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 3lkq_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 TLRWEP 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.690 174.900 -0.350 0.000 0.946 1 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 2 S N 1.000 116.448 115.700 -0.419 0.000 2.545 2 S HA 0.650 5.115 4.470 -0.007 0.000 0.275 2 S C -0.465 173.752 174.600 -0.638 0.000 1.299 2 S CA -0.251 57.738 58.200 -0.351 0.000 1.048 2 S CB 0.372 63.455 63.200 -0.195 0.000 0.938 2 S HN 0.334 nan 8.310 nan 0.000 0.496 3 H N 0.985 120.072 119.070 0.028 0.000 2.980 3 H HA 0.586 5.138 4.556 -0.008 0.000 0.367 3 H C -0.733 174.634 175.328 0.065 0.000 1.206 3 H CA -0.649 55.427 56.048 0.048 0.000 1.126 3 H CB 1.732 31.518 29.762 0.040 0.000 1.838 3 H HN 0.712 nan 8.280 nan 0.000 0.552 4 S N 1.104 116.945 115.700 0.235 0.000 2.579 4 S HA 0.630 5.096 4.470 -0.007 0.000 0.272 4 S C -0.839 173.889 174.600 0.213 0.000 1.141 4 S CA -0.948 57.363 58.200 0.184 0.000 0.843 4 S CB 2.770 66.050 63.200 0.133 0.000 1.122 4 S HN 0.590 nan 8.310 nan 0.000 0.468 5 M N 2.089 121.811 119.600 0.204 0.000 2.393 5 M HA 0.674 5.149 4.480 -0.007 0.000 0.316 5 M C -1.372 175.003 176.300 0.126 0.000 1.087 5 M CA -0.389 55.054 55.300 0.238 0.000 0.937 5 M CB 1.558 34.344 32.600 0.310 0.000 1.668 5 M HN 0.784 nan 8.290 nan 0.000 0.438 6 R N 3.032 123.541 120.500 0.015 0.000 2.725 6 R HA 0.459 4.794 4.340 -0.007 0.000 0.277 6 R C -2.069 173.890 176.300 -0.568 0.000 0.987 6 R CA -0.604 55.310 56.100 -0.310 0.000 0.901 6 R CB 1.975 31.950 30.300 -0.542 0.000 1.207 6 R HN 0.724 nan 8.270 nan 0.000 0.463 7 Y N 0.930 120.803 120.300 -0.712 0.000 2.409 7 Y HA 0.495 5.040 4.550 -0.008 0.000 0.339 7 Y C -0.232 175.161 175.900 -0.845 0.000 1.033 7 Y CA -0.522 57.210 58.100 -0.613 0.000 1.094 7 Y CB 1.519 39.593 38.460 -0.643 0.000 1.210 7 Y HN 0.354 nan 8.280 nan 0.000 0.456 8 F N 2.993 122.957 119.950 0.023 0.000 2.460 8 F HA 0.426 4.949 4.527 -0.006 0.000 0.341 8 F C -1.160 174.742 175.800 0.170 0.000 1.130 8 F CA -1.164 56.848 58.000 0.020 0.000 0.962 8 F CB 0.792 39.801 39.000 0.015 0.000 1.171 8 F HN 0.281 nan 8.300 nan 0.000 0.436 9 Y N 1.072 121.437 120.300 0.109 0.000 2.360 9 Y HA 0.587 5.132 4.550 -0.008 0.000 0.337 9 Y C 0.182 175.989 175.900 -0.155 0.000 1.039 9 Y CA -1.981 56.044 58.100 -0.126 0.000 1.109 9 Y CB 1.943 40.391 38.460 -0.019 0.000 1.201 9 Y HN 0.378 nan 8.280 nan 0.000 0.458 10 T N 2.647 117.106 114.554 -0.158 0.000 2.840 10 T HA 0.745 5.090 4.350 -0.007 0.000 0.287 10 T C -0.616 173.983 174.700 -0.168 0.000 0.991 10 T CA -0.690 61.343 62.100 -0.111 0.000 0.964 10 T CB 1.084 69.903 68.868 -0.081 0.000 0.954 10 T HN 0.688 nan 8.240 nan 0.000 0.438 11 A N 4.219 127.015 122.820 -0.039 0.000 2.304 11 A HA 0.844 5.160 4.320 -0.007 0.000 0.314 11 A C -0.444 177.201 177.584 0.102 0.000 1.187 11 A CA -0.779 51.310 52.037 0.087 0.000 0.810 11 A CB 0.892 20.001 19.000 0.181 0.000 1.183 11 A HN 0.877 nan 8.150 nan 0.000 0.487 12 M N 3.868 123.523 119.600 0.092 0.000 2.151 12 M HA 0.407 4.882 4.480 -0.007 0.000 0.290 12 M C -0.114 176.230 176.300 0.075 0.000 0.965 12 M CA -0.341 54.998 55.300 0.065 0.000 0.930 12 M CB 1.598 34.208 32.600 0.018 0.000 1.560 12 M HN 0.825 nan 8.290 nan 0.000 0.438 13 S N 4.933 120.688 115.700 0.091 0.000 2.614 13 S HA 0.637 5.103 4.470 -0.007 0.000 0.265 13 S C -0.292 174.329 174.600 0.035 0.000 1.303 13 S CA -0.586 57.663 58.200 0.082 0.000 1.000 13 S CB 0.787 64.060 63.200 0.122 0.000 0.935 13 S HN 0.899 nan 8.310 nan 0.000 0.551 14 R N -0.768 119.750 120.500 0.030 0.000 3.033 14 R HA 0.343 4.679 4.340 -0.007 0.000 0.236 14 R C -3.486 172.821 176.300 0.012 0.000 1.774 14 R CA -1.461 54.643 56.100 0.006 0.000 1.401 14 R CB -0.186 30.115 30.300 0.002 0.000 1.539 14 R HN 0.337 nan 8.270 nan 0.000 0.618 15 P HA 0.019 nan 4.420 nan 0.000 0.261 15 P C 0.960 178.266 177.300 0.010 0.000 1.183 15 P CA 1.748 64.859 63.100 0.019 0.000 0.761 15 P CB 0.895 32.608 31.700 0.022 0.000 0.785 16 G N 3.331 112.137 108.800 0.011 0.000 2.199 16 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.254 16 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.254 16 G C 0.598 175.501 174.900 0.004 0.000 0.982 16 G CA -0.271 44.833 45.100 0.007 0.000 0.632 16 G HN 0.577 nan 8.290 nan 0.000 0.529 17 R N 0.130 120.633 120.500 0.006 0.000 2.727 17 R HA 0.503 4.838 4.340 -0.007 0.000 0.410 17 R C 1.031 177.336 176.300 0.008 0.000 1.101 17 R CA 0.346 56.447 56.100 0.003 0.000 1.045 17 R CB 0.665 30.964 30.300 -0.002 0.000 1.380 17 R HN 1.487 nan 8.270 nan 0.000 0.587 18 G N 1.089 109.897 108.800 0.013 0.000 2.627 18 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.214 18 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.214 18 G C -0.727 174.189 174.900 0.027 0.000 1.331 18 G CA -0.851 44.259 45.100 0.017 0.000 0.891 18 G HN 0.126 nan 8.290 nan 0.000 0.539 19 E N 0.795 121.015 120.200 0.033 0.000 2.345 19 E HA 0.470 4.815 4.350 -0.007 0.000 0.259 19 E C -2.033 174.602 176.600 0.060 0.000 1.117 19 E CA -1.416 55.011 56.400 0.046 0.000 0.913 19 E CB 0.298 30.026 29.700 0.047 0.000 1.057 19 E HN 0.249 nan 8.360 nan 0.000 0.432 20 P HA 0.041 nan 4.420 nan 0.000 0.268 20 P C -0.206 177.164 177.300 0.117 0.000 1.204 20 P CA 0.269 63.428 63.100 0.099 0.000 0.768 20 P CB 0.441 32.218 31.700 0.129 0.000 0.842 21 R N 3.421 123.980 120.500 0.097 0.000 2.390 21 R HA 0.353 4.689 4.340 -0.007 0.000 0.291 21 R C -1.097 175.302 176.300 0.166 0.000 1.070 21 R CA -0.345 55.815 56.100 0.100 0.000 1.014 21 R CB 0.082 30.403 30.300 0.034 0.000 1.007 21 R HN 0.368 nan 8.270 nan 0.000 0.466 22 F N 6.201 126.178 119.950 0.045 0.000 2.467 22 F HA 0.494 5.017 4.527 -0.007 0.000 0.336 22 F C -1.037 174.787 175.800 0.040 0.000 1.123 22 F CA -0.761 57.261 58.000 0.036 0.000 0.964 22 F CB 0.912 39.959 39.000 0.079 0.000 1.136 22 F HN 0.331 nan 8.300 nan 0.000 0.447 23 I N 5.436 125.563 120.570 -0.738 0.000 2.530 23 I HA 0.733 4.898 4.170 -0.007 0.000 0.297 23 I C -0.664 174.885 176.117 -0.946 0.000 1.011 23 I CA -1.062 59.882 61.300 -0.594 0.000 1.107 23 I CB 1.924 39.742 38.000 -0.304 0.000 1.285 23 I HN 0.747 nan 8.210 nan 0.000 0.436 24 A N 5.535 127.988 122.820 -0.611 0.000 2.393 24 A HA 0.846 5.162 4.320 -0.007 0.000 0.306 24 A C -0.887 176.599 177.584 -0.165 0.000 1.050 24 A CA -0.556 51.234 52.037 -0.411 0.000 0.724 24 A CB 1.824 20.292 19.000 -0.887 0.000 1.248 24 A HN 0.579 nan 8.150 nan 0.000 0.424 25 V N -0.531 119.432 119.914 0.082 0.000 2.876 25 V HA 1.003 5.119 4.120 -0.007 0.000 0.312 25 V C 0.076 176.251 176.094 0.134 0.000 1.085 25 V CA -0.148 62.195 62.300 0.072 0.000 0.945 25 V CB 1.576 33.464 31.823 0.108 0.000 1.017 25 V HN 1.543 nan 8.190 nan 0.000 0.428 26 G N 1.605 110.262 108.800 -0.239 0.000 2.513 26 G HA2 0.705 4.661 3.960 -0.007 0.000 0.317 26 G HA3 0.705 4.661 3.960 -0.007 0.000 0.317 26 G C -1.939 172.656 174.900 -0.508 0.000 1.277 26 G CA -0.666 44.012 45.100 -0.703 0.000 0.955 26 G HN 0.718 nan 8.290 nan 0.000 0.484 27 Y N 0.531 120.815 120.300 -0.027 0.000 2.462 27 Y HA 0.486 5.032 4.550 -0.007 0.000 0.346 27 Y C -0.092 176.121 175.900 0.522 0.000 0.976 27 Y CA -0.855 57.462 58.100 0.361 0.000 1.044 27 Y CB 2.976 41.650 38.460 0.356 0.000 1.230 27 Y HN 0.358 nan 8.280 nan 0.000 0.455 28 V N 4.586 124.909 119.914 0.683 0.000 2.347 28 V HA 0.230 4.346 4.120 -0.007 0.000 0.280 28 V C -0.161 176.205 176.094 0.453 0.000 1.021 28 V CA -0.665 61.902 62.300 0.445 0.000 0.847 28 V CB 0.694 32.668 31.823 0.251 0.000 0.990 28 V HN 0.982 nan 8.190 nan 0.000 0.444 29 D N 3.411 124.037 120.400 0.375 0.000 3.574 29 D HA -0.247 4.388 4.640 -0.007 0.000 0.153 29 D C 0.568 177.106 176.300 0.397 0.000 0.965 29 D CA 1.756 55.952 54.000 0.327 0.000 1.047 29 D CB -0.303 40.702 40.800 0.340 0.000 0.492 29 D HN 0.690 nan 8.370 nan 0.000 0.492 30 D N 0.711 121.357 120.400 0.411 0.000 2.358 30 D HA 0.114 4.749 4.640 -0.007 0.000 0.224 30 D C -0.210 176.538 176.300 0.746 0.000 1.123 30 D CA 0.486 54.790 54.000 0.507 0.000 0.833 30 D CB 0.121 41.096 40.800 0.291 0.000 0.946 30 D HN 0.060 nan 8.370 nan 0.000 0.505 31 T N 1.023 115.988 114.554 0.685 0.000 2.788 31 T HA 0.148 4.494 4.350 -0.007 0.000 0.296 31 T C 0.063 174.895 174.700 0.221 0.000 1.009 31 T CA -0.531 61.858 62.100 0.481 0.000 0.949 31 T CB 2.324 71.493 68.868 0.502 0.000 0.946 31 T HN -0.037 nan 8.240 nan 0.000 0.453 32 Q N 2.545 122.189 119.800 -0.259 0.000 2.332 32 Q HA 0.261 4.596 4.340 -0.007 0.000 0.263 32 Q C -0.103 175.773 176.000 -0.207 0.000 0.979 32 Q CA 0.037 55.404 55.803 -0.727 0.000 0.885 32 Q CB 0.352 28.592 28.738 -0.831 0.000 1.218 32 Q HN 0.854 nan 8.270 nan 0.000 0.405 33 F N 1.929 121.689 119.950 -0.317 0.000 2.834 33 F HA 0.302 4.825 4.527 -0.007 0.000 0.332 33 F C -0.455 175.238 175.800 -0.179 0.000 1.056 33 F CA -0.490 57.299 58.000 -0.352 0.000 1.178 33 F CB 0.446 39.116 39.000 -0.550 0.000 1.037 33 F HN 0.187 nan 8.300 nan 0.000 0.580 34 V N 0.527 120.081 119.914 -0.600 0.000 3.078 34 V HA 0.827 4.943 4.120 -0.007 0.000 0.311 34 V C -0.862 175.144 176.094 -0.146 0.000 1.138 34 V CA -1.240 60.941 62.300 -0.200 0.000 1.007 34 V CB 1.911 33.709 31.823 -0.041 0.000 1.045 34 V HN 0.536 nan 8.190 nan 0.000 0.432 35 R N 1.631 122.130 120.500 -0.002 0.000 2.739 35 R HA 0.847 5.182 4.340 -0.007 0.000 0.271 35 R C -2.155 174.188 176.300 0.072 0.000 1.010 35 R CA -0.671 55.412 56.100 -0.029 0.000 0.897 35 R CB 2.292 32.551 30.300 -0.069 0.000 1.236 35 R HN 0.882 nan 8.270 nan 0.000 0.466 36 F N 1.385 121.215 