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 3i3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 1.839 122.230 120.400 -0.016 0.000 2.258 2 K HA 0.820 5.139 4.320 -0.001 0.000 0.284 2 K C -0.952 175.634 176.600 -0.023 0.000 1.051 2 K CA -0.124 56.150 56.287 -0.023 0.000 0.923 2 K CB 0.364 32.853 32.500 -0.018 0.000 1.046 2 K HN 0.642 nan 8.250 nan 0.000 0.474 3 I N 3.836 124.386 120.570 -0.033 0.000 2.474 3 I HA 0.183 4.352 4.170 -0.001 0.000 0.294 3 I C 0.111 176.209 176.117 -0.032 0.000 1.005 3 I CA -1.097 60.186 61.300 -0.029 0.000 1.113 3 I CB 1.504 39.480 38.000 -0.040 0.000 1.289 3 I HN 0.619 nan 8.210 nan 0.000 0.436 4 H N 7.254 126.257 119.070 -0.111 0.000 2.764 4 H HA 0.114 4.669 4.556 -0.001 0.000 0.341 4 H C -1.768 173.478 175.328 -0.138 0.000 1.072 4 H CA -0.983 54.981 56.048 -0.140 0.000 1.444 4 H CB 1.794 31.434 29.762 -0.202 0.000 1.458 4 H HN 0.338 nan 8.280 nan 0.000 0.572 5 P HA -0.114 nan 4.420 nan 0.000 0.218 5 P C 1.026 178.281 177.300 -0.075 0.000 1.148 5 P CA 1.454 64.442 63.100 -0.187 0.000 0.822 5 P CB 0.090 31.642 31.700 -0.247 0.000 0.784 6 T N -3.788 110.766 114.554 0.000 0.000 3.272 6 T HA 0.471 4.820 4.350 -0.001 0.000 0.250 6 T C 0.670 175.345 174.700 -0.042 0.000 1.082 6 T CA -0.436 61.653 62.100 -0.019 0.000 0.968 6 T CB -0.631 68.137 68.868 -0.167 0.000 1.015 6 T HN 0.003 nan 8.240 nan 0.000 0.563 7 A N 2.025 124.826 122.820 -0.031 0.000 2.309 7 A HA 0.651 4.970 4.320 -0.001 0.000 0.298 7 A C 0.234 177.808 177.584 -0.018 0.000 1.165 7 A CA -0.877 51.137 52.037 -0.038 0.000 0.821 7 A CB 0.231 19.200 19.000 -0.053 0.000 1.102 7 A HN 0.494 nan 8.150 nan 0.000 0.500 8 I N 4.084 124.650 120.570 -0.007 0.000 2.282 8 I HA 0.259 4.428 4.170 -0.001 0.000 0.290 8 I C -0.510 175.591 176.117 -0.028 0.000 1.090 8 I CA 0.216 61.511 61.300 -0.008 0.000 1.231 8 I CB -0.556 37.448 38.000 0.008 0.000 1.434 8 I HN 0.409 nan 8.210 nan 0.000 0.487 9 I N 4.437 124.986 120.570 -0.035 0.000 2.378 9 I HA 0.226 4.395 4.170 -0.001 0.000 0.291 9 I C 0.661 176.754 176.117 -0.040 0.000 0.992 9 I CA -0.614 60.659 61.300 -0.046 0.000 1.154 9 I CB 1.823 39.791 38.000 -0.053 0.000 1.315 9 I HN 0.434 nan 8.210 nan 0.000 0.448 10 D N 8.660 129.035 120.400 -0.042 0.000 2.488 10 D HA 0.000 4.639 4.640 -0.001 0.000 0.238 10 D C -1.341 174.937 176.300 -0.036 0.000 1.138 10 D CA -0.942 53.036 54.000 -0.036 0.000 0.873 10 D CB 1.547 42.324 40.800 -0.038 0.000 1.183 10 D HN 0.301 nan 8.370 nan 0.000 0.458 11 P HA -0.177 nan 4.420 nan 0.000 0.216 11 P C 0.880 178.162 177.300 -0.031 0.000 1.153 11 P CA 1.391 64.473 63.100 -0.030 0.000 0.858 11 P CB 0.259 31.944 31.700 -0.025 0.000 0.789 12 K N -0.403 119.979 120.400 -0.030 0.000 2.288 12 K HA 0.123 4.442 4.320 -0.001 0.000 0.201 12 K C 1.109 177.689 176.600 -0.033 0.000 1.048 12 K CA 0.168 56.438 56.287 -0.029 0.000 0.956 12 K CB -0.302 32.182 32.500 -0.025 0.000 0.746 12 K HN 0.076 nan 8.250 nan 0.000 0.461 13 A N 2.548 125.344 122.820 -0.039 0.000 2.566 13 A HA -0.078 4.242 4.320 -0.001 0.000 0.245 13 A C -0.482 177.076 177.584 -0.042 0.000 1.056 13 A CA 0.303 52.313 52.037 -0.046 0.000 0.757 13 A CB -0.114 18.851 19.000 -0.058 0.000 0.979 13 A HN 0.239 nan 8.150 nan 0.000 0.508 14 E N 2.835 123.012 120.200 -0.038 0.000 1.932 14 E HA 0.286 4.635 4.350 -0.001 0.000 0.259 14 E C -0.846 175.739 176.600 -0.025 0.000 1.099 14 E CA -0.051 56.331 56.400 -0.030 0.000 0.970 14 E CB 0.221 29.909 29.700 -0.020 0.000 1.143 14 E HN 0.567 nan 8.360 nan 0.000 0.441 15 L N 2.255 123.460 121.223 -0.031 0.000 2.307 15 L HA 0.318 4.657 4.340 -0.001 0.000 0.282 15 L C 0.874 177.745 176.870 0.002 0.000 1.051 15 L CA -0.869 53.961 54.840 -0.017 0.000 0.804 15 L CB 0.706 42.743 42.059 -0.036 0.000 1.197 15 L HN 0.507 nan 8.230 nan 0.000 0.431 16 H N 2.470 121.501 119.070 -0.065 0.000 2.822 16 H HA -0.056 4.499 4.556 -0.001 0.000 0.373 16 H C 0.559 175.849 175.328 -0.064 0.000 1.223 16 H CA 0.316 56.325 56.048 -0.064 0.000 1.436 16 H CB 1.525 31.237 29.762 -0.083 0.000 1.439 16 H HN 0.801 nan 8.280 nan 0.000 0.618 17 E N 0.479 120.465 120.200 -0.358 0.000 2.208 17 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 17 E C 1.801 178.416 176.600 0.024 0.000 0.988 17 E CA 1.274 57.582 56.400 -0.153 0.000 0.828 17 E CB -0.172 29.395 29.700 -0.221 0.000 0.763 17 E HN 0.500 nan 8.360 nan 0.000 0.478 18 S N 0.452 116.300 115.700 0.246 0.000 2.461 18 S HA 0.035 4.504 4.470 -0.001 0.000 0.228 18 S C 1.034 175.651 174.600 0.027 0.000 1.005 18 S CA 0.095 58.369 58.200 0.124 0.000 0.942 18 S CB -0.574 62.676 63.200 0.084 0.000 0.776 18 S HN 0.102 nan 8.310 nan 0.000 0.514 19 V N 2.830 122.764 119.914 0.033 0.000 2.928 19 V HA 0.056 4.175 4.120 -0.001 0.000 0.307 19 V C 0.305 176.384 176.094 -0.024 0.000 1.105 19 V CA 0.456 62.743 62.300 -0.021 0.000 1.223 19 V CB 0.118 31.932 31.823 -0.015 0.000 0.930 19 V HN 0.505 nan 8.190 nan 0.000 0.499 20 E N 2.682 122.864 120.200 -0.031 0.000 2.210 20 E HA 0.615 4.964 4.350 -0.001 0.000 0.266 20 E C -1.514 175.063 176.600 -0.038 0.000 0.883 20 E CA -0.657 55.726 56.400 -0.029 0.000 0.761 20 E CB 2.416 32.102 29.700 -0.023 0.000 1.156 20 E HN 0.406 nan 8.360 nan 0.000 0.412 21 V N 2.256 122.144 119.914 -0.044 0.000 2.483 21 V HA 0.470 4.589 4.120 -0.001 0.000 0.297 21 V C 0.551 176.606 176.094 -0.066 0.000 1.027 21 V CA -0.736 61.526 62.300 -0.064 0.000 0.855 21 V CB 1.659 33.440 31.823 -0.071 0.000 0.995 21 V HN 0.815 nan 8.190 nan 0.000 0.424 22 G N 4.991 113.726 108.800 -0.109 0.000 2.563 22 G HA2 0.554 4.513 3.960 -0.001 0.000 0.283 22 G HA3 0.554 4.513 3.960 -0.001 0.000 0.283 22 G C -2.814 171.899 174.900 -0.311 0.000 1.309 22 G CA -1.533 43.459 45.100 -0.181 0.000 1.022 22 G HN 0.543 nan 8.290 nan 0.000 0.501 23 P HA 0.155 nan 4.420 nan 0.000 0.267 23 P C -0.892 176.021 177.300 -0.645 0.000 1.205 23 P CA 0.406 62.927 63.100 -0.965 0.000 0.765 23 P CB -0.059 30.926 31.700 -1.192 0.000 0.828 24 Y N -0.900 119.266 120.300 -0.225 0.000 4.668 24 Y HA -0.253 4.297 4.550 -0.001 0.000 0.234 24 Y C 0.644 176.479 175.900 -0.108 0.000 1.056 24 Y CA 0.083 58.102 58.100 -0.135 0.000 2.025 24 Y CB -2.541 35.860 38.460 -0.099 0.000 1.613 24 Y HN 0.223 nan 8.280 nan 0.000 0.653 25 S N 0.703 116.364 115.700 -0.064 0.000 2.603 25 S HA 0.650 5.120 4.470 -0.001 0.000 0.268 25 S C 0.250 174.834 174.600 -0.026 0.000 1.317 25 S CA -0.324 57.848 58.200 -0.048 0.000 1.012 