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 1a9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS 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 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N 0.034 115.693 115.700 -0.068 0.000 2.406 2 S HA 0.197 4.667 4.470 0.000 0.000 0.228 2 S C 0.470 174.748 174.600 -0.537 0.000 1.020 2 S CA 0.882 58.937 58.200 -0.241 0.000 0.965 2 S CB -0.263 62.851 63.200 -0.143 0.000 0.798 2 S HN 0.515 nan 8.310 nan 0.000 0.488 3 H N -0.611 118.492 119.070 0.056 0.000 3.046 3 H HA 0.566 5.122 4.556 0.000 0.000 0.363 3 H C -1.136 174.253 175.328 0.102 0.000 1.203 3 H CA -0.491 55.604 56.048 0.079 0.000 1.169 3 H CB 1.878 31.678 29.762 0.065 0.000 1.851 3 H HN 0.006 nan 8.280 nan 0.000 0.546 4 S N 1.491 117.346 115.700 0.258 0.000 2.588 4 S HA 0.559 5.029 4.470 0.000 0.000 0.275 4 S C -0.703 174.056 174.600 0.266 0.000 1.130 4 S CA -0.791 57.546 58.200 0.229 0.000 0.855 4 S CB 2.814 66.127 63.200 0.188 0.000 1.116 4 S HN 0.585 nan 8.310 nan 0.000 0.472 5 M N 2.395 122.157 119.600 0.269 0.000 2.395 5 M HA 0.625 5.106 4.480 0.000 0.000 0.307 5 M C -1.681 174.761 176.300 0.237 0.000 1.091 5 M CA -0.363 55.124 55.300 0.312 0.000 0.919 5 M CB 1.217 34.051 32.600 0.390 0.000 1.662 5 M HN 0.529 nan 8.290 nan 0.000 0.440 6 R N 3.194 123.761 120.500 0.113 0.000 2.771 6 R HA 0.498 4.838 4.340 0.000 0.000 0.274 6 R C -2.126 173.891 176.300 -0.472 0.000 0.987 6 R CA -0.620 55.365 56.100 -0.193 0.000 0.908 6 R CB 2.055 32.117 30.300 -0.397 0.000 1.213 6 R HN 0.752 nan 8.270 nan 0.000 0.468 7 Y N 0.848 120.709 120.300 -0.731 0.000 2.391 7 Y HA 0.478 5.029 4.550 0.000 0.000 0.341 7 Y C -0.522 174.805 175.900 -0.955 0.000 0.965 7 Y CA -0.600 57.100 58.100 -0.666 0.000 1.067 7 Y CB 1.723 39.732 38.460 -0.751 0.000 1.199 7 Y HN 0.369 nan 8.280 nan 0.000 0.450 8 F N 3.608 123.562 119.950 0.006 0.000 2.427 8 F HA 0.424 4.951 4.527 0.000 0.000 0.348 8 F C -1.007 174.894 175.800 0.168 0.000 1.125 8 F CA -1.140 56.867 58.000 0.011 0.000 0.989 8 F CB 0.697 39.706 39.000 0.016 0.000 1.165 8 F HN 0.297 nan 8.300 nan 0.000 0.442 9 Y N 1.268 121.583 120.300 0.024 0.000 2.341 9 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 9 Y C 0.198 175.994 175.900 -0.174 0.000 1.014 9 Y CA -1.832 56.153 58.100 -0.192 0.000 1.111 9 Y CB 2.013 40.399 38.460 -0.123 0.000 1.194 9 Y HN 0.378 nan 8.280 nan 0.000 0.462 10 T N 2.789 117.214 114.554 -0.214 0.000 2.906 10 T HA 0.698 5.048 4.350 0.000 0.000 0.302 10 T C -0.654 173.939 174.700 -0.178 0.000 1.002 10 T CA -0.657 61.374 62.100 -0.114 0.000 0.988 10 T CB 0.883 69.704 68.868 -0.079 0.000 0.972 10 T HN 0.665 nan 8.240 nan 0.000 0.447 11 A N 5.086 127.912 122.820 0.009 0.000 2.304 11 A HA 0.864 5.184 4.320 0.000 0.000 0.314 11 A C -0.098 177.580 177.584 0.156 0.000 1.187 11 A CA -0.932 51.189 52.037 0.140 0.000 0.810 11 A CB 0.522 19.726 19.000 0.340 0.000 1.183 11 A HN 0.903 nan 8.150 nan 0.000 0.487 12 M N 2.046 121.719 119.600 0.122 0.000 2.263 12 M HA 0.617 5.098 4.480 0.000 0.000 0.295 12 M C -0.432 175.929 176.300 0.102 0.000 1.028 12 M CA -0.487 54.876 55.300 0.105 0.000 0.921 12 M CB 1.913 34.541 32.600 0.048 0.000 1.601 12 M HN 0.568 nan 8.290 nan 0.000 0.440 13 S N 3.048 118.817 115.700 0.116 0.000 2.610 13 S HA 0.733 5.203 4.470 0.000 0.000 0.273 13 S C -0.159 174.468 174.600 0.046 0.000 1.274 13 S CA -0.873 57.384 58.200 0.096 0.000 1.023 13 S CB 0.947 64.227 63.200 0.134 0.000 0.962 13 S HN 0.976 nan 8.310 nan 0.000 0.523 14 R N -0.392 120.128 120.500 0.033 0.000 2.928 14 R HA 0.356 4.696 4.340 0.000 0.000 0.248 14 R C -3.481 172.824 176.300 0.009 0.000 1.796 14 R CA -1.576 54.528 56.100 0.007 0.000 1.477 14 R CB -0.123 30.179 30.300 0.003 0.000 1.484 14 R HN 0.336 nan 8.270 nan 0.000 0.623 15 P HA -0.074 nan 4.420 nan 0.000 0.261 15 P C 1.080 178.382 177.300 0.004 0.000 1.165 15 P CA 2.242 65.349 63.100 0.012 0.000 0.759 15 P CB 0.785 32.490 31.700 0.009 0.000 0.772 16 G N 3.534 112.338 108.800 0.008 0.000 2.779 16 G HA2 -0.402 3.559 3.960 0.000 0.000 0.230 16 G HA3 -0.402 3.559 3.960 0.000 0.000 0.230 16 G C 1.448 176.349 174.900 0.002 0.000 1.243 16 G CA 0.417 45.520 45.100 0.004 0.000 0.769 16 G HN 0.530 nan 8.290 nan 0.000 0.516 17 R N 1.223 121.723 120.500 0.000 0.000 2.115 17 R HA 0.368 4.708 4.340 0.000 0.000 0.230 17 R C 1.514 177.815 176.300 0.003 0.000 1.111 17 R CA 1.303 57.402 56.100 -0.001 0.000 0.976 17 R CB -0.135 30.162 30.300 -0.005 0.000 0.870 17 R HN 1.303 nan 8.270 nan 0.000 0.445 18 G N 0.356 109.161 108.800 0.009 0.000 2.343 18 G HA2 -0.050 3.910 3.960 0.000 0.000 0.289 18 G HA3 -0.050 3.910 3.960 0.000 0.000 0.289 18 G C -1.641 173.272 174.900 0.022 0.000 1.295 18 G CA -0.867 44.241 45.100 0.013 0.000 0.869 18 G HN 0.078 nan 8.290 nan 0.000 0.522 19 E N 0.118 120.334 120.200 0.027 0.000 2.374 19 E HA 0.437 4.787 4.350 0.000 0.000 0.260 19 E C -2.435 174.196 176.600 0.052 0.000 1.101 19 E CA -1.371 55.052 56.400 0.039 0.000 0.907 19 E CB 0.231 29.954 29.700 0.038 0.000 1.014 19 E HN 0.151 nan 8.360 nan 0.000 0.427 20 P HA -0.049 nan 4.420 nan 0.000 0.266 20 P C -0.343 177.021 177.300 0.106 0.000 1.186 20 P CA 0.509 63.666 63.100 0.095 0.000 0.767 20 P CB 0.367 32.142 31.700 0.125 0.000 0.820 21 R N 2.524 123.086 120.500 0.103 0.000 2.540 21 R HA 0.593 4.933 4.340 0.000 0.000 0.287 21 R C -1.446 174.950 176.300 0.160 0.000 0.980 21 R CA -0.645 55.513 56.100 0.097 0.000 0.966 21 R CB 0.496 30.816 30.300 0.033 0.000 1.106 21 R HN 0.380 nan 8.270 nan 0.000 0.480 22 F N 5.340 125.286 119.950 -0.007 0.000 2.539 22 F HA 0.539 5.067 4.527 0.000 0.000 0.318 22 F C -1.364 174.402 175.800 -0.058 0.000 1.135 22 F CA -0.676 57.298 58.000 -0.042 0.000 0.915 22 F CB 1.139 40.129 39.000 -0.016 0.000 1.176 22 F HN 0.325 nan 8.300 nan 0.000 0.440 23 I N 5.179 125.318 120.570 -0.719 0.000 2.608 23 I HA 0.806 4.976 4.170 0.000 0.000 0.295 23 I C -0.912 174.729 176.117 -0.794 0.000 1.049 23 I CA -1.082 59.899 61.300 -0.533 0.000 1.063 23 I CB 2.063 39.887 38.000 -0.293 0.000 1.248 23 I HN 0.741 nan 8.210 nan 0.000 0.424 24 A N 5.191 127.694 122.820 -0.528 0.000 2.455 24 A HA 0.861 5.181 4.320 0.000 0.000 0.300 24 A C -1.035 176.473 177.584 -0.127 0.000 1.040 24 A CA -0.597 51.224 52.037 -0.360 0.000 0.697 24 A CB 1.858 20.448 19.000 -0.684 0.000 1.265 24 A HN 0.626 nan 8.150 nan 0.000 0.407 25 V N -0.492 119.475 119.914 0.087 0.000 2.876 25 V HA 1.004 5.124 4.120 0.000 0.000 0.312 25 V C 0.112 176.230 176.094 0.040 0.000 1.085 25 V CA -0.141 62.179 62.300 0.033 0.000 0.945 25 V CB 1.514 33.393 31.823 0.094 0.000 1.017 25 V HN 1.593 nan 8.190 nan 0.000 0.428 26 G N 1.673 110.241 108.800 -0.386 0.000 2.452 26 G HA2 0.723 4.683 3.960 0.000 0.000 0.324 26 G HA3 0.723 4.683 3.960 0.000 0.000 0.324 26 G C -2.006 172.557 174.900 -0.562 0.000 1.214 26 G CA -0.669 43.959 45.100 -0.786 0.000 0.947 26 G HN 0.675 nan 8.290 nan 0.000 0.478 27 Y N 0.121 120.383 120.300 -0.063 0.000 2.477 27 Y HA 0.507 5.057 4.550 0.000 0.000 0.347 27 Y C -0.244 175.924 175.900 0.447 0.000 0.981 27 Y CA -0.813 57.468 58.100 0.302 0.000 1.033 27 Y CB 2.983 41.639 38.460 0.328 0.000 1.245 27 Y HN 0.352 nan 8.280 nan 0.000 0.455 28 V N 4.527 124.831 119.914 0.651 0.000 2.304 28 V HA 0.300 4.420 4.120 0.000 0.000 0.278 28 V C -0.350 176.024 176.094 0.468 0.000 1.018 28 V CA -0.656 61.922 62.300 0.465 0.000 0.814 28 V CB 0.441 32.456 31.823 0.321 0.000 1.021 28 V HN 0.989 nan 8.190 nan 0.000 0.440 29 D N 3.158 123.800 120.400 0.402 0.000 3.955 29 D HA -0.222 4.418 4.640 0.000 0.000 0.142 29 D C 0.586 177.129 176.300 0.403 0.000 0.877 29 D CA 1.638 55.847 54.000 0.349 0.000 1.100 29 D CB -0.336 40.684 40.800 0.366 0.000 0.533 29 D HN 0.614 nan 8.370 nan 0.000 0.546 30 D N 0.697 121.358 120.400 0.436 0.000 2.342 30 D HA 0.115 4.755 4.640 0.000 0.000 0.221 30 D C -0.171 176.578 176.300 0.748 0.000 1.101 30 D CA 0.542 54.846 54.000 0.506 0.000 0.837 30 D CB 0.209 41.199 40.800 0.316 0.000 0.938 30 D HN 0.074 nan 8.370 nan 0.000 0.508 31 T N 0.954 115.931 114.554 0.705 0.000 2.758 31 T HA 0.182 4.532 4.350 0.000 0.000 0.285 31 T C 0.045 174.923 174.700 0.296 0.000 0.981 31 T CA -0.541 61.871 62.100 0.520 0.000 0.965 31 T CB 2.476 71.646 68.868 0.504 0.000 0.927 31 T HN -0.058 nan 8.240 nan 0.000 0.448 32 Q N 2.467 122.188 119.800 -0.132 0.000 2.288 32 Q HA 0.345 4.685 4.340 0.000 0.000 0.254 32 Q C -0.236 175.628 176.000 -0.227 0.000 0.932 32 Q CA -0.341 55.053 55.803 -0.682 0.000 0.902 32 Q CB 0.404 28.646 28.738 -0.825 0.000 1.203 32 Q HN 0.840 nan 8.270 nan 0.000 0.415 33 F N 2.212 121.968 119.950 -0.322 0.000 2.819 33 F HA 0.319 4.846 4.527 0.000 0.000 0.325 33 F C -0.437 175.239 175.800 -0.206 0.000 1.041 33 F CA -0.381 57.400 58.000 -0.365 0.000 1.184 33 F CB 0.404 39.094 39.000 -0.517 0.000 1.019 33 F HN 0.201 nan 8.300 nan 0.000 0.590 34 V N -0.696 118.818 119.914 -0.666 0.000 3.159 34 V HA 0.753 4.873 4.120 0.000 0.000 0.308 34 V C -1.142 174.820 176.094 -0.220 0.000 1.190 34 V CA -1.021 61.120 62.300 -0.265 0.000 1.037 34 V CB 1.995 33.759 31.823 -0.098 0.000 1.060 34 V HN 0.498 nan 8.190 nan 0.000 0.437 35 R N 1.742 122.212 120.500 -0.050 0.000 2.561 35 R HA 0.593 4.933 4.340 0.000 0.000 0.266 35 R C -2.838 173.464 176.300 0.003 0.000 1.091 35 R CA -0.388 55.668 56.100 -0.074 0.000 0.927 35 R CB 2.389 32.622 30.300 -0.111 0.000 1.240 35 R HN 0.986 nan 8.270 nan 0.000 0.449 36 F N 3.065 122.861 119.950 -0.257 0.000 2.561 36 F HA 0.435 4.962 4.527 0.000 0.000 0.313 36 F C -1.571 174.096 175.800 -0.223 0.000 1.126 36 F CA -0.577 