119.950 -0.200 0.000 2.581 36 F HA 0.454 4.976 4.527 -0.008 0.000 0.311 36 F C -1.827 173.886 175.800 -0.146 0.000 1.113 36 F CA -0.558 57.363 58.000 -0.131 0.000 0.935 36 F CB 2.480 41.368 39.000 -0.186 0.000 1.232 36 F HN 0.724 nan 8.300 nan 0.000 0.445 37 D N 2.687 122.669 120.400 -0.696 0.000 2.686 37 D HA 0.181 4.816 4.640 -0.007 0.000 0.249 37 D C 0.450 176.421 176.300 -0.549 0.000 1.260 37 D CA 0.030 53.777 54.000 -0.422 0.000 0.910 37 D CB 2.094 42.737 40.800 -0.261 0.000 1.323 37 D HN 0.523 nan 8.370 nan 0.000 0.561 38 S N 2.431 118.006 115.700 -0.208 0.000 2.442 38 S HA -0.158 4.307 4.470 -0.007 0.000 0.236 38 S C 1.047 175.602 174.600 -0.075 0.000 1.007 38 S CA 0.844 59.014 58.200 -0.050 0.000 0.965 38 S CB 0.080 63.421 63.200 0.234 0.000 0.773 38 S HN 0.383 nan 8.310 nan 0.000 0.504 39 D N 1.973 122.319 120.400 -0.091 0.000 2.347 39 D HA 0.380 5.015 4.640 -0.007 0.000 0.213 39 D C 0.879 177.121 176.300 -0.096 0.000 0.985 39 D CA 0.565 54.523 54.000 -0.071 0.000 0.879 39 D CB -0.075 40.692 40.800 -0.055 0.000 0.919 39 D HN 0.615 nan 8.370 nan 0.000 0.526 40 A N 0.382 123.111 122.820 -0.152 0.000 2.466 40 A HA 0.414 4.729 4.320 -0.007 0.000 0.238 40 A C 1.712 179.234 177.584 -0.102 0.000 1.074 40 A CA 0.418 52.372 52.037 -0.138 0.000 0.774 40 A CB 0.474 19.362 19.000 -0.188 0.000 1.015 40 A HN 0.147 nan 8.150 nan 0.000 0.498 41 A N 1.608 124.382 122.820 -0.077 0.000 1.903 41 A HA -0.005 4.311 4.320 -0.007 0.000 0.219 41 A C 1.269 178.823 177.584 -0.050 0.000 1.191 41 A CA 2.155 54.160 52.037 -0.054 0.000 0.638 41 A CB -0.417 18.555 19.000 -0.046 0.000 0.823 41 A HN 0.940 nan 8.150 nan 0.000 0.451 42 S N 0.713 116.377 115.700 -0.061 0.000 2.542 42 S HA 0.471 4.936 4.470 -0.007 0.000 0.245 42 S C -2.919 171.634 174.600 -0.077 0.000 1.325 42 S CA -0.969 57.203 58.200 -0.047 0.000 1.176 42 S CB 1.255 64.437 63.200 -0.030 0.000 1.045 42 S HN 0.159 nan 8.310 nan 0.000 0.481 43 P HA 0.222 nan 4.420 nan 0.000 0.265 43 P C -0.274 176.991 177.300 -0.058 0.000 1.222 43 P CA -0.020 62.931 63.100 -0.250 0.000 0.767 43 P CB 0.236 31.772 31.700 -0.273 0.000 0.801 44 R N 0.355 120.816 120.500 -0.066 0.000 2.710 44 R HA 0.564 4.900 4.340 -0.007 0.000 0.270 44 R C -1.202 175.296 176.300 0.330 0.000 1.021 44 R CA -0.872 55.369 56.100 0.236 0.000 0.889 44 R CB 0.217 30.596 30.300 0.133 0.000 1.243 44 R HN 0.080 nan 8.270 nan 0.000 0.464 45 T N 1.856 116.754 114.554 0.573 0.000 2.888 45 T HA 0.146 4.491 4.350 -0.007 0.000 0.301 45 T C -0.447 174.477 174.700 0.374 0.000 1.001 45 T CA -0.029 62.431 62.100 0.600 0.000 1.147 45 T CB 0.507 69.808 68.868 0.723 0.000 0.931 45 T HN 0.439 nan 8.240 nan 0.000 0.541 46 E N 3.584 123.923 120.200 0.231 0.000 2.256 46 E HA 0.361 4.707 4.350 -0.007 0.000 0.267 46 E C -2.535 174.076 176.600 0.019 0.000 0.892 46 E CA -2.529 53.843 56.400 -0.046 0.000 0.775 46 E CB 1.942 31.594 29.700 -0.081 0.000 1.207 46 E HN 0.349 nan 8.360 nan 0.000 0.420 47 P HA 0.159 nan 4.420 nan 0.000 0.275 47 P C -0.275 176.991 177.300 -0.058 0.000 1.227 47 P CA -0.331 62.790 63.100 0.035 0.000 0.781 47 P CB 1.048 32.700 31.700 -0.081 0.000 0.906 48 R N 0.704 121.158 120.500 -0.076 0.000 2.549 48 R HA 0.497 4.832 4.340 -0.007 0.000 0.344 48 R C 0.053 176.239 176.300 -0.190 0.000 0.979 48 R CA -0.253 55.767 56.100 -0.134 0.000 1.140 48 R CB 0.724 30.936 30.300 -0.147 0.000 1.377 48 R HN 0.558 nan 8.270 nan 0.000 0.541 49 A N 0.908 123.551 122.820 -0.296 0.000 2.486 49 A HA 0.615 4.930 4.320 -0.007 0.000 0.300 49 A C -2.276 175.008 177.584 -0.499 0.000 1.048 49 A CA -1.266 50.491 52.037 -0.467 0.000 0.696 49 A CB 1.973 20.478 19.000 -0.824 0.000 1.278 49 A HN -0.195 nan 8.150 nan 0.000 0.405 50 P HA -0.160 nan 4.420 nan 0.000 0.216 50 P C 1.434 178.693 177.300 -0.068 0.000 1.153 50 P CA 1.831 64.855 63.100 -0.127 0.000 0.858 50 P CB -0.102 31.591 31.700 -0.012 0.000 0.789 51 W N -1.094 120.229 121.300 0.037 0.000 2.525 51 W HA 0.024 4.679 4.660 -0.008 0.000 0.259 51 W C 1.247 177.793 176.519 0.045 0.000 1.253 51 W CA -0.003 57.360 57.345 0.030 0.000 1.262 51 W CB -1.324 28.137 29.460 0.001 0.000 1.122 51 W HN -0.073 nan 8.180 nan 0.000 0.607 52 I N 1.745 122.201 120.570 -0.190 0.000 3.226 52 I HA -0.070 4.096 4.170 -0.007 0.000 0.277 52 I C 2.181 178.433 176.117 0.226 0.000 1.243 52 I CA 1.056 62.344 61.300 -0.019 0.000 1.459 52 I CB -0.304 37.602 38.000 -0.157 0.000 1.093 52 I HN -0.128 nan 8.210 nan 0.000 0.453 53 E N 0.256 120.557 120.200 0.169 0.000 2.204 53 E HA -0.279 4.066 4.350 -0.007 0.000 0.195 53 E C 1.850 178.607 176.600 0.262 0.000 0.990 53 E CA 1.173 57.708 56.400 0.225 0.000 0.821 53 E CB -0.153 29.592 29.700 0.074 0.000 0.750 53 E HN 0.695 nan 8.360 nan 0.000 0.477 54 Q N 0.918 120.841 119.800 0.205 0.000 2.436 54 Q HA -0.044 4.292 4.340 -0.007 0.000 0.209 54 Q C 0.061 176.172 176.000 0.185 0.000 0.965 54 Q CA 0.527 56.435 55.803 0.175 0.000 0.910 54 Q CB 0.064 28.886 28.738 0.140 0.000 0.980 54 Q HN 0.033 nan 8.270 nan 0.000 0.491 55 E N 1.835 122.149 120.200 0.189 0.000 2.384 55 E HA 0.202 4.547 4.350 -0.007 0.000 0.266 55 E C 0.157 176.936 176.600 0.297 0.000 1.012 55 E CA 0.411 56.843 56.400 0.054 0.000 0.901 55 E CB 0.845 30.197 29.700 -0.580 0.000 0.967 55 E HN 0.363 nan 8.360 nan 0.000 0.435 56 G N 2.644 111.584 108.800 0.233 0.000 2.562 56 G HA2 0.208 4.164 3.960 -0.007 0.000 0.275 56 G HA3 0.208 4.164 3.960 -0.007 0.000 0.275 56 G C -1.662 173.476 174.900 0.398 0.000 1.196 56 G CA -1.146 44.130 45.100 0.294 0.000 0.908 56 G HN 0.276 nan 8.290 nan 0.000 0.524 57 P HA -0.139 nan 4.420 nan 0.000 0.217 57 P C 1.468 178.942 177.300 0.291 0.000 1.148 57 P CA 1.375 64.701 63.100 0.376 0.000 0.828 57 P CB 0.282 32.119 31.700 0.228 0.000 0.783 58 E N -1.569 118.759 120.200 0.213 0.000 2.110 58 E HA -0.246 4.099 4.350 -0.007 0.000 0.193 58 E C 1.945 178.616 176.600 0.118 0.000 0.988 58 E CA 0.868 57.358 56.400 0.149 0.000 0.804 58 E CB -0.551 29.230 29.700 0.135 0.000 0.745 58 E HN 0.217 nan 8.360 nan 0.000 0.458 59 Y N -0.417 119.865 120.300 -0.031 0.000 2.114 59 Y HA -0.232 4.313 4.550 -0.008 0.000 0.284 59 Y C 1.637 177.363 175.900 -0.291 0.000 1.143 59 Y CA 2.125 60.087 58.100 -0.230 0.000 1.135 59 Y CB -0.562 37.676 38.460 -0.370 0.000 0.980 59 Y HN 0.122 nan 8.280 nan 0.000 0.499 60 W N 0.992 122.416 121.300 0.206 0.000 2.335 60 W HA -0.206 4.449 4.660 -0.008 0.000 0.311 60 W C 2.174 178.698 176.519 0.009 0.000 1.213 60 W CA 1.246 58.655 57.345 0.107 0.000 1.274 60 W CB -0.529 29.037 29.460 0.178 0.000 1.148 60 W HN 0.078 nan 8.180 nan 0.000 0.498 61 D N -0.251 120.271 120.400 0.203 0.000 2.144 61 D HA -0.165 4.470 4.640 -0.007 0.000 0.199 61 D C 2.020 178.301 176.300 -0.031 0.000 0.984 61 D CA 1.309 55.367 54.000 0.097 0.000 0.834 61 D CB -0.476 40.380 40.800 0.093 0.000 0.955 61 D HN -0.017 nan 8.370 nan 0.000 0.465 62 R N 1.173 121.605 120.500 -0.114 0.000 2.073 62 R HA -0.012 4.323 4.340 -0.007 0.000 0.234 62 R C 1.736 177.822 176.300 -0.358 0.000 1.134 62 R CA 1.278 57.247 56.100 -0.219 0.000 0.952 62 R CB -0.541 29.613 30.300 -0.243 0.000 0.850 62 R HN 0.145 nan 8.270 nan 0.000 0.433 63 N N -0.831 117.598 118.700 -0.452 0.000 2.084 63 N HA -0.131 4.605 4.740 -0.007 0.000 0.190 63 N C 1.418 176.646 175.510 -0.471 0.000 1.030 63 N CA 2.076 54.769 53.050 -0.595 0.000 0.849 63 N CB -0.194 38.042 38.487 -0.418 0.000 1.012 63 N HN 0.297 nan 8.380 nan 0.000 0.423 64 T N 1.759 116.247 114.554 -0.109 0.000 2.788 64 T HA -0.112 4.233 4.350 -0.007 0.000 0.268 64 T C 1.931 176.560 174.700 -0.120 0.000 1.044 64 T CA 1.062 63.185 62.100 0.039 0.000 1.139 64 T CB -0.105 68.888 68.868 0.209 0.000 0.867 64 T HN 0.330 nan 8.240 nan 0.000 0.454 65 Q N 0.043 119.750 119.800 -0.155 0.000 2.119 65 Q HA 0.019 4.354 4.340 -0.007 0.000 0.201 65 Q C 2.321 178.160 176.000 -0.269 0.000 0.972 65 Q CA 1.045 56.750 55.803 -0.164 0.000 0.847 65 Q CB -0.290 28.373 28.738 -0.125 0.000 0.903 65 Q HN 0.522 nan 8.270 nan 0.000 0.433 66 I N -0.181 120.139 120.570 -0.416 0.000 2.202 66 I HA -0.255 3.910 4.170 -0.007 0.000 0.242 66 I C 1.684 177.496 176.117 -0.508 0.000 1.091 66 I CA 1.127 62.125 61.300 -0.504 0.000 1.368 66 I CB -0.150 37.435 38.000 -0.692 0.000 1.058 66 I HN 0.119 nan 8.210 nan 0.000 0.410 67 F N 1.070 120.703 119.950 -0.528 0.000 2.259 67 F HA -0.091 4.432 4.527 -0.006 0.000 0.298 67 F C 2.390 177.655 175.800 -0.892 0.000 1.088 67 F CA 0.955 58.447 58.000 -0.846 0.000 1.358 67 F CB -0.855 37.347 39.000 -1.331 0.000 1.040 67 F HN -0.086 nan 8.300 nan 0.000 0.505 68 K N -0.324 119.806 120.400 -0.450 0.000 2.057 68 K HA -0.122 4.194 4.320 -0.007 0.000 0.207 68 K C 2.025 178.517 176.600 -0.179 0.000 1.049 68 K CA 1.838 58.029 56.287 -0.159 0.000 0.931 68 K CB -0.519 31.973 32.500 -0.014 0.000 0.714 68 K HN 0.163 nan 8.250 nan 0.000 0.440 69 T N 1.504 115.928 114.554 -0.217 0.000 2.746 69 T HA -0.098 4.247 4.350 -0.007 0.000 0.267 69 T C 1.502 176.050 174.700 -0.254 0.000 1.039 69 T CA 1.339 63.320 62.100 -0.198 0.000 1.142 69 T CB -0.252 68.501 68.868 -0.191 0.000 0.866 69 T HN 0.203 nan 8.240 nan 0.000 0.444 70 N N 0.895 119.376 118.700 -0.365 0.000 2.166 70 N HA -0.071 4.665 4.740 -0.007 0.000 0.186 70 N C 2.046 177.198 175.510 -0.596 0.000 1.019 70 N CA 1.234 54.004 53.050 -0.467 0.000 0.856 70 N CB -0.871 37.229 38.487 -0.645 0.000 0.993 70 N HN 0.362 nan 8.380 nan 0.000 0.426 71 T N 1.770 115.922 114.554 -0.671 0.000 2.684 71 T HA -0.130 4.215 4.350 -0.007 0.000 0.267 71 T C 1.803 176.443 174.700 -0.100 0.000 1.036 71 T CA 1.163 63.063 62.100 -0.333 0.000 