25 S CB 1.034 64.173 63.200 -0.101 0.000 0.926 25 S HN 0.263 nan 8.310 nan 0.000 0.539 26 I N 2.587 123.136 120.570 -0.034 0.000 2.439 26 I HA 0.410 4.579 4.170 -0.001 0.000 0.283 26 I C -0.890 175.183 176.117 -0.073 0.000 1.023 26 I CA -0.143 61.136 61.300 -0.036 0.000 1.100 26 I CB 1.056 39.049 38.000 -0.011 0.000 1.238 26 I HN 0.393 nan 8.210 nan 0.000 0.445 27 I N 5.834 126.357 120.570 -0.079 0.000 2.377 27 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 27 I C 0.292 176.363 176.117 -0.076 0.000 0.987 27 I CA -0.543 60.696 61.300 -0.100 0.000 1.185 27 I CB 1.495 39.426 38.000 -0.114 0.000 1.341 27 I HN 0.579 nan 8.210 nan 0.000 0.455 28 E N 3.411 123.563 120.200 -0.080 0.000 2.330 28 E HA 0.447 4.797 4.350 -0.001 0.000 0.256 28 E C 0.253 176.819 176.600 -0.056 0.000 1.146 28 E CA -0.797 55.566 56.400 -0.060 0.000 0.945 28 E CB 0.855 30.520 29.700 -0.057 0.000 1.182 28 E HN 0.710 nan 8.360 nan 0.000 0.480 29 G N 0.453 109.226 108.800 -0.044 0.000 2.572 29 G HA2 0.078 4.037 3.960 -0.001 0.000 0.261 29 G HA3 0.078 4.037 3.960 -0.001 0.000 0.261 29 G C 0.257 175.133 174.900 -0.039 0.000 1.197 29 G CA -0.156 44.921 45.100 -0.038 0.000 0.870 29 G HN 0.613 nan 8.290 nan 0.000 0.548 30 N N -1.493 117.186 118.700 -0.035 0.000 2.780 30 N HA -0.191 4.548 4.740 -0.001 0.000 0.247 30 N C -0.816 174.669 175.510 -0.042 0.000 1.076 30 N CA 0.833 53.864 53.050 -0.031 0.000 0.688 30 N CB -1.146 37.326 38.487 -0.024 0.000 0.957 30 N HN 0.410 nan 8.380 nan 0.000 0.551 31 V N 0.967 120.851 119.914 -0.050 0.000 2.531 31 V HA 0.621 4.740 4.120 -0.001 0.000 0.301 31 V C -0.111 175.949 176.094 -0.056 0.000 1.034 31 V CA -0.364 61.896 62.300 -0.066 0.000 0.865 31 V CB 2.036 33.803 31.823 -0.093 0.000 0.995 31 V HN 0.424 nan 8.190 nan 0.000 0.424 32 S N 5.600 121.270 115.700 -0.050 0.000 2.478 32 S HA 0.825 5.294 4.470 -0.001 0.000 0.312 32 S C -0.833 173.743 174.600 -0.039 0.000 1.094 32 S CA -0.623 57.556 58.200 -0.034 0.000 1.081 32 S CB 1.431 64.621 63.200 -0.015 0.000 1.007 32 S HN 0.505 nan 8.310 nan 0.000 0.475 33 I N 2.647 123.196 120.570 -0.034 0.000 2.439 33 I HA 0.313 4.482 4.170 -0.001 0.000 0.285 33 I C 0.233 176.345 176.117 -0.010 0.000 1.021 33 I CA -0.469 60.810 61.300 -0.034 0.000 1.091 33 I CB 1.847 39.806 38.000 -0.068 0.000 1.242 33 I HN 0.637 nan 8.210 nan 0.000 0.439 34 Q N 3.551 123.334 119.800 -0.027 0.000 2.177 34 Q HA 0.260 4.599 4.340 -0.001 0.000 0.183 34 Q C 0.038 175.901 176.000 -0.229 0.000 1.040 34 Q CA -0.732 55.028 55.803 -0.071 0.000 1.089 34 Q CB 0.848 29.546 28.738 -0.065 0.000 1.130 34 Q HN 0.542 nan 8.270 nan 0.000 0.575 35 E N -0.517 119.387 120.200 -0.494 0.000 2.376 35 E HA 0.133 4.482 4.350 -0.001 0.000 0.266 35 E C 0.125 176.177 176.600 -0.913 0.000 1.009 35 E CA 0.752 56.619 56.400 -0.889 0.000 0.902 35 E CB -0.014 29.016 29.700 -1.117 0.000 0.972 35 E HN 0.748 nan 8.360 nan 0.000 0.439 36 G N 3.480 111.808 108.800 -0.787 0.000 2.199 36 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 36 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 36 G C 0.339 174.946 174.900 -0.487 0.000 0.982 36 G CA 0.290 44.823 45.100 -0.945 0.000 0.632 36 G HN 0.617 nan 8.290 nan 0.000 0.529 37 T N 1.589 115.955 114.554 -0.314 0.000 2.799 37 T HA 0.485 4.834 4.350 -0.001 0.000 0.296 37 T C 0.663 175.356 174.700 -0.011 0.000 0.947 37 T CA 0.403 62.455 62.100 -0.080 0.000 1.141 37 T CB 0.616 69.498 68.868 0.024 0.000 0.891 37 T HN 0.329 nan 8.240 nan 0.000 0.533 38 I N 4.866 125.459 120.570 0.038 0.000 2.321 38 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 38 I C -0.059 176.120 176.117 0.103 0.000 0.998 38 I CA -0.617 60.704 61.300 0.034 0.000 1.227 38 I CB 1.228 39.229 38.000 0.001 0.000 1.368 38 I HN 0.455 nan 8.210 nan 0.000 0.466 39 I N 6.351 126.954 120.570 0.055 0.000 2.377 39 I HA 0.280 4.449 4.170 -0.001 0.000 0.293 39 I C 0.591 176.688 176.117 -0.034 0.000 0.987 39 I CA -0.324 61.003 61.300 0.045 0.000 1.185 39 I CB 1.432 39.398 38.000 -0.057 0.000 1.341 39 I HN 0.648 nan 8.210 nan 0.000 0.455 40 E N 3.300 123.472 120.200 -0.046 0.000 4.145 40 E HA 0.383 4.732 4.350 -0.001 0.000 0.483 40 E C 0.366 176.891 176.600 -0.125 0.000 0.739 40 E CA -0.654 55.688 56.400 -0.097 0.000 2.968 40 E CB 0.246 29.880 29.700 -0.111 0.000 2.129 40 E HN 0.679 nan 8.360 nan 0.000 0.614 41 G N -1.434 107.278 108.800 -0.146 0.000 2.451 41 G HA2 0.251 4.210 3.960 -0.001 0.000 0.303 41 G HA3 0.251 4.210 3.960 -0.001 0.000 0.303 41 G C -0.915 173.882 174.900 -0.172 0.000 1.166 41 G CA -0.267 44.665 45.100 -0.280 0.000 0.884 41 G HN 0.752 nan 8.290 nan 0.000 0.514 42 H N -2.616 116.473 119.070 0.031 0.000 2.884 42 H HA -0.199 4.356 4.556 -0.001 0.000 0.289 42 H C 0.430 175.760 175.328 0.003 0.000 1.142 42 H CA 0.415 56.492 56.048 0.047 0.000 1.158 42 H CB -2.018 27.790 29.762 0.076 0.000 1.325 42 H HN 0.300 nan 8.280 nan 0.000 0.366 43 V N 0.751 120.678 119.914 0.020 0.000 2.583 43 V HA 0.126 4.245 4.120 -0.001 0.000 0.287 43 V C 0.802 176.859 176.094 -0.061 0.000 1.051 43 V CA -0.199 62.084 62.300 -0.028 0.000 1.010 43 V CB 1.688 33.466 31.823 -0.074 0.000 0.988 43 V HN 0.268 nan 8.190 nan 0.000 0.478 44 K N 5.058 125.413 120.400 -0.074 0.000 2.307 44 K HA 0.523 4.842 4.320 -0.001 0.000 0.263 44 K C -1.290 175.205 176.600 -0.176 0.000 0.973 44 K CA -0.664 55.565 56.287 -0.097 0.000 0.846 44 K CB 1.034 33.503 32.500 -0.051 0.000 1.100 44 K HN 0.505 nan 8.250 nan 0.000 0.438 45 I N 5.013 125.458 120.570 -0.208 0.000 2.354 45 I HA 0.207 4.377 4.170 -0.001 0.000 0.286 45 I C 0.177 176.190 176.117 -0.173 0.000 1.007 45 I CA -0.699 60.447 61.300 -0.258 0.000 1.167 45 I CB 0.631 38.428 38.000 -0.339 0.000 1.320 45 I HN 0.643 nan 8.210 nan 0.000 0.458 46 C N 4.287 123.496 119.300 -0.152 0.000 2.422 46 C HA 0.640 5.099 4.460 -0.001 0.000 0.364 46 C C 1.253 176.187 174.990 -0.093 0.000 1.251 46 C CA -0.531 58.422 59.018 -0.107 0.000 2.441 46 C CB 1.253 28.934 27.740 -0.098 0.000 2.393 46 C HN 0.858 nan 8.230 nan 0.000 0.606 47 A N 1.027 123.808 122.820 -0.065 0.000 2.540 47 A HA 0.441 4.760 4.320 -0.001 0.000 0.239 47 A C 1.314 178.873 177.584 -0.041 0.000 1.061 47 A CA 0.855 52.863 52.037 -0.048 0.000 0.758 47 A CB -0.768 18.214 19.000 -0.030 0.000 0.991 47 A HN 2.277 nan 8.150 nan 0.000 0.502 48 G N 1.376 110.153 108.800 -0.038 0.000 2.179 48 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.220 48 