57.278 58.000 -0.241 0.000 0.918 36 F CB 1.908 40.619 39.000 -0.482 0.000 1.199 36 F HN 0.555 nan 8.300 nan 0.000 0.444 37 D N 3.241 123.119 120.400 -0.870 0.000 2.575 37 D HA 0.190 4.830 4.640 0.000 0.000 0.250 37 D C -0.795 175.112 176.300 -0.655 0.000 1.279 37 D CA -0.335 53.337 54.000 -0.548 0.000 0.925 37 D CB 1.706 42.313 40.800 -0.321 0.000 1.261 37 D HN 0.439 nan 8.370 nan 0.000 0.567 38 S N 2.632 118.124 115.700 -0.346 0.000 4.085 38 S HA 0.260 4.730 4.470 0.000 0.000 0.189 38 S C 0.140 174.690 174.600 -0.083 0.000 1.392 38 S CA -0.276 57.846 58.200 -0.131 0.000 0.972 38 S CB 0.185 63.505 63.200 0.201 0.000 1.482 38 S HN 0.436 nan 8.310 nan 0.000 0.446 39 D N -0.204 120.106 120.400 -0.149 0.000 2.148 39 D HA 0.260 4.900 4.640 0.000 0.000 0.577 39 D C 0.610 176.844 176.300 -0.111 0.000 0.879 39 D CA 0.213 54.156 54.000 -0.095 0.000 1.108 39 D CB 0.043 40.795 40.800 -0.079 0.000 1.442 39 D HN 0.630 nan 8.370 nan 0.000 0.437 40 A N 0.777 123.497 122.820 -0.165 0.000 2.386 40 A HA 0.565 4.885 4.320 0.000 0.000 0.246 40 A C 1.837 179.356 177.584 -0.108 0.000 1.089 40 A CA 0.558 52.508 52.037 -0.145 0.000 0.790 40 A CB 0.189 19.074 19.000 -0.192 0.000 1.042 40 A HN 0.209 nan 8.150 nan 0.000 0.497 41 A N 1.122 123.892 122.820 -0.083 0.000 1.894 41 A HA -0.083 4.237 4.320 0.000 0.000 0.220 41 A C 1.331 178.883 177.584 -0.053 0.000 1.237 41 A CA 2.365 54.366 52.037 -0.059 0.000 0.660 41 A CB -1.126 17.843 19.000 -0.052 0.000 0.835 41 A HN 1.818 nan 8.150 nan 0.000 0.461 42 S N 0.017 115.680 115.700 -0.061 0.000 2.669 42 S HA 0.532 5.002 4.470 0.000 0.000 0.315 42 S C -2.893 171.667 174.600 -0.066 0.000 1.106 42 S CA -1.605 56.572 58.200 -0.040 0.000 1.107 42 S CB 1.566 64.753 63.200 -0.022 0.000 0.990 42 S HN 0.315 nan 8.310 nan 0.000 0.471 43 P HA 0.121 nan 4.420 nan 0.000 0.258 43 P C -0.411 176.921 177.300 0.054 0.000 1.214 43 P CA 0.244 63.246 63.100 -0.163 0.000 0.872 43 P CB -0.248 31.438 31.700 -0.024 0.000 0.890 44 R N 0.432 120.922 120.500 -0.017 0.000 2.710 44 R HA 0.567 4.907 4.340 0.000 0.000 0.270 44 R C -1.044 175.455 176.300 0.331 0.000 1.021 44 R CA -0.897 55.368 56.100 0.274 0.000 0.889 44 R CB 0.091 30.477 30.300 0.143 0.000 1.243 44 R HN -0.012 nan 8.270 nan 0.000 0.464 45 T N 1.760 116.625 114.554 0.518 0.000 2.814 45 T HA 0.171 4.522 4.350 0.000 0.000 0.297 45 T C -0.527 174.348 174.700 0.292 0.000 0.956 45 T CA -0.147 62.267 62.100 0.523 0.000 1.123 45 T CB 0.535 69.799 68.868 0.660 0.000 0.902 45 T HN 0.438 nan 8.240 nan 0.000 0.528 46 E N 3.842 124.141 120.200 0.165 0.000 2.227 46 E HA 0.366 4.716 4.350 0.000 0.000 0.268 46 E C -2.422 174.191 176.600 0.021 0.000 0.907 46 E CA -2.442 53.936 56.400 -0.037 0.000 0.786 46 E CB 1.853 31.502 29.700 -0.084 0.000 1.191 46 E HN 0.363 nan 8.360 nan 0.000 0.411 47 P HA 0.208 nan 4.420 nan 0.000 0.278 47 P C -0.253 176.998 177.300 -0.082 0.000 1.238 47 P CA -0.392 62.718 63.100 0.018 0.000 0.794 47 P CB 1.290 32.953 31.700 -0.061 0.000 0.955 48 R N 0.534 120.964 120.500 -0.118 0.000 2.509 48 R HA 0.451 4.791 4.340 0.000 0.000 0.297 48 R C 0.280 176.455 176.300 -0.208 0.000 0.951 48 R CA -0.178 55.824 56.100 -0.163 0.000 1.103 48 R CB 0.643 30.831 30.300 -0.188 0.000 1.283 48 R HN 0.571 nan 8.270 nan 0.000 0.534 49 A N 1.369 123.992 122.820 -0.329 0.000 2.454 49 A HA 0.607 4.927 4.320 0.000 0.000 0.302 49 A C -2.046 175.245 177.584 -0.488 0.000 1.079 49 A CA -1.317 50.420 52.037 -0.500 0.000 0.731 49 A CB 1.881 20.272 19.000 -1.014 0.000 1.299 49 A HN -0.173 nan 8.150 nan 0.000 0.413 50 P HA -0.122 nan 4.420 nan 0.000 0.217 50 P C 1.338 178.599 177.300 -0.066 0.000 1.151 50 P CA 1.406 64.428 63.100 -0.130 0.000 0.828 50 P CB -0.171 31.523 31.700 -0.011 0.000 0.788 51 W N -0.006 121.322 121.300 0.047 0.000 2.468 51 W HA -0.026 4.634 4.660 0.000 0.000 0.262 51 W C 1.376 177.936 176.519 0.067 0.000 1.241 51 W CA -0.143 57.229 57.345 0.044 0.000 1.232 51 W CB -1.475 27.995 29.460 0.017 0.000 1.124 51 W HN -0.124 nan 8.180 nan 0.000 0.597 52 I N 1.736 122.210 120.570 -0.160 0.000 3.251 52 I HA -0.061 4.109 4.170 0.000 0.000 0.277 52 I C 2.068 178.347 176.117 0.269 0.000 1.268 52 I CA 0.923 62.229 61.300 0.010 0.000 1.449 52 I CB -0.358 37.535 38.000 -0.179 0.000 1.083 52 I HN -0.096 nan 8.210 nan 0.000 0.464 53 E N 0.156 120.477 120.200 0.202 0.000 2.358 53 E HA -0.202 4.148 4.350 0.000 0.000 0.195 53 E C 1.475 178.237 176.600 0.269 0.000 1.010 53 E CA 0.658 57.215 56.400 0.260 0.000 0.856 53 E CB -0.089 29.662 29.700 0.084 0.000 0.795 53 E HN 0.702 nan 8.360 nan 0.000 0.504 54 Q N 0.977 120.905 119.800 0.213 0.000 2.466 54 Q HA 0.039 4.379 4.340 0.000 0.000 0.210 54 Q C -0.015 176.088 176.000 0.172 0.000 0.961 54 Q CA 0.425 56.333 55.803 0.175 0.000 0.953 54 Q CB 0.139 28.964 28.738 0.145 0.000 1.011 54 Q HN 0.003 nan 8.270 nan 0.000 0.516 55 E N 1.443 121.768 120.200 0.208 0.000 2.266 55 E HA 0.334 4.684 4.350 0.000 0.000 0.277 55 E C 0.065 176.836 176.600 0.286 0.000 1.018 55 E CA -0.202 56.252 56.400 0.090 0.000 0.840 55 E CB 1.445 30.919 29.700 -0.377 0.000 1.082 55 E HN 0.352 nan 8.360 nan 0.000 0.395 56 G N 2.423 111.352 108.800 0.214 0.000 2.634 56 G HA2 0.146 4.106 3.960 0.000 0.000 0.255 56 G HA3 0.146 4.106 3.960 0.000 0.000 0.255 56 G C -1.593 173.531 174.900 0.374 0.000 1.205 56 G CA -0.962 44.301 45.100 0.272 0.000 0.884 56 G HN 0.280 nan 8.290 nan 0.000 0.549 57 P HA -0.177 nan 4.420 nan 0.000 0.216 57 P C 1.745 179.221 177.300 0.293 0.000 1.154 57 P CA 1.153 64.483 63.100 0.383 0.000 0.865 57 P CB 0.259 32.095 31.700 0.228 0.000 0.789 58 E N -1.162 119.158 120.200 0.201 0.000 2.070 58 E HA -0.243 4.107 4.350 0.000 0.000 0.197 58 E C 1.984 178.641 176.600 0.095 0.000 1.004 58 E CA 1.498 57.980 56.400 0.136 0.000 0.805 58 E CB -0.907 28.870 29.700 0.129 0.000 0.744 58 E HN 0.260 nan 8.360 nan 0.000 0.451 59 Y N -0.273 119.987 120.300 -0.066 0.000 2.097 59 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 59 Y C 2.154 177.856 175.900 -0.331 0.000 1.152 59 Y CA 2.503 60.441 58.100 -0.269 0.000 1.136 59 Y CB -0.879 37.318 38.460 -0.440 0.000 0.975 59 Y HN 0.075 nan 8.280 nan 0.000 0.498 60 W N 0.543 121.918 121.300 0.124 0.000 2.355 60 W HA -0.172 4.488 4.660 0.000 0.000 0.309 60 W C 2.409 178.910 176.519 -0.031 0.000 1.206 60 W CA 1.489 58.857 57.345 0.038 0.000 1.284 60 W CB -0.899 28.646 29.460 0.143 0.000 1.145 60 W HN 0.173 nan 8.180 nan 0.000 0.502 61 D N 0.181 120.690 120.400 0.182 0.000 2.123 61 D HA -0.225 4.415 4.640 0.000 0.000 0.196 61 D C 2.173 178.453 176.300 -0.034 0.000 0.992 61 D CA 1.639 55.691 54.000 0.088 0.000 0.833 61 D CB -0.169 40.680 40.800 0.083 0.000 0.954 61 D HN -0.037 nan 8.370 nan 0.000 0.455 62 R N -0.055 120.375 120.500 -0.118 0.000 2.083 62 R HA -0.124 4.216 4.340 0.000 0.000 0.237 62 R C 2.145 178.241 176.300 -0.339 0.000 1.137 62 R CA 1.601 57.571 56.100 -0.217 0.000 0.951 62 R CB -0.186 29.962 30.300 -0.252 0.000 0.851 62 R HN 0.278 nan 8.270 nan 0.000 0.434 63 N N -0.611 117.829 118.700 -0.433 0.000 2.084 63 N HA -0.129 4.612 4.740 0.000 0.000 0.190 63 N C 1.601 176.854 175.510 -0.428 0.000 1.030 63 N CA 2.021 54.749 53.050 -0.537 0.000 0.849 63 N CB -0.245 38.021 38.487 -0.368 0.000 1.012 63 N HN 0.288 nan 8.380 nan 0.000 0.423 64 T N 1.930 116.426 114.554 -0.096 0.000 2.720 64 T HA -0.111 4.239 4.350 0.000 0.000 0.268 64 T C 1.894 176.515 174.700 -0.131 0.000 1.037 64 T CA 1.020 63.128 62.100 0.014 0.000 1.144 64 T CB -0.102 68.868 68.868 0.170 0.000 0.864 64 T HN 0.201 nan 8.240 nan 0.000 0.444 65 Q N 0.580 120.288 119.800 -0.154 0.000 2.050 65 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 65 Q C 2.467 178.318 176.000 -0.249 0.000 0.980 65 Q CA 1.159 56.869 55.803 -0.156 0.000 0.840 65 Q CB -0.668 27.995 28.738 -0.126 0.000 0.898 65 Q HN 0.539 nan 8.270 nan 0.000 0.424 66 I N 0.031 120.371 120.570 -0.383 0.000 2.163 66 I HA -0.280 3.890 4.170 0.000 0.000 0.243 66 I C 1.980 177.814 176.117 -0.471 0.000 1.085 66 I CA 1.171 62.193 61.300 -0.464 0.000 1.347 66 I CB -0.334 37.277 38.000 -0.648 0.000 1.044 66 I HN 0.049 nan 8.210 nan 0.000 0.408 67 F N 1.162 120.826 119.950 -0.476 0.000 2.134 67 F HA -0.160 4.367 4.527 0.000 0.000 0.299 67 F C 2.459 177.825 175.800 -0.724 0.000 1.097 67 F CA 1.179 58.710 58.000 -0.781 0.000 1.264 67 F CB -0.941 37.172 39.000 -1.478 0.000 1.001 67 F HN -0.068 nan 8.300 nan 0.000 0.479 68 K N -0.392 119.817 120.400 -0.318 0.000 2.063 68 K HA -0.143 4.177 4.320 0.000 0.000 0.208 68 K C 2.005 178.528 176.600 -0.129 0.000 1.048 68 K CA 1.939 58.167 56.287 -0.097 0.000 0.928 68 K CB -0.616 31.883 32.500 -0.003 0.000 0.713 68 K HN 0.230 nan 8.250 nan 0.000 0.442 69 T N 1.391 115.845 114.554 -0.167 0.000 2.737 69 T HA -0.091 4.259 4.350 0.000 0.000 0.265 69 T C 1.560 176.150 174.700 -0.184 0.000 1.038 69 T CA 1.275 63.286 62.100 -0.148 0.000 1.144 69 T CB -0.278 68.503 68.868 -0.146 0.000 0.866 69 T HN 0.184 nan 8.240 nan 0.000 0.434 70 N N 1.039 119.579 118.700 -0.267 0.000 2.094 70 N HA -0.093 4.648 4.740 0.000 0.000 0.191 70 N C 2.021 177.249 175.510 -0.470 0.000 1.023 70 N CA 1.442 54.296 53.050 -0.325 0.000 0.857 70 N CB -0.913 37.284 38.487 -0.483 0.000 1.013 70 N HN 0.381 nan 8.380 nan 0.000 0.426 71 T N 1.290 115.487 114.554 -0.596 0.000 2.759 71 T HA -0.155 4.195 4.350 0.000 0.000 0.269 71 T C 1.852 176.500 174.700 -0.087 0.000 1.042 71 T CA 1.243 63.133 62.100 -0.350 0.000 1.140 71 T CB -0.154 68.682 68.868 -0.053 0.000 0.864 71 T HN 0.420 nan 8.240 nan 0.000 0.455 72 Q N 0.167 119.918 119.800 -0.081 0.000 2.096 72 Q HA -0.028 