1.148 71 T CB -0.114 68.748 68.868 -0.010 0.000 0.863 71 T HN 0.233 nan 8.240 nan 0.000 0.436 72 Q N 0.643 120.381 119.800 -0.103 0.000 2.046 72 Q HA -0.030 4.305 4.340 -0.007 0.000 0.200 72 Q C 2.691 178.649 176.000 -0.070 0.000 0.975 72 Q CA 1.392 57.161 55.803 -0.056 0.000 0.836 72 Q CB -1.207 27.496 28.738 -0.057 0.000 0.896 72 Q HN 0.495 nan 8.270 nan 0.000 0.428 73 T N 0.714 115.187 114.554 -0.135 0.000 2.684 73 T HA -0.164 4.182 4.350 -0.007 0.000 0.267 73 T C 1.724 176.300 174.700 -0.207 0.000 1.036 73 T CA 1.373 63.359 62.100 -0.190 0.000 1.148 73 T CB -0.451 68.252 68.868 -0.275 0.000 0.863 73 T HN 0.294 nan 8.240 nan 0.000 0.436 74 Y N 1.282 121.550 120.300 -0.053 0.000 2.293 74 Y HA -0.044 4.502 4.550 -0.007 0.000 0.291 74 Y C 2.677 178.605 175.900 0.047 0.000 1.137 74 Y CA 0.848 58.973 58.100 0.042 0.000 1.202 74 Y CB -0.148 38.390 38.460 0.130 0.000 0.990 74 Y HN 0.078 nan 8.280 nan 0.000 0.537 75 R N -0.063 120.520 120.500 0.138 0.000 2.096 75 R HA -0.165 4.171 4.340 -0.007 0.000 0.235 75 R C 2.059 178.381 176.300 0.038 0.000 1.127 75 R CA 1.495 57.651 56.100 0.095 0.000 0.968 75 R CB -0.247 30.094 30.300 0.068 0.000 0.861 75 R HN 0.435 nan 8.270 nan 0.000 0.440 76 E N 0.153 120.350 120.200 -0.005 0.000 2.072 76 E HA -0.100 4.245 4.350 -0.007 0.000 0.191 76 E C 1.998 178.558 176.600 -0.067 0.000 0.985 76 E CA 1.080 57.456 56.400 -0.040 0.000 0.801 76 E CB 0.143 29.811 29.700 -0.052 0.000 0.750 76 E HN 0.208 nan 8.360 nan 0.000 0.452 77 S N 1.086 116.749 115.700 -0.062 0.000 2.370 77 S HA -0.141 4.324 4.470 -0.007 0.000 0.226 77 S C 2.044 176.587 174.600 -0.096 0.000 1.033 77 S CA 0.783 58.932 58.200 -0.085 0.000 1.011 77 S CB -0.192 62.975 63.200 -0.055 0.000 0.852 77 S HN 0.194 nan 8.310 nan 0.000 0.457 78 L N 0.928 122.162 121.223 0.018 0.000 2.046 78 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 78 L C 2.759 179.597 176.870 -0.052 0.000 1.077 78 L CA 1.288 56.150 54.840 0.038 0.000 0.747 78 L CB -0.401 41.742 42.059 0.140 0.000 0.896 78 L HN 0.221 nan 8.230 nan 0.000 0.432 79 R N -0.264 120.199 120.500 -0.061 0.000 2.081 79 R HA -0.144 4.191 4.340 -0.007 0.000 0.235 79 R C 2.130 178.302 176.300 -0.213 0.000 1.131 79 R CA 1.536 57.581 56.100 -0.091 0.000 0.960 79 R CB -0.453 29.808 30.300 -0.064 0.000 0.856 79 R HN 0.426 nan 8.270 nan 0.000 0.436 80 N N 0.719 119.234 118.700 -0.309 0.000 2.084 80 N HA -0.135 4.600 4.740 -0.007 0.000 0.190 80 N C 1.740 176.629 175.510 -1.034 0.000 1.030 80 N CA 1.127 53.819 53.050 -0.596 0.000 0.849 80 N CB -0.283 37.886 38.487 -0.529 0.000 1.012 80 N HN 0.049 nan 8.380 nan 0.000 0.423 81 L N 1.186 121.929 121.223 -0.801 0.000 2.093 81 L HA 0.003 4.339 4.340 -0.007 0.000 0.208 81 L C 2.399 179.030 176.870 -0.399 0.000 1.085 81 L CA 1.077 55.456 54.840 -0.768 0.000 0.755 81 L CB -0.526 40.974 42.059 -0.931 0.000 0.904 81 L HN 0.124 nan 8.230 nan 0.000 0.435 82 R N -0.491 119.849 120.500 -0.266 0.000 2.096 82 R HA -0.196 4.139 4.340 -0.007 0.000 0.240 82 R C 2.196 178.451 176.300 -0.074 0.000 1.139 82 R CA 1.616 57.650 56.100 -0.110 0.000 0.952 82 R CB -0.698 29.565 30.300 -0.062 0.000 0.854 82 R HN 0.484 nan 8.270 nan 0.000 0.436 83 G N -0.564 108.136 108.800 -0.167 0.000 2.418 83 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.217 83 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.217 83 G C 0.934 175.828 174.900 -0.011 0.000 1.158 83 G CA 0.571 45.614 45.100 -0.097 0.000 0.771 83 G HN 0.312 nan 8.290 nan 0.000 0.545 84 Y N -0.410 119.791 120.300 -0.166 0.000 2.333 84 Y HA -0.001 4.544 4.550 -0.008 0.000 0.290 84 Y C 1.758 177.433 175.900 -0.375 0.000 1.144 84 Y CA -0.102 57.810 58.100 -0.313 0.000 1.228 84 Y CB -0.629 37.538 38.460 -0.488 0.000 0.985 84 Y HN 0.322 nan 8.280 nan 0.000 0.542 85 Y N -0.416 119.940 120.300 0.093 0.000 2.507 85 Y HA 0.165 4.713 4.550 -0.004 0.000 0.254 85 Y C 0.332 176.263 175.900 0.051 0.000 1.171 85 Y CA -0.763 57.384 58.100 0.077 0.000 1.238 85 Y CB -0.806 37.711 38.460 0.095 0.000 1.148 85 Y HN 0.140 nan 8.280 nan 0.000 0.525 86 N N 0.325 119.106 118.700 0.134 0.000 2.735 86 N HA -0.244 4.492 4.740 -0.007 0.000 0.248 86 N C -0.594 174.974 175.510 0.098 0.000 1.083 86 N CA 0.395 53.501 53.050 0.093 0.000 0.703 86 N CB -1.052 37.484 38.487 0.082 0.000 1.005 86 N HN 0.487 nan 8.380 nan 0.000 0.550 87 Q N 0.427 120.287 119.800 0.100 0.000 2.259 87 Q HA 0.423 4.758 4.340 -0.007 0.000 0.246 87 Q C 0.481 176.532 176.000 0.084 0.000 0.920 87 Q CA -0.525 55.335 55.803 0.096 0.000 0.895 87 Q CB 1.116 29.888 28.738 0.056 0.000 1.220 87 Q HN 0.397 nan 8.270 nan 0.000 0.439 88 S N 0.656 116.417 115.700 0.100 0.000 2.600 88 S HA 0.050 4.516 4.470 -0.007 0.000 0.265 88 S C 0.505 175.165 174.600 0.099 0.000 1.325 88 S CA -0.487 57.763 58.200 0.083 0.000 1.002 88 S CB 0.856 64.099 63.200 0.071 0.000 0.921 88 S HN 0.691 nan 8.310 nan 0.000 0.554 89 E N 0.631 120.873 120.200 0.071 0.000 2.516 89 E HA 0.027 4.373 4.350 -0.007 0.000 0.199 89 E C 1.815 178.458 176.600 0.072 0.000 1.069 89 E CA 0.531 56.973 56.400 0.071 0.000 0.876 89 E CB -0.275 29.453 29.700 0.046 0.000 0.843 89 E HN 0.765 nan 8.360 nan 0.000 0.530 90 A N 0.930 123.792 122.820 0.068 0.000 1.975 90 A HA 0.125 4.440 4.320 -0.007 0.000 0.215 90 A C 1.452 179.049 177.584 0.022 0.000 1.170 90 A CA 0.809 52.870 52.037 0.040 0.000 0.656 90 A CB -0.099 18.920 19.000 0.031 0.000 0.821 90 A HN 0.243 nan 8.150 nan 0.000 0.449 91 G N -0.490 108.332 108.800 0.036 0.000 2.476 91 G HA2 0.461 4.417 3.960 -0.007 0.000 0.286 91 G HA3 0.461 4.417 3.960 -0.007 0.000 0.286 91 G C -0.387 174.385 174.900 -0.214 0.000 1.177 91 G CA -0.121 44.918 45.100 -0.102 0.000 0.870 91 G HN 0.186 nan 8.290 nan 0.000 0.528 92 S N 0.747 116.249 115.700 -0.329 0.000 2.499 92 S HA 0.454 4.919 4.470 -0.007 0.000 0.279 92 S C -0.456 173.811 174.600 -0.555 0.000 1.219 92 S CA -0.508 57.525 58.200 -0.278 0.000 1.062 92 S CB 0.613 63.718 63.200 -0.160 0.000 0.978 92 S HN 0.571 nan 8.310 nan 0.000 0.489 93 H N 1.237 120.287 119.070 -0.034 0.000 2.797 93 H HA 0.563 5.115 4.556 -0.006 0.000 0.372 93 H C -0.769 174.527 175.328 -0.054 0.000 1.168 93 H CA -0.706 55.277 56.048 -0.109 0.000 1.163 93 H CB 1.536 31.260 29.762 -0.064 0.000 1.778 93 H HN 0.411 nan 8.280 nan 0.000 0.551 94 I N 2.572 123.135 120.570 -0.012 0.000 2.466 94 I HA 0.271 4.436 4.170 -0.007 0.000 0.289 94 I C -0.266 175.925 176.117 0.123 0.000 1.026 94 I CA -0.467 60.856 61.300 0.039 0.000 1.078 94 I CB 2.029 40.017 38.000 -0.020 0.000 1.249 94 I HN 0.227 nan 8.210 nan 0.000 0.429 95 I N 5.887 126.583 120.570 0.210 0.000 2.392 95 I HA 0.360 4.525 4.170 -0.007 0.000 0.295 95 I C -0.341 175.874 176.117 0.162 0.000 0.985 95 I CA -0.384 61.066 61.300 0.250 0.000 1.221 95 I CB 1.489 39.689 38.000 0.333 0.000 1.366 95 I HN 0.521 nan 8.210 nan 0.000 0.467 96 Q N 5.515 125.425 119.800 0.185 0.000 2.377 96 Q HA 0.621 4.957 4.340 -0.007 0.000 0.271 96 Q C -0.906 175.238 176.000 0.240 0.000 1.077 96 Q CA -0.931 54.973 55.803 0.169 0.000 0.820 96 Q CB 3.287 32.113 28.738 0.146 0.000 1.347 96 Q HN 0.463 nan 8.270 nan 0.000 0.444 97 R N 2.550 123.194 120.500 0.239 0.000 2.621 97 R HA 0.597 4.932 4.340 -0.007 0.000 0.284 97 R C -1.557 174.821 176.300 0.131 0.000 0.998 97 R CA -0.467 55.789 56.100 0.259 0.000 0.895 97 R CB 1.379 31.897 30.300 0.363 0.000 1.195 97 R HN 0.756 nan 8.270 nan 0.000 0.450 98 M N 3.150 122.822 119.600 0.119 0.000 2.327 98 M HA 0.501 4.977 4.480 -0.007 0.000 0.298 98 M C -1.699 174.612 176.300 0.017 0.000 1.065 98 M CA -0.954 54.278 55.300 -0.113 0.000 0.916 98 M CB 2.012 34.560 32.600 -0.087 0.000 1.630 98 M HN 0.612 nan 8.290 nan 0.000 0.442 99 Y N 0.140 120.358 120.300 -0.137 0.000 2.625 99 Y HA 0.997 5.542 4.550 -0.008 0.000 0.338 99 Y C -0.468 175.498 175.900 0.110 0.000 1.123 99 Y CA -0.269 57.859 58.100 0.048 0.000 1.046 99 Y CB 1.382 39.894 38.460 0.086 0.000 1.299 99 Y HN 1.201 nan 8.280 nan 0.000 0.464 100 G N -0.545 108.487 108.800 0.386 0.000 2.352 100 G HA2 0.418 4.374 3.960 -0.007 0.000 0.283 100 G HA3 0.418 4.374 3.960 -0.007 0.000 0.283 100 G C -1.672 173.420 174.900 0.319 0.000 1.308 100 G CA -0.494 44.805 45.100 0.331 0.000 0.892 100 G HN 1.618 nan 8.290 nan 0.000 0.504 101 c N -0.669 118.078 118.600 0.245 0.000 2.712 101 c HA 0.875 5.441 4.570 -0.007 0.000 0.308 101 c C -1.154 173.048 174.090 0.186 0.000 1.201 101 c CA -1.321 55.124 56.329 0.195 0.000 1.554 101 c CB 1.603 44.175 42.510 0.104 0.000 2.117 101 c HN 0.696 nan 8.230 nan 0.000 0.480 102 D N 2.034 122.537 120.400 0.172 0.000 2.217 102 D HA 0.630 5.266 4.640 -0.007 0.000 0.243 102 D C -0.410 175.943 176.300 0.089 0.000 1.054 102 D CA -0.030 54.055 54.000 0.141 0.000 0.838 102 D CB 1.771 42.669 40.800 0.163 0.000 1.162 102 D HN 0.577 nan 8.370 nan 0.000 0.472 103 L N 1.117 122.392 121.223 0.087 0.000 2.331 103 L HA 0.588 4.923 4.340 -0.007 0.000 0.275 103 L C 1.235 178.129 176.870 0.040 0.000 1.022 103 L CA -0.908 53.970 54.840 0.063 0.000 0.812 103 L CB 1.759 43.870 42.059 0.087 0.000 1.257 103 L HN 0.334 nan 8.230 nan 0.000 0.435 104 G N 1.115 109.927 108.800 0.021 0.000 2.563 104 G HA2 0.313 4.268 3.960 -0.007 0.000 0.283 104 G HA3 0.313 4.268 3.960 -0.007 0.000 0.283 104 G C -2.048 172.851 174.900 -0.002 0.000 1.309 104 G CA -0.971 44.129 45.100 -0.000 0.000 1.022 104 G HN 0.452 nan 8.290 nan 0.000 0.501 105 P HA -0.000 nan 4.420 nan 0.000 0.225 105 P C 0.622 177.927 177.300 0.008 0.000 1.148 105 P CA 1.035 64.126 63.100 -0.014 0.000 0.779 105 P CB 0.163 31.847 31.700 -0.027 0.000 0.780 106 D N -1.925 