA 0.096 4.435 4.340 -0.003 0.000 0.203 256 R C -0.015 176.290 176.300 0.008 0.000 1.011 256 R CA 0.296 56.422 56.100 0.042 0.000 1.007 256 R CB 0.139 30.376 30.300 -0.105 0.000 0.911 256 R HN 0.202 nan 8.270 nan 0.000 0.468 257 Y N 0.633 121.044 120.300 0.184 0.000 2.342 257 Y HA 0.207 4.755 4.550 -0.003 0.000 0.334 257 Y C 0.548 176.712 175.900 0.440 0.000 1.067 257 Y CA -0.616 57.660 58.100 0.294 0.000 1.128 257 Y CB 1.742 40.301 38.460 0.166 0.000 1.200 257 Y HN -0.114 nan 8.280 nan 0.000 0.464 258 T N -0.687 114.236 114.554 0.615 0.000 2.876 258 T HA 0.442 4.790 4.350 -0.003 0.000 0.289 258 T C -0.923 173.850 174.700 0.121 0.000 1.014 258 T CA -0.881 61.422 62.100 0.339 0.000 0.986 258 T CB 1.115 70.056 68.868 0.123 0.000 1.021 258 T HN 0.776 nan 8.240 nan 0.000 0.458 259 c N 4.362 122.674 118.600 -0.479 0.000 2.330 259 c HA 0.560 5.128 4.570 -0.003 0.000 0.344 259 c C -0.213 173.523 174.090 -0.589 0.000 1.273 259 c CA -0.358 55.451 56.329 -0.867 0.000 1.879 259 c CB -0.962 40.760 42.510 -1.313 0.000 2.376 259 c HN 0.985 nan 8.230 nan 0.000 0.534 260 H N 4.317 123.216 119.070 -0.285 0.000 2.489 260 H HA 0.563 5.118 4.556 -0.003 0.000 0.343 260 H C -0.844 174.390 175.328 -0.156 0.000 1.086 260 H CA -0.424 55.529 56.048 -0.158 0.000 1.198 260 H CB 1.779 31.488 29.762 -0.089 0.000 1.490 260 H HN 0.518 nan 8.280 nan 0.000 0.504 261 V N 3.868 123.758 119.914 -0.039 0.000 2.483 261 V HA 0.234 4.352 4.120 -0.003 0.000 0.297 261 V C -0.371 175.703 176.094 -0.033 0.000 1.027 261 V CA -0.831 61.428 62.300 -0.068 0.000 0.855 261 V CB 1.958 33.722 31.823 -0.099 0.000 0.995 261 V HN 0.739 nan 8.190 nan 0.000 0.424 262 Q N 3.835 123.613 119.800 -0.037 0.000 2.353 262 Q HA 0.659 4.997 4.340 -0.003 0.000 0.268 262 Q C -1.183 174.817 176.000 -0.001 0.000 1.045 262 Q CA -0.673 55.120 55.803 -0.017 0.000 0.811 262 Q CB 2.971 31.692 28.738 -0.028 0.000 1.305 262 Q HN 0.841 nan 8.270 nan 0.000 0.447 263 H N 0.933 119.944 119.070 -0.098 0.000 3.068 263 H HA 0.058 4.612 4.556 -0.002 0.000 0.342 263 H C -0.321 174.978 175.328 -0.048 0.000 1.284 263 H CA -0.258 55.727 56.048 -0.104 0.000 1.181 263 H CB 2.088 31.761 29.762 -0.148 0.000 1.898 263 H HN 0.867 nan 8.280 nan 0.000 0.540 264 E N 2.062 122.057 120.200 -0.342 0.000 2.204 264 E HA -0.084 4.264 4.350 -0.003 0.000 0.195 264 E C 1.501 178.150 176.600 0.082 0.000 0.990 264 E CA 1.101 57.425 56.400 -0.127 0.000 0.821 264 E CB -0.140 29.438 29.700 -0.204 0.000 0.750 264 E HN 0.769 nan 8.360 nan 0.000 0.477 265 G N 0.510 109.519 108.800 0.348 0.000 2.625 265 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.214 265 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.214 