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.220 48 G C 0.329 175.203 174.900 -0.043 0.000 0.990 48 G CA 0.191 45.274 45.100 -0.029 0.000 0.646 48 G HN 1.238 nan 8.290 nan 0.000 0.517 49 S N 1.336 116.997 115.700 -0.066 0.000 2.465 49 S HA 0.494 4.963 4.470 -0.001 0.000 0.279 49 S C -0.078 174.484 174.600 -0.064 0.000 1.201 49 S CA -0.228 57.923 58.200 -0.082 0.000 1.053 49 S CB 1.143 64.261 63.200 -0.137 0.000 0.953 49 S HN 0.439 nan 8.310 nan 0.000 0.488 50 E N 2.994 123.172 120.200 -0.037 0.000 2.121 50 E HA 0.348 4.697 4.350 -0.001 0.000 0.255 50 E C -0.893 175.711 176.600 0.006 0.000 0.906 50 E CA -0.189 56.202 56.400 -0.016 0.000 0.745 50 E CB 0.880 30.580 29.700 -0.000 0.000 1.155 50 E HN 0.491 nan 8.360 nan 0.000 0.424 51 I N 2.170 122.741 120.570 0.003 0.000 2.359 51 I HA 0.289 4.459 4.170 -0.001 0.000 0.294 51 I C 1.058 177.209 176.117 0.055 0.000 0.987 51 I CA -0.423 60.911 61.300 0.057 0.000 1.225 51 I CB 1.553 39.584 38.000 0.051 0.000 1.366 51 I HN 0.518 nan 8.210 nan 0.000 0.466 52 G N 5.266 114.115 108.800 0.081 0.000 2.624 52 G HA2 0.323 4.282 3.960 -0.001 0.000 0.217 52 G HA3 0.323 4.282 3.960 -0.001 0.000 0.217 52 G C -0.350 174.555 174.900 0.009 0.000 1.506 52 G CA -0.489 44.641 45.100 0.050 0.000 1.072 52 G HN 0.492 nan 8.290 nan 0.000 0.568 53 K N -1.067 119.332 120.400 -0.003 0.000 2.130 53 K HA 0.443 4.763 4.320 -0.001 0.000 0.268 53 K C -0.727 175.823 176.600 -0.085 0.000 0.983 53 K CA -0.556 55.671 56.287 -0.100 0.000 0.893 53 K CB 1.073 33.583 32.500 0.015 0.000 1.066 53 K HN 0.283 nan 8.250 nan 0.000 0.450 54 F N -0.225 119.587 119.950 -0.230 0.000 3.084 54 F HA -0.310 4.216 4.527 -0.001 0.000 0.286 54 F C 0.150 175.803 175.800 -0.245 0.000 0.855 54 F CA 0.228 58.034 58.000 -0.323 0.000 1.091 54 F CB -1.697 36.889 39.000 -0.690 0.000 1.177 54 F HN 0.585 nan 8.300 nan 0.000 0.542 55 N N 1.009 119.699 118.700 -0.017 0.000 2.445 55 N HA 0.522 5.261 4.740 -0.001 0.000 0.264 55 N C 0.139 175.620 175.510 -0.048 0.000 1.227 55 N CA -0.401 52.633 53.050 -0.027 0.000 0.963 55 N CB 1.107 39.596 38.487 0.002 0.000 1.188 55 N HN 0.356 nan 8.380 nan 0.000 0.491 56 R N 0.623 121.030 120.500 -0.154 0.000 2.628 56 R HA 0.408 4.747 4.340 -0.001 0.000 0.288 56 R C -1.588 174.603 176.300 -0.183 0.000 0.980 56 R CA -0.484 55.572 56.100 -0.072 0.000 0.891 56 R CB 0.801 31.108 30.300 0.011 0.000 1.188 56 R HN 0.385 nan 8.270 nan 0.000 0.450 57 F N 3.512 123.521 119.950 0.099 0.000 2.430 57 F HA 0.342 4.868 4.527 -0.001 0.000 0.362 57 F C 0.063 175.885 175.800 0.038 0.000 1.103 57 F CA -0.748 57.309 58.000 0.096 0.000 1.045 57 F CB 1.066 40.026 39.000 -0.067 0.000 1.276 57 F HN 0.523 nan 8.300 nan 0.000 0.444 58 H N 0.077 119.210 119.070 0.106 0.000 2.660 58 H HA 0.112 4.667 4.556 -0.001 0.000 0.374 58 H C 0.116 175.428 175.328 -0.027 0.000 1.291 58 H CA -0.193 55.871 56.048 0.027 0.000 1.437 58 H CB 0.496 30.256 29.762 -0.002 0.000 1.509 58 H HN 0.575 nan 8.280 nan 0.000 0.614 59 Q N 0.623 120.446 119.800 0.038 0.000 2.308 59 Q HA 0.033 4.372 4.340 -0.001 0.000 0.313 59 Q C 0.882 176.680 176.000 -0.337 0.000 1.075 59 Q CA 1.046 56.806 55.803 -0.071 0.000 0.995 59 Q CB -0.294 28.435 28.738 -0.015 0.000 1.107 59 Q HN 0.931 nan 8.270 nan 0.000 0.380 60 G N 2.146 110.839 108.800 -0.178 0.000 2.176 60 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.253 60 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.253 60 G C 0.268 175.144 174.900 -0.040 0.000 0.979 60 G CA -0.003 44.983 45.100 -0.191 0.000 0.641 60 G HN 1.221 nan 8.290 nan 0.000 0.530 61 A N -0.457 122.342 122.820 -0.034 0.000 2.531 61 A HA 0.549 4.868 4.320 -0.001 0.000 0.236 61 A C 0.333 177.940 177.584 0.038 0.000 1.062 61 A CA 0.948 53.025 52.037 0.067 0.000 0.760 61 A CB 0.903 19.998 19.000 0.159 0.000 0.995 61 A HN 1.252 nan 8.150 nan 0.000 0.501 62 V N 4.798 124.735 119.914 0.039 0.000 2.443 62 V HA 0.355 4.474 4.120 -0.001 0.000 0.293 62 V C -0.807 175.247 176.094 -0.066 0.000 1.021 62 V CA -0.477 61.813 62.300 -0.015 0.000 0.848 62 V CB 1.397 33.234 31.823 0.023 0.000 0.998 62 V HN 0.716 nan 8.190 nan 0.000 0.424 63 I N 4.171 124.652 120.570 -0.148 0.000 2.406 63 I HA 0.534 4.703 4.170 -0.001 0.000 0.290 63 I C 1.073 177.083 176.117 -0.177 0.000 0.999 63 I CA -0.094 61.087 61.300 -0.198 0.000 1.124 63 I CB 0.984 38.778 38.000 -0.343 0.000 1.289 63 I HN 0.846 nan 8.210 nan 0.000 0.441 64 G N 4.900 113.612 108.800 -0.148 0.000 2.176 64 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.252 64 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.252 64 G C 0.215 175.024 174.900 -0.151 0.000 1.024 64 G CA 0.285 45.306 45.100 -0.131 0.000 0.755 64 G HN 0.758 nan 8.290 nan 0.000 0.507 65 V N -2.330 117.451 119.914 -0.221 0.000 3.376 65 V HA 0.644 4.763 4.120 -0.001 0.000 0.303 65 V C 1.457 177.363 176.094 -0.314 0.000 1.100 65 V CA -0.988 61.141 62.300 -0.284 0.000 1.126 65 V CB 0.580 32.182 31.823 -0.367 0.000 1.085 65 V HN 0.277 nan 8.190 nan 0.000 0.480 66 M N 1.971 121.448 119.600 -0.206 0.000 2.251 66 M HA 0.232 4.711 4.480 -0.001 0.000 0.343 66 M C -2.111 174.140 176.300 -0.081 0.000 1.245 66 M CA -1.479 53.769 55.300 -0.087 0.000 1.061 66 M CB -0.790 31.832 32.600 0.038 0.000 1.723 66 M HN 0.523 nan 8.290 nan 0.000 0.449 67 P HA -0.030 nan 4.420 nan 0.000 0.264 67 P C -0.566 176.834 177.300 0.166 0.000 1.183 67 P CA 0.341 63.442 63.100 0.002 0.000 0.763 67 P CB 0.209 31.561 31.700 -0.580 0.000 0.807 68 Q N 1.926 121.923 119.800 0.329 0.000 3.184 68 Q HA 0.099 4.438 4.340 -0.001 0.000 0.288 68 Q C -0.334 175.769 176.000 0.172 0.000 1.412 68 Q CA 0.312 56.240 55.803 0.208 0.000 0.991 68 Q CB -0.242 28.583 28.738 0.146 0.000 1.688 68 Q HN 0.329 nan 8.270 nan 0.000 0.554 69 D N 0.901 121.364 120.400 0.105 0.000 2.542 69 D HA 0.114 4.753 4.640 -0.001 0.000 0.252 69 D C 0.094 176.455 176.300 0.103 0.000 1.222 69 D CA -0.516 53.522 54.000 0.063 0.000 0.895 69 D CB 1.402 42.108 40.800 -0.157 0.000 1.207 69 D HN 0.181 nan 8.370 nan 0.000 0.558 70 L N 2.802 124.077 121.223 0.087 0.000 2.362 70 L HA 0.160 4.499 4.340 -0.001 0.000 0.219 70 L C 2.315 179.227 176.870 0.071 0.000 1.134 70 L CA 1.342 56.227 54.840 0.075 0.000 0.807 70 L CB 0.195 42.286 42.059 0.054 0.000 0.927 70 L HN 0.597 nan 8.230 nan 0.000 0.447 71 G N -1.903 106.946 108.800 0.082 0.000 3.042 71 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.212 71 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.212 