118.478 120.400 0.005 0.000 2.336 106 D HA 0.152 4.787 4.640 -0.007 0.000 0.228 106 D C 1.421 177.725 176.300 0.007 0.000 1.120 106 D CA 0.046 54.048 54.000 0.004 0.000 0.839 106 D CB -1.058 39.740 40.800 -0.003 0.000 0.932 106 D HN 0.151 nan 8.370 nan 0.000 0.509 107 G N 0.428 109.241 108.800 0.021 0.000 2.196 107 G HA2 -0.367 3.588 3.960 -0.007 0.000 0.268 107 G HA3 -0.367 3.588 3.960 -0.007 0.000 0.268 107 G C 0.315 175.219 174.900 0.007 0.000 0.975 107 G CA 0.095 45.207 45.100 0.020 0.000 0.648 107 G HN 0.377 nan 8.290 nan 0.000 0.538 108 R N -0.684 119.818 120.500 0.004 0.000 2.459 108 R HA 0.637 4.972 4.340 -0.007 0.000 0.281 108 R C 0.500 176.802 176.300 0.003 0.000 1.050 108 R CA -1.306 54.792 56.100 -0.003 0.000 1.055 108 R CB 0.589 30.885 30.300 -0.008 0.000 1.045 108 R HN 0.320 nan 8.270 nan 0.000 0.495 109 L N 3.363 124.584 121.223 -0.003 0.000 2.597 109 L HA 0.019 4.354 4.340 -0.007 0.000 0.271 109 L C 0.357 177.226 176.870 -0.001 0.000 1.157 109 L CA 0.755 55.596 54.840 0.001 0.000 0.928 109 L CB 0.002 42.054 42.059 -0.010 0.000 1.216 109 L HN 0.721 nan 8.230 nan 0.000 0.481 110 L N 4.898 126.126 121.223 0.010 0.000 2.102 110 L HA 0.125 4.461 4.340 -0.007 0.000 0.202 110 L C 0.912 177.774 176.870 -0.014 0.000 1.076 110 L CA 0.799 55.641 54.840 0.004 0.000 0.761 110 L CB -0.108 41.963 42.059 0.020 0.000 0.921 110 L HN 0.861 nan 8.230 nan 0.000 0.444 111 R N -1.775 118.715 120.500 -0.017 0.000 2.828 111 R HA 0.483 4.819 4.340 -0.007 0.000 0.280 111 R C -1.110 175.120 176.300 -0.116 0.000 1.020 111 R CA -0.438 55.609 56.100 -0.088 0.000 0.855 111 R CB 0.453 30.671 30.300 -0.137 0.000 1.278 111 R HN -0.108 nan 8.270 nan 0.000 0.495 112 G N 0.408 109.088 108.800 -0.201 0.000 2.511 112 G HA2 0.689 4.645 3.960 -0.007 0.000 0.318 112 G HA3 0.689 4.645 3.960 -0.007 0.000 0.318 112 G C -1.355 173.349 174.900 -0.327 0.000 1.210 112 G CA -0.578 44.448 45.100 -0.123 0.000 0.969 112 G HN 0.538 nan 8.290 nan 0.000 0.484 113 H N -0.284 118.856 119.070 0.118 0.000 2.894 113 H HA 0.466 5.018 4.556 -0.007 0.000 0.367 113 H C -1.706 173.741 175.328 0.198 0.000 1.144 113 H CA -0.514 55.611 56.048 0.129 0.000 1.180 113 H CB 2.962 32.790 29.762 0.111 0.000 1.758 113 H HN 0.611 nan 8.280 nan 0.000 0.541 114 D N 1.971 122.560 120.400 0.315 0.000 2.764 114 D HA 0.237 4.873 4.640 -0.007 0.000 0.227 114 D C -1.301 175.224 176.300 0.375 0.000 1.347 114 D CA -0.282 53.930 54.000 0.353 0.000 0.953 114 D CB 1.519 42.505 40.800 0.310 0.000 1.476 114 D HN 0.406 nan 8.370 nan 0.000 0.585 115 Q N 1.495 121.510 119.800 0.358 0.000 2.359 115 Q HA 0.711 5.046 4.340 -0.007 0.000 0.274 115 Q C -1.242 174.973 176.000 0.359 0.000 1.074 115 Q CA -0.993 55.019 55.803 0.349 0.000 0.810 115 Q CB 2.473 31.373 28.738 0.270 0.000 1.342 115 Q HN 0.315 nan 8.270 nan 0.000 0.427 116 S N 0.513 116.449 115.700 0.395 0.000 2.566 116 S HA 0.936 5.401 4.470 -0.007 0.000 0.298 116 S C -1.215 173.607 174.600 0.370 0.000 1.083 116 S CA -0.728 57.710 58.200 0.397 0.000 0.978 116 S CB 1.826 65.316 63.200 0.483 0.000 1.073 116 S HN 0.678 nan 8.310 nan 0.000 0.491 117 A N 1.316 124.329 122.820 0.322 0.000 2.515 117 A HA 0.813 5.129 4.320 -0.007 0.000 0.296 117 A C -2.145 175.607 177.584 0.281 0.000 1.094 117 A CA -0.555 51.661 52.037 0.299 0.000 0.718 117 A CB 1.314 20.442 19.000 0.213 0.000 1.307 117 A HN 0.767 nan 8.150 nan 0.000 0.408 118 Y N 0.835 121.190 120.300 0.092 0.000 2.373 118 Y HA 0.433 4.981 4.550 -0.004 0.000 0.336 118 Y C -0.337 175.567 175.900 0.006 0.000 0.979 118 Y CA -0.953 57.141 58.100 -0.011 0.000 1.080 118 Y CB 1.352 39.729 38.460 -0.138 0.000 1.190 118 Y HN 0.874 nan 8.280 nan 0.000 0.446 119 D N 4.491 124.628 120.400 -0.438 0.000 2.733 119 D HA -0.203 4.432 4.640 -0.007 0.000 0.232 119 D C 1.210 177.436 176.300 -0.122 0.000 1.161 119 D CA 2.099 55.908 54.000 -0.318 0.000 0.653 119 D CB -1.109 39.430 40.800 -0.434 0.000 1.052 119 D HN 1.307 nan 8.370 nan 0.000 0.424 120 G N -0.918 107.861 108.800 -0.034 0.000 2.176 120 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.253 120 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.253 120 G C 0.221 175.148 174.900 0.045 0.000 0.979 120 G CA 0.554 45.660 45.100 0.009 0.000 0.641 120 G HN 0.482 nan 8.290 nan 0.000 0.530 121 K N 0.941 121.384 120.400 0.072 0.000 2.221 121 K HA 0.424 4.739 4.320 -0.007 0.000 0.258 121 K C -0.688 176.023 176.600 0.185 0.000 0.944 121 K CA -1.068 55.285 56.287 0.110 0.000 0.823 121 K CB 1.222 33.781 32.500 0.100 0.000 1.113 121 K HN 0.057 nan 8.250 nan 0.000 0.431 122 D N 1.692 122.195 120.400 0.171 0.000 2.583 122 D HA -0.128 4.507 4.640 -0.007 0.000 0.232 122 D C 0.027 176.494 176.300 0.277 0.000 1.128 122 D CA 0.855 54.979 54.000 0.206 0.000 0.859 122 D CB 0.388 41.280 40.800 0.153 0.000 1.169 122 D HN 0.534 nan 8.370 nan 0.000 0.481 123 Y N 2.426 122.823 120.300 0.162 0.000 2.817 123 Y HA 0.376 4.921 4.550 -0.008 0.000 0.257 123 Y C -0.010 175.948 175.900 0.097 0.000 1.055 123 Y CA -0.085 58.107 58.100 0.152 0.000 1.319 123 Y CB 0.741 39.314 38.460 0.189 0.000 1.481 123 Y HN 0.411 nan 8.280 nan 0.000 0.471 124 I N 1.139 121.823 120.570 0.190 0.000 2.656 124 I HA 0.681 4.847 4.170 -0.007 0.000 0.292 124 I C -1.749 174.560 176.117 0.321 0.000 1.144 124 I CA -1.001 60.354 61.300 0.093 0.000 1.038 124 I CB 2.002 39.910 38.000 -0.154 0.000 1.244 124 I HN 0.187 nan 8.210 nan 0.000 0.420 125 A N 6.437 129.485 122.820 0.379 0.000 2.449 125 A HA 0.662 4.978 4.320 -0.007 0.000 0.302 125 A C -1.601 176.288 177.584 0.508 0.000 1.048 125 A CA -0.556 51.742 52.037 0.436 0.000 0.708 125 A CB 1.694 20.861 19.000 0.278 0.000 1.274 125 A HN 0.633 nan 8.150 nan 0.000 0.410 126 L N 2.037 123.492 121.223 0.386 0.000 2.410 126 L HA 0.222 4.558 4.340 -0.007 0.000 0.273 126 L C 0.369 177.202 176.870 -0.062 0.000 1.144 126 L CA 0.398 55.171 54.840 -0.112 0.000 0.863 126 L CB -0.173 41.722 42.059 -0.273 0.000 1.140 126 L HN 0.799 nan 8.230 nan 0.000 0.463 127 N N 2.968 121.585 118.700 -0.138 0.000 2.371 127 N HA -0.013 4.722 4.740 -0.007 0.000 0.243 127 N C 0.695 176.143 175.510 -0.104 0.000 1.287 127 N CA 0.024 53.028 53.050 -0.076 0.000 0.911 127 N CB 0.430 38.872 38.487 -0.075 0.000 1.142 127 N HN 0.747 nan 8.380 nan 0.000 0.451 128 E N 0.551 120.705 120.200 -0.076 0.000 2.204 128 E HA -0.245 4.101 4.350 -0.007 0.000 0.195 128 E C 0.626 177.166 176.600 -0.100 0.000 0.990 128 E CA 1.256 57.599 56.400 -0.096 0.000 0.821 128 E CB 0.030 29.687 29.700 -0.071 0.000 0.750 128 E HN 0.642 nan 8.360 nan 0.000 0.477 129 D N 0.389 120.732 120.400 -0.094 0.000 2.378 129 D HA -0.197 4.438 4.640 -0.007 0.000 0.222 129 D C 1.089 177.318 176.300 -0.117 0.000 0.980 129 D CA 0.496 54.441 54.000 -0.092 0.000 0.907 129 D CB -0.457 40.295 40.800 -0.080 0.000 0.899 129 D HN 0.402 nan 8.370 nan 0.000 0.527 130 L N -0.477 120.652 121.223 -0.156 0.000 4.179 130 L HA -0.289 4.047 4.340 -0.007 0.000 0.418 130 L C 0.822 177.556 176.870 -0.225 0.000 1.168 130 L CA 0.743 55.469 54.840 -0.189 0.000 0.972 130 L CB -2.611 39.377 42.059 -0.118 0.000 2.005 130 L HN 0.358 nan 8.230 nan 0.000 0.935 131 S N -3.583 111.970 115.700 -0.246 0.000 2.631 131 S HA 0.244 4.710 4.470 -0.007 0.000 0.246 131 S C 0.529 174.954 174.600 -0.292 0.000 1.068 131 S CA 0.274 58.344 58.200 -0.217 0.000 0.995 131 S CB 0.954 64.085 63.200 -0.115 0.000 0.944 131 S HN 0.477 nan 8.310 nan 0.000 0.529 132 S N -0.321 115.171 115.700 -0.346 0.000 2.634 132 S HA 0.810 5.275 4.470 -0.007 0.000 0.296 132 S C -1.569 172.790 174.600 -0.401 0.000 1.104 132 S CA -0.969 57.062 58.200 -0.283 0.000 0.920 132 S CB 0.838 63.986 63.200 -0.086 0.000 1.111 132 S HN 0.469 nan 8.310 nan 0.000 0.493 133 W N 0.131 121.465 121.300 0.057 0.000 2.706 133 W HA 0.590 5.245 4.660 -0.008 0.000 0.346 133 W C -0.438 176.100 176.519 0.031 0.000 1.071 133 W CA -0.616 56.770 57.345 0.068 0.000 1.206 133 W CB 2.093 31.604 29.460 0.085 0.000 1.413 133 W HN 0.547 nan 8.180 nan 0.000 0.542 134 T N 2.514 117.244 114.554 0.294 0.000 2.788 134 T HA 0.599 4.944 4.350 -0.007 0.000 0.296 134 T C -0.345 174.422 174.700 0.112 0.000 1.009 134 T CA -0.431 61.764 62.100 0.159 0.000 0.949 134 T CB 0.556 69.494 68.868 0.117 0.000 0.946 134 T HN 0.470 nan 8.240 nan 0.000 0.453 135 A N 2.239 125.072 122.820 0.021 0.000 2.292 135 A HA 0.758 5.074 4.320 -0.007 0.000 0.319 135 A C 1.349 178.870 177.584 -0.105 0.000 1.206 135 A CA -0.585 51.380 52.037 -0.119 0.000 0.835 135 A CB 0.574 19.451 19.000 -0.206 0.000 1.164 135 A HN 0.926 nan 8.150 nan 0.000 0.505 136 A N 2.159 124.902 122.820 -0.128 0.000 2.015 136 A HA 0.273 4.589 4.320 -0.007 0.000 0.219 136 A C 0.698 178.263 177.584 -0.032 0.000 1.163 136 A CA 1.893 53.907 52.037 -0.038 0.000 0.646 136 A CB -0.409 18.608 19.000 0.028 0.000 0.806 136 A HN 0.981 nan 8.150 nan 0.000 0.448 137 D N -5.145 115.200 120.400 -0.093 0.000 2.838 137 D HA 0.215 4.850 4.640 -0.007 0.000 0.334 137 D C 0.600 176.815 176.300 -0.142 0.000 1.315 137 D CA 0.281 54.248 54.000 -0.055 0.000 0.917 137 D CB -0.255 40.581 40.800 0.060 0.000 1.435 137 D HN -0.027 nan 8.370 nan 0.000 0.517 138 T N -2.972 111.507 114.554 -0.125 0.000 2.915 138 T HA 0.062 4.407 4.350 -0.007 0.000 0.269 138 T C 1.876 176.391 174.700 -0.308 0.000 1.071 138 T CA 1.369 63.358 62.100 -0.186 0.000 1.132 138 T CB -0.619 68.165 68.868 -0.140 0.000 0.878 138 T HN 0.582 nan 8.240 nan 0.000 0.479 139 A N 2.149 124.758 122.820 -0.352 0.000 1.855 139 A HA 0.363 4.679 4.320 -0.007 0.000 0.215 139 A C 2.841 180.125 177.584 -0.501 0.000 1.191 139 A