265 G C 0.579 175.581 174.900 0.170 0.000 1.132 265 G CA 0.076 45.358 45.100 0.303 0.000 0.782 265 G HN 0.048 nan 8.290 nan 0.000 0.538 266 L N 1.022 122.328 121.223 0.139 0.000 2.287 266 L HA 0.311 4.649 4.340 -0.003 0.000 0.287 266 L C -1.041 175.860 176.870 0.050 0.000 1.022 266 L CA -1.953 52.932 54.840 0.075 0.000 0.814 266 L CB 2.103 44.196 42.059 0.056 0.000 1.217 266 L HN -0.120 nan 8.230 nan 0.000 0.420 267 P HA -0.148 nan 4.420 nan 0.000 0.216 267 P C -0.292 177.021 177.300 0.021 0.000 1.150 267 P CA 1.341 64.459 63.100 0.029 0.000 0.837 267 P CB 0.093 31.808 31.700 0.026 0.000 0.786 268 K N -0.946 119.466 120.400 0.020 0.000 2.469 268 K HA 0.553 4.871 4.320 -0.003 0.000 0.254 268 K C -3.038 173.572 176.600 0.016 0.000 0.939 268 K CA -2.467 53.830 56.287 0.016 0.000 0.812 268 K CB 1.662 34.170 32.500 0.014 0.000 1.301 268 K HN -0.268 nan 8.250 nan 0.000 0.433 269 P HA -0.000 nan 4.420 nan 0.000 0.267 269 P C -0.656 176.648 177.300 0.007 0.000 1.200 269 P CA -0.070 63.040 63.100 0.017 0.000 0.772 269 P CB 0.479 32.197 31.700 0.031 0.000 0.855 270 L N 2.095 123.309 121.223 -0.014 0.000 2.334 270 L HA 0.368 4.706 4.340 -0.003 0.000 0.277 270 L C 0.683 177.486 176.870 -0.112 0.000 1.075 270 L CA -0.086 54.724 54.840 -0.049 0.000 0.804 270 L CB 0.910 42.935 42.059 -0.057 0.000 1.174 270 L HN 0.305 nan 8.230 nan 0.000 0.438 271 T N 4.346 118.810 114.554 -0.150 0.000 2.815 271 T HA 0.573 4.921 4.350 -0.003 0.000 0.289 271 T C -0.286 174.286 174.700 -0.213 0.000 1.000 271 T CA -0.436 61.475 62.100 -0.315 0.000 0.958 271 T CB 0.845 69.574 68.868 -0.232 0.000 0.944 271 T HN 0.266 nan 8.240 nan 0.000 0.442 272 L N 2.903 123.979 121.223 -0.245 0.000 2.330 272 L HA 0.748 5.086 4.340 -0.003 0.000 0.271 272 L C 0.183 177.040 176.870 -0.022 0.000 1.013 272 L CA -1.103 53.672 54.840 -0.108 0.000 0.816 272 L CB 1.960 43.962 42.059 -0.095 0.000 1.287 272 L HN 0.382 nan 8.230 nan 0.000 0.435 273 R N 1.635 122.183 120.500 0.081 0.000 2.548 273 R HA 0.198 4.536 4.340 -0.003 0.000 0.280 273 R C -1.531 174.916 176.300 0.245 0.000 1.061 273 R CA -0.627 55.594 56.100 0.202 0.000 0.915 273 R CB 2.020 32.405 30.300 0.141 0.000 1.210 273 R HN 0.703 nan 8.270 nan 0.000 0.442 274 W N 6.724 128.147 121.300 0.205 0.000 2.529 274 W HA 0.102 4.760 4.660 -0.003 0.000 0.319 274 W C -0.765 175.818 176.519 0.106 0.000 1.362 274 W CA 0.691 58.132 57.345 0.160 0.000 1.348 274 W CB 0.404 29.978 29.460 0.190 0.000 1.403 274 W HN 0.773 nan 8.180 nan 0.000 0.519 275 E N 0.000 120.048 120.200 -0.253 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 275 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440