71 G C 0.250 175.206 174.900 0.092 0.000 1.166 71 G CA -0.313 44.829 45.100 0.069 0.000 0.767 71 G HN 0.136 nan 8.290 nan 0.000 0.546 72 F N 1.554 121.482 119.950 -0.037 0.000 2.412 72 F HA 0.496 5.022 4.527 -0.001 0.000 0.348 72 F C -0.063 175.718 175.800 -0.032 0.000 1.102 72 F CA -1.896 56.074 58.000 -0.050 0.000 1.196 72 F CB 1.013 39.960 39.000 -0.088 0.000 1.144 72 F HN -0.066 nan 8.300 nan 0.000 0.541 73 N N 4.866 122.974 118.700 -0.986 0.000 2.415 73 N HA 0.098 4.837 4.740 -0.001 0.000 0.246 73 N C 0.432 175.274 175.510 -1.113 0.000 1.078 73 N CA 0.110 52.691 53.050 -0.783 0.000 0.942 73 N CB 0.698 38.900 38.487 -0.474 0.000 1.140 73 N HN 0.735 nan 8.380 nan 0.000 0.501 74 Q N 1.730 121.186 119.800 -0.573 0.000 2.364 74 Q HA -0.164 4.176 4.340 -0.001 0.000 0.207 74 Q C 1.036 176.931 176.000 -0.176 0.000 0.970 74 Q CA 0.780 56.413 55.803 -0.284 0.000 0.888 74 Q CB 0.148 28.849 28.738 -0.062 0.000 0.951 74 Q HN 0.787 nan 8.270 nan 0.000 0.469 75 Q N 0.122 119.799 119.800 -0.204 0.000 2.472 75 Q HA 0.045 4.384 4.340 -0.001 0.000 0.208 75 Q C 0.406 176.345 176.000 -0.101 0.000 0.958 75 Q CA 0.110 55.842 55.803 -0.119 0.000 0.932 75 Q CB -0.068 28.610 28.738 -0.100 0.000 1.007 75 Q HN 0.286 nan 8.270 nan 0.000 0.508 76 L N 1.473 122.601 121.223 -0.158 0.000 2.439 76 L HA 0.139 4.478 4.340 -0.001 0.000 0.269 76 L C -0.228 176.675 176.870 0.055 0.000 1.179 76 L CA -0.650 54.157 54.840 -0.054 0.000 0.828 76 L CB 0.548 42.569 42.059 -0.063 0.000 1.106 76 L HN 0.174 nan 8.230 nan 0.000 0.467 77 L N 2.962 124.216 121.223 0.053 0.000 2.288 77 L HA 0.276 4.615 4.340 -0.001 0.000 0.283 77 L C 0.351 177.264 176.870 0.073 0.000 1.072 77 L CA 0.216 55.089 54.840 0.055 0.000 0.862 77 L CB 0.760 42.834 42.059 0.025 0.000 1.245 77 L HN 0.663 nan 8.230 nan 0.000 0.432 78 T N -0.380 114.232 114.554 0.097 0.000 2.932 78 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 78 T C -0.270 174.441 174.700 0.019 0.000 1.039 78 T CA -1.137 61.005 62.100 0.070 0.000 1.024 78 T CB 2.184 71.110 68.868 0.096 0.000 1.090 78 T HN 0.104 nan 8.240 nan 0.000 0.496 79 K N 1.002 121.402 120.400 -0.001 0.000 2.221 79 K HA 0.643 4.963 4.320 -0.001 0.000 0.243 79 K C -0.815 175.766 176.600 -0.032 0.000 0.968 79 K CA -0.833 55.446 56.287 -0.015 0.000 0.846 79 K CB 2.078 34.576 32.500 -0.004 0.000 1.141 79 K HN 0.756 nan 8.250 nan 0.000 0.434 80 T N 0.821 115.353 114.554 -0.037 0.000 2.864 80 T HA 0.276 4.625 4.350 -0.001 0.000 0.299 80 T C -0.494 174.194 174.700 -0.019 0.000 1.011 80 T CA -0.615 61.462 62.100 -0.040 0.000 0.975 80 T CB 1.083 69.911 68.868 -0.066 0.000 0.962 80 T HN 0.157 nan 8.240 nan 0.000 0.448 81 V N 5.459 125.374 119.914 0.002 0.000 2.350 81 V HA 0.521 4.640 4.120 -0.001 0.000 0.276 81 V C -0.168 175.960 176.094 0.056 0.000 1.028 81 V CA -0.619 61.696 62.300 0.025 0.000 0.860 81 V CB 0.854 32.693 31.823 0.026 0.000 0.990 81 V HN 0.803 nan 8.190 nan 0.000 0.453 82 I N 3.759 124.378 120.570 0.081 0.000 2.498 82 I HA 0.581 4.750 4.170 -0.001 0.000 0.290 82 I C 1.017 177.217 176.117 0.139 0.000 1.032 82 I CA -0.224 61.165 61.300 0.149 0.000 1.073 82 I CB 2.112 40.236 38.000 0.208 0.000 1.251 82 I HN 0.689 nan 8.210 nan 0.000 0.426 83 G N 4.451 113.337 108.800 0.144 0.000 2.873 83 G HA2 0.195 4.155 3.960 -0.001 0.000 0.170 83 G HA3 0.195 4.155 3.960 -0.001 0.000 0.170 83 G C -0.551 174.427 174.900 0.130 0.000 1.608 83 G CA -0.168 45.004 45.100 0.119 0.000 1.084 83 G HN 0.526 nan 8.290 nan 0.000 0.563 84 D N -1.328 119.154 120.400 0.136 0.000 2.228 84 D HA 0.428 5.067 4.640 -0.001 0.000 0.247 84 D C -0.194 176.223 176.300 0.196 0.000 0.995 84 D CA -0.410 53.682 54.000 0.153 0.000 0.903 84 D CB 1.175 42.116 40.800 0.236 0.000 1.205 84 D HN 0.580 nan 8.370 nan 0.000 0.459 85 H N -1.027 118.112 119.070 0.115 0.000 2.992 85 H HA -0.148 4.408 4.556 -0.001 0.000 0.266 85 H C -0.259 175.069 175.328 -0.001 0.000 1.200 85 H CA 0.556 56.645 56.048 0.069 0.000 1.135 85 H CB -1.163 28.618 29.762 0.030 0.000 1.282 85 H HN 0.258 nan 8.280 nan 0.000 0.351 86 N N 0.725 119.458 118.700 0.055 0.000 2.524 86 N HA 0.409 5.148 4.740 -0.001 0.000 0.283 86 N C 0.202 175.582 175.510 -0.216 0.000 1.142 86 N CA -0.065 52.931 53.050 -0.090 0.000 0.984 86 N CB 1.399 39.876 38.487 -0.016 0.000 1.155 86 N HN 0.229 nan 8.380 nan 0.000 0.467 87 I N 1.929 122.238 120.570 -0.434 0.000 2.436 87 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 87 I C -0.960 174.776 176.117 -0.635 0.000 1.010 87 I CA -0.628 60.386 61.300 -0.477 0.000 1.098 87 I CB 0.917 38.545 38.000 -0.620 0.000 1.266 87 I HN 0.231 nan 8.210 nan 0.000 0.434 88 F N 5.582 125.374 119.950 -0.263 0.000 2.375 88 F HA 0.496 5.022 4.527 -0.001 0.000 0.361 88 F C 0.609 176.352 175.800 -0.096 0.000 1.117 88 F CA -0.780 57.146 58.000 -0.123 0.000 1.037 88 F CB 0.754 39.660 39.000 -0.157 0.000 1.192 88 F HN 0.312 nan 8.300 nan 0.000 0.452 89 R N 0.813 121.284 120.500 -0.049 0.000 2.574 89 R HA 0.269 4.608 4.340 -0.001 0.000 0.266 89 R C -0.144 176.155 176.300 -0.002 0.000 1.157 89 R CA -0.963 55.035 56.100 -0.169 0.000 1.187 89 R CB 0.364 30.543 30.300 -0.202 0.000 1.179 89 R HN 0.501 nan 8.270 nan 0.000 0.600 90 E N 0.735 120.918 120.200 -0.028 0.000 2.558 90 E HA -0.096 4.253 4.350 -0.001 0.000 0.255 90 E C -0.443 176.133 176.600 -0.040 0.000 0.968 90 E CA 0.854 57.186 56.400 -0.114 0.000 0.939 90 E CB -0.367 29.283 29.700 -0.083 0.000 0.921 90 E HN 0.430 nan 8.360 nan 0.000 0.477 91 Y N -0.488 119.874 120.300 0.103 0.000 4.604 91 Y HA -0.339 4.211 4.550 -0.001 0.000 0.230 91 Y C 0.555 176.494 175.900 0.066 0.000 1.066 91 Y CA 0.494 58.638 58.100 0.074 0.000 1.990 91 Y CB -2.282 36.209 38.460 0.053 0.000 1.619 91 Y HN 0.461 nan 8.280 nan 0.000 0.649 92 S N 1.523 117.320 115.700 0.161 0.000 2.572 92 S HA 0.434 4.903 4.470 -0.001 0.000 0.279 92 S C 0.052 174.753 174.600 0.169 0.000 1.341 92 S CA -0.096 58.199 58.200 0.159 0.000 1.043 92 S CB 1.241 64.551 63.200 0.182 0.000 0.887 92 S HN 0.473 nan 8.310 nan 0.000 0.516 93 N N 1.206 120.014 118.700 0.180 0.000 2.430 93 N HA 0.523 5.262 4.740 -0.001 0.000 0.290 93 N C -1.349 174.303 175.510 0.236 0.000 1.063 93 N CA -0.855 52.324 53.050 0.215 0.000 0.883 93 N CB 1.097 39.750 38.487 0.278 0.000 1.465 93 N HN 0.465 nan 8.380 nan 0.000 0.493 94 I N 1.824 122.474 120.570 0.135 0.000 2.406 94 I HA 0.302 4.471 4.170 -0.001 0.000 0.290 94 I