CA 1.729 53.456 52.037 -0.516 0.000 0.613 139 A CB -1.462 17.126 19.000 -0.686 0.000 0.829 139 A HN 0.713 nan 8.150 nan 0.000 0.442 140 A N -0.713 121.774 122.820 -0.555 0.000 2.024 140 A HA -0.219 4.097 4.320 -0.007 0.000 0.220 140 A C 2.040 179.271 177.584 -0.588 0.000 1.164 140 A CA 1.672 53.143 52.037 -0.943 0.000 0.643 140 A CB -0.578 17.689 19.000 -1.221 0.000 0.806 140 A HN 0.691 nan 8.150 nan 0.000 0.451 141 Q N -0.613 118.930 119.800 -0.428 0.000 2.226 141 Q HA -0.131 4.204 4.340 -0.007 0.000 0.204 141 Q C 1.814 177.601 176.000 -0.354 0.000 0.975 141 Q CA 1.123 56.732 55.803 -0.324 0.000 0.866 141 Q CB -0.247 28.349 28.738 -0.236 0.000 0.915 141 Q HN 0.645 nan 8.270 nan 0.000 0.440 142 I N 0.305 120.594 120.570 -0.468 0.000 2.202 142 I HA -0.198 3.968 4.170 -0.007 0.000 0.242 142 I C 2.156 178.027 176.117 -0.409 0.000 1.091 142 I CA 1.448 62.456 61.300 -0.486 0.000 1.368 142 I CB -1.671 35.826 38.000 -0.838 0.000 1.058 142 I HN 0.151 nan 8.210 nan 0.000 0.410 143 T N 0.748 115.032 114.554 -0.451 0.000 2.720 143 T HA -0.280 4.065 4.350 -0.007 0.000 0.268 143 T C 1.881 176.140 174.700 -0.736 0.000 1.037 143 T CA 1.772 63.529 62.100 -0.571 0.000 1.144 143 T CB -0.312 68.193 68.868 -0.605 0.000 0.864 143 T HN 0.393 nan 8.240 nan 0.000 0.444 144 Q N 0.712 120.149 119.800 -0.604 0.000 2.077 144 Q HA -0.182 4.154 4.340 -0.007 0.000 0.206 144 Q C 2.496 178.346 176.000 -0.250 0.000 0.989 144 Q CA 1.468 56.982 55.803 -0.482 0.000 0.853 144 Q CB -0.043 28.519 28.738 -0.294 0.000 0.907 144 Q HN 0.482 nan 8.270 nan 0.000 0.418 145 R N 0.089 120.472 120.500 -0.195 0.000 2.081 145 R HA -0.112 4.223 4.340 -0.007 0.000 0.235 145 R C 2.380 178.653 176.300 -0.045 0.000 1.131 145 R CA 1.521 57.566 56.100 -0.092 0.000 0.960 145 R CB -0.156 30.083 30.300 -0.102 0.000 0.856 145 R HN 0.218 nan 8.270 nan 0.000 0.436 146 K N -0.399 119.953 120.400 -0.080 0.000 2.057 146 K HA -0.170 4.146 4.320 -0.007 0.000 0.207 146 K C 1.817 178.527 176.600 0.184 0.000 1.049 146 K CA 1.325 57.627 56.287 0.025 0.000 0.931 146 K CB -0.076 32.429 32.500 0.008 0.000 0.714 146 K HN 0.207 nan 8.250 nan 0.000 0.440 147 W N 1.706 122.902 121.300 -0.173 0.000 2.436 147 W HA -0.020 4.635 4.660 -0.008 0.000 0.284 147 W C 1.684 178.194 176.519 -0.015 0.000 1.225 147 W CA 0.468 57.708 57.345 -0.176 0.000 1.271 147 W CB -0.473 28.693 29.460 -0.490 0.000 1.114 147 W HN 0.179 nan 8.180 nan 0.000 0.559 148 E N -0.102 120.235 120.200 0.227 0.000 2.106 148 E HA -0.134 4.211 4.350 -0.007 0.000 0.192 148 E C 2.302 178.983 176.600 0.135 0.000 0.984 148 E CA 1.397 57.927 56.400 0.217 0.000 0.806 148 E CB -0.365 29.440 29.700 0.174 0.000 0.750 148 E HN 0.120 nan 8.360 nan 0.000 0.458 149 A N 1.286 124.166 122.820 0.099 0.000 1.930 149 A HA -0.005 4.311 4.320 -0.007 0.000 0.217 149 A C 2.259 179.877 177.584 0.058 0.000 1.175 149 A CA 1.421 53.496 52.037 0.064 0.000 0.627 149 A CB -0.315 18.712 19.000 0.045 0.000 0.815 149 A HN 0.260 nan 8.150 nan 0.000 0.443 150 A N -1.395 121.466 122.820 0.070 0.000 2.238 150 A HA 0.299 4.614 4.320 -0.007 0.000 0.208 150 A C 1.058 178.657 177.584 0.025 0.000 1.177 150 A CA 0.362 52.417 52.037 0.031 0.000 0.804 150 A CB -0.386 18.617 19.000 0.005 0.000 0.823 150 A HN 0.480 nan 8.150 nan 0.000 0.482 151 R N -1.616 118.925 120.500 0.068 0.000 3.416 151 R HA -0.170 4.165 4.340 -0.007 0.000 0.263 151 R C 0.740 177.082 176.300 0.070 0.000 1.053 151 R CA 0.429 56.575 56.100 0.077 0.000 0.705 151 R CB -2.434 27.890 30.300 0.040 0.000 1.124 151 R HN 0.345 nan 8.270 nan 0.000 0.444 152 V N -0.388 119.585 119.914 0.097 0.000 2.295 152 V HA -0.325 3.791 4.120 -0.007 0.000 0.246 152 V C 2.649 178.836 176.094 0.155 0.000 1.049 152 V CA 2.383 64.706 62.300 0.037 0.000 1.024 152 V CB -0.528 31.191 31.823 -0.173 0.000 0.648 152 V HN 0.697 nan 8.190 nan 0.000 0.447 153 A N -0.117 122.887 122.820 0.307 0.000 1.933 153 A HA -0.251 4.064 4.320 -0.007 0.000 0.218 153 A C 2.117 179.689 177.584 -0.020 0.000 1.175 153 A CA 2.045 54.105 52.037 0.039 0.000 0.628 153 A CB -0.489 18.402 19.000 -0.180 0.000 0.814 153 A HN 0.573 nan 8.150 nan 0.000 0.444 154 E N -0.222 119.989 120.200 0.018 0.000 2.106 154 E HA -0.165 4.181 4.350 -0.007 0.000 0.192 154 E C 2.224 178.826 176.600 0.005 0.000 0.984 154 E CA 1.421 57.822 56.400 0.002 0.000 0.806 154 E CB -0.200 29.507 29.700 0.013 0.000 0.750 154 E HN 0.756 nan 8.360 nan 0.000 0.458 155 Q N -0.149 119.653 119.800 0.003 0.000 2.083 155 Q HA -0.043 4.292 4.340 -0.007 0.000 0.198 155 Q C 2.202 178.213 176.000 0.018 0.000 0.969 155 Q CA 0.798 56.599 55.803 -0.004 0.000 0.838 155 Q CB -0.014 28.697 28.738 -0.045 0.000 0.900 155 Q HN 0.280 nan 8.270 nan 0.000 0.436 156 L N 0.256 121.481 121.223 0.003 0.000 2.017 156 L HA -0.204 4.132 4.340 -0.007 0.000 0.208 156 L C 2.681 179.603 176.870 0.086 0.000 1.073 156 L CA 1.186 56.051 54.840 0.042 0.000 0.745 156 L CB -0.356 41.704 42.059 0.001 0.000 0.894 156 L HN 0.198 nan 8.230 nan 0.000 0.432 157 R N 0.222 120.731 120.500 0.015 0.000 2.094 157 R HA -0.252 4.083 4.340 -0.007 0.000 0.239 157 R C 2.266 178.585 176.300 0.031 0.000 1.137 157 R CA 1.845 57.947 56.100 0.003 0.000 0.943 157 R CB -0.359 29.922 30.300 -0.032 0.000 0.850 157 R HN 0.366 nan 8.270 nan 0.000 0.433 158 A N 0.013 122.859 122.820 0.043 0.000 1.908 158 A HA -0.238 4.077 4.320 -0.007 0.000 0.218 158 A C 2.060 179.696 177.584 0.085 0.000 1.181 158 A CA 1.542 53.609 52.037 0.050 0.000 0.627 158 A CB -0.951 18.078 19.000 0.048 0.000 0.818 158 A HN 0.683 nan 8.150 nan 0.000 0.445 159 Y N 0.457 120.763 120.300 0.010 0.000 2.145 159 Y HA -0.141 4.405 4.550 -0.008 0.000 0.286 159 Y C 1.920 177.865 175.900 0.076 0.000 1.145 159 Y CA 1.941 60.065 58.100 0.040 0.000 1.148 159 Y CB -0.382 38.086 38.460 0.013 0.000 0.981 159 Y HN 0.198 nan 8.280 nan 0.000 0.507 160 L N 0.069 121.281 121.223 -0.019 0.000 2.093 160 L HA -0.168 4.167 4.340 -0.007 0.000 0.208 160 L C 2.206 179.017 176.870 -0.098 0.000 1.085 160 L CA 1.719 56.506 54.840 -0.088 0.000 0.755 160 L CB -0.476 41.626 42.059 0.072 0.000 0.904 160 L HN 0.258 nan 8.230 nan 0.000 0.435 161 E N -0.502 119.665 120.200 -0.054 0.000 2.371 161 E HA -0.022 4.324 4.350 -0.007 0.000 0.194 161 E C 1.652 178.220 176.600 -0.053 0.000 1.012 161 E CA 0.566 56.939 56.400 -0.045 0.000 0.860 161 E CB 0.176 29.860 29.700 -0.027 0.000 0.811 161 E HN 0.550 nan 8.360 nan 0.000 0.502 162 G N 0.624 109.384 108.800 -0.067 0.000 2.583 162 G HA2 0.048 4.003 3.960 -0.007 0.000 0.214 162 G HA3 0.048 4.003 3.960 -0.007 0.000 0.214 162 G C 1.186 176.053 174.900 -0.055 0.000 2.072 162 G CA -0.377 44.697 45.100 -0.043 0.000 0.745 162 G HN -0.021 nan 8.290 nan 0.000 0.762 163 L N 0.331 121.541 121.223 -0.021 0.000 2.079 163 L HA -0.147 4.189 4.340 -0.007 0.000 0.210 163 L C 2.986 179.877 176.870 0.034 0.000 1.081 163 L CA 1.131 56.039 54.840 0.113 0.000 0.752 163 L CB -0.386 41.836 42.059 0.272 0.000 0.896 163 L HN 0.484 nan 8.230 nan 0.000 0.433 164 c N -0.683 117.669 118.600 -0.412 0.000 2.436 164 c HA -0.147 4.419 4.570 -0.007 0.000 0.277 164 c C 2.795 176.861 174.090 -0.040 0.000 1.241 164 c CA 0.959 57.095 56.329 -0.322 0.000 1.721 164 c CB -0.464 41.703 42.510 -0.572 0.000 2.043 164 c HN 0.360 nan 8.230 nan 0.000 0.472 165 V N 0.980 120.849 119.914 -0.074 0.000 2.295 165 V HA -0.228 3.887 4.120 -0.007 0.000 0.246 165 V C 2.479 178.535 176.094 -0.065 0.000 1.049 165 V CA 2.529 64.805 62.300 -0.041 0.000 1.024 165 V CB -0.913 30.881 31.823 -0.047 0.000 0.648 165 V HN 0.728 nan 8.190 nan 0.000 0.447 166 E N -1.041 119.110 120.200 -0.083 0.000 2.051 166 E HA -0.278 4.068 4.350 -0.007 0.000 0.192 166 E C 2.050 178.466 176.600 -0.306 0.000 0.991 166 E CA 2.015 58.303 56.400 -0.186 0.000 0.799 166 E CB -0.292 29.286 29.700 -0.205 0.000 0.748 166 E HN 0.686 nan 8.360 nan 0.000 0.449 167 W N 0.480 121.639 121.300 -0.234 0.000 2.409 167 W HA -0.068 4.588 4.660 -0.007 0.000 0.299 167 W C 2.254 178.320 176.519 -0.755 0.000 1.203 167 W CA 0.506 57.558 57.345 -0.489 0.000 1.298 167 W CB -0.498 28.776 29.460 -0.310 0.000 1.127 167 W HN 0.221 nan 8.180 nan 0.000 0.528 168 L N 1.229 122.371 121.223 -0.135 0.000 2.013 168 L HA -0.204 4.131 4.340 -0.007 0.000 0.212 168 L C 2.263 179.038 176.870 -0.157 0.000 1.073 168 L CA 1.971 56.774 54.840 -0.062 0.000 0.753 168 L CB -0.890 41.206 42.059 0.061 0.000 0.890 168 L HN -0.050 nan 8.230 nan 0.000 0.432 169 R N -1.009 119.387 120.500 -0.173 0.000 2.096 169 R HA -0.155 4.181 4.340 -0.007 0.000 0.235 169 R C 2.469 178.632 176.300 -0.229 0.000 1.127 169 R CA 1.501 57.494 56.100 -0.179 0.000 0.968 169 R CB -0.355 29.856 30.300 -0.148 0.000 0.861 169 R HN 0.415 nan 8.270 nan 0.000 0.440 170 R N -0.023 120.286 120.500 -0.319 0.000 2.070 170 R HA -0.189 4.147 4.340 -0.007 0.000 0.233 170 R C 1.736 177.929 176.300 -0.178 0.000 1.137 170 R CA 1.701 57.616 56.100 -0.308 0.000 0.945 170 R CB -0.286 29.725 30.300 -0.482 0.000 0.845 170 R HN 0.176 nan 8.270 nan 0.000 0.430 171 Y N 1.010 121.210 120.300 -0.166 0.000 2.165 171 Y HA -0.188 4.358 4.550 -0.007 0.000 0.286 171 Y C 2.230 177.763 175.900 -0.612 0.000 1.155 171 Y CA 0.927 58.802 58.100 -0.376 0.000 1.164 171 Y CB -0.811 37.395 38.460 -0.422 0.000 0.978 171 Y HN 0.071 nan 8.280 nan 0.000 0.513 172 L N -0.347 120.688 121.223 -0.312 0.000 2.079 172 L HA -0.222 4.114 4.340 -0.007 0.000 0.210 172 L C 2.512 179.193 176.870 -0.315 0.000 1.081 172 L CA 1.808 56.414 54.840 -0.389 0.000 0.752 172 L CB -0.401 41.440 42.059 -0.363 0.000 0.896 172 L HN 0.154 nan 8.230 nan 0.000 0.433 173 