4.312 4.340 0.000 0.000 0.197 72 Q C 2.681 178.656 176.000 -0.040 0.000 0.964 72 Q CA 1.284 57.066 55.803 -0.036 0.000 0.838 72 Q CB -0.254 28.459 28.738 -0.042 0.000 0.906 72 Q HN 0.453 nan 8.270 nan 0.000 0.444 73 T N 0.285 114.794 114.554 -0.075 0.000 2.746 73 T HA -0.175 4.175 4.350 0.000 0.000 0.267 73 T C 1.366 175.964 174.700 -0.172 0.000 1.039 73 T CA 1.301 63.324 62.100 -0.129 0.000 1.142 73 T CB -0.369 68.391 68.868 -0.180 0.000 0.866 73 T HN 0.287 nan 8.240 nan 0.000 0.444 74 Y N 1.380 121.646 120.300 -0.057 0.000 2.293 74 Y HA 0.008 4.558 4.550 0.000 0.000 0.291 74 Y C 2.656 178.580 175.900 0.040 0.000 1.137 74 Y CA 0.719 58.842 58.100 0.038 0.000 1.202 74 Y CB -0.224 38.314 38.460 0.131 0.000 0.990 74 Y HN 0.068 nan 8.280 nan 0.000 0.537 75 R N -0.052 120.525 120.500 0.128 0.000 2.081 75 R HA -0.200 4.140 4.340 0.000 0.000 0.235 75 R C 2.174 178.487 176.300 0.022 0.000 1.131 75 R CA 1.672 57.822 56.100 0.083 0.000 0.960 75 R CB -0.319 30.017 30.300 0.059 0.000 0.856 75 R HN 0.425 nan 8.270 nan 0.000 0.436 76 E N 0.353 120.543 120.200 -0.017 0.000 2.072 76 E HA -0.137 4.213 4.350 0.000 0.000 0.191 76 E C 1.783 178.330 176.600 -0.088 0.000 0.985 76 E CA 1.194 57.564 56.400 -0.050 0.000 0.801 76 E CB 0.163 29.828 29.700 -0.058 0.000 0.750 76 E HN 0.177 nan 8.360 nan 0.000 0.452 77 S N 0.853 116.491 115.700 -0.105 0.000 2.359 77 S HA -0.157 4.313 4.470 0.000 0.000 0.224 77 S C 1.989 176.486 174.600 -0.171 0.000 1.035 77 S CA 0.925 59.033 58.200 -0.152 0.000 1.018 77 S CB -0.253 62.837 63.200 -0.183 0.000 0.876 77 S HN 0.252 nan 8.310 nan 0.000 0.448 78 L N 0.955 122.144 121.223 -0.056 0.000 2.012 78 L HA -0.165 4.175 4.340 0.000 0.000 0.210 78 L C 2.740 179.548 176.870 -0.104 0.000 1.073 78 L CA 1.586 56.410 54.840 -0.026 0.000 0.748 78 L CB -0.435 41.686 42.059 0.103 0.000 0.891 78 L HN 0.263 nan 8.230 nan 0.000 0.431 79 R N 0.110 120.559 120.500 -0.086 0.000 2.091 79 R HA -0.191 4.149 4.340 0.000 0.000 0.238 79 R C 2.116 178.281 176.300 -0.226 0.000 1.136 79 R CA 1.896 57.935 56.100 -0.103 0.000 0.959 79 R CB -0.122 30.140 30.300 -0.063 0.000 0.856 79 R HN 0.361 nan 8.270 nan 0.000 0.437 80 N N 0.564 119.071 118.700 -0.321 0.000 2.084 80 N HA -0.150 4.591 4.740 0.000 0.000 0.190 80 N C 1.763 176.593 175.510 -1.134 0.000 1.030 80 N CA 1.287 53.988 53.050 -0.582 0.000 0.849 80 N CB -0.256 37.942 38.487 -0.482 0.000 1.012 80 N HN 0.238 nan 8.380 nan 0.000 0.423 81 L N 0.406 121.080 121.223 -0.914 0.000 2.046 81 L HA -0.079 4.261 4.340 0.000 0.000 0.208 81 L C 2.543 179.105 176.870 -0.512 0.000 1.077 81 L CA 0.934 55.221 54.840 -0.922 0.000 0.747 81 L CB -0.301 41.190 42.059 -0.946 0.000 0.896 81 L HN 0.169 nan 8.230 nan 0.000 0.432 82 R N 0.039 120.353 120.500 -0.311 0.000 2.103 82 R HA -0.179 4.161 4.340 0.000 0.000 0.242 82 R C 2.237 178.487 176.300 -0.083 0.000 1.142 82 R CA 1.611 57.644 56.100 -0.112 0.000 0.960 82 R CB -0.491 29.784 30.300 -0.042 0.000 0.858 82 R HN 0.446 nan 8.270 nan 0.000 0.439 83 G N -0.497 108.196 108.800 -0.178 0.000 2.402 83 G HA2 -0.253 3.708 3.960 0.000 0.000 0.216 83 G HA3 -0.253 3.708 3.960 0.000 0.000 0.216 83 G C 0.928 175.836 174.900 0.013 0.000 1.162 83 G CA 0.593 45.643 45.100 -0.083 0.000 0.777 83 G HN 0.276 nan 8.290 nan 0.000 0.539 84 Y N 0.019 120.210 120.300 -0.182 0.000 2.165 84 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 84 Y C 2.277 178.014 175.900 -0.272 0.000 1.155 84 Y CA 0.125 58.048 58.100 -0.296 0.000 1.164 84 Y CB -1.057 37.092 38.460 -0.520 0.000 0.978 84 Y HN 0.281 nan 8.280 nan 0.000 0.513 85 Y N -0.150 120.229 120.300 0.131 0.000 2.490 85 Y HA 0.112 4.662 4.550 0.000 0.000 0.281 85 Y C 0.679 176.618 175.900 0.065 0.000 1.174 85 Y CA -0.481 57.677 58.100 0.097 0.000 1.295 85 Y CB -0.663 37.863 38.460 0.110 0.000 1.062 85 Y HN 0.147 nan 8.280 nan 0.000 0.522 86 N N 1.717 120.513 118.700 0.160 0.000 2.738 86 N HA -0.219 4.521 4.740 0.000 0.000 0.249 86 N C -0.795 174.785 175.510 0.116 0.000 1.047 86 N CA 0.684 53.801 53.050 0.112 0.000 0.707 86 N CB -0.972 37.575 38.487 0.100 0.000 0.937 86 N HN 0.536 nan 8.380 nan 0.000 0.545 87 Q N -0.169 119.702 119.800 0.119 0.000 2.222 87 Q HA 0.431 4.771 4.340 0.000 0.000 0.252 87 Q C 0.036 176.111 176.000 0.124 0.000 0.926 87 Q CA -0.504 55.378 55.803 0.132 0.000 0.899 87 Q CB 1.134 29.949 28.738 0.128 0.000 1.250 87 Q HN 0.132 nan 8.270 nan 0.000 0.441 88 S N 1.548 117.328 115.700 0.134 0.000 2.564 88 S HA -0.034 4.436 4.470 0.000 0.000 0.278 88 S C 0.780 175.452 174.600 0.120 0.000 1.333 88 S CA -0.417 57.844 58.200 0.102 0.000 1.048 88 S CB 0.437 63.684 63.200 0.079 0.000 0.900 88 S HN 0.700 nan 8.310 nan 0.000 0.505 89 E N 0.917 121.167 120.200 0.084 0.000 2.485 89 E HA 0.088 4.438 4.350 0.000 0.000 0.194 89 E C 1.022 177.658 176.600 0.060 0.000 1.098 89 E CA 0.364 56.812 56.400 0.080 0.000 0.878 89 E CB -0.148 29.584 29.700 0.053 0.000 0.939 89 E HN 0.627 nan 8.360 nan 0.000 0.503 90 A N 1.093 123.944 122.820 0.052 0.000 2.220 90 A HA 0.314 4.634 4.320 0.000 0.000 0.211 90 A C 1.190 178.770 177.584 -0.007 0.000 1.176 90 A CA 0.306 52.356 52.037 0.022 0.000 0.834 90 A CB 0.342 19.353 19.000 0.018 0.000 0.868 90 A HN 0.278 nan 8.150 nan 0.000 0.488 91 G N -0.378 108.414 108.800 -0.013 0.000 2.371 91 G HA2 0.438 4.399 3.960 0.000 0.000 0.326 91 G HA3 0.438 4.399 3.960 0.000 0.000 0.326 91 G C -0.217 174.496 174.900 -0.312 0.000 1.127 91 G CA -0.011 44.998 45.100 -0.153 0.000 0.885 91 G HN 0.142 nan 8.290 nan 0.000 0.477 92 S N 0.595 116.093 115.700 -0.337 0.000 2.565 92 S HA 0.452 4.923 4.470 0.000 0.000 0.276 92 S C -0.373 173.903 174.600 -0.540 0.000 1.326 92 S CA -0.519 57.513 58.200 -0.279 0.000 1.045 92 S CB 0.151 63.259 63.200 -0.153 0.000 0.918 92 S HN 0.579 nan 8.310 nan 0.000 0.505 93 H N 2.469 121.553 119.070 0.022 0.000 2.928 93 H HA 0.549 5.105 4.556 0.000 0.000 0.371 93 H C -0.794 174.560 175.328 0.043 0.000 1.186 93 H CA -0.592 55.455 56.048 -0.002 0.000 1.134 93 H CB 1.419 31.244 29.762 0.106 0.000 1.824 93 H HN 0.524 nan 8.280 nan 0.000 0.554 94 I N 2.470 123.119 120.570 0.132 0.000 2.582 94 I HA 0.332 4.502 4.170 0.000 0.000 0.292 94 I C -0.402 175.856 176.117 0.236 0.000 1.066 94 I CA -0.524 60.862 61.300 0.144 0.000 1.053 94 I CB 2.480 40.513 38.000 0.055 0.000 1.241 94 I HN 0.222 nan 8.210 nan 0.000 0.421 95 I N 5.222 125.966 120.570 0.291 0.000 2.433 95 I HA 0.383 4.553 4.170 0.000 0.000 0.292 95 I C -0.656 175.626 176.117 0.276 0.000 1.001 95 I CA -0.480 61.025 61.300 0.342 0.000 1.119 95 I CB 1.888 40.117 38.000 0.383 0.000 1.289 95 I HN 0.526 nan 8.210 nan 0.000 0.438 96 Q N 5.814 125.774 119.800 0.266 0.000 2.353 96 Q HA 0.616 4.956 4.340 0.000 0.000 0.268 96 Q C -0.895 175.281 176.000 0.294 0.000 1.045 96 Q CA -0.865 55.080 55.803 0.236 0.000 0.811 96 Q CB 3.393 32.239 28.738 0.181 0.000 1.305 96 Q HN 0.468 nan 8.270 nan 0.000 0.447 97 R N 2.423 123.105 120.500 0.302 0.000 2.686 97 R HA 0.627 4.967 4.340 0.000 0.000 0.283 97 R C -1.661 174.719 176.300 0.133 0.000 0.978 97 R CA -0.483 55.799 56.100 0.303 0.000 0.897 97 R CB 1.730 32.294 30.300 0.442 0.000 1.192 97 R HN 0.689 nan 8.270 nan 0.000 0.457 98 M N 4.907 124.573 119.600 0.109 0.000 2.386 98 M HA 0.416 4.896 4.480 0.000 0.000 0.293 98 M C -2.023 174.277 176.300 -0.001 0.000 1.120 98 M CA -0.702 54.527 55.300 -0.119 0.000 0.909 98 M CB 1.980 34.568 32.600 -0.019 0.000 1.661 98 M HN 0.760 nan 8.290 nan 0.000 0.452 99 Y N 1.518 121.766 120.300 -0.086 0.000 2.638 99 Y HA 0.952 5.503 4.550 0.000 0.000 0.335 99 Y C -0.786 175.190 175.900 0.127 0.000 1.155 99 Y CA -0.462 57.684 58.100 0.075 0.000 1.046 99 Y CB 1.028 39.541 38.460 0.088 0.000 1.303 99 Y HN 0.908 nan 8.280 nan 0.000 0.460 100 G N -0.697 108.400 108.800 0.495 0.000 2.320 100 G HA2 0.503 4.464 3.960 0.000 0.000 0.296 100 G HA3 0.503 4.464 3.960 0.000 0.000 0.296 100 G C -1.739 173.390 174.900 0.382 0.000 1.306 100 G CA -0.437 44.922 45.100 0.431 0.000 0.836 100 G HN 1.619 nan 8.290 nan 0.000 0.517 101 c N -0.675 118.105 118.600 0.300 0.000 2.797 101 c HA 0.881 5.451 4.570 0.000 0.000 0.306 101 c C -1.271 172.932 174.090 0.187 0.000 1.207 101 c CA -1.296 55.142 56.329 0.183 0.000 1.507 101 c CB 1.771 44.339 42.510 0.097 0.000 2.028 101 c HN 0.665 nan 8.230 nan 0.000 0.475 102 D N 1.665 122.145 120.400 0.133 0.000 2.278 102 D HA 0.537 5.177 4.640 0.000 0.000 0.245 102 D C -0.717 175.635 176.300 0.087 0.000 1.052 102 D CA -0.068 54.012 54.000 0.134 0.000 0.834 102 D CB 2.016 42.899 40.800 0.140 0.000 1.194 102 D HN 0.522 nan 8.370 nan 0.000 0.481 103 L N 2.109 123.393 121.223 0.102 0.000 2.276 103 L HA 0.444 4.784 4.340 0.000 0.000 0.286 103 L C 1.016 177.923 176.870 0.061 0.000 1.061 103 L CA 0.042 54.929 54.840 0.079 0.000 0.807 103 L CB 1.221 43.347 42.059 0.111 0.000 1.177 103 L HN 0.428 nan 8.230 nan 0.000 0.429 104 G N 4.444 113.266 108.800 0.036 0.000 2.535 104 G HA2 0.331 4.291 3.960 0.000 0.000 0.282 104 G HA3 0.331 4.291 3.960 0.000 0.000 0.282 104 G C -1.816 173.098 174.900 0.025 0.000 1.350 104 G CA -0.393 44.722 45.100 0.024 0.000 1.039 104 G HN 0.608 nan 8.290 nan 0.000 0.509 105 P HA -0.051 nan 4.420 nan 0.000 0.219 105 P C 0.666 177.973 177.300 0.011 0.000 1.150 105 P CA 1.395 64.503 63.100 0.014 0.000 0.814 105 P CB 0.053 31.756 31.700 0.005 0.000 0.787 106 D N -1.018 119.385 120.400 0.005 0.000 2.352 106 D HA 0.106 4.746 4.640 0.000 0.000 0.232 106 D C 1.419 177.716 176.300 -0.005 0.000 1.055 106 D CA 0.474 54.473 54.000 -0.002 0.000 0.891 106 D CB -1.149 39.648 40.800 -0.006 0.000 0.897 106 D HN 0.269 nan 