C -0.067 176.116 176.117 0.109 0.000 0.999 94 I CA -0.453 60.874 61.300 0.045 0.000 1.124 94 I CB 0.950 38.897 38.000 -0.089 0.000 1.289 94 I HN 0.653 nan 8.210 nan 0.000 0.441 95 H N 4.837 123.841 119.070 -0.110 0.000 2.499 95 H HA 0.338 4.893 4.556 -0.001 0.000 0.340 95 H C -0.022 175.238 175.328 -0.113 0.000 1.148 95 H CA -0.882 55.120 56.048 -0.077 0.000 1.215 95 H CB 2.868 32.613 29.762 -0.028 0.000 1.529 95 H HN 0.510 nan 8.280 nan 0.000 0.510 96 K N 1.346 121.720 120.400 -0.043 0.000 2.118 96 K HA 0.339 4.658 4.320 -0.001 0.000 0.240 96 K C 0.537 177.061 176.600 -0.127 0.000 1.035 96 K CA -0.671 55.564 56.287 -0.086 0.000 0.899 96 K CB 0.467 32.910 32.500 -0.095 0.000 1.085 96 K HN 0.555 nan 8.250 nan 0.000 0.498 97 G N -0.596 108.128 108.800 -0.127 0.000 2.684 97 G HA2 0.128 4.087 3.960 -0.001 0.000 0.255 97 G HA3 0.128 4.087 3.960 -0.001 0.000 0.255 97 G C 0.568 175.295 174.900 -0.289 0.000 1.219 97 G CA -0.128 44.884 45.100 -0.147 0.000 0.901 97 G HN 0.754 nan 8.290 nan 0.000 0.548 98 T N -3.020 111.389 114.554 -0.242 0.000 3.054 98 T HA 0.355 4.704 4.350 -0.001 0.000 0.255 98 T C 0.596 175.391 174.700 0.159 0.000 1.035 98 T CA 0.132 62.068 62.100 -0.273 0.000 0.941 98 T CB 0.186 68.879 68.868 -0.291 0.000 1.026 98 T HN 0.369 nan 8.240 nan 0.000 0.533 99 K N 0.455 120.918 120.400 0.105 0.000 2.469 99 K HA 0.447 4.766 4.320 -0.001 0.000 0.254 99 K C -0.035 176.621 176.600 0.092 0.000 0.939 99 K CA -0.664 55.700 56.287 0.129 0.000 0.812 99 K CB 2.386 34.953 32.500 0.111 0.000 1.301 99 K HN -0.204 nan 8.250 nan 0.000 0.433 100 E N 0.903 121.155 120.200 0.086 0.000 2.097 100 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 100 E C 0.795 177.424 176.600 0.049 0.000 1.000 100 E CA 2.042 58.479 56.400 0.061 0.000 0.804 100 E CB 0.043 29.773 29.700 0.050 0.000 0.740 100 E HN 0.570 nan 8.360 nan 0.000 0.454 101 D N -0.906 119.526 120.400 0.052 0.000 2.349 101 D HA -0.012 4.627 4.640 -0.001 0.000 0.214 101 D C -0.140 176.191 176.300 0.051 0.000 1.063 101 D CA 0.085 54.114 54.000 0.048 0.000 0.847 101 D CB 0.089 40.918 40.800 0.049 0.000 0.933 101 D HN 0.038 nan 8.370 nan 0.000 0.513 102 S N 0.777 116.508 115.700 0.052 0.000 2.406 102 S HA 0.468 4.937 4.470 -0.001 0.000 0.224 102 S C -2.804 171.801 174.600 0.008 0.000 1.426 102 S CA -1.152 57.074 58.200 0.043 0.000 1.179 102 S CB 1.851 65.095 63.200 0.074 0.000 1.042 102 S HN -0.117 nan 8.310 nan 0.000 0.479 103 P HA 0.264 nan 4.420 nan 0.000 0.274 103 P C -0.412 176.863 177.300 -0.042 0.000 1.256 103 P CA -0.229 62.861 63.100 -0.018 0.000 0.795 103 P CB 0.429 32.127 31.700 -0.003 0.000 1.038 104 T N 0.488 115.009 114.554 -0.056 0.000 2.780 104 T HA 0.303 4.652 4.350 -0.001 0.000 0.294 104 T C -0.046 174.635 174.700 -0.031 0.000 0.949 104 T CA -0.137 61.922 62.100 -0.067 0.000 1.074 104 T CB 0.035 68.854 68.868 -0.081 0.000 0.910 104 T HN 0.077 nan 8.240 nan 0.000 0.501 105 V N 5.718 125.621 119.914 -0.019 0.000 2.378 105 V HA 0.495 4.614 4.120 -0.001 0.000 0.288 105 V C -0.179 175.940 176.094 0.042 0.000 1.016 105 V CA -0.762 61.548 62.300 0.017 0.000 0.840 105 V CB 1.251 33.086 31.823 0.021 0.000 0.994 105 V HN 0.790 nan 8.190 nan 0.000 0.431 106 I N 3.680 124.297 120.570 0.079 0.000 2.406 106 I HA 0.590 4.759 4.170 -0.001 0.000 0.290 106 I C 1.134 177.324 176.117 0.122 0.000 0.999 106 I CA -0.152 61.230 61.300 0.137 0.000 1.124 106 I CB 2.003 40.139 38.000 0.226 0.000 1.289 106 I HN 0.702 nan 8.210 nan 0.000 0.441 107 G N 5.400 114.254 108.800 0.091 0.000 3.048 107 G HA2 0.157 4.116 3.960 -0.001 0.000 0.151 107 G HA3 0.157 4.116 3.960 -0.001 0.000 0.151 107 G C -0.035 174.906 174.900 0.069 0.000 1.803 107 G CA -0.194 44.943 45.100 0.063 0.000 1.047 107 G HN 0.561 nan 8.290 nan 0.000 0.513 108 N N -0.399 118.316 118.700 0.025 0.000 2.384 108 N HA 0.360 5.099 4.740 -0.001 0.000 0.301 108 N C -0.453 175.034 175.510 -0.038 0.000 1.133 108 N CA -0.643 52.426 53.050 0.032 0.000 0.853 108 N CB 1.739 40.252 38.487 0.042 0.000 1.241 108 N HN 0.487 nan 8.380 nan 0.000 0.502 109 K N -0.529 119.867 120.400 -0.006 0.000 3.069 109 K HA -0.162 4.157 4.320 -0.001 0.000 0.267 109 K C -0.678 175.825 176.600 -0.161 0.000 1.082 109 K CA 0.565 56.813 56.287 -0.065 0.000 0.782 109 K CB -1.108 31.325 32.500 -0.112 0.000 1.230 109 K HN 0.561 nan 8.250 nan 0.000 0.488 110 N N 0.222 118.803 118.700 -0.197 0.000 2.495 110 N HA 0.293 5.032 4.740 -0.001 0.000 0.280 110 N C -0.987 174.217 175.510 -0.510 0.000 1.168 110 N CA -0.216 52.594 53.050 -0.399 0.000 0.978 110 N CB 0.879 39.075 38.487 -0.483 0.000 1.191 110 N HN 0.073 nan 8.380 nan 0.000 0.497 111 Y N 1.039 120.854 120.300 -0.809 0.000 2.329 111 Y HA 0.390 4.939 4.550 -0.001 0.000 0.328 111 Y C -1.478 173.954 175.900 -0.779 0.000 0.992 111 Y CA -0.954 56.781 58.100 -0.608 0.000 1.151 111 Y CB 0.549 38.821 38.460 -0.312 0.000 1.150 111 Y HN 0.342 nan 8.280 nan 0.000 0.450 112 F N 6.363 126.123 119.950 -0.316 0.000 2.347 112 F HA 0.465 4.991 4.527 -0.001 0.000 0.366 112 F C 0.193 175.936 175.800 -0.096 0.000 1.107 112 F CA -0.695 57.200 58.000 -0.176 0.000 1.058 112 F CB 0.807 39.651 39.000 -0.261 0.000 1.236 112 F HN 0.293 nan 8.300 nan 0.000 0.456 113 M N 1.652 121.360 119.600 0.179 0.000 2.157 113 M HA 0.265 4.744 4.480 -0.001 0.000 0.304 113 M C 1.136 177.417 176.300 -0.032 0.000 1.171 113 M CA -0.230 55.163 55.300 0.155 0.000 1.157 113 M CB 0.362 33.085 32.600 0.205 0.000 1.403 113 M HN 0.754 nan 8.290 nan 0.000 0.473 114 G N 0.597 109.317 108.800 -0.134 0.000 2.368 114 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.233 114 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.233 114 G C 0.240 174.820 174.900 -0.533 0.000 1.267 114 G CA -0.186 44.746 45.100 -0.281 0.000 0.873 114 G HN 1.007 nan 8.290 nan 0.000 0.539 115 N N -1.364 117.252 118.700 -0.139 0.000 2.713 115 N HA -0.242 4.497 4.740 -0.001 0.000 0.251 115 N C 0.654 176.144 175.510 -0.032 0.000 1.117 115 N CA 1.196 54.215 53.050 -0.051 0.000 0.770 115 N CB -1.060 37.401 38.487 -0.043 0.000 1.137 115 N HN 0.896 nan 8.380 nan 0.000 0.566 116 S N -0.685 115.011 115.700 -0.007 0.000 2.610 116 S HA 0.489 4.958 4.470 -0.001 0.000 0.273 116 S C -0.298 174.392 174.600 0.150 0.000 1.274 116 S CA -0.638 57.603 58.200 0.069 0.000 1.023 116 S CB 2.026 65.281 63.200 0.092 0.000 0.962 116 S HN 0.376 nan 8.310 nan 0.000 0.523 117 H N 0.152 119.230 119.070 0.014 0.000 2.667 117 