E N 0.415 120.478 120.200 -0.228 0.000 2.046 173 E HA -0.177 4.169 4.350 -0.007 0.000 0.190 173 E C 1.919 178.430 176.600 -0.147 0.000 0.982 173 E CA 1.302 57.604 56.400 -0.163 0.000 0.800 173 E CB -0.045 29.577 29.700 -0.129 0.000 0.756 173 E HN 0.289 nan 8.360 nan 0.000 0.449 174 N N -0.200 118.418 118.700 -0.137 0.000 2.188 174 N HA -0.055 4.680 4.740 -0.007 0.000 0.184 174 N C 1.283 176.731 175.510 -0.103 0.000 1.018 174 N CA 1.467 54.488 53.050 -0.049 0.000 0.858 174 N CB -0.395 38.144 38.487 0.087 0.000 0.989 174 N HN 0.283 nan 8.380 nan 0.000 0.426 175 G N 0.841 109.388 108.800 -0.422 0.000 3.523 175 G HA2 -0.002 3.953 3.960 -0.007 0.000 0.270 175 G HA3 -0.002 3.953 3.960 -0.007 0.000 0.270 175 G C 1.203 175.869 174.900 -0.391 0.000 1.134 175 G CA -0.242 44.477 45.100 -0.634 0.000 0.825 175 G HN 0.365 nan 8.290 nan 0.000 0.534 176 K N 0.592 120.848 120.400 -0.241 0.000 2.152 176 K HA -0.121 4.195 4.320 -0.007 0.000 0.206 176 K C 1.482 178.030 176.600 -0.087 0.000 1.048 176 K CA 1.414 57.606 56.287 -0.159 0.000 0.933 176 K CB -0.149 32.285 32.500 -0.109 0.000 0.721 176 K HN 0.335 nan 8.250 nan 0.000 0.447 177 E N 0.546 120.711 120.200 -0.058 0.000 2.268 177 E HA -0.117 4.228 4.350 -0.007 0.000 0.195 177 E C 1.593 178.185 176.600 -0.013 0.000 0.995 177 E CA 1.738 58.129 56.400 -0.016 0.000 0.836 177 E CB 0.080 29.783 29.700 0.006 0.000 0.763 177 E HN 0.734 nan 8.360 nan 0.000 0.491 178 T N -1.957 112.572 114.554 -0.041 0.000 3.098 178 T HA 0.123 4.469 4.350 -0.007 0.000 0.246 178 T C 1.956 176.605 174.700 -0.085 0.000 0.983 178 T CA -0.308 61.753 62.100 -0.064 0.000 1.094 178 T CB -0.360 68.489 68.868 -0.032 0.000 1.035 178 T HN -0.021 nan 8.240 nan 0.000 0.456 179 L N 0.846 122.003 121.223 -0.109 0.000 2.201 179 L HA 0.089 4.424 4.340 -0.007 0.000 0.212 179 L C 2.316 179.243 176.870 0.095 0.000 1.105 179 L CA 1.219 56.039 54.840 -0.034 0.000 0.775 179 L CB -0.506 41.395 42.059 -0.263 0.000 0.913 179 L HN 0.335 nan 8.230 nan 0.000 0.440 180 Q N -0.339 119.478 119.800 0.028 0.000 2.188 180 Q HA 0.150 4.486 4.340 -0.007 0.000 0.212 180 Q C 0.184 176.263 176.000 0.132 0.000 0.846 180 Q CA -0.111 55.757 55.803 0.108 0.000 0.989 180 Q CB 0.678 29.430 28.738 0.023 0.000 1.114 180 Q HN 0.228 nan 8.270 nan 0.000 0.488 181 R N 1.033 121.622 120.500 0.148 0.000 2.310 181 R HA 0.545 4.881 4.340 -0.007 0.000 0.324 181 R C -1.270 175.191 176.300 0.269 0.000 0.955 181 R CA -0.225 55.968 56.100 0.155 0.000 0.830 181 R CB 1.085 31.441 30.300 0.094 0.000 1.154 181 R HN 0.046 nan 8.270 nan 0.000 0.458 182 A N 4.564 127.539 122.820 0.258 0.000 2.269 182 A HA 0.256 4.571 4.320 -0.007 0.000 0.302 182 A C -0.880 176.905 177.584 0.336 0.000 1.266 182 A CA -0.654 51.586 52.037 0.338 0.000 0.894 182 A CB 0.494 19.626 19.000 0.220 0.000 1.147 182 A HN 0.713 nan 8.150 nan 0.000 0.537 183 D N 5.187 125.838 120.400 0.418 0.000 2.280 183 D HA 0.362 4.998 4.640 -0.007 0.000 0.243 183 D C -2.388 174.083 176.300 0.285 0.000 1.129 183 D CA -1.033 53.149 54.000 0.304 0.000 0.848 183 D CB 1.495 42.452 40.800 0.262 0.000 1.107 183 D HN 0.327 nan 8.370 nan 0.000 0.471 184 P HA 0.199 nan 4.420 nan 0.000 0.274 184 P C -2.649 174.683 177.300 0.053 0.000 1.237 184 P CA -1.405 61.765 63.100 0.116 0.000 0.793 184 P CB 0.105 31.881 31.700 0.127 0.000 0.977 185 P HA 0.197 nan 4.420 nan 0.000 0.275 185 P C -0.510 176.862 177.300 0.120 0.000 1.227 185 P CA -0.046 63.114 63.100 0.100 0.000 0.781 185 P CB 0.677 32.324 31.700 -0.087 0.000 0.906 186 K N 1.508 122.014 120.400 0.176 0.000 2.234 186 K HA 0.435 4.750 4.320 -0.007 0.000 0.282 186 K C 0.576 177.304 176.600 0.214 0.000 1.039 186 K CA -0.262 56.119 56.287 0.157 0.000 0.928 186 K CB 0.614 33.195 32.500 0.136 0.000 1.039 186 K HN 0.514 nan 8.250 nan 0.000 0.470 187 T N -0.251 114.421 114.554 0.196 0.000 2.907 187 T HA 0.521 4.867 4.350 -0.007 0.000 0.292 187 T C -0.724 174.166 174.700 0.318 0.000 1.043 187 T CA -0.960 61.282 62.100 0.237 0.000 1.003 187 T CB 1.588 70.527 68.868 0.118 0.000 1.084 187 T HN 0.839 nan 8.240 nan 0.000 0.483 188 H N -1.194 117.987 119.070 0.184 0.000 3.003 188 H HA 0.613 5.165 4.556 -0.007 0.000 0.327 188 H C -2.237 173.260 175.328 0.282 0.000 1.353 188 H CA -0.924 55.228 56.048 0.174 0.000 1.142 188 H CB 0.968 30.794 29.762 0.107 0.000 1.864 188 H HN 0.594 nan 8.280 nan 0.000 0.529 189 V N 2.184 122.255 119.914 0.260 0.000 2.448 189 V HA 0.421 4.536 4.120 -0.007 0.000 0.295 189 V C 0.391 176.703 176.094 0.362 0.000 1.025 189 V CA -0.183 62.299 62.300 0.303 0.000 0.859 189 V CB 1.546 33.609 31.823 0.400 0.000 0.988 189 V HN 1.030 nan 8.190 nan 0.000 0.431 190 T N 0.829 115.549 114.554 0.277 0.000 2.945 190 T HA 0.596 4.941 4.350 -0.007 0.000 0.286 190 T C -0.721 173.921 174.700 -0.095 0.000 1.025 190 T CA -0.624 61.566 62.100 0.151 0.000 1.039 190 T CB 1.875 70.852 68.868 0.182 0.000 1.068 190 T HN 0.748 nan 8.240 nan 0.000 0.497 191 H N 1.017 119.780 119.070 -0.512 0.000 2.782 191 H HA 0.336 4.888 4.556 -0.006 0.000 0.347 191 H C -1.515 173.359 175.328 -0.757 0.000 1.038 191 H CA -0.556 55.038 56.048 -0.758 0.000 1.255 191 H CB 1.314 30.200 29.762 -1.459 0.000 1.623 191 H HN 0.771 nan 8.280 nan 0.000 0.525 192 H N 5.071 123.828 119.070 -0.521 0.000 2.924 192 H HA 0.232 4.784 4.556 -0.007 0.000 0.333 192 H C -2.614 172.464 175.328 -0.417 0.000 0.979 192 H CA -1.717 54.145 56.048 -0.310 0.000 1.326 192 H CB 2.167 31.818 29.762 -0.184 0.000 1.600 192 H HN 0.448 nan 8.280 nan 0.000 0.520 193 P HA -0.075 nan 4.420 nan 0.000 0.266 193 P C 1.204 178.437 177.300 -0.113 0.000 1.195 193 P CA 0.009 63.010 63.100 -0.164 0.000 0.768 193 P CB 1.110 32.785 31.700 -0.041 0.000 0.838 194 V N 0.103 119.944 119.914 -0.122 0.000 3.431 194 V HA 0.238 4.354 4.120 -0.007 0.000 0.253 194 V C 0.467 176.530 176.094 -0.052 0.000 1.184 194 V CA 1.253 63.501 62.300 -0.087 0.000 1.104 194 V CB -0.409 31.354 31.823 -0.101 0.000 0.799 194 V HN 0.689 nan 8.190 nan 0.000 0.462 195 S N -1.453 114.223 115.700 -0.039 0.000 2.671 195 S HA 0.320 4.786 4.470 -0.007 0.000 0.270 195 S C -0.193 174.409 174.600 0.002 0.000 1.166 195 S CA 0.136 58.331 58.200 -0.008 0.000 0.868 195 S CB 0.838 64.043 63.200 0.008 0.000 1.190 195 S HN 0.059 nan 8.310 nan 0.000 0.494 196 D N 0.001 120.412 120.400 0.018 0.000 2.219 196 D HA 0.008 4.643 4.640 -0.007 0.000 0.205 196 D C 1.154 177.443 176.300 -0.018 0.000 0.970 196 D CA 1.288 55.285 54.000 -0.005 0.000 0.851 196 D CB -0.210 40.580 40.800 -0.017 0.000 0.943 196 D HN 0.576 nan 8.370 nan 0.000 0.488 197 H N -0.138 118.916 119.070 -0.028 0.000 2.639 197 H HA 0.285 4.837 4.556 -0.007 0.000 0.267 197 H C 0.083 175.383 175.328 -0.047 0.000 0.958 197 H CA 0.537 56.569 56.048 -0.027 0.000 1.221 197 H CB 1.146 30.893 29.762 -0.025 0.000 1.446 197 H HN 0.153 nan 8.280 nan 0.000 0.512 198 E N -0.541 119.694 120.200 0.059 0.000 2.367 198 E HA 0.663 5.008 4.350 -0.007 0.000 0.273 198 E C -1.320 175.196 176.600 -0.140 0.000 0.903 198 E CA -0.904 55.470 56.400 -0.043 0.000 0.764 198 E CB 3.035 32.699 29.700 -0.060 0.000 1.252 198 E HN 0.177 nan 8.360 nan 0.000 0.446 199 A N 1.046 123.715 122.820 -0.251 0.000 2.498 199 A HA 0.654 4.969 4.320 -0.007 0.000 0.298 199 A C -0.825 176.470 177.584 -0.482 0.000 1.075 199 A CA -0.665 51.107 52.037 -0.441 0.000 0.714 199 A CB 1.832 20.400 19.000 -0.720 0.000 1.299 199 A HN 0.425 nan 8.150 nan 0.000 0.407 200 T N 2.258 116.521 114.554 -0.484 0.000 2.771 200 T HA 0.507 4.852 4.350 -0.007 0.000 0.291 200 T C -0.243 174.157 174.700 -0.500 0.000 0.954 200 T CA 0.071 61.920 62.100 -0.417 0.000 1.045 200 T CB 0.067 68.776 68.868 -0.266 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 3.863 124.771 121.223 -0.526 0.000 2.275 201 L HA 0.562 4.898 4.340 -0.007 0.000 0.288 201 L C 0.518 177.290 176.870 -0.163 0.000 1.046 201 L CA -0.680 53.912 54.840 -0.414 0.000 0.805 201 L CB 1.091 42.734 42.059 -0.693 0.000 1.193 201 L HN 0.422 nan 8.230 nan 0.000 0.426 202 R N 2.959 123.492 120.500 0.055 0.000 2.393 202 R HA 0.405 4.741 4.340 -0.007 0.000 0.315 202 R C -1.287 175.149 176.300 0.227 0.000 0.952 202 R CA -0.455 55.696 56.100 0.085 0.000 0.842 202 R CB 1.522 31.676 30.300 -0.243 0.000 1.163 202 R HN 0.702 nan 8.270 nan 0.000 0.450 203 c N 6.688 125.460 118.600 0.287 0.000 2.265 203 c HA 0.520 5.085 4.570 -0.007 0.000 0.332 203 c C -0.891 173.192 174.090 -0.011 0.000 1.248 203 c CA -0.620 55.756 56.329 0.078 0.000 1.727 203 c CB -0.634 41.707 42.510 -0.281 0.000 2.348 203 c HN 0.885 nan 8.230 nan 0.000 0.519 204 W N 4.279 125.540 121.300 -0.065 0.000 2.496 204 W HA 0.609 5.265 4.660 -0.006 0.000 0.327 204 W C -0.004 176.565 176.519 0.084 0.000 1.086 204 W CA -0.385 56.974 57.345 0.023 0.000 1.222 204 W CB 1.413 30.760 29.460 -0.187 0.000 1.304 204 W HN 0.887 nan 8.180 nan 0.000 0.547 205 A N 4.613 127.692 122.820 0.431 0.000 2.332 205 A HA 0.854 5.169 4.320 -0.007 0.000 0.300 205 A C -1.414 176.545 177.584 0.625 0.000 1.153 205 A CA -0.572 51.695 52.037 0.383 0.000 0.764 205 A CB 0.491 19.561 19.000 0.117 0.000 1.174 205 A HN 0.677 nan 8.150 nan 0.000 0.467 206 L N 1.328 122.861 121.223 0.517 0.000 2.354 206 L HA 0.748 5.083 4.340 -0.007 0.000 0.264 206 L C 1.164 178.206 176.870 0.287 0.000 1.008 206 L CA -0.230 54.841 54.840 0.386 0.000 0.819 206 L CB 2.140 44.374 42.059 0.291 0.000 1.339 206 L HN 1.239 nan 8.230 nan 0.000 0.420 207 G N 1.486 110.347 108.800 0.101 0.000 2.160 207 G HA2 -0.293 3.662 3.960 -0.007 0.000 0.251 207 G HA3 -0.293 3.662 3.960 -0.007 0.000 0.251 207 G C -0.226 174.744 174.900 