8.370 nan 0.000 0.529 107 G N -0.038 108.764 108.800 0.004 0.000 2.155 107 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 107 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 107 G C 0.313 175.206 174.900 -0.011 0.000 0.983 107 G CA 0.248 45.346 45.100 -0.003 0.000 0.676 107 G HN 0.506 nan 8.290 nan 0.000 0.528 108 R N -1.243 119.252 120.500 -0.008 0.000 2.875 108 R HA 0.707 5.047 4.340 0.000 0.000 0.251 108 R C 0.096 176.391 176.300 -0.008 0.000 1.123 108 R CA -1.211 54.880 56.100 -0.015 0.000 1.064 108 R CB 0.847 31.136 30.300 -0.019 0.000 1.205 108 R HN 0.201 nan 8.270 nan 0.000 0.503 109 L N 1.649 122.862 121.223 -0.017 0.000 2.540 109 L HA -0.019 4.321 4.340 0.000 0.000 0.276 109 L C 0.485 177.347 176.870 -0.013 0.000 1.212 109 L CA 0.793 55.624 54.840 -0.016 0.000 0.893 109 L CB 0.296 42.336 42.059 -0.032 0.000 1.138 109 L HN 0.617 nan 8.230 nan 0.000 0.491 110 L N 3.648 124.868 121.223 -0.005 0.000 2.349 110 L HA 0.339 4.679 4.340 0.000 0.000 0.200 110 L C 0.410 177.263 176.870 -0.028 0.000 1.064 110 L CA -0.075 54.762 54.840 -0.005 0.000 0.821 110 L CB 0.293 42.362 42.059 0.017 0.000 1.027 110 L HN 0.681 nan 8.230 nan 0.000 0.476 111 R N -1.493 118.977 120.500 -0.050 0.000 2.668 111 R HA 0.517 4.858 4.340 0.000 0.000 0.272 111 R C -0.832 175.314 176.300 -0.257 0.000 1.019 111 R CA -0.248 55.758 56.100 -0.155 0.000 0.894 111 R CB 1.895 32.094 30.300 -0.168 0.000 1.228 111 R HN 0.105 nan 8.270 nan 0.000 0.460 112 G N 1.198 109.802 108.800 -0.327 0.000 2.448 112 G HA2 0.554 4.514 3.960 0.000 0.000 0.324 112 G HA3 0.554 4.514 3.960 0.000 0.000 0.324 112 G C -1.203 173.459 174.900 -0.398 0.000 1.203 112 G CA -0.245 44.712 45.100 -0.237 0.000 0.954 112 G HN 0.439 nan 8.290 nan 0.000 0.480 113 H N 0.408 119.563 119.070 0.141 0.000 2.768 113 H HA 0.557 5.113 4.556 0.000 0.000 0.371 113 H C -1.532 173.930 175.328 0.222 0.000 1.151 113 H CA -0.571 55.569 56.048 0.154 0.000 1.165 113 H CB 2.986 32.828 29.762 0.134 0.000 1.722 113 H HN 0.571 nan 8.280 nan 0.000 0.543 114 D N 1.873 122.486 120.400 0.355 0.000 2.300 114 D HA 0.132 4.772 4.640 0.000 0.000 0.218 114 D C -1.229 175.308 176.300 0.395 0.000 1.326 114 D CA -0.292 53.936 54.000 0.380 0.000 0.942 114 D CB 0.894 41.901 40.800 0.346 0.000 1.495 114 D HN 0.459 nan 8.370 nan 0.000 0.545 115 Q N 1.277 121.292 119.800 0.357 0.000 2.347 115 Q HA 0.745 5.085 4.340 0.000 0.000 0.271 115 Q C -1.041 175.164 176.000 0.343 0.000 1.064 115 Q CA -0.966 55.038 55.803 0.335 0.000 0.800 115 Q CB 2.414 31.305 28.738 0.255 0.000 1.304 115 Q HN 0.274 nan 8.270 nan 0.000 0.438 116 S N 0.742 116.662 115.700 0.366 0.000 2.536 116 S HA 0.879 5.349 4.470 0.000 0.000 0.298 116 S C -1.262 173.547 174.600 0.349 0.000 1.083 116 S CA -0.735 57.688 58.200 0.373 0.000 0.995 116 S CB 1.777 65.234 63.200 0.428 0.000 1.058 116 S HN 0.655 nan 8.310 nan 0.000 0.488 117 A N 1.890 124.900 122.820 0.317 0.000 2.414 117 A HA 0.726 5.046 4.320 0.000 0.000 0.306 117 A C -1.972 175.805 177.584 0.321 0.000 1.054 117 A CA -0.520 51.698 52.037 0.302 0.000 0.724 117 A CB 1.056 20.186 19.000 0.217 0.000 1.267 117 A HN 0.725 nan 8.150 nan 0.000 0.418 118 Y N 1.674 122.071 120.300 0.161 0.000 2.328 118 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 118 Y C -0.098 175.851 175.900 0.081 0.000 0.966 118 Y CA -0.947 57.205 58.100 0.087 0.000 1.136 118 Y CB 0.927 39.428 38.460 0.067 0.000 1.170 118 Y HN 0.891 nan 8.280 nan 0.000 0.470 119 D N 4.552 124.755 120.400 -0.330 0.000 2.708 119 D HA -0.190 4.451 4.640 0.000 0.000 0.236 119 D C 1.210 177.447 176.300 -0.104 0.000 1.146 119 D CA 1.894 55.719 54.000 -0.291 0.000 0.662 119 D CB -1.123 39.393 40.800 -0.472 0.000 1.059 119 D HN 1.198 nan 8.370 nan 0.000 0.428 120 G N -1.025 107.766 108.800 -0.015 0.000 2.179 120 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 120 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 120 G C 0.314 175.242 174.900 0.046 0.000 0.977 120 G CA 0.761 45.871 45.100 0.016 0.000 0.641 120 G HN 0.475 nan 8.290 nan 0.000 0.533 121 K N 0.707 121.150 120.400 0.070 0.000 2.259 121 K HA 0.417 4.737 4.320 0.000 0.000 0.249 121 K C -0.914 175.791 176.600 0.176 0.000 0.942 121 K CA -1.070 55.277 56.287 0.100 0.000 0.816 121 K CB 1.322 33.867 32.500 0.075 0.000 1.155 121 K HN 0.036 nan 8.250 nan 0.000 0.428 122 D N 1.402 121.898 120.400 0.160 0.000 2.533 122 D HA -0.099 4.542 4.640 0.000 0.000 0.236 122 D C 0.195 176.645 176.300 0.251 0.000 1.137 122 D CA 0.748 54.863 54.000 0.193 0.000 0.867 122 D CB 0.355 41.237 40.800 0.138 0.000 1.170 122 D HN 0.487 nan 8.370 nan 0.000 0.474 123 Y N 2.545 122.936 120.300 0.153 0.000 2.583 123 Y HA 0.395 4.945 4.550 0.000 0.000 0.270 123 Y C 0.175 176.117 175.900 0.070 0.000 1.113 123 Y CA 0.031 58.213 58.100 0.137 0.000 1.307 123 Y CB 0.679 39.236 38.460 0.162 0.000 1.369 123 Y HN 0.428 nan 8.280 nan 0.000 0.506 124 I N 0.544 121.220 120.570 0.176 0.000 2.841 124 I HA 0.655 4.826 4.170 0.000 0.000 0.298 124 I C -1.888 174.403 176.117 0.291 0.000 1.304 124 I CA -0.932 60.416 61.300 0.080 0.000 1.019 124 I CB 2.059 39.971 38.000 -0.148 0.000 1.282 124 I HN 0.159 nan 8.210 nan 0.000 0.432 125 A N 5.798 128.840 122.820 0.371 0.000 2.549 125 A HA 0.699 5.019 4.320 0.000 0.000 0.297 125 A C -1.958 175.958 177.584 0.553 0.000 1.061 125 A CA -0.531 51.775 52.037 0.448 0.000 0.690 125 A CB 1.713 20.888 19.000 0.291 0.000 1.287 125 A HN 0.643 nan 8.150 nan 0.000 0.402 126 L N 1.770 123.253 121.223 0.432 0.000 2.331 126 L HA 0.372 4.713 4.340 0.000 0.000 0.278 126 L C -0.146 176.738 176.870 0.022 0.000 1.106 126 L CA -0.181 54.675 54.840 0.027 0.000 0.824 126 L CB 0.321 42.284 42.059 -0.160 0.000 1.142 126 L HN 0.686 nan 8.230 nan 0.000 0.443 127 N N 3.134 121.799 118.700 -0.058 0.000 2.482 127 N HA 0.001 4.741 4.740 0.000 0.000 0.260 127 N C 0.760 176.241 175.510 -0.049 0.000 1.236 127 N CA -0.105 52.934 53.050 -0.019 0.000 0.938 127 N CB 0.583 39.057 38.487 -0.021 0.000 1.128 127 N HN 0.716 nan 8.380 nan 0.000 0.448 128 E N 0.491 120.679 120.200 -0.019 0.000 2.233 128 E HA -0.269 4.081 4.350 0.000 0.000 0.199 128 E C 0.349 176.914 176.600 -0.059 0.000 1.004 128 E CA 1.416 57.795 56.400 -0.035 0.000 0.819 128 E CB 0.107 29.800 29.700 -0.011 0.000 0.738 128 E HN 0.586 nan 8.360 nan 0.000 0.478 129 D N 0.126 120.489 120.400 -0.061 0.000 2.348 129 D HA -0.181 4.459 4.640 0.000 0.000 0.216 129 D C 1.188 177.432 176.300 -0.094 0.000 0.970 129 D CA 0.477 54.436 54.000 -0.067 0.000 0.889 129 D CB -0.362 40.404 40.800 -0.057 0.000 0.912 129 D HN 0.412 nan 8.370 nan 0.000 0.524 130 L N -0.292 120.854 121.223 -0.129 0.000 4.232 130 L HA -0.251 4.089 4.340 0.000 0.000 0.415 130 L C 0.540 177.291 176.870 -0.199 0.000 1.168 130 L CA 0.725 55.466 54.840 -0.165 0.000 0.966 130 L CB -2.509 39.482 42.059 -0.113 0.000 2.052 130 L HN 0.345 nan 8.230 nan 0.000 0.887 131 S N -3.640 111.932 115.700 -0.213 0.000 2.820 131 S HA 0.308 4.778 4.470 0.000 0.000 0.265 131 S C 0.300 174.761 174.600 -0.232 0.000 1.043 131 S CA 0.227 58.309 58.200 -0.196 0.000 1.245 131 S CB 0.968 64.106 63.200 -0.103 0.000 1.187 131 S HN 0.434 nan 8.310 nan 0.000 0.673 132 S N -0.256 115.271 115.700 -0.288 0.000 2.627 132 S HA 0.837 5.307 4.470 0.000 0.000 0.283 132 S C -1.404 173.022 174.600 -0.290 0.000 1.127 132 S CA -0.965 57.108 58.200 -0.212 0.000 0.863 132 S CB 0.850 64.018 63.200 -0.055 0.000 1.121 132 S HN 0.453 nan 8.310 nan 0.000 0.479 133 W N 0.043 121.383 121.300 0.067 0.000 2.762 133 W HA 0.667 5.327 4.660 0.000 0.000 0.355 133 W C -0.415 176.126 176.519 0.038 0.000 1.124 133 W CA -0.678 56.712 57.345 0.075 0.000 1.141 133 W CB 1.980 31.491 29.460 0.086 0.000 1.432 133 W HN 0.575 nan 8.180 nan 0.000 0.586 134 T N 1.962 116.714 114.554 0.329 0.000 2.930 134 T HA 0.561 4.911 4.350 0.000 0.000 0.313 134 T C -0.586 174.170 174.700 0.095 0.000 1.019 134 T CA -0.486 61.712 62.100 0.163 0.000 1.004 134 T CB 0.507 69.454 68.868 0.132 0.000 0.987 134 T HN 0.492 nan 8.240 nan 0.000 0.456 135 A N 2.130 124.952 122.820 0.002 0.000 2.301 135 A HA 0.785 5.105 4.320 0.000 0.000 0.298 135 A C 1.407 178.924 177.584 -0.111 0.000 1.185 135 A CA -0.320 51.637 52.037 -0.134 0.000 0.830 135 A CB 0.472 19.345 19.000 -0.212 0.000 1.112 135 A HN 0.938 nan 8.150 nan 0.000 0.508 136 A N 2.137 124.869 122.820 -0.147 0.000 1.898 136 A HA 0.175 4.495 4.320 0.000 0.000 0.216 136 A C 0.844 178.392 177.584 -0.059 0.000 1.181 136 A CA 1.779 53.776 52.037 -0.067 0.000 0.620 136 A CB -0.299 18.688 19.000 -0.022 0.000 0.819 136 A HN 0.923 nan 8.150 nan 0.000 0.442 137 D N -3.924 116.410 120.400 -0.111 0.000 2.652 137 D HA 0.215 4.855 4.640 0.000 0.000 0.285 137 D C 0.790 177.016 176.300 -0.122 0.000 1.173 137 D CA 0.370 54.337 54.000 -0.055 0.000 0.981 137 D CB 0.062 40.896 40.800 0.056 0.000 1.440 137 D HN 0.056 nan 8.370 nan 0.000 0.485 138 T N -2.517 111.986 114.554 -0.085 0.000 2.803 138 T HA -0.092 4.258 4.350 0.000 0.000 0.269 138 T C 1.930 176.492 174.700 -0.231 0.000 1.052 138 T CA 1.687 63.706 62.100 -0.135 0.000 1.136 138 T CB -0.634 68.178 68.868 -0.093 0.000 0.864 138 T HN 0.564 nan 8.240 nan 0.000 0.467 139 A N 1.936 124.613 122.820 -0.237 0.000 1.898 139 A HA 0.393 4.713 4.320 0.000 0.000 0.216 139 A C 2.829 180.163 177.584 -0.417 0.000 1.181 139 A CA 1.641 53.444 52.037 -0.390 0.000 0.620 139 A CB -1.358 17.333 19.000 -0.515 0.000 0.819 139 A HN 0.734 nan 8.150 nan 0.000 0.442 140 A N -0.690 121.810 122.820 -0.533 0.000 2.019 140 A HA -0.197 4.123 4.320 0.000 0.000 0.219 140 A C 2.046 179.300 177.584 -0.549 0.000 