H HA 0.613 5.168 4.556 -0.001 0.000 0.353 117 H C -1.735 173.559 175.328 -0.057 0.000 1.072 117 H CA -0.720 55.311 56.048 -0.028 0.000 1.214 117 H CB 1.496 31.215 29.762 -0.072 0.000 1.600 117 H HN 0.537 nan 8.280 nan 0.000 0.527 118 V N 5.446 124.988 119.914 -0.620 0.000 2.350 118 V HA 0.479 4.598 4.120 -0.001 0.000 0.285 118 V C 1.042 176.637 176.094 -0.831 0.000 1.014 118 V CA -0.214 61.738 62.300 -0.579 0.000 0.831 118 V CB 1.190 32.847 31.823 -0.277 0.000 1.000 118 V HN 1.025 nan 8.190 nan 0.000 0.433 119 G N 2.707 110.986 108.800 -0.870 0.000 2.634 119 G HA2 0.320 4.279 3.960 -0.001 0.000 0.255 119 G HA3 0.320 4.279 3.960 -0.001 0.000 0.255 119 G C -0.031 174.591 174.900 -0.464 0.000 1.205 119 G CA -0.411 44.282 45.100 -0.678 0.000 0.884 119 G HN 1.096 nan 8.290 nan 0.000 0.549 120 H N -1.108 117.810 119.070 -0.253 0.000 3.094 120 H HA 0.125 4.681 4.556 -0.001 0.000 0.320 120 H C 0.281 175.363 175.328 -0.410 0.000 1.000 120 H CA 0.228 56.118 56.048 -0.264 0.000 1.413 120 H CB 0.261 29.867 29.762 -0.259 0.000 1.405 120 H HN 0.586 nan 8.280 nan 0.000 0.586 121 D N -0.155 120.094 120.400 -0.250 0.000 3.077 121 D HA -0.228 4.411 4.640 -0.001 0.000 0.212 121 D C -0.395 175.687 176.300 -0.362 0.000 1.125 121 D CA 0.895 54.675 54.000 -0.367 0.000 0.970 121 D CB -1.800 38.570 40.800 -0.716 0.000 1.110 121 D HN 0.583 nan 8.370 nan 0.000 0.419 122 C N 0.928 120.042 119.300 -0.311 0.000 2.679 122 C HA 0.344 4.803 4.460 -0.001 0.000 0.417 122 C C 1.248 176.156 174.990 -0.137 0.000 1.302 122 C CA -0.131 58.746 59.018 -0.235 0.000 1.973 122 C CB -0.077 27.528 27.740 -0.225 0.000 2.715 122 C HN 0.180 nan 8.230 nan 0.000 0.628 123 I N 3.762 124.268 120.570 -0.106 0.000 2.410 123 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 123 I C -0.845 175.262 176.117 -0.017 0.000 1.009 123 I CA -0.267 61.009 61.300 -0.041 0.000 1.111 123 I CB 1.071 39.061 38.000 -0.016 0.000 1.262 123 I HN 0.332 nan 8.210 nan 0.000 0.443 124 L N 5.411 126.646 121.223 0.019 0.000 2.362 124 L HA 0.637 4.977 4.340 -0.001 0.000 0.275 124 L C 0.797 177.688 176.870 0.034 0.000 0.998 124 L CA -0.017 54.844 54.840 0.036 0.000 0.820 124 L CB 1.779 43.889 42.059 0.086 0.000 1.270 124 L HN 0.619 nan 8.230 nan 0.000 0.415 125 G N 1.790 110.598 108.800 0.014 0.000 3.048 125 G HA2 0.160 4.119 3.960 -0.001 0.000 0.151 125 G HA3 0.160 4.119 3.960 -0.001 0.000 0.151 125 G C -0.135 174.735 174.900 -0.050 0.000 1.803 125 G CA -0.276 44.822 45.100 -0.003 0.000 1.047 125 G HN 0.550 nan 8.290 nan 0.000 0.513 126 N N 0.461 119.090 118.700 -0.118 0.000 2.335 126 N HA 0.254 4.993 4.740 -0.001 0.000 0.304 126 N C -0.271 174.986 175.510 -0.421 0.000 1.135 126 N CA -0.649 52.276 53.050 -0.208 0.000 0.817 126 N CB 1.454 39.833 38.487 -0.181 0.000 1.294 126 N HN 0.548 nan 8.380 nan 0.000 0.497 127 N N -0.185 118.235 118.700 -0.467 0.000 2.741 127 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 127 N C -0.856 174.354 175.510 -0.499 0.000 1.112 127 N CA 0.544 53.190 53.050 -0.673 0.000 0.750 127 N CB -0.865 36.667 38.487 -1.592 0.000 1.119 127 N HN 0.581 nan 8.380 nan 0.000 0.561 128 N N 0.955 119.447 118.700 -0.347 0.000 2.503 128 N HA 0.357 5.096 4.740 -0.001 0.000 0.267 128 N C 0.332 175.700 175.510 -0.237 0.000 1.214 128 N CA 0.247 53.153 53.050 -0.240 0.000 0.959 128 N CB 1.002 39.362 38.487 -0.211 0.000 1.142 128 N HN 0.196 nan 8.380 nan 0.000 0.455 129 I N 1.790 122.300 120.570 -0.101 0.000 2.389 129 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 129 I C -0.636 175.418 176.117 -0.106 0.000 0.999 129 I CA -0.796 60.467 61.300 -0.061 0.000 1.129 129 I CB 1.692 39.793 38.000 0.170 0.000 1.288 129 I HN 0.131 nan 8.210 nan 0.000 0.444 130 L N 6.993 128.112 121.223 -0.173 0.000 2.283 130 L HA 0.439 4.778 4.340 -0.001 0.000 0.281 130 L C 0.287 177.151 176.870 -0.011 0.000 1.033 130 L CA 0.277 55.062 54.840 -0.092 0.000 0.848 130 L CB 0.972 43.033 42.059 0.003 0.000 1.226 130 L HN 0.561 nan 8.230 nan 0.000 0.429 131 T N 2.378 116.904 114.554 -0.047 0.000 2.766 131 T HA 0.091 4.440 4.350 -0.001 0.000 0.295 131 T C -0.182 174.563 174.700 0.074 0.000 1.024 131 T CA -0.124 61.995 62.100 0.031 0.000 1.018 131 T CB 0.133 68.985 68.868 -0.028 0.000 1.002 131 T HN 0.541 nan 8.240 nan 0.000 0.532 132 H N -0.297 118.802 119.070 0.049 0.000 3.094 132 H HA 0.296 4.851 4.556 -0.001 0.000 0.320 132 H C 1.573 176.928 175.328 0.046 0.000 1.000 132 H CA 1.698 57.784 56.048 0.064 0.000 1.413 132 H CB -0.230 29.568 29.762 0.061 0.000 1.405 132 H HN 0.878 nan 8.280 nan 0.000 0.586 133 G N 2.428 111.224 108.800 -0.006 0.000 2.196 133 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.268 133 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.268 133 G C 0.452 175.377 174.900 0.041 0.000 0.975 133 G CA 0.370 45.506 45.100 0.060 0.000 0.648 133 G HN 0.939 nan 8.290 nan 0.000 0.538 134 A N -0.404 122.433 122.820 0.030 0.000 2.425 134 A HA 0.679 4.998 4.320 -0.001 0.000 0.249 134 A C 0.591 178.198 177.584 0.038 0.000 1.084 134 A CA 0.531 52.577 52.037 0.013 0.000 0.781 134 A CB 0.833 19.820 19.000 -0.022 0.000 1.019 134 A HN 1.889 nan 8.150 nan 0.000 0.490 135 V N 1.161 121.093 119.914 0.030 0.000 2.531 135 V HA 0.694 4.813 4.120 -0.001 0.000 0.301 135 V C -0.619 175.478 176.094 0.004 0.000 1.034 135 V CA -0.740 61.602 62.300 0.071 0.000 0.865 135 V CB 1.022 32.900 31.823 0.091 0.000 0.995 135 V HN 0.675 nan 8.190 nan 0.000 0.424 136 L N 4.824 126.010 121.223 -0.062 0.000 2.295 136 L HA 0.843 5.183 4.340 -0.001 0.000 0.285 136 L C 0.980 177.730 176.870 -0.199 0.000 1.035 136 L CA -0.475 54.283 54.840 -0.136 0.000 0.806 136 L CB 1.513 43.470 42.059 -0.171 0.000 1.214 136 L HN 0.937 nan 8.230 nan 0.000 0.426 137 A N 2.430 125.137 122.820 -0.188 0.000 2.325 137 A HA 0.530 4.849 4.320 -0.001 0.000 0.260 137 A C 0.747 178.084 177.584 -0.412 0.000 1.133 137 A CA 0.257 52.137 52.037 -0.261 0.000 0.801 137 A CB -0.022 18.819 19.000 -0.265 0.000 1.092 137 A HN 0.802 nan 8.150 nan 0.000 0.504 138 G N -1.843 106.610 108.800 -0.578 0.000 2.554 138 G HA2 0.384 4.344 3.960 -0.001 0.000 0.238 138 G HA3 0.384 4.344 3.960 -0.001 0.000 0.238 138 G C 0.209 174.762 174.900 -0.578 0.000 1.259 138 G CA 0.539 45.115 45.100 -0.873 0.000 0.843 138 G HN 1.058 nan 8.290 nan 0.000 0.582 139 H N -1.899 116.846 119.070 -0.541 0.000 2.899 139 H HA -0.172 4.383 4.556 -0.001 0.000 0.282 139 H C 0.195 175.258 175.328 -0.442 0.000 1.198 139 H CA 0.704 56.461 56.048 -0.485 0.000 1.140 139 H CB -2.024 27.269 29.762 -0.783 0.000 1.317 139 H HN 0.280 nan 8.280 nan 0.000 0.375 140 V N 1.703 121.434 119.914 -0.305 0.000 2.546 140 V HA 0.222 4.341 4.120 -0.001 0.000 0.284 140 V C 0.992 176.931 176.094 -0.258 0.000 1.050 140 V CA 0.147 62.291 62.300 -0.259 0.000 0.981 140 V CB 1.887 33.592 31.823 -0.197 0.000 0.990 140 V HN 0.247 nan 8.190 nan 0.000 0.474 141 T N 6.467 120.819 114.554 -0.336 0.000 2.792 141 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 141 T C -0.656 174.002 174.700 -0.071 0.000 0.990 141 T CA -0.361 61.579 62.100 -0.266 0.000 0.960 141 T CB 1.151 69.694 68.868 -0.542 0.000 0.939 141 T HN 0.218 nan 8.240 nan 0.000 0.439 142 L N 2.563 123.787 121.223 0.001 0.000 2.334 142 L HA 0.695 5.034 4.340 -0.001 0.000 0.276 142 L C 1.100 178.025 176.870 0.091 0.000 1.014 142 L CA -0.053 54.820 54.840 0.056 0.000 0.815 142 L CB 1.544 43.609 42.059 0.011 0.000 1.268 142 L HN 0.802 nan 8.230 nan 0.000 0.428 143 G N 1.584 110.462 108.800 0.131 0.000 3.152 143 G HA2 0.112 4.071 3.960 -0.001 0.000 0.157 143 G HA3 0.112 4.071 3.960 -0.001 0.000 0.157 143 G C -0.175 174.737 174.900 0.020 0.000 1.786 143 G CA -0.215 44.956 45.100 0.118 0.000 1.055 143 G HN 0.537 nan 8.290 nan 0.000 0.528 144 N N -0.837 117.858 118.700 -0.009 0.000 2.321 144 N HA 0.428 5.167 4.740 -0.001 0.000 0.299 144 N C -0.763 174.661 175.510 -0.144 0.000 1.048 144 N CA -0.659 52.331 53.050 -0.100 0.000 0.836 144 N CB 1.670 40.146 38.487 -0.019 0.000 1.269 144 N HN 0.302 nan 8.380 nan 0.000 0.486 145 F N -1.109 118.667 119.950 -0.290 0.000 3.057 145 F HA -0.264 4.262 4.527 -0.001 0.000 0.287 145 F C 0.533 176.199 175.800 -0.223 0.000 0.834 145 F CA 0.265 58.055 58.000 -0.351 0.000 1.147 145 F CB -1.724 36.799 39.000 -0.795 0.000 1.245 145 F HN 0.518 nan 8.300 nan 0.000 0.509 146 A N 0.324 123.139 122.820 -0.010 0.000 2.401 146 A HA 0.515 4.834 4.320 -0.001 0.000 0.259 146 A C -0.458 177.188 177.584 0.103 0.000 1.103 146 A CA -0.094 51.967 52.037 0.040 0.000 0.789 146 A CB 0.247 19.250 19.000 0.006 0.000 1.035 146 A HN 0.388 nan 8.150 nan 0.000 0.491 147 F N 3.667 123.603 119.950 -0.023 0.000 2.375 147 F HA 0.613 5.139 4.527 -0.002 0.000 0.361 147 F C -0.665 175.117 175.800 -0.031 0.000 1.117 147 F CA -1.299 56.680 58.000 -0.035 0.000 1.037 147 F CB 0.764 39.752 39.000 -0.019 0.000 1.192 147 F HN 0.403 nan 8.300 nan 0.000 0.452 148 I N 5.655 125.889 120.570 -0.560 0.000 2.354 148 I HA 0.199 4.368 4.170 -0.001 0.000 0.286 148 I C 0.478 176.154 176.117 -0.734 0.000 1.007 148 I CA -0.380 60.605 61.300 -0.525 0.000 1.167 148 I CB 1.354 39.210 38.000 -0.239 0.000 1.320 148 I HN 0.592 nan 8.210 nan 0.000 0.458 149 S N 4.050 119.298 115.700 -0.752 0.000 2.625 149 S HA 0.420 4.889 4.470 -0.001 0.000 0.258 149 S C 0.572 175.041 174.600 -0.220 0.000 1.256 149 S CA -0.283 57.582 58.200 -0.558 0.000 0.983 149 S CB 0.805 63.801 63.200 -0.340 0.000 1.032 149 S HN 0.714 nan 8.310 nan 0.000 0.572 150 G N 0.171 108.919 108.800 -0.087 0.000 2.406 150 G HA2 0.437 4.396 3.960 -0.001 0.000 0.251 150 G HA3 0.437 4.396 3.960 -0.001 0.000 0.251 150 G C 0.046 174.943 174.900 -0.005 0.000 1.271 150 G CA -0.419 44.680 45.100 -0.003 0.000 0.859 150 G HN 1.002 nan 8.290 nan 0.000 0.540 151 L N 0.022 121.256 121.223 0.018 0.000 3.843 151 L HA -0.182 4.157 4.340 -0.001 0.000 0.411 151 L C 0.444 177.308 176.870 -0.010 0.000 1.205 151 L CA -0.276 54.572 54.840 0.014 0.000 0.945 151 L CB -1.940 40.132 42.059 0.022 0.000 1.929 151 L HN 0.313 nan 8.230 nan 0.000 0.934 152 V N 0.235 120.130 119.914 -0.031 0.000 2.732 152 V HA 0.657 4.776 4.120 -0.001 0.000 0.297 152 V C 0.885 176.965 176.094 -0.024 0.000 1.060 152 V CA 0.366 62.642 62.300 -0.040 0.000 1.038 152 V CB 1.660 33.437 31.823 -0.075 0.000 1.003 152 V HN 0.358 nan 8.190 nan 0.000 0.481 153 A N 4.480 127.291 122.820 -0.016 0.000 2.331 153 A HA 0.787 5.106 4.320 -0.001 0.000 0.320 153 A C -0.918 176.664 177.584 -0.003 0.000 1.138 153 A CA -0.492 51.539 52.037 -0.009 0.000 0.790 153 A CB 1.461 20.459 19.000 -0.004 0.000 1.206 153 A HN 0.618 nan 8.150 nan 0.000 0.470 154 V N 4.108 124.015 119.914 -0.012 0.000 2.409 154 V HA 0.240 4.359 4.120 -0.001 0.000 0.291 154 V C 0.320 176.421 176.094 0.012 0.000 1.020 154 V CA -0.688 61.615 62.300 0.005 0.000 0.848 154 V CB 1.219 33.030 31.823 -0.021 0.000 0.990 154 V HN 0.977 nan 8.190 nan 0.000 0.430 155 H N 3.697 122.747 119.070 -0.032 0.000 2.871 155 H HA 0.124 4.679 4.556 -0.001 0.000 0.355 155 H C 0.081 175.372 175.328 -0.062 0.000 1.092 155 H CA -0.119 55.914 56.048 -0.026 0.000 1.420 155 H CB 0.868 30.640 29.762 0.017 0.000 1.400 155 H HN 0.704 nan 8.280 nan 0.000 0.604 156 Q N 3.076 122.781 119.800 -0.158 0.000 2.333 156 Q HA -0.012 4.327 4.340 -0.001 0.000 0.299 156 Q C 0.166 176.195 176.000 0.048 0.000 1.067 156 Q CA 0.732 56.383 55.803 -0.254 0.000 0.943 156 Q CB -0.106 28.362 28.738 -0.449 0.000 1.233 156 Q HN 0.666 nan 8.270 nan 0.000 0.401 157 F N -2.659 117.323 119.950 0.053 0.000 2.794 157 F HA -0.297 4.229 4.527 -0.002 0.000 0.335 157 F C -0.032 175.767 175.800 -0.002 0.000 0.653 157 F CA -0.041 57.965 58.000 0.011 0.000 1.266 157 F CB -2.247 36.784 39.000 0.052 0.000 1.666 157 F HN 0.503 nan 8.300 nan 0.000 0.314 158 C N 1.164 120.528 119.300 0.107 0.000 2.605 158 C HA 0.520 4.979 4.460 -0.001 0.000 0.404 158 C C 0.643 175.605 174.990 -0.047 0.000 1.284 158 C CA -0.261 58.821 59.018 0.107 0.000 2.199 158 C CB -0.048 27.751 27.740 0.099 0.000 2.647 158 C HN 0.195 nan 8.230 nan 0.000 0.604 159 F N 1.110 121.098 119.950 0.063 0.000 2.480 159 F HA 0.546 5.072 4.527 -0.001 0.000 0.329 159 F C 0.152 176.089 175.800 0.229 0.000 1.091 159 F CA -0.535 57.531 58.000 0.110 0.000 0.972 159 F CB 1.254 40.244 39.000 -0.017 0.000 1.150 159 F HN 0.165 nan 8.300 nan 0.000 0.467 160 V N 2.919 123.048 119.914 0.358 0.000 2.350 160 V HA 0.520 4.639 4.120 -0.001 0.000 0.285 160 V C 0.478 176.726 176.094 0.257 0.000 1.014 160 V CA -0.929 61.521 62.300 0.250 0.000 0.831 160 V CB 1.070 32.954 31.823 0.101 0.000 1.000 160 V HN 0.915 nan 8.190 nan 0.000 0.433 161 G N 2.947 111.806 108.800 0.098 0.000 2.636 161 G HA2 0.236 4.195 3.960 -0.001 0.000 0.246 161 G HA3 0.236 4.195 3.960 -0.001 0.000 0.246 161 G C -0.277 174.625 174.900 0.002 0.000 1.216 161 G CA -0.435 44.612 45.100 -0.089 0.000 0.854 161 G HN 0.659 