0.116 0.000 1.008 207 G CA 0.520 45.658 45.100 0.062 0.000 0.724 207 G HN 0.552 nan 8.290 nan 0.000 0.514 208 F N -1.281 118.733 119.950 0.106 0.000 2.403 208 F HA 0.857 5.379 4.527 -0.009 0.000 0.326 208 F C -0.157 175.844 175.800 0.334 0.000 1.081 208 F CA -2.459 55.570 58.000 0.048 0.000 1.041 208 F CB 1.116 39.912 39.000 -0.339 0.000 1.234 208 F HN 0.173 nan 8.300 nan 0.000 0.503 209 Y N 2.811 123.397 120.300 0.476 0.000 2.436 209 Y HA 0.469 5.014 4.550 -0.008 0.000 0.327 209 Y C -2.940 173.293 175.900 0.556 0.000 1.138 209 Y CA -2.343 56.069 58.100 0.520 0.000 1.042 209 Y CB 2.299 40.964 38.460 0.343 0.000 1.302 209 Y HN 0.516 nan 8.280 nan 0.000 0.439 210 P HA 0.237 nan 4.420 nan 0.000 0.289 210 P C -0.097 177.162 177.300 -0.067 0.000 1.299 210 P CA 0.304 62.957 63.100 -0.744 0.000 0.766 210 P CB 1.027 32.365 31.700 -0.603 0.000 1.226 211 A N -0.885 121.666 122.820 -0.448 0.000 2.015 211 A HA -0.123 4.192 4.320 -0.007 0.000 0.219 211 A C 1.132 178.709 177.584 -0.011 0.000 1.163 211 A CA 1.080 52.795 52.037 -0.537 0.000 0.646 211 A CB -1.198 17.008 19.000 -1.324 0.000 0.806 211 A HN 0.607 nan 8.150 nan 0.000 0.448 212 E N -0.062 120.087 120.200 -0.085 0.000 2.493 212 E HA 0.353 4.699 4.350 -0.007 0.000 0.255 212 E C -0.536 176.059 176.600 -0.009 0.000 0.999 212 E CA 0.474 56.831 56.400 -0.071 0.000 0.934 212 E CB -0.073 29.547 29.700 -0.134 0.000 0.940 212 E HN 0.420 nan 8.360 nan 0.000 0.473 213 I N 3.065 123.606 120.570 -0.049 0.000 2.908 213 I HA 0.336 4.502 4.170 -0.007 0.000 0.300 213 I C -1.348 174.705 176.117 -0.106 0.000 1.385 213 I CA -0.414 60.818 61.300 -0.113 0.000 1.004 213 I CB 2.301 40.068 38.000 -0.388 0.000 1.309 213 I HN 0.464 nan 8.210 nan 0.000 0.449 214 T N 6.803 121.295 114.554 -0.104 0.000 2.809 214 T HA 0.569 4.915 4.350 -0.007 0.000 0.284 214 T C -0.745 173.902 174.700 -0.089 0.000 0.992 214 T CA -0.405 61.647 62.100 -0.080 0.000 0.957 214 T CB 1.058 69.891 68.868 -0.058 0.000 0.942 214 T HN 0.273 nan 8.240 nan 0.000 0.439 215 L N 4.187 125.360 121.223 -0.084 0.000 2.343 215 L HA 0.619 4.955 4.340 -0.007 0.000 0.278 215 L C 0.226 177.056 176.870 -0.067 0.000 0.996 215 L CA -0.703 54.077 54.840 -0.100 0.000 0.831 215 L CB 1.762 43.758 42.059 -0.105 0.000 1.232 215 L HN 0.779 nan 8.230 nan 0.000 0.413 216 T N -2.021 112.491 114.554 -0.070 0.000 2.907 216 T HA 0.568 4.914 4.350 -0.007 0.000 0.292 216 T C -1.152 173.539 174.700 -0.016 0.000 1.043 216 T CA -0.730 61.380 62.100 0.016 0.000 1.003 216 T CB 1.651 70.552 68.868 0.055 0.000 1.084 216 T HN 0.344 nan 8.240 nan 0.000 0.483 217 W N 0.849 122.230 121.300 0.136 0.000 2.520 217 W HA 0.569 5.224 4.660 -0.009 0.000 0.323 217 W C 0.164 176.790 176.519 0.179 0.000 1.062 217 W CA -0.636 56.818 57.345 0.181 0.000 1.215 217 W CB 1.857 31.430 29.460 0.188 0.000 1.340 217 W HN 0.611 nan 8.180 nan 0.000 0.516 218 Q N 2.728 122.831 119.800 0.506 0.000 2.342 218 Q HA 0.471 4.806 4.340 -0.007 0.000 0.267 218 Q C -0.574 175.508 176.000 0.137 0.000 1.038 218 Q CA -1.157 54.814 55.803 0.280 0.000 0.832 218 Q CB 2.685 31.575 28.738 0.253 0.000 1.323 218 Q HN 0.351 nan 8.270 nan 0.000 0.448 219 R N 2.090 122.528 120.500 -0.103 0.000 2.387 219 R HA 0.139 4.474 4.340 -0.007 0.000 0.314 219 R C -0.951 175.228 176.300 -0.202 0.000 0.958 219 R CA -0.175 55.658 56.100 -0.445 0.000 0.846 219 R CB 0.679 30.512 30.300 -0.779 0.000 1.147 219 R HN 0.674 nan 8.270 nan 0.000 0.447 220 D N 3.391 123.699 120.400 -0.153 0.000 2.811 220 D HA -0.196 4.439 4.640 -0.007 0.000 0.231 220 D C 0.681 176.970 176.300 -0.018 0.000 1.157 220 D CA 1.849 55.813 54.000 -0.060 0.000 0.716 220 D CB -1.117 39.647 40.800 -0.061 0.000 1.077 220 D HN 1.068 nan 8.370 nan 0.000 0.428 221 G N -1.107 107.700 108.800 0.012 0.000 2.143 221 G HA2 -0.307 3.648 3.960 -0.007 0.000 0.249 221 G HA3 -0.307 3.648 3.960 -0.007 0.000 0.249 221 G C -0.124 174.774 174.900 -0.003 0.000 0.981 221 G CA 0.365 45.479 45.100 0.024 0.000 0.665 221 G HN 0.376 nan 8.290 nan 0.000 0.528 222 E N 1.215 121.412 120.200 -0.004 0.000 2.187 222 E HA 0.326 4.672 4.350 -0.007 0.000 0.268 222 E C -0.425 176.188 176.600 0.021 0.000 0.896 222 E CA -0.731 55.666 56.400 -0.005 0.000 0.766 222 E CB 1.158 30.850 29.700 -0.012 0.000 1.142 222 E HN 0.301 nan 8.360 nan 0.000 0.408 223 D N 2.096 122.510 120.400 0.023 0.000 2.472 223 D HA -0.037 4.598 4.640 -0.007 0.000 0.237 223 D C 0.314 176.660 176.300 0.076 0.000 1.141 223 D CA 0.428 54.462 54.000 0.057 0.000 0.875 223 D CB 0.801 41.620 40.800 0.032 0.000 1.192 223 D HN 0.155 nan 8.370 nan 0.000 0.450 224 Q N 1.489 121.367 119.800 0.130 0.000 2.465 224 Q HA 0.095 4.430 4.340 -0.007 0.000 0.361 224 Q C 1.029 177.101 176.000 0.119 0.000 0.957 224 Q CA -0.159 55.726 55.803 0.135 0.000 1.065 224 Q CB 0.355 29.220 28.738 0.212 0.000 1.274 224 Q HN 0.412 nan 8.270 nan 0.000 0.421 225 T N 0.428 115.032 114.554 0.083 0.000 2.635 225 T HA -0.235 4.110 4.350 -0.007 0.000 0.267 225 T C 1.657 176.390 174.700 0.054 0.000 1.040 225 T CA 1.700 63.838 62.100 0.064 0.000 1.156 225 T CB 0.164 69.055 68.868 0.039 0.000 0.863 225 T HN 0.244 nan 8.240 nan 0.000 0.430 226 Q N 0.714 120.540 119.800 0.044 0.000 2.297 226 Q HA -0.046 4.289 4.340 -0.007 0.000 0.204 226 Q C 1.346 177.367 176.000 0.036 0.000 0.962 226 Q CA 1.077 56.900 55.803 0.032 0.000 0.879 226 Q CB -0.053 28.699 28.738 0.023 0.000 0.947 226 Q HN 0.423 nan 8.270 nan 0.000 0.462 227 D N -1.052 119.379 120.400 0.051 0.000 2.369 227 D HA 0.068 4.704 4.640 -0.007 0.000 0.211 227 D C -0.446 175.883 176.300 0.048 0.000 1.077 227 D CA 0.213 54.239 54.000 0.042 0.000 0.842 227 D CB 0.571 41.397 40.800 0.044 0.000 0.947 227 D HN 0.051 nan 8.370 nan 0.000 0.509 228 T N 1.187 115.792 114.554 0.085 0.000 2.771 228 T HA 0.124 4.470 4.350 -0.007 0.000 0.291 228 T C 0.149 174.909 174.700 0.099 0.000 0.954 228 T CA -0.363 61.813 62.100 0.128 0.000 1.045 228 T CB 2.037 71.031 68.868 0.209 0.000 0.917 228 T HN -0.022 nan 8.240 nan 0.000 0.484 229 E N 3.250 123.521 120.200 0.118 0.000 2.194 229 E HA 0.316 4.662 4.350 -0.007 0.000 0.284 229 E C -1.196 175.449 176.600 0.075 0.000 1.035 229 E CA -0.648 55.814 56.400 0.104 0.000 0.836 229 E CB 0.440 30.240 29.700 0.168 0.000 1.070 229 E HN 0.299 nan 8.360 nan 0.000 0.401 230 L N 6.612 127.797 121.223 -0.062 0.000 2.388 230 L HA 0.291 4.627 4.340 -0.007 0.000 0.267 230 L C -0.960 175.724 176.870 -0.310 0.000 0.995 230 L CA -0.642 54.109 54.840 -0.148 0.000 0.864 230 L CB 1.479 43.503 42.059 -0.057 0.000 1.216 230 L HN 0.408 nan 8.230 nan 0.000 0.430 231 V N 4.372 123.909 119.914 -0.627 0.000 2.811 231 V HA 0.174 4.289 4.120 -0.007 0.000 0.302 231 V C 0.479 176.348 176.094 -0.375 0.000 1.063 231 V CA -0.433 61.462 62.300 -0.674 0.000 1.088 231 V CB 1.097 32.097 31.823 -1.372 0.000 0.982 231 V HN 0.688 nan 8.190 nan 0.000 0.485 232 E N 2.768 122.819 120.200 -0.249 0.000 2.384 232 E HA 0.086 4.431 4.350 -0.007 0.000 0.266 232 E C 0.003 176.548 176.600 -0.093 0.000 1.012 232 E CA -0.105 56.212 56.400 -0.137 0.000 0.901 232 E CB 0.399 30.043 29.700 -0.095 0.000 0.967 232 E HN 0.679 nan 8.360 nan 0.000 0.435 233 T N 4.088 118.626 114.554 -0.026 0.000 2.908 233 T HA 0.034 4.379 4.350 -0.007 0.000 0.301 233 T C 0.483 175.249 174.700 0.109 0.000 1.019 233 T CA 0.355 62.501 62.100 0.076 0.000 1.152 233 T CB 0.043 68.964 68.868 0.088 0.000 0.966 233 T HN 0.408 nan 8.240 nan 0.000 0.540 234 R N 3.225 123.829 120.500 0.173 0.000 2.750 234 R HA 0.588 4.924 4.340 -0.007 0.000 0.281 234 R C -3.302 173.113 176.300 0.191 0.000 0.972 234 R CA -2.504 53.694 56.100 0.164 0.000 0.912 234 R CB 1.566 31.914 30.300 0.080 0.000 1.187 234 R HN 0.266 nan 8.270 nan 0.000 0.464 235 P HA 0.130 nan 4.420 nan 0.000 0.285 235 P C -0.055 177.136 177.300 -0.183 0.000 1.259 235 P CA -0.282 62.681 63.100 -0.229 0.000 0.794 235 P CB 1.741 33.342 31.700 -0.165 0.000 0.940 236 A N 3.029 125.686 122.820 -0.273 0.000 2.067 236 A HA 0.280 4.595 4.320 -0.007 0.000 0.217 236 A C 1.657 179.167 177.584 -0.124 0.000 1.156 236 A CA 1.372 53.321 52.037 -0.146 0.000 0.683 236 A CB -1.293 17.623 19.000 -0.140 0.000 0.808 236 A HN 0.704 nan 8.150 nan 0.000 0.455 237 G N -0.104 108.594 108.800 -0.169 0.000 2.176 237 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.232 237 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.232 237 G C 0.108 174.944 174.900 -0.107 0.000 0.986 237 G CA 0.685 45.716 45.100 -0.115 0.000 0.643 237 G HN 0.880 nan 8.290 nan 0.000 0.522 238 D N -0.442 119.882 120.400 -0.128 0.000 2.670 238 D HA 0.337 4.973 4.640 -0.007 0.000 0.255 238 D C 1.211 177.445 176.300 -0.110 0.000 1.286 238 D CA 0.287 54.229 54.000 -0.097 0.000 0.830 238 D CB -0.235 40.522 40.800 -0.072 0.000 1.065 238 D HN 1.077 nan 8.370 nan 0.000 0.486 239 R N -1.183 119.228 120.500 -0.148 0.000 3.415 239 R HA -0.235 4.100 4.340 -0.007 0.000 0.433 239 R C -0.421 175.763 176.300 -0.192 0.000 0.524 239 R CA 1.774 57.797 56.100 -0.128 0.000 1.484 239 R CB -2.891 27.346 30.300 -0.104 0.000 2.053 239 R HN 0.344 nan 8.270 nan 0.000 0.346 240 T N -1.331 113.070 114.554 -0.255 0.000 2.847 240 T HA 0.686 5.031 4.350 -0.007 0.000 0.279 240 T C 0.053 174.325 174.700 -0.714 0.000 0.984 240 T CA -0.439 61.505 62.100 -0.260 0.000 0.988 240 T CB 0.964 69.767 68.868 -0.108 0.000 1.040 240 T HN 0.207 nan 8.240 nan 0.000 0.528 241 F N -0.298 119.372 119.950 -0.467 0.000 2.598 241 F HA 0.590 5.111 4.527 -0.009 0.000 0.327 241 F C 0.436 175.661 175.800 -0.959 0.000 1.057 241 F CA -0.998 56.593 58.000 -0.681 0.000 0.957 241 F CB 2.389 