1.164 140 A CA 1.562 53.060 52.037 -0.899 0.000 0.644 140 A CB -0.503 17.838 19.000 -1.099 0.000 0.805 140 A HN 0.677 nan 8.150 nan 0.000 0.449 141 Q N -0.654 118.907 119.800 -0.398 0.000 2.230 141 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 141 Q C 1.853 177.655 176.000 -0.330 0.000 0.963 141 Q CA 1.065 56.684 55.803 -0.307 0.000 0.866 141 Q CB -0.242 28.367 28.738 -0.214 0.000 0.931 141 Q HN 0.770 nan 8.270 nan 0.000 0.452 142 I N 0.130 120.448 120.570 -0.419 0.000 2.202 142 I HA -0.249 3.921 4.170 0.000 0.000 0.242 142 I C 2.120 177.993 176.117 -0.405 0.000 1.091 142 I CA 1.172 62.199 61.300 -0.456 0.000 1.368 142 I CB -0.414 37.111 38.000 -0.793 0.000 1.058 142 I HN 0.154 nan 8.210 nan 0.000 0.410 143 T N -0.025 114.258 114.554 -0.453 0.000 2.746 143 T HA -0.277 4.073 4.350 0.000 0.000 0.267 143 T C 1.854 176.105 174.700 -0.747 0.000 1.039 143 T CA 1.520 63.274 62.100 -0.577 0.000 1.142 143 T CB -0.306 68.194 68.868 -0.613 0.000 0.866 143 T HN 0.394 nan 8.240 nan 0.000 0.444 144 Q N 0.746 120.178 119.800 -0.614 0.000 2.096 144 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 144 Q C 2.445 178.311 176.000 -0.223 0.000 0.982 144 Q CA 1.461 56.972 55.803 -0.486 0.000 0.850 144 Q CB -0.031 28.524 28.738 -0.304 0.000 0.901 144 Q HN 0.473 nan 8.270 nan 0.000 0.422 145 R N 0.108 120.501 120.500 -0.179 0.000 2.073 145 R HA -0.122 4.218 4.340 0.000 0.000 0.234 145 R C 2.449 178.738 176.300 -0.017 0.000 1.134 145 R CA 1.728 57.783 56.100 -0.075 0.000 0.952 145 R CB -0.149 30.095 30.300 -0.094 0.000 0.850 145 R HN 0.198 nan 8.270 nan 0.000 0.433 146 K N -0.247 120.128 120.400 -0.041 0.000 1.991 146 K HA -0.188 4.132 4.320 0.000 0.000 0.212 146 K C 1.888 178.629 176.600 0.235 0.000 1.049 146 K CA 1.622 57.956 56.287 0.079 0.000 0.932 146 K CB -0.205 32.354 32.500 0.098 0.000 0.717 146 K HN 0.215 nan 8.250 nan 0.000 0.441 147 W N 1.815 123.050 121.300 -0.108 0.000 2.392 147 W HA -0.099 4.561 4.660 0.000 0.000 0.279 147 W C 1.757 178.324 176.519 0.081 0.000 1.225 147 W CA 0.656 57.958 57.345 -0.072 0.000 1.233 147 W CB -0.589 28.680 29.460 -0.318 0.000 1.122 147 W HN 0.279 nan 8.180 nan 0.000 0.561 148 E N -0.413 119.956 120.200 0.283 0.000 2.076 148 E HA -0.048 4.302 4.350 0.000 0.000 0.190 148 E C 2.360 179.058 176.600 0.163 0.000 0.979 148 E CA 1.085 57.639 56.400 0.256 0.000 0.807 148 E CB -0.405 29.413 29.700 0.196 0.000 0.761 148 E HN 0.109 nan 8.360 nan 0.000 0.454 149 A N 1.363 124.255 122.820 0.120 0.000 1.972 149 A HA -0.040 4.280 4.320 0.000 0.000 0.219 149 A C 2.217 179.848 177.584 0.077 0.000 1.169 149 A CA 1.534 53.619 52.037 0.080 0.000 0.635 149 A CB -0.300 18.734 19.000 0.057 0.000 0.810 149 A HN 0.247 nan 8.150 nan 0.000 0.446 150 A N -1.348 121.531 122.820 0.098 0.000 2.275 150 A HA 0.313 4.633 4.320 0.000 0.000 0.212 150 A C 1.026 178.644 177.584 0.058 0.000 1.201 150 A CA 0.279 52.354 52.037 0.062 0.000 0.843 150 A CB -0.329 18.699 19.000 0.047 0.000 0.873 150 A HN 0.475 nan 8.150 nan 0.000 0.492 151 R N -1.450 119.111 120.500 0.102 0.000 3.516 151 R HA -0.171 4.169 4.340 0.000 0.000 0.271 151 R C 0.710 177.065 176.300 0.092 0.000 1.098 151 R CA 0.518 56.678 56.100 0.101 0.000 0.732 151 R CB -2.571 27.762 30.300 0.054 0.000 1.152 151 R HN 0.346 nan 8.270 nan 0.000 0.455 152 V N -0.282 119.710 119.914 0.130 0.000 2.392 152 V HA -0.322 3.798 4.120 0.000 0.000 0.249 152 V C 2.716 178.896 176.094 0.143 0.000 1.059 152 V CA 2.319 64.658 62.300 0.065 0.000 1.051 152 V CB -0.520 31.246 31.823 -0.094 0.000 0.658 152 V HN 0.684 nan 8.190 nan 0.000 0.455 153 A N -0.040 122.920 122.820 0.234 0.000 1.883 153 A HA -0.258 4.062 4.320 0.000 0.000 0.217 153 A C 2.148 179.704 177.584 -0.046 0.000 1.186 153 A CA 2.085 54.107 52.037 -0.024 0.000 0.624 153 A CB -0.509 18.388 19.000 -0.171 0.000 0.822 153 A HN 0.528 nan 8.150 nan 0.000 0.444 154 E N -0.019 120.179 120.200 -0.004 0.000 2.051 154 E HA -0.192 4.158 4.350 0.000 0.000 0.192 154 E C 2.277 178.872 176.600 -0.009 0.000 0.991 154 E CA 1.653 58.046 56.400 -0.012 0.000 0.799 154 E CB -0.313 29.388 29.700 0.003 0.000 0.748 154 E HN 0.760 nan 8.360 nan 0.000 0.449 155 Q N -0.118 119.678 119.800 -0.007 0.000 2.061 155 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 155 Q C 2.329 178.330 176.000 0.001 0.000 0.984 155 Q CA 1.165 56.960 55.803 -0.014 0.000 0.846 155 Q CB -0.217 28.494 28.738 -0.046 0.000 0.902 155 Q HN 0.277 nan 8.270 nan 0.000 0.421 156 L N 0.193 121.407 121.223 -0.014 0.000 2.046 156 L HA -0.207 4.133 4.340 0.000 0.000 0.208 156 L C 2.703 179.604 176.870 0.051 0.000 1.077 156 L CA 1.239 56.085 54.840 0.010 0.000 0.747 156 L CB -0.320 41.727 42.059 -0.021 0.000 0.896 156 L HN 0.180 nan 8.230 nan 0.000 0.432 157 R N 0.043 120.538 120.500 -0.008 0.000 2.091 157 R HA -0.212 4.129 4.340 0.000 0.000 0.238 157 R C 2.296 178.597 176.300 0.002 0.000 1.136 157 R CA 1.518 57.606 56.100 -0.019 0.000 0.959 157 R CB -0.284 29.987 30.300 -0.048 0.000 0.856 157 R HN 0.362 nan 8.270 nan 0.000 0.437 158 A N 0.160 122.990 122.820 0.017 0.000 1.883 158 A HA -0.248 4.072 4.320 0.000 0.000 0.217 158 A C 2.043 179.654 177.584 0.045 0.000 1.186 158 A CA 1.574 53.625 52.037 0.023 0.000 0.624 158 A CB -1.005 18.012 19.000 0.028 0.000 0.822 158 A HN 0.650 nan 8.150 nan 0.000 0.444 159 Y N 0.558 120.840 120.300 -0.030 0.000 2.114 159 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 159 Y C 1.980 177.891 175.900 0.019 0.000 1.143 159 Y CA 2.001 60.091 58.100 -0.016 0.000 1.135 159 Y CB -0.484 37.936 38.460 -0.066 0.000 0.980 159 Y HN 0.201 nan 8.280 nan 0.000 0.499 160 L N 0.202 121.350 121.223 -0.125 0.000 2.079 160 L HA -0.215 4.126 4.340 0.000 0.000 0.210 160 L C 2.557 179.337 176.870 -0.149 0.000 1.081 160 L CA 2.054 56.795 54.840 -0.165 0.000 0.752 160 L CB -0.568 41.498 42.059 0.011 0.000 0.896 160 L HN 0.329 nan 8.230 nan 0.000 0.433 161 E N -0.519 119.623 120.200 -0.096 0.000 2.230 161 E HA -0.076 4.275 4.350 0.000 0.000 0.192 161 E C 1.783 178.335 176.600 -0.079 0.000 0.987 161 E CA 0.776 57.132 56.400 -0.072 0.000 0.841 161 E CB 0.209 29.880 29.700 -0.048 0.000 0.783 161 E HN 0.457 nan 8.360 nan 0.000 0.481 162 G N 0.460 109.202 108.800 -0.097 0.000 2.534 162 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 162 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 162 G C 1.088 175.938 174.900 -0.083 0.000 1.699 162 G CA -0.041 45.015 45.100 -0.073 0.000 0.769 162 G HN 0.167 nan 8.290 nan 0.000 0.632 163 L N 0.945 122.129 121.223 -0.065 0.000 2.043 163 L HA -0.102 4.238 4.340 0.000 0.000 0.212 163 L C 2.817 179.685 176.870 -0.002 0.000 1.075 163 L CA 1.978 56.852 54.840 0.056 0.000 0.752 163 L CB -0.688 41.482 42.059 0.185 0.000 0.891 163 L HN 0.390 nan 8.230 nan 0.000 0.432 164 c N -1.844 116.487 118.600 -0.447 0.000 2.436 164 c HA -0.151 4.420 4.570 0.000 0.000 0.277 164 c C 2.727 176.804 174.090 -0.021 0.000 1.241 164 c CA 1.179 57.324 56.329 -0.306 0.000 1.721 164 c CB -0.795 41.384 42.510 -0.551 0.000 2.043 164 c HN 0.453 nan 8.230 nan 0.000 0.472 165 V N 0.907 120.778 119.914 -0.071 0.000 2.358 165 V HA -0.152 3.968 4.120 0.000 0.000 0.246 165 V C 2.503 178.562 176.094 -0.058 0.000 1.047 165 V CA 2.415 64.694 62.300 -0.035 0.000 1.035 165 V CB -0.906 30.887 31.823 -0.050 0.000 0.658 165 V HN 0.632 nan 8.190 nan 0.000 0.452 166 E N -0.255 119.895 120.200 -0.084 0.000 2.058 166 E HA -0.257 4.093 4.350 0.000 0.000 0.194 166 E C 1.885 178.299 176.600 -0.310 0.000 0.997 166 E CA 2.068 58.355 56.400 -0.190 0.000 0.801 166 E CB -0.458 29.124 29.700 -0.197 0.000 0.746 166 E HN 0.661 nan 8.360 nan 0.000 0.450 167 W N -0.147 121.031 121.300 -0.204 0.000 2.436 167 W HA 0.003 4.663 4.660 0.000 0.000 0.284 167 W C 2.080 178.238 176.519 -0.602 0.000 1.225 167 W CA 0.674 57.772 57.345 -0.411 0.000 1.271 167 W CB -0.423 28.875 29.460 -0.269 0.000 1.114 167 W HN 0.211 nan 8.180 nan 0.000 0.559 168 L N 1.202 122.402 121.223 -0.039 0.000 2.012 168 L HA -0.159 4.181 4.340 0.000 0.000 0.210 168 L C 2.243 179.050 176.870 -0.106 0.000 1.073 168 L CA 1.928 56.783 54.840 0.026 0.000 0.748 168 L CB -0.905 41.220 42.059 0.110 0.000 0.891 168 L HN -0.060 nan 8.230 nan 0.000 0.431 169 R N -0.858 119.553 120.500 -0.149 0.000 2.120 169 R HA -0.122 4.218 4.340 0.000 0.000 0.234 169 R C 2.327 178.488 176.300 -0.231 0.000 1.123 169 R CA 1.507 57.501 56.100 -0.176 0.000 0.975 169 R CB -0.261 29.942 30.300 -0.161 0.000 0.866 169 R HN 0.457 nan 8.270 nan 0.000 0.446 170 R N -0.558 119.743 120.500 -0.333 0.000 2.066 170 R HA -0.113 4.227 4.340 0.000 0.000 0.232 170 R C 2.045 178.233 176.300 -0.187 0.000 1.131 170 R CA 1.350 57.251 56.100 -0.332 0.000 0.955 170 R CB -0.346 29.638 30.300 -0.526 0.000 0.851 170 R HN 0.229 nan 8.270 nan 0.000 0.432 171 Y N 1.283 121.515 120.300 -0.113 0.000 2.145 171 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 171 Y C 2.265 177.872 175.900 -0.489 0.000 1.145 171 Y CA 0.642 58.590 58.100 -0.254 0.000 1.148 171 Y CB -0.875 37.432 38.460 -0.255 0.000 0.981 171 Y HN -0.017 nan 8.280 nan 0.000 0.507 172 L N -0.319 120.759 121.223 -0.242 0.000 2.187 172 L HA -0.221 4.119 4.340 0.000 0.000 0.213 172 L C 2.397 179.087 176.870 -0.299 0.000 1.100 172 L CA 1.552 56.184 54.840 -0.346 0.000 0.765 172 L CB -0.321 41.532 42.059 -0.344 0.000 0.904 172 L HN 0.173 nan 8.230 nan 0.000 0.437 173 E N 0.393 120.460 120.200 -0.223 0.000 2.030 173 E HA -0.135 4.215 4.350 0.000 0.000 0.189 173 E C 1.905 178.417 176.600 -0.148 0.000 0.974 173 E CA 1.052 57.352 56.400 -0.166 0.000 0.807 173 E CB -0.030 29.587 29.700 -0.138 