40.952 39.000 -0.730 0.000 1.278 241 F HN 0.564 nan 8.300 nan 0.000 0.484 242 Q N 1.206 120.886 119.800 -0.200 0.000 2.397 242 Q HA 0.614 4.950 4.340 -0.007 0.000 0.275 242 Q C -1.401 174.805 176.000 0.344 0.000 1.090 242 Q CA -1.269 54.623 55.803 0.147 0.000 0.809 242 Q CB 3.749 32.621 28.738 0.222 0.000 1.362 242 Q HN 0.519 nan 8.270 nan 0.000 0.431 243 K N 1.623 122.299 120.400 0.460 0.000 2.568 243 K HA 0.493 4.808 4.320 -0.007 0.000 0.273 243 K C -1.959 174.721 176.600 0.133 0.000 0.951 243 K CA -0.596 55.811 56.287 0.199 0.000 0.854 243 K CB 1.944 34.574 32.500 0.217 0.000 1.424 243 K HN 0.756 nan 8.250 nan 0.000 0.427 244 W N 0.904 122.112 121.300 -0.153 0.000 3.031 244 W HA 0.818 5.472 4.660 -0.009 0.000 0.337 244 W C -1.883 174.520 176.519 -0.193 0.000 1.187 244 W CA -1.118 56.023 57.345 -0.340 0.000 1.166 244 W CB 1.371 30.270 29.460 -0.936 0.000 1.437 244 W HN 0.671 nan 8.180 nan 0.000 0.551 245 A N 1.410 124.416 122.820 0.310 0.000 2.374 245 A HA 0.870 5.186 4.320 -0.007 0.000 0.305 245 A C -1.361 176.596 177.584 0.622 0.000 1.053 245 A CA -0.557 51.702 52.037 0.371 0.000 0.726 245 A CB 1.313 20.438 19.000 0.208 0.000 1.229 245 A HN 1.271 nan 8.150 nan 0.000 0.431 246 A N 1.331 124.459 122.820 0.514 0.000 2.414 246 A HA 0.823 5.139 4.320 -0.007 0.000 0.306 246 A C -0.496 177.072 177.584 -0.027 0.000 1.054 246 A CA -0.318 51.859 52.037 0.233 0.000 0.724 246 A CB 1.428 20.482 19.000 0.089 0.000 1.267 246 A HN 2.095 nan 8.150 nan 0.000 0.418 247 V N -0.177 119.484 119.914 -0.421 0.000 2.735 247 V HA 0.787 4.903 4.120 -0.007 0.000 0.310 247 V C -0.442 175.369 176.094 -0.472 0.000 1.061 247 V CA -0.865 61.160 62.300 -0.459 0.000 0.913 247 V CB 1.342 32.753 31.823 -0.686 0.000 1.005 247 V HN 0.620 nan 8.190 nan 0.000 0.428 248 V N 4.839 124.558 119.914 -0.325 0.000 2.383 248 V HA 0.582 4.697 4.120 -0.007 0.000 0.275 248 V C 0.272 176.162 176.094 -0.341 0.000 1.036 248 V CA -0.084 62.031 62.300 -0.309 0.000 0.889 248 V CB 1.329 33.038 31.823 -0.189 0.000 0.985 248 V HN 1.023 nan 8.190 nan 0.000 0.459 249 V N 4.254 123.911 119.914 -0.428 0.000 2.815 249 V HA 0.772 4.887 4.120 -0.007 0.000 0.314 249 V C -2.792 173.185 176.094 -0.195 0.000 1.064 249 V CA -2.960 59.079 62.300 -0.435 0.000 0.952 249 V CB 1.999 33.297 31.823 -0.875 0.000 1.020 249 V HN 0.634 nan 8.190 nan 0.000 0.439 250 P HA 0.289 nan 4.420 nan 0.000 0.271 250 P C -0.264 177.056 177.300 0.032 0.000 1.216 250 P CA 0.233 63.354 63.100 0.035 0.000 0.776 250 P CB 0.670 32.427 31.700 0.095 0.000 0.881 251 S N 1.645 117.371 115.700 0.043 0.000 2.549 251 S HA 0.373 4.838 4.470 -0.007 0.000 0.279 251 S C 0.963 175.595 174.600 0.053 0.000 1.321 251 S CA 0.022 58.247 58.200 0.042 0.000 1.054 251 S CB 0.067 63.276 63.200 0.016 0.000 0.899 251 S HN 0.590 nan 8.310 nan 0.000 0.497 252 G N 2.136 110.979 108.800 0.071 0.000 4.190 252 G HA2 0.320 4.276 3.960 -0.007 0.000 0.328 252 G HA3 0.320 4.276 3.960 -0.007 0.000 0.328 252 G C 0.047 175.023 174.900 0.127 0.000 1.364 252 G CA -0.522 44.641 45.100 0.105 0.000 1.259 252 G HN 0.751 nan 8.290 nan 0.000 0.525 253 E N 0.649 120.931 120.200 0.136 0.000 2.403 253 E HA 0.033 4.379 4.350 -0.007 0.000 0.188 253 E C 1.274 178.042 176.600 0.280 0.000 1.056 253 E CA -0.095 56.420 56.400 0.192 0.000 0.892 253 E CB 0.545 30.377 29.700 0.220 0.000 1.049 253 E HN 0.502 nan 8.360 nan 0.000 0.465 254 E N 0.701 121.041 120.200 0.233 0.000 2.118 254 E HA -0.207 4.138 4.350 -0.007 0.000 0.195 254 E C 1.595 178.416 176.600 0.367 0.000 0.992 254 E CA 0.961 57.524 56.400 0.271 0.000 0.804 254 E CB 0.091 30.003 29.700 0.354 0.000 0.741 254 E HN 0.125 nan 8.360 nan 0.000 0.458 255 Q N -0.024 119.951 119.800 0.292 0.000 2.488 255 Q HA -0.022 4.314 4.340 -0.007 0.000 0.211 255 Q C 1.421 177.548 176.000 0.211 0.000 0.967 255 Q CA 0.676 56.620 55.803 0.235 0.000 0.926 255 Q CB 0.029 28.857 28.738 0.150 0.000 0.992 255 Q HN 0.277 nan 8.270 nan 0.000 0.506 256 R N -0.919 119.720 120.500 0.231 0.000 2.299 256 R HA 0.044 4.380 4.340 -0.007 0.000 0.197 256 R C -0.107 176.186 176.300 -0.012 0.000 0.971 256 R CA 0.198 56.346 56.100 0.079 0.000 1.030 256 R CB 0.339 30.640 30.300 0.002 0.000 0.932 256 R HN 0.154 nan 8.270 nan 0.000 0.477 257 Y N 0.183 120.582 120.300 0.166 0.000 2.341 257 Y HA 0.233 4.778 4.550 -0.007 0.000 0.337 257 Y C 0.344 176.488 175.900 0.406 0.000 1.014 257 Y CA -0.653 57.600 58.100 0.254 0.000 1.111 257 Y CB 1.964 40.481 38.460 0.097 0.000 1.194 257 Y HN -0.126 nan 8.280 nan 0.000 0.462 258 T N -0.589 114.301 114.554 0.560 0.000 2.886 258 T HA 0.396 4.742 4.350 -0.007 0.000 0.292 258 T C -1.017 173.701 174.700 0.029 0.000 1.012 258 T CA -0.850 61.410 62.100 0.267 0.000 0.982 258 T CB 1.013 69.888 68.868 0.013 0.000 1.018 258 T HN 0.753 nan 8.240 nan 0.000 0.451 259 c N 3.624 121.902 118.600 -0.537 0.000 2.330 259 c HA 0.664 5.229 4.570 -0.007 0.000 0.344 259 c C -0.462 173.242 174.090 -0.642 0.000 1.273 259 c CA -0.190 55.574 56.329 -0.942 0.000 1.879 259 c CB -1.397 40.316 42.510 -1.328 0.000 2.376 259 c HN 1.024 nan 8.230 nan 0.000 0.534 260 H N 2.784 121.688 119.070 -0.276 0.000 2.466 260 H HA 0.616 5.167 4.556 -0.008 0.000 0.338 260 H C -0.555 174.682 175.328 -0.152 0.000 1.091 260 H CA -0.348 55.609 56.048 -0.151 0.000 1.207 260 H CB 1.583 31.293 29.762 -0.086 0.000 1.466 260 H HN 0.498 nan 8.280 nan 0.000 0.493 261 V N 3.875 123.776 119.914 -0.021 0.000 2.443 261 V HA 0.283 4.398 4.120 -0.007 0.000 0.293 261 V C -0.464 175.617 176.094 -0.022 0.000 1.021 261 V CA -0.797 61.468 62.300 -0.058 0.000 0.848 261 V CB 1.359 33.132 31.823 -0.083 0.000 0.998 261 V HN 0.763 nan 8.190 nan 0.000 0.424 262 Q N 3.891 123.672 119.800 -0.031 0.000 2.316 262 Q HA 0.627 4.963 4.340 -0.007 0.000 0.264 262 Q C -1.090 174.913 176.000 0.004 0.000 0.987 262 Q CA -0.573 55.221 55.803 -0.015 0.000 0.852 262 Q CB 2.481 31.202 28.738 -0.029 0.000 1.287 262 Q HN 0.823 nan 8.270 nan 0.000 0.448 263 H N 1.249 120.264 119.070 -0.092 0.000 3.121 263 H HA 0.009 4.560 4.556 -0.008 0.000 0.337 263 H C -0.193 175.114 175.328 -0.035 0.000 1.198 263 H CA -0.146 55.845 56.048 -0.095 0.000 1.274 263 H CB 1.847 31.524 29.762 -0.142 0.000 1.954 263 H HN 0.900 nan 8.280 nan 0.000 0.531 264 E N 2.483 122.393 120.200 -0.484 0.000 2.171 264 E HA -0.125 4.221 4.350 -0.007 0.000 0.197 264 E C 1.475 178.081 176.600 0.010 0.000 0.997 264 E CA 1.509 57.774 56.400 -0.225 0.000 0.810 264 E CB -0.181 29.347 29.700 -0.287 0.000 0.738 264 E HN 0.770 nan 8.360 nan 0.000 0.467 265 G N 0.512 109.467 108.800 0.259 0.000 2.598 265 G HA2 -0.023 3.932 3.960 -0.007 0.000 0.215 265 G HA3 -0.023 3.932 3.960 -0.007 0.000 0.215 265 G C 0.647 175.665 174.900 0.196 0.000 1.131 265 G CA -0.140 45.140 45.100 0.300 0.000 0.785 265 G HN 0.075 nan 8.290 nan 0.000 0.539 266 L N 0.684 122.009 121.223 0.171 0.000 2.349 266 L HA 0.239 4.574 4.340 -0.007 0.000 0.275 266 L C -0.948 175.964 176.870 0.069 0.000 1.115 266 L CA -1.693 53.209 54.840 0.104 0.000 0.820 266 L CB 1.645 43.755 42.059 0.085 0.000 1.135 266 L HN -0.053 nan 8.230 nan 0.000 0.445 267 P HA -0.107 nan 4.420 nan 0.000 0.215 267 P C -0.230 177.090 177.300 0.032 0.000 1.153 267 P CA 1.272 64.396 63.100 0.041 0.000 0.853 267 P CB 0.224 31.946 31.700 0.037 0.000 0.788 268 K N -1.418 119.001 120.400 0.033 0.000 2.498 268 K HA 0.409 4.724 4.320 -0.007 0.000 0.254 268 K C -2.830 173.787 176.600 0.029 0.000 0.933 268 K CA -2.461 53.842 56.287 0.027 0.000 0.806 268 K CB 1.551 34.066 32.500 0.024 0.000 1.301 268 K HN -0.298 nan 8.250 nan 0.000 0.432 269 P HA 0.009 nan 4.420 nan 0.000 0.267 269 P C -1.021 176.297 177.300 0.029 0.000 1.201 269 P CA 0.070 63.187 63.100 0.029 0.000 0.775 269 P CB 0.421 32.140 31.700 0.033 0.000 0.854 270 L N 1.328 122.562 121.223 0.018 0.000 2.325 270 L HA 0.476 4.811 4.340 -0.007 0.000 0.278 270 L C 0.264 177.110 176.870 -0.041 0.000 1.023 270 L CA -0.341 54.495 54.840 -0.006 0.000 0.811 270 L CB 1.630 43.677 42.059 -0.020 0.000 1.249 270 L HN 0.240 nan 8.230 nan 0.000 0.431 271 T N 3.648 118.158 114.554 -0.072 0.000 2.815 271 T HA 0.654 5.000 4.350 -0.007 0.000 0.289 271 T C -0.449 174.160 174.700 -0.153 0.000 1.000 271 T CA -0.391 61.584 62.100 -0.207 0.000 0.958 271 T CB 1.101 69.894 68.868 -0.125 0.000 0.944 271 T HN 0.154 nan 8.240 nan 0.000 0.442 272 L N 3.620 124.721 121.223 -0.203 0.000 2.333 272 L HA 0.771 5.106 4.340 -0.007 0.000 0.269 272 L C 0.288 177.141 176.870 -0.029 0.000 1.010 272 L CA -0.825 53.962 54.840 -0.088 0.000 0.818 272 L CB 1.755 43.772 42.059 -0.069 0.000 1.306 272 L HN 0.623 nan 8.230 nan 0.000 0.430 273 R N 0.035 120.590 120.500 0.091 0.000 2.855 273 R HA 0.451 4.787 4.340 -0.007 0.000 0.266 273 R C -1.594 174.891 176.300 0.309 0.000 1.034 273 R CA -0.918 55.325 56.100 0.237 0.000 0.944 273 R CB 0.836 31.253 30.300 0.194 0.000 1.219 273 R HN 0.476 nan 8.270 nan 0.000 0.474 274 W N 2.202 123.627 121.300 0.208 0.000 2.264 274 W HA 0.114 4.771 4.660 -0.006 0.000 0.331 274 W C -0.838 175.727 176.519 0.076 0.000 1.364 274 W CA 0.070 57.503 57.345 0.147 0.000 1.253 274 W CB 0.582 30.124 29.460 0.137 0.000 1.215 274 W HN 0.616 nan 8.180 nan 0.000 0.561 275 E N 7.402 127.364 120.200 -0.397 0.000 2.256 275 E HA 0.212 4.557 4.350 -0.007 0.000 0.243 275 E C -1.708 174.388 176.600 -0.839 0.000 0.925 275 E CA -1.655 54.445 56.400 -0.500 0.000 0.748 275 E CB 0.475 30.064 29.700 -0.186 0.000 1.206 275 E HN 0.257 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.391 63.100 -1.181 0.000 0.800 276 P CB 0.000 31.128 31.700 -0.953 0.000 0.726