0.000 0.771 173 E HN 0.248 nan 8.360 nan 0.000 0.451 174 N N 0.018 118.650 118.700 -0.114 0.000 2.094 174 N HA -0.114 4.626 4.740 0.000 0.000 0.191 174 N C 1.253 176.709 175.510 -0.090 0.000 1.023 174 N CA 1.617 54.652 53.050 -0.026 0.000 0.857 174 N CB -0.590 37.976 38.487 0.132 0.000 1.013 174 N HN 0.272 nan 8.380 nan 0.000 0.426 175 G N -0.028 108.523 108.800 -0.416 0.000 3.702 175 G HA2 0.041 4.001 3.960 0.000 0.000 0.288 175 G HA3 0.041 4.001 3.960 0.000 0.000 0.288 175 G C 1.122 175.759 174.900 -0.439 0.000 1.193 175 G CA -0.365 44.342 45.100 -0.655 0.000 0.952 175 G HN 0.204 nan 8.290 nan 0.000 0.544 176 K N 0.737 120.980 120.400 -0.262 0.000 2.059 176 K HA -0.187 4.133 4.320 0.000 0.000 0.212 176 K C 2.122 178.653 176.600 -0.114 0.000 1.050 176 K CA 1.619 57.800 56.287 -0.178 0.000 0.927 176 K CB 0.081 32.511 32.500 -0.117 0.000 0.714 176 K HN 0.187 nan 8.250 nan 0.000 0.447 177 E N -0.258 119.894 120.200 -0.079 0.000 2.097 177 E HA -0.198 4.153 4.350 0.000 0.000 0.196 177 E C 2.061 178.642 176.600 -0.031 0.000 1.000 177 E CA 2.127 58.508 56.400 -0.033 0.000 0.804 177 E CB -0.380 29.317 29.700 -0.004 0.000 0.740 177 E HN 0.689 nan 8.360 nan 0.000 0.454 178 T N -2.125 112.392 114.554 -0.062 0.000 3.034 178 T HA 0.169 4.519 4.350 0.000 0.000 0.248 178 T C 2.173 176.809 174.700 -0.106 0.000 1.040 178 T CA -0.108 61.949 62.100 -0.072 0.000 1.107 178 T CB -0.349 68.499 68.868 -0.033 0.000 0.932 178 T HN 0.007 nan 8.240 nan 0.000 0.474 179 L N 0.471 121.612 121.223 -0.136 0.000 2.217 179 L HA 0.154 4.494 4.340 0.000 0.000 0.211 179 L C 2.447 179.376 176.870 0.099 0.000 1.107 179 L CA 1.063 55.871 54.840 -0.053 0.000 0.783 179 L CB -0.437 41.470 42.059 -0.253 0.000 0.919 179 L HN 0.309 nan 8.230 nan 0.000 0.442 180 Q N -0.542 119.283 119.800 0.041 0.000 2.219 180 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 180 Q C -0.226 175.855 176.000 0.135 0.000 0.854 180 Q CA -0.169 55.712 55.803 0.129 0.000 0.960 180 Q CB 0.862 29.619 28.738 0.032 0.000 1.116 180 Q HN 0.197 nan 8.270 nan 0.000 0.500 181 R N 0.866 121.443 120.500 0.127 0.000 2.343 181 R HA 0.518 4.858 4.340 0.000 0.000 0.320 181 R C -0.753 175.674 176.300 0.212 0.000 0.956 181 R CA -0.451 55.727 56.100 0.129 0.000 0.836 181 R CB 1.404 31.755 30.300 0.085 0.000 1.151 181 R HN 0.016 nan 8.270 nan 0.000 0.450 182 A N 3.306 126.249 122.820 0.204 0.000 2.302 182 A HA 0.210 4.530 4.320 0.000 0.000 0.295 182 A C -0.411 177.355 177.584 0.304 0.000 1.235 182 A CA -0.463 51.736 52.037 0.270 0.000 0.876 182 A CB 0.151 19.231 19.000 0.135 0.000 1.133 182 A HN 0.488 nan 8.150 nan 0.000 0.533 183 D N 5.130 125.779 120.400 0.416 0.000 2.339 183 D HA 0.314 4.954 4.640 0.000 0.000 0.241 183 D C -2.228 174.303 176.300 0.385 0.000 1.183 183 D CA -0.995 53.209 54.000 0.342 0.000 0.859 183 D CB 1.321 42.303 40.800 0.303 0.000 1.067 183 D HN 0.346 nan 8.370 nan 0.000 0.484 184 P HA 0.200 nan 4.420 nan 0.000 0.274 184 P C -2.622 174.752 177.300 0.124 0.000 1.231 184 P CA -1.358 61.872 63.100 0.216 0.000 0.790 184 P CB 0.455 32.258 31.700 0.172 0.000 0.951 185 P HA 0.238 nan 4.420 nan 0.000 0.282 185 P C -0.557 176.812 177.300 0.115 0.000 1.249 185 P CA -0.283 62.884 63.100 0.112 0.000 0.806 185 P CB 1.025 32.702 31.700 -0.039 0.000 0.984 186 K N 1.431 121.929 120.400 0.163 0.000 2.258 186 K HA 0.374 4.694 4.320 0.000 0.000 0.284 186 K C 0.664 177.389 176.600 0.208 0.000 1.051 186 K CA -0.211 56.164 56.287 0.147 0.000 0.923 186 K CB 0.769 33.343 32.500 0.124 0.000 1.046 186 K HN 0.541 nan 8.250 nan 0.000 0.474 187 T N -0.267 114.403 114.554 0.194 0.000 2.940 187 T HA 0.545 4.895 4.350 0.000 0.000 0.288 187 T C -0.588 174.323 174.700 0.352 0.000 1.045 187 T CA -0.842 61.405 62.100 0.246 0.000 1.018 187 T CB 1.625 70.565 68.868 0.120 0.000 1.151 187 T HN 0.851 nan 8.240 nan 0.000 0.529 188 H N -1.932 117.250 119.070 0.186 0.000 2.988 188 H HA 0.394 4.950 4.556 0.000 0.000 0.284 188 H C -2.352 173.176 175.328 0.334 0.000 1.284 188 H CA -0.813 55.352 56.048 0.194 0.000 1.431 188 H CB 0.219 30.051 29.762 0.117 0.000 1.954 188 H HN 0.619 nan 8.280 nan 0.000 0.509 189 V N 2.476 122.574 119.914 0.307 0.000 2.483 189 V HA 0.536 4.657 4.120 0.000 0.000 0.295 189 V C 0.659 177.003 176.094 0.416 0.000 1.035 189 V CA -0.025 62.490 62.300 0.359 0.000 0.896 189 V CB 1.506 33.605 31.823 0.458 0.000 0.986 189 V HN 1.002 nan 8.190 nan 0.000 0.447 190 T N 0.136 114.868 114.554 0.297 0.000 2.940 190 T HA 0.524 4.874 4.350 0.000 0.000 0.288 190 T C -0.713 173.758 174.700 -0.381 0.000 1.033 190 T CA -0.630 61.523 62.100 0.089 0.000 1.033 190 T CB 1.815 70.816 68.868 0.223 0.000 1.079 190 T HN 0.766 nan 8.240 nan 0.000 0.496 191 H N 1.233 119.798 119.070 -0.842 0.000 2.547 191 H HA 0.312 4.869 4.556 0.000 0.000 0.342 191 H C -1.136 173.606 175.328 -0.978 0.000 1.048 191 H CA -0.605 54.791 56.048 -1.087 0.000 1.204 191 H CB 0.920 29.706 29.762 -1.627 0.000 1.493 191 H HN 0.723 nan 8.280 nan 0.000 0.511 192 H N 5.927 124.583 119.070 -0.691 0.000 2.970 192 H HA 0.206 4.762 4.556 0.000 0.000 0.315 192 H C -2.663 172.346 175.328 -0.531 0.000 0.992 192 H CA -1.888 53.886 56.048 -0.458 0.000 1.363 192 H CB 1.911 31.496 29.762 -0.295 0.000 1.532 192 H HN 0.514 nan 8.280 nan 0.000 0.514 193 P HA -0.021 nan 4.420 nan 0.000 0.276 193 P C 0.878 178.088 177.300 -0.151 0.000 1.243 193 P CA -0.041 62.907 63.100 -0.252 0.000 0.768 193 P CB 2.302 33.927 31.700 -0.125 0.000 0.856 194 V N 2.822 122.647 119.914 -0.148 0.000 2.685 194 V HA 0.030 4.151 4.120 0.000 0.000 0.244 194 V C 0.814 176.855 176.094 -0.088 0.000 1.054 194 V CA 2.100 64.335 62.300 -0.108 0.000 1.076 194 V CB 0.144 31.902 31.823 -0.107 0.000 0.725 194 V HN 0.853 nan 8.190 nan 0.000 0.467 195 S N -1.943 113.701 115.700 -0.093 0.000 2.688 195 S HA 0.357 4.828 4.470 0.000 0.000 0.275 195 S C -0.148 174.376 174.600 -0.127 0.000 1.175 195 S CA -0.141 57.994 58.200 -0.108 0.000 0.818 195 S CB 1.070 64.209 63.200 -0.102 0.000 1.157 195 S HN 0.204 nan 8.310 nan 0.000 0.482 196 D N 0.037 120.310 120.400 -0.212 0.000 2.371 196 D HA 0.026 4.666 4.640 0.000 0.000 0.221 196 D C 1.021 177.240 176.300 -0.134 0.000 0.986 196 D CA 1.168 55.053 54.000 -0.191 0.000 0.899 196 D CB -0.157 40.502 40.800 -0.236 0.000 0.902 196 D HN 0.670 nan 8.370 nan 0.000 0.530 197 H N -0.177 118.880 119.070 -0.021 0.000 2.506 197 H HA 0.231 4.787 4.556 0.000 0.000 0.289 197 H C 0.489 175.797 175.328 -0.034 0.000 1.009 197 H CA 0.184 56.219 56.048 -0.020 0.000 1.303 197 H CB 0.937 30.686 29.762 -0.020 0.000 1.453 197 H HN -0.005 nan 8.280 nan 0.000 0.526 198 E N 0.051 120.283 120.200 0.054 0.000 2.359 198 E HA 0.725 5.075 4.350 0.000 0.000 0.266 198 E C -1.244 175.288 176.600 -0.114 0.000 0.920 198 E CA -1.030 55.350 56.400 -0.033 0.000 0.788 198 E CB 2.829 32.502 29.700 -0.045 0.000 1.279 198 E HN 0.231 nan 8.360 nan 0.000 0.438 199 A N 0.596 123.299 122.820 -0.195 0.000 2.572 199 A HA 0.631 4.951 4.320 0.000 0.000 0.295 199 A C -1.063 176.283 177.584 -0.396 0.000 1.072 199 A CA -0.713 51.116 52.037 -0.346 0.000 0.691 199 A CB 1.863 20.567 19.000 -0.493 0.000 1.291 199 A HN 0.418 nan 8.150 nan 0.000 0.404 200 T N 1.982 116.278 114.554 -0.430 0.000 2.767 200 T HA 0.545 4.895 4.350 0.000 0.000 0.284 200 T C -0.418 174.008 174.700 -0.456 0.000 0.973 200 T CA -0.061 61.811 62.100 -0.380 0.000 0.996 200 T CB 0.357 69.080 68.868 -0.242 0.000 0.927 200 T HN 0.417 nan 8.240 nan 0.000 0.456 201 L N 3.783 124.710 121.223 -0.493 0.000 2.280 201 L HA 0.527 4.867 4.340 0.000 0.000 0.287 201 L C 0.417 177.186 176.870 -0.168 0.000 1.023 201 L CA -0.665 53.924 54.840 -0.417 0.000 0.819 201 L CB 1.163 42.818 42.059 -0.673 0.000 1.212 201 L HN 0.423 nan 8.230 nan 0.000 0.420 202 R N 3.147 123.646 120.500 -0.002 0.000 2.343 202 R HA 0.382 4.722 4.340 0.000 0.000 0.320 202 R C -1.112 175.265 176.300 0.128 0.000 0.956 202 R CA -0.425 55.667 56.100 -0.012 0.000 0.836 202 R CB 1.460 31.550 30.300 -0.350 0.000 1.151 202 R HN 0.652 nan 8.270 nan 0.000 0.450 203 c N 6.884 125.602 118.600 0.197 0.000 2.285 203 c HA 0.531 5.101 4.570 0.000 0.000 0.335 203 c C -0.950 173.111 174.090 -0.049 0.000 1.267 203 c CA -0.672 55.686 56.329 0.048 0.000 1.762 203 c CB -0.655 41.699 42.510 -0.260 0.000 2.365 203 c HN 0.872 nan 8.230 nan 0.000 0.527 204 W N 4.249 125.497 121.300 -0.085 0.000 2.496 204 W HA 0.608 5.268 4.660 0.000 0.000 0.327 204 W C -0.020 176.530 176.519 0.051 0.000 1.086 204 W CA -0.558 56.785 57.345 -0.002 0.000 1.222 204 W CB 1.250 30.607 29.460 -0.173 0.000 1.304 204 W HN 0.881 nan 8.180 nan 0.000 0.547 205 A N 4.488 127.535 122.820 0.379 0.000 2.363 205 A HA 0.799 5.119 4.320 0.000 0.000 0.296 205 A C -1.323 176.570 177.584 0.515 0.000 1.237 205 A CA -0.562 51.633 52.037 0.262 0.000 0.773 205 A CB 0.206 19.183 19.000 -0.040 0.000 1.153 205 A HN 0.685 nan 8.150 nan 0.000 0.473 206 L N 1.286 122.785 121.223 0.461 0.000 2.342 206 L HA 0.733 5.073 4.340 0.000 0.000 0.271 206 L C 1.194 178.256 176.870 0.320 0.000 1.008 206 L CA -0.401 54.683 54.840 0.407 0.000 0.818 206 L CB 1.964 44.209 42.059 0.310 0.000 1.296 206 L HN 1.112 nan 8.230 nan 0.000 0.427 207 G N 1.911 110.813 108.800 0.171 0.000 2.305 207 G HA2 -0.297 3.663 3.960 0.000 0.000 0.287 207 G HA3 -0.297 3.663 3.960 0.000 0.000 0.287 207 G C -0.342 174.648 174.900 0.150 0.000 1.036 207 G CA 0.565 45.716 45.100 0.086 0.000 0.887 207 G HN 0.539 nan 8.290 nan 0.000 0.505 208 F N -1.669 118.351 119.950 0.116 0.000 2.440 208 F HA 0.881 5.408 4.527 0.000 0.000 0.328 208 F C -0.243 175.758 175.800 0.336 0.000 1.070 208 F CA -2.858 55.188 58.000 0.076 0.000 1.011 208 F CB 1.278 40.102 39.000 -0.293 0.000 1.226 208 F HN 0.177 nan 8.300 nan 0.000 0.491 209 Y N 2.581 123.160 120.300 0.465 0.000 2.436 209 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 209 Y C -2.940 173.288 175.900 0.548 0.000 1.138 209 Y CA -2.419 55.972 58.100 0.486 0.000 1.042 209 Y CB 2.236 40.879 38.460 0.305 0.000 1.302 209 Y HN 0.534 nan 8.280 nan 0.000 0.439 210 P HA 0.183 nan 4.420 nan 0.000 0.286 210 P C -0.013 177.297 177.300 0.017 0.000 1.293 210 P CA 0.506 63.265 63.100 -0.568 0.000 0.770 210 P CB 0.957 32.373 31.700 -0.474 0.000 1.206 211 A N -0.700 121.879 122.820 -0.402 0.000 1.933 211 A HA -0.147 4.173 4.320 0.000 0.000 0.218 211 A C 1.169 178.773 177.584 0.034 0.000 1.175 211 A CA 1.227 52.933 52.037 -0.552 0.000 0.628 211 A CB -1.260 16.966 19.000 -1.290 0.000 0.814 211 A HN 0.600 nan 8.150 nan 0.000 0.444 212 E N -0.171 120.010 120.200 -0.031 0.000 2.558 212 E HA 0.320 4.671 4.350 0.000 0.000 0.255 212 E C -0.485 176.170 176.600 0.092 0.000 0.968 212 E CA 0.588 56.986 56.400 -0.004 0.000 0.939 212 E CB -0.109 29.552 29.700 -0.065 0.000 0.921 212 E HN 0.425 nan 8.360 nan 0.000 0.477 213 I N 2.742 123.316 120.570 0.007 0.000 2.947 213 I HA 0.327 4.497 4.170 0.000 0.000 0.301 213 I C -1.438 174.623 176.117 -0.094 0.000 1.453 213 I CA -0.366 60.889 61.300 -0.075 0.000 0.984 213 I CB 2.223 39.988 38.000 -0.391 0.000 1.333 213 I HN 0.445 nan 8.210 nan 0.000 0.475 214 T N 6.101 120.591 114.554 -0.107 0.000 2.937 214 T HA 0.553 4.903 4.350 0.000 0.000 0.297 214 T C -0.931 173.713 174.700 -0.093 0.000 0.991 214 T CA -0.389 61.667 62.100 -0.073 0.000 0.990 214 T CB 1.193 70.042 68.868 -0.031 0.000 0.991 214 T HN 0.274 nan 8.240 nan 0.000 0.440 215 L N 3.059 124.235 121.223 -0.080 0.000 2.322 215 L HA 0.741 5.081 4.340 0.000 0.000 0.281 215 L C -0.100 176.746 176.870 -0.040 0.000 1.014 215 L CA -0.686 54.096 54.840 -0.097 0.000 0.815 215 L CB 1.950 43.946 42.059 -0.105 0.000 1.247 215 L HN 0.608 nan 8.230 nan 0.000 0.421 216 T N 0.249 114.777 114.554 -0.044 0.000 2.971 216 T HA 0.339 4.689 4.350 0.000 0.000 0.304 216 T C -1.263 173.436 174.700 -0.001 0.000 1.038 216 T CA -0.575 61.547 62.100 0.036 0.000 1.007 216 T CB 1.239 70.165 68.868 0.096 0.000 1.055 216 T HN 0.345 nan 8.240 nan 0.000 0.451 217 W N 2.072 123.433 121.300 0.101 0.000 2.417 217 W HA 0.557 5.217 4.660 0.000 0.000 0.317 217 W C 0.273 176.871 176.519 0.131 0.000 1.121 217 W CA -0.479 56.946 57.345 0.132 0.000 1.208 217 W CB 1.198 30.736 29.460 0.131 0.000 1.253 217 W HN 0.472 nan 8.180 nan 0.000 0.533 218 Q N 2.735 122.836 119.800 0.502 0.000 2.375 218 Q HA 0.445 4.785 4.340 0.000 0.000 0.271 218 Q C -0.828 175.288 176.000 0.194 0.000 1.074 218 Q CA -1.215 54.746 55.803 0.263 0.000 0.808 218 Q CB 2.934 31.742 28.738 0.117 0.000 1.327 218 Q HN 0.361 nan 8.270 nan 0.000 0.441 219 R N 2.107 122.590 120.500 -0.028 0.000 2.360 219 R HA 0.159 4.499 4.340 0.000 0.000 0.318 219 R C -0.924 175.256 176.300 -0.199 0.000 0.950 219 R CA -0.126 55.744 56.100 -0.384 0.000 0.837 219 R CB 0.645 30.588 30.300 -0.595 0.000 1.165 219 R HN 0.703 nan 8.270 nan 0.000 0.458 220 D N 3.657 123.954 120.400 -0.172 0.000 2.811 220 D HA -0.213 4.427 4.640 0.000 0.000 0.231 220 D C 0.752 177.022 176.300 -0.050 0.000 1.157 220 D CA 1.766 55.713 54.000 -0.089 0.000 0.716 220 D CB -0.848 39.897 40.800 -0.091 0.000 1.077 220 D HN 1.082 nan 8.370 nan 0.000 0.428 221 G N -0.296 108.484 108.800 -0.033 0.000 2.268 221 G HA2 -0.358 3.602 3.960 0.000 0.000 0.240 221 G HA3 -0.358 3.602 3.960 0.000 0.000 0.240 221 G C 0.186 175.069 174.900 -0.028 0.000 1.010 221 G CA 0.481 45.565 45.100 -0.026 0.000 0.618 221 G HN 0.464 nan 8.290 nan 0.000 0.516 222 E N 1.989 122.173 120.200 -0.026 0.000 2.290 222 E HA 0.464 4.814 4.350 0.000 0.000 0.277 222 E C -0.248 176.361 176.600 0.016 0.000 1.035 222 E CA -0.315 56.077 56.400 -0.013 0.000 0.873 222 E CB 0.261 29.950 29.700 -0.018 0.000 1.029 222 E HN 0.400 nan 8.360 nan 0.000 0.419 223 D N 3.811 124.222 120.400 0.017 0.000 2.401 223 D HA -0.008 4.632 4.640 0.000 0.000 0.254 223 D C -0.014 176.333 176.300 0.079 0.000 1.192 223 D CA 0.232 54.261 54.000 0.048 0.000 0.885 223 D CB 0.692 41.505 40.800 0.022 0.000 1.147 223 D HN 0.259 nan 8.370 nan 0.000 0.478 224 Q N 1.861 121.744 119.800 0.138 0.000 2.412 224 Q HA 0.023 4.363 4.340 0.000 0.000 0.298 224 Q C 1.197 177.273 176.000 0.127 0.000 0.938 224 Q CA -0.013 55.877 55.803 0.145 0.000 0.968 224 Q CB -0.190 28.679 28.738 0.219 0.000 1.187 224 Q HN 0.647 nan 8.270 nan 0.000 0.421 225 T N -1.745 112.866 114.554 0.095 0.000 2.721 225 T HA -0.249 4.101 4.350 0.000 0.000 0.268 225 T C 1.533 176.271 174.700 0.063 0.000 1.038 225 T CA 1.212 63.358 62.100 0.077 0.000 1.145 225 T CB 0.115 69.013 68.868 0.050 0.000 0.858 225 T HN 0.170 nan 8.240 nan 0.000 0.459 226 Q N 1.304 121.137 119.800 0.054 0.000 2.172 226 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 226 Q C 1.428 177.452 176.000 0.040 0.000 0.964 226 Q CA 1.533 57.361 55.803 0.040 0.000 0.855 226 Q CB -0.388 28.369 28.738 0.032 0.000 0.918 226 Q HN 0.695 nan 8.270 nan 0.000 0.444 227 D N -0.247 120.184 120.400 0.051 0.000 2.360 227 D HA 0.029 4.669 4.640 0.000 0.000 0.210 227 D C -0.234 176.087 176.300 0.035 0.000 1.047 227 D CA 0.201 54.221 54.000 0.033 0.000 0.854 227 D CB 0.452 41.268 40.800 0.026 0.000 0.936 227 D HN -0.001 nan 8.370 nan 0.000 0.514 228 T N 0.809 115.411 114.554 0.080 0.000 2.869 228 T HA 0.134 4.484 4.350 0.000 0.000 0.295 228 T C -0.003 174.758 174.700 0.101 0.000 0.987 228 T CA -0.319 61.854 62.100 0.122 0.000 1.109 228 T CB 1.500 70.496 68.868 0.214 0.000 0.932 228 T HN -0.005 nan 8.240 nan 0.000 0.518 229 E N 3.475 123.752 120.200 0.129 0.000 2.113 229 E HA 0.405 4.755 4.350 0.000 0.000 0.273 229 E C -1.173 175.503 176.600 0.126 0.000 0.924 229 E CA -0.552 55.918 56.400 0.117 0.000 0.764 229 E CB 0.539 30.331 29.700 0.153 0.000 1.104 229 E HN 0.518 nan 8.360 nan 0.000 0.406 230 L N 4.786 126.000 121.223 -0.014 0.000 2.329 230 L HA 0.465 4.805 4.340 0.000 0.000 0.279 230 L C 0.029 176.697 176.870 -0.336 0.000 1.014 230 L CA -1.232 53.523 54.840 -0.142 0.000 0.814 230 L CB 1.642 43.654 42.059 -0.078 0.000 1.257 230 L HN 0.385 nan 8.230 nan 0.000 0.424 231 V N -0.834 118.690 119.914 -0.650 0.000 2.743 231 V HA 0.419 4.539 4.120 0.000 0.000 0.301 231 V C 0.119 175.998 176.094 -0.359 0.000 1.057 231 V CA -0.917 61.003 62.300 -0.633 0.000 1.006 231 V CB 1.120 32.320 31.823 -1.038 0.000 1.024 231 V HN 0.743 nan 8.190 nan 0.000 0.473 232 E N 1.250 121.307 120.200 -0.239 0.000 2.392 232 E HA 0.205 4.555 4.350 0.000 0.000 0.264 232 E C 0.005 176.541 176.600 -0.106 0.000 1.024 232 E CA -0.165 56.150 56.400 -0.142 0.000 0.903 232 E CB 0.499 30.137 29.700 -0.103 0.000 0.963 232 E HN 0.818 nan 8.360 nan 0.000 0.432 233 T N 4.002 118.526 114.554 -0.049 0.000 2.871 233 T HA 0.022 4.372 4.350 0.000 0.000 0.296 233 T C 0.241 174.976 174.700 0.059 0.000 0.998 233 T CA 0.322 62.443 62.100 0.036 0.000 1.162 233 T CB -0.051 68.832 68.868 0.025 0.000 0.947 233 T HN 0.404 nan 8.240 nan 0.000 0.536 234 R N 3.549 124.125 120.500 0.126 0.000 2.803 234 R HA 0.601 4.942 4.340 0.000 0.000 0.276 234 R C -3.192 173.243 176.300 0.226 0.000 0.978 234 R CA -2.539 53.647 56.100 0.144 0.000 0.939 234 R CB 1.323 31.663 30.300 0.067 0.000 1.179 234 R HN 0.267 nan 8.270 nan 0.000 0.472 235 P HA 0.088 nan 4.420 nan 0.000 0.280 235 P C -0.136 177.101 177.300 -0.105 0.000 1.244 235 P CA -0.167 62.886 63.100 -0.077 0.000 0.784 235 P CB 1.688 33.358 31.700 -0.049 0.000 0.913 236 A N 2.984 125.681 122.820 -0.205 0.000 2.072 236 A HA 0.309 4.629 4.320 0.000 0.000 0.216 236 A C 1.642 179.170 177.584 -0.093 0.000 1.156 236 A CA 1.279 53.252 52.037 -0.106 0.000 0.701 236 A CB -1.160 17.773 19.000 -0.113 0.000 0.816 236 A HN 0.698 nan 8.150 nan 0.000 0.458 237 G N -0.129 108.590 108.800 -0.136 0.000 2.179 237 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 237 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 237 G C 0.094 174.935 174.900 -0.098 0.000 0.990 237 G CA 0.617 45.659 45.100 -0.096 0.000 0.646 237 G HN 0.852 nan 8.290 nan 0.000 0.517 238 D N -0.531 119.796 120.400 -0.121 0.000 2.623 238 D HA 0.324 4.964 4.640 0.000 0.000 0.252 238 D C 1.067 177.295 176.300 -0.120 0.000 1.294 238 D CA -0.345 53.596 54.000 -0.098 0.000 0.824 238 D CB -0.286 40.471 40.800 -0.071 0.000 1.070 238 D HN 0.493 nan 8.370 nan 0.000 0.487 239 R N -0.959 119.440 120.500 -0.169 0.000 3.963 239 R HA -0.132 4.208 4.340 0.000 0.000 0.394 239 R C -0.079 176.085 176.300 -0.227 0.000 1.131 239 R CA 1.366 57.365 56.100 -0.168 0.000 1.059 239 R CB -2.812 27.437 30.300 -0.084 0.000 1.614 239 R HN 0.568 nan 8.270 nan 0.000 0.546 240 T N -2.800 111.537 114.554 -0.362 0.000 2.926 240 T HA 0.806 5.156 4.350 0.000 0.000 0.289 240 T C -0.150 174.074 174.700 -0.792 0.000 1.054 240 T CA -0.829 61.058 62.100 -0.356 0.000 1.015 240 T CB 1.798 70.585 68.868 -0.135 0.000 1.167 240 T HN 0.067 nan 8.240 nan 0.000 0.526 241 F N -0.153 119.508 119.950 -0.481 0.000 2.598 241 F HA 0.665 5.192 4.527 0.000 0.000 0.327 241 F C 0.511 175.866 175.800 -0.740 0.000 1.057 241 F CA -0.975 56.616 58.000 -0.681 0.000 0.957 241 F CB 2.200 40.671 39.000 -0.881 0.000 1.278 241 F HN 0.553 nan 8.300 nan 0.000 0.484 242 Q N 0.843 120.616 119.800 -0.045 0.000 2.451 242 Q HA 0.658 4.998 4.340 0.000 0.000 0.281 242 Q C -1.425 174.814 176.000 0.398 0.000 1.099 242 Q CA -1.319 54.654 55.803 0.283 0.000 0.806 242 Q CB 3.716 32.617 28.738 0.272 0.000 1.419 242 Q HN 0.538 nan 8.270 nan 0.000 0.427 243 K N 1.326 121.987 120.400 0.436 0.000 2.622 243 K HA 0.353 4.673 4.320 0.000 0.000 0.273 243 K C -2.137 174.557 176.600 0.157 0.000 0.957 243 K CA -0.539 55.858 56.287 0.184 0.000 0.861 243 K CB 1.640 34.255 32.500 0.192 0.000 1.405 243 K HN 0.772 nan 8.250 nan 0.000 0.406 244 W N 1.463 122.694 121.300 -0.115 0.000 3.127 244 W HA 0.803 5.464 4.660 0.000 0.000 0.330 244 W C -1.820 174.580 176.519 -0.199 0.000 1.187 244 W CA -1.079 56.079 57.345 -0.311 0.000 1.198 244 W CB 1.471 30.408 29.460 -0.872 0.000 1.408 244 W HN 0.662 nan 8.180 nan 0.000 0.529 245 A N 2.096 125.122 122.820 0.344 0.000 2.330 245 A HA 0.832 5.152 4.320 0.000 0.000 0.313 245 A C -0.920 177.010 177.584 0.576 0.000 1.124 245 A CA -0.560 51.715 52.037 0.395 0.000 0.774 245 A CB 1.030 20.152 19.000 0.203 0.000 1.198 245 A HN 1.072 nan 8.150 nan 0.000 0.465 246 A N 1.452 124.567 122.820 0.491 0.000 2.356 246 A HA 0.864 5.184 4.320 0.000 0.000 0.323 246 A C -0.858 176.716 177.584 -0.017 0.000 1.119 246 A CA -0.699 51.441 52.037 0.171 0.000 0.790 246 A CB 1.638 20.618 19.000 -0.033 0.000 1.273 246 A HN 1.921 nan 8.150 nan 0.000 0.452 247 V N 1.837 121.525 119.914 -0.376 0.000 2.932 247 V HA 0.535 4.655 4.120 0.000 0.000 0.307 247 V C -1.185 174.616 176.094 -0.489 0.000 1.147 247 V CA -0.462 61.561 62.300 -0.462 0.000 0.951 247 V CB 2.278 33.645 31.823 -0.759 0.000 1.031 247 V HN 0.818 nan 8.190 nan 0.000 0.426 248 V N 6.847 126.557 119.914 -0.340 0.000 2.383 248 V HA 0.616 4.736 4.120 0.000 0.000 0.275 248 V C 0.040 175.930 176.094 -0.340 0.000 1.036 248 V CA -0.160 61.958 62.300 -0.304 0.000 0.889 248 V CB 1.247 32.962 31.823 -0.180 0.000 0.985 248 V HN 0.882 nan 8.190 nan 0.000 0.459 249 V N 3.672 123.352 119.914 -0.389 0.000 3.001 249 V HA 0.793 4.913 4.120 0.000 0.000 0.314 249 V C -2.698 173.301 176.094 -0.159 0.000 1.099 249 V CA -2.637 59.453 62.300 -0.350 0.000 0.989 249 V CB 2.376 33.798 31.823 -0.669 0.000 1.040 249 V HN 0.653 nan 8.190 nan 0.000 0.434 250 P HA 0.233 nan 4.420 nan 0.000 0.279 250 P C -0.068 177.253 177.300 0.035 0.000 1.239 250 P CA 0.120 63.225 63.100 0.007 0.000 0.789 250 P CB 1.134 32.855 31.700 0.034 0.000 0.933 251 S N 1.693 117.423 115.700 0.050 0.000 2.575 251 S HA 0.292 4.762 4.470 0.000 0.000 0.295 251 S C 1.572 176.224 174.600 0.087 0.000 1.267 251 S CA 1.278 59.523 58.200 0.076 0.000 1.074 251 S CB -0.576 62.672 63.200 0.081 0.000 0.829 251 S HN 0.914 nan 8.310 nan 0.000 0.497 252 G N 3.374 112.239 108.800 0.107 0.000 2.399 252 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 252 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 252 G C 0.615 175.587 174.900 0.120 0.000 1.096 252 G CA 0.152 45.314 45.100 0.104 0.000 0.650 252 G HN 0.639 nan 8.290 nan 0.000 0.512 253 E N 1.647 121.925 120.200 0.130 0.000 2.511 253 E HA 0.028 4.378 4.350 0.000 0.000 0.196 253 E C 2.184 178.952 176.600 0.281 0.000 1.066 253 E CA 0.713 57.215 56.400 0.169 0.000 0.871 253 E CB -0.110 29.693 29.700 0.172 0.000 0.863 253 E HN 0.869 nan 8.360 nan 0.000 0.520 254 E N 1.084 121.438 120.200 0.256 0.000 2.219 254 E HA -0.301 4.049 4.350 0.000 0.000 0.198 254 E C 1.814 178.637 176.600 0.371 0.000 0.998 254 E CA 0.919 57.504 56.400 0.309 0.000 0.818 254 E CB -0.319 29.517 29.700 0.226 0.000 0.741 254 E HN 0.277 nan 8.360 nan 0.000 0.477 255 Q N 0.815 120.772 119.800 0.262 0.000 2.508 255 Q HA -0.072 4.268 4.340 0.000 0.000 0.214 255 Q C 1.535 177.632 176.000 0.161 0.000 0.979 255 Q CA 0.639 56.559 55.803 0.195 0.000 0.911 255 Q CB 0.105 28.916 28.738 0.121 0.000 0.969 255 Q HN 0.264 nan 8.270 nan 0.000 0.504 256 R N -1.104 119.486 120.500 0.150 0.000 2.334 256 R HA 0.095 4.436 4.340 0.000 0.000 0.216 256 R C -0.582 175.647 176.300 -0.118 0.000 0.905 256 R CA -0.057 56.030 56.100 -0.021 0.000 1.064 256 R CB 0.590 30.803 30.300 -0.145 0.000 1.046 256 R HN 0.113 nan 8.270 nan 0.000 0.508 257 Y N 0.653 121.048 120.300 0.159 0.000 2.360 257 Y HA 0.261 4.811 4.550 0.000 0.000 0.337 257 Y C 0.546 176.716 175.900 0.451 0.000 1.039 257 Y CA -0.665 57.593 58.100 0.262 0.000 1.109 257 Y CB 1.931 40.456 38.460 0.107 0.000 1.201 257 Y HN -0.113 nan 8.280 nan 0.000 0.458 258 T N -0.895 114.025 114.554 0.611 0.000 2.893 258 T HA 0.434 4.784 4.350 0.000 0.000 0.293 258 T C -1.049 173.734 174.700 0.138 0.000 1.027 258 T CA -0.851 61.478 62.100 0.382 0.000 0.988 258 T CB 1.213 70.197 68.868 0.193 0.000 1.043 258 T HN 0.752 nan 8.240 nan 0.000 0.461 259 c N 3.577 122.005 118.600 -0.287 0.000 2.295 259 c HA 0.520 5.090 4.570 0.000 0.000 0.331 259 c C 0.069 174.027 174.090 -0.219 0.000 1.280 259 c CA -0.433 55.491 56.329 -0.676 0.000 1.746 259 c CB -0.894 41.014 42.510 -1.004 0.000 2.328 259 c HN 1.070 nan 8.230 nan 0.000 0.521 260 H N 4.537 123.448 119.070 -0.266 0.000 2.476 260 H HA 0.623 5.179 4.556 0.000 0.000 0.328 260 H C -1.263 173.975 175.328 -0.149 0.000 1.073 260 H CA -0.245 55.717 56.048 -0.142 0.000 1.229 260 H CB 1.588 31.302 29.762 -0.080 0.000 1.432 260 H HN 0.573 nan 8.280 nan 0.000 0.477 261 V N 5.931 125.591 119.914 -0.423 0.000 2.487 261 V HA 0.236 4.356 4.120 0.000 0.000 0.298 261 V C -0.554 175.326 176.094 -0.356 0.000 1.028 261 V CA -0.722 61.385 62.300 -0.321 0.000 0.860 261 V CB 1.848 33.540 31.823 -0.217 0.000 0.991 261 V HN 0.775 nan 8.190 nan 0.000 0.427 262 Q N 3.137 122.794 119.800 -0.238 0.000 2.330 262 Q HA 0.671 5.011 4.340 0.000 0.000 0.269 262 Q C -1.403 174.567 176.000 -0.050 0.000 1.022 262 Q CA -0.701 55.012 55.803 -0.150 0.000 0.796 262 Q CB 2.775 31.449 28.738 -0.106 0.000 1.271 262 Q HN 0.864 nan 8.270 nan 0.000 0.450 263 H N 0.071 119.055 119.070 -0.142 0.000 3.085 263 H HA 0.043 4.599 4.556 0.000 0.000 0.356 263 H C 0.145 175.441 175.328 -0.054 0.000 1.178 263 H CA -0.406 55.573 56.048 -0.115 0.000 1.214 263 H CB 1.348 31.026 29.762 -0.141 0.000 1.881 263 H HN 0.743 nan 8.280 nan 0.000 0.538 264 E N 2.071 121.995 120.200 -0.459 0.000 2.265 264 E HA -0.071 4.279 4.350 0.000 0.000 0.196 264 E C 1.068 177.578 176.600 -0.150 0.000 0.996 264 E CA 1.129 57.367 56.400 -0.269 0.000 0.832 264 E CB -0.071 29.474 29.700 -0.259 0.000 0.756 264 E HN 0.603 nan 8.360 nan 0.000 0.491 265 G N 1.358 110.086 108.800 -0.119 0.000 3.332 265 G HA2 0.250 4.210 3.960 0.000 0.000 0.242 265 G HA3 0.250 4.210 3.960 0.000 0.000 0.242 265 G C -0.086 174.895 174.900 0.135 0.000 1.276 265 G CA -0.287 44.882 45.100 0.116 0.000 0.988 265 G HN 0.080 nan 8.290 nan 0.000 0.517 266 L N 0.412 121.679 121.223 0.073 0.000 2.409 266 L HA 0.332 4.672 4.340 0.000 0.000 0.272 266 L C -1.202 175.679 176.870 0.019 0.000 0.980 266 L CA -1.976 52.895 54.840 0.052 0.000 0.826 266 L CB 2.803 44.887 42.059 0.040 0.000 1.268 266 L HN -0.093 nan 8.230 nan 0.000 0.407 267 P HA -0.149 nan 4.420 nan 0.000 0.217 267 P C -0.417 176.886 177.300 0.005 0.000 1.148 267 P CA 1.359 64.466 63.100 0.012 0.000 0.828 267 P CB 0.173 31.883 31.700 0.016 0.000 0.783 268 K N -2.422 117.978 120.400 -0.000 0.000 2.607 268 K HA 0.550 4.871 4.320 0.000 0.000 0.287 268 K C -3.429 173.152 176.600 -0.032 0.000 0.996 268 K CA -2.201 54.083 56.287 -0.005 0.000 0.876 268 K CB 0.399 32.904 32.500 0.009 0.000 1.496 268 K HN -0.375 nan 8.250 nan 0.000 0.415 269 P HA 0.052 nan 4.420 nan 0.000 0.265 269 P C -0.684 176.517 177.300 -0.165 0.000 1.193 269 P CA -0.100 62.884 63.100 -0.193 0.000 0.765 269 P CB 0.392 31.944 31.700 -0.247 0.000 0.823 270 L N 2.552 123.649 121.223 -0.211 0.000 2.399 270 L HA 0.414 4.754 4.340 0.000 0.000 0.266 270 L C 0.437 177.248 176.870 -0.098 0.000 1.114 270 L CA 0.096 54.868 54.840 -0.113 0.000 0.804 270 L CB 0.832 42.838 42.059 -0.088 0.000 1.146 270 L HN 0.324 nan 8.230 nan 0.000 0.451 271 T N 3.090 117.639 114.554 -0.008 0.000 2.985 271 T HA 0.559 4.909 4.350 0.000 0.000 0.315 271 T C -0.548 174.169 174.700 0.029 0.000 1.001 271 T CA -0.476 61.650 62.100 0.043 0.000 1.016 271 T CB 1.118 70.045 68.868 0.099 0.000 0.993 271 T HN 0.122 nan 8.240 nan 0.000 0.454 272 L N 2.388 123.615 121.223 0.007 0.000 2.299 272 L HA 0.875 5.215 4.340 0.000 0.000 0.268 272 L C 0.286 177.212 176.870 0.093 0.000 1.012 272 L CA -1.139 53.725 54.840 0.040 0.000 0.816 272 L CB 0.948 43.026 42.059 0.031 0.000 1.355 272 L HN 0.671 nan 8.230 nan 0.000 0.457 273 R N -1.201 119.394 120.500 0.159 0.000 2.692 273 R HA 0.421 4.761 4.340 0.000 0.000 0.269 273 R C -2.019 174.471 176.300 0.317 0.000 1.030 273 R CA -0.806 55.459 56.100 0.275 0.000 0.882 273 R CB 0.775 31.201 30.300 0.211 0.000 1.250 273 R HN 0.526 nan 8.270 nan 0.000 0.465 274 W N 2.572 124.006 121.300 0.223 0.000 2.266 274 W HA 0.273 4.933 4.660 0.000 0.000 0.317 274 W C -0.865 175.708 176.519 0.091 0.000 1.310 274 W CA -0.180 57.262 57.345 0.163 0.000 1.207 274 W CB 0.926 30.480 29.460 0.157 0.000 1.199 274 W HN 0.612 nan 8.180 nan 0.000 0.544 275 E N 7.257 127.132 120.200 -0.543 0.000 2.114 275 E HA 0.235 4.585 4.350 0.000 0.000 0.266 275 E C -2.136 173.856 176.600 -1.013 0.000 0.896 275 E CA -1.921 54.104 56.400 -0.626 0.000 0.750 275 E CB 1.029 30.574 29.700 -0.257 0.000 1.121 275 E HN 0.165 nan 8.360 nan 0.000 0.413 276 P HA -0.008 nan 4.420 nan 0.000 0.265 276 P C -0.800 176.254 177.300 -0.409 0.000 1.193 276 P CA 0.279 62.786 63.100 -0.989 0.000 0.765 276 P CB 0.859 32.093 31.700 -0.777 0.000 0.823 277 S N 0.000 115.580 115.700 -0.200 0.000 2.498 277 S HA 0.000 4.470 4.470 0.000 0.000 0.327 277 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 277 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517