nan 8.290 nan 0.000 0.572 162 D N -0.348 120.117 120.400 0.109 0.000 2.472 162 D HA 0.036 4.675 4.640 -0.001 0.000 0.237 162 D C 0.273 176.613 176.300 0.065 0.000 1.141 162 D CA 0.805 54.849 54.000 0.073 0.000 0.875 162 D CB 0.058 40.994 40.800 0.227 0.000 1.192 162 D HN 0.455 nan 8.370 nan 0.000 0.450 163 Y N -1.377 118.988 120.300 0.108 0.000 4.079 163 Y HA -0.313 4.236 4.550 -0.001 0.000 0.223 163 Y C 0.888 176.813 175.900 0.042 0.000 1.155 163 Y CA 0.658 58.817 58.100 0.098 0.000 1.805 163 Y CB -2.145 36.391 38.460 0.127 0.000 1.571 163 Y HN 0.301 nan 8.280 nan 0.000 0.654 164 S N -0.110 115.652 115.700 0.104 0.000 2.646 164 S HA 0.752 5.221 4.470 -0.001 0.000 0.276 164 S C -0.138 174.519 174.600 0.096 0.000 1.222 164 S CA -0.838 57.399 58.200 0.061 0.000 1.014 164 S CB 2.495 65.687 63.200 -0.014 0.000 0.991 164 S HN 0.371 nan 8.310 nan 0.000 0.533 165 M N 2.099 121.746 119.600 0.078 0.000 2.464 165 M HA 0.575 5.054 4.480 -0.001 0.000 0.308 165 M C -2.145 174.156 176.300 0.002 0.000 1.127 165 M CA -0.787 54.574 55.300 0.101 0.000 0.913 165 M CB 1.936 34.658 32.600 0.203 0.000 1.689 165 M HN 0.596 nan 8.290 nan 0.000 0.445 166 V N 3.932 123.797 119.914 -0.082 0.000 2.378 166 V HA 0.629 4.748 4.120 -0.001 0.000 0.288 166 V C 0.338 176.348 176.094 -0.140 0.000 1.016 166 V CA -0.889 61.349 62.300 -0.104 0.000 0.840 166 V CB 0.896 32.651 31.823 -0.113 0.000 0.994 166 V HN 0.997 nan 8.190 nan 0.000 0.431 167 A N 3.666 126.443 122.820 -0.071 0.000 2.386 167 A HA 0.618 4.938 4.320 -0.001 0.000 0.246 167 A C 1.119 178.663 177.584 -0.067 0.000 1.089 167 A CA 0.385 52.393 52.037 -0.049 0.000 0.790 167 A CB 0.026 19.017 19.000 -0.014 0.000 1.042 167 A HN 1.353 nan 8.150 nan 0.000 0.497 168 G N -1.029 107.745 108.800 -0.044 0.000 2.257 168 G HA2 0.360 4.319 3.960 -0.001 0.000 0.235 168 G HA3 0.360 4.319 3.960 -0.001 0.000 0.235 168 G C 0.334 175.215 174.900 -0.032 0.000 1.225 168 G CA 0.691 45.771 45.100 -0.034 0.000 0.878 168 G HN 1.633 nan 8.290 nan 0.000 0.505 169 L N -0.152 121.053 121.223 -0.031 0.000 4.793 169 L HA -0.125 4.214 4.340 -0.001 0.000 0.404 169 L C 1.525 178.383 176.870 -0.021 0.000 1.022 169 L CA 0.947 55.776 54.840 -0.018 0.000 1.242 169 L CB -1.887 40.165 42.059 -0.012 0.000 2.049 169 L HN 1.319 nan 8.230 nan 0.000 0.637 170 A N 0.748 123.550 122.820 -0.031 0.000 2.401 170 A HA 0.428 4.747 4.320 -0.001 0.000 0.259 170 A C 0.745 178.318 177.584 -0.019 0.000 1.103 170 A CA -0.041 51.979 52.037 -0.029 0.000 0.789 170 A CB 0.334 19.310 19.000 -0.041 0.000 1.035 170 A HN 0.239 nan 8.150 nan 0.000 0.491 171 K N 3.214 123.608 120.400 -0.010 0.000 2.268 171 K HA 0.434 4.753 4.320 -0.001 0.000 0.276 171 K C -1.270 175.335 176.600 0.009 0.000 1.080 171 K CA -0.256 56.033 56.287 0.005 0.000 0.910 171 K CB 0.465 32.971 32.500 0.011 0.000 1.163 171 K HN 0.441 nan 8.250 nan 0.000 0.465 172 V N 5.932 125.857 119.914 0.018 0.000 2.364 172 V HA 0.079 4.198 4.120 -0.001 0.000 0.272 172 V C 0.921 177.048 176.094 0.056 0.000 1.036 172 V CA -0.345 61.969 62.300 0.024 0.000 0.880 172 V CB 1.158 32.992 31.823 0.017 0.000 0.991 172 V HN 0.737 nan 8.190 nan 0.000 0.460 173 V N 1.551 121.480 119.914 0.024 0.000 3.562 173 V HA 0.406 4.525 4.120 -0.001 0.000 0.270 173 V C 0.440 176.492 176.094 -0.068 0.000 1.418 173 V CA 0.273 62.557 62.300 -0.027 0.000 1.033 173 V CB -0.109 31.680 31.823 -0.056 0.000 0.820 173 V HN 0.747 nan 8.190 nan 0.000 0.441 174 Q N 0.152 119.946 119.800 -0.010 0.000 2.873 174 Q HA 0.434 4.773 4.340 -0.001 0.000 0.297 174 Q C -1.328 174.707 176.000 0.059 0.000 1.064 174 Q CA -1.093 54.717 55.803 0.010 0.000 0.816 174 Q CB 1.284 30.022 28.738 -0.000 0.000 1.481 174 Q HN 0.257 nan 8.270 nan 0.000 0.488 175 D N 0.681 121.130 120.400 0.082 0.000 2.423 175 D HA 0.106 4.745 4.640 -0.001 0.000 0.238 175 D C -0.824 175.577 176.300 0.169 0.000 1.142 175 D CA 0.175 54.280 54.000 0.175 0.000 0.884 175 D CB 0.775 41.672 40.800 0.163 0.000 1.199 175 D HN 0.052 nan 8.370 nan 0.000 0.438 176 V N 4.977 125.011 119.914 0.200 0.000 2.348 176 V HA 0.229 4.349 4.120 -0.001 0.000 0.270 176 V C -1.857 174.233 176.094 -0.007 0.000 1.037 176 V CA -1.403 60.947 62.300 0.083 0.000 0.872 176 V CB 1.001 32.851 31.823 0.045 0.000 1.002 176 V HN 0.458 nan 8.190 nan 0.000 0.464 177 P HA 0.267 nan 4.420 nan 0.000 0.274 177 P C -2.776 174.263 177.300 -0.436 0.000 1.231 177 P CA -1.946 60.900 63.100 -0.423 0.000 0.790 177 P CB 0.205 31.913 31.700 0.013 0.000 0.951 178 P HA -0.040 nan 4.420 nan 0.000 0.266 178 P C -0.439 176.765 177.300 -0.160 0.000 1.195 178 P CA 0.646 63.396 63.100 -0.583 0.000 0.768 178 P CB -0.401 30.761 31.700 -0.897 0.000 0.838 179 Y N -1.305 119.105 120.300 0.184 0.000 4.604 179 Y HA -0.234 4.316 4.550 -0.001 0.000 0.230 179 Y C 0.419 176.364 175.900 0.076 0.000 1.066 179 Y CA 0.710 58.909 58.100 0.165 0.000 1.990 179 Y CB -2.774 35.825 38.460 0.231 0.000 1.619 179 Y HN 0.177 nan 8.280 nan 0.000 0.649 180 S N -0.985 114.761 115.700 0.076 0.000 2.607 180 S HA 0.786 5.255 4.470 -0.001 0.000 0.303 180 S C 0.240 174.823 174.600 -0.029 0.000 1.086 180 S CA -0.761 57.418 58.200 -0.036 0.000 0.995 180 S CB 2.440 65.546 63.200 -0.157 0.000 1.084 180 S HN 0.118 nan 8.310 nan 0.000 0.507 181 T N 1.717 116.237 114.554 -0.057 0.000 2.797 181 T HA 0.603 4.952 4.350 -0.001 0.000 0.279 181 T C -0.814 173.831 174.700 -0.091 0.000 0.991 181 T CA -0.397 61.676 62.100 -0.044 0.000 0.979 181 T CB 1.160 70.017 68.868 -0.019 0.000 0.943 181 T HN 0.312 nan 8.240 nan 0.000 0.444 182 V N 2.991 122.862 119.914 -0.072 0.000 2.680 182 V HA 0.722 4.841 4.120 -0.001 0.000 0.309 182 V C -0.803 175.249 176.094 -0.070 0.000 1.052 182 V CA -0.648 61.599 62.300 -0.088 0.000 0.908 182 V CB 2.164 33.946 31.823 -0.068 0.000 1.001 182 V HN 0.995 nan 8.190 nan 0.000 0.431 183 D N 2.048 122.402 120.400 -0.075 0.000 2.803 183 D HA 0.663 5.302 4.640 -0.001 0.000 0.218 183 D C -0.324 175.945 176.300 -0.051 0.000 1.245 183 D CA 0.947 54.913 54.000 -0.057 0.000 0.821 183 D CB 1.977 42.746 40.800 -0.051 0.000 1.626 183 D HN 1.074 nan 8.370 nan 0.000 0.487 184 G N 1.994 110.771 108.800 -0.038 0.000 2.384 184 G HA2 0.199 4.158 3.960 -0.001 0.000 0.668 184 G HA3 0.199 4.158 3.960 -0.001 0.000 0.668 184 G C -1.515 173.372 174.900 -0.022 0.000 1.280 184 G CA -0.678 44.405 45.100 -0.029 0.000 0.992 184 G HN 0.708 nan 8.290 nan 0.000 0.512 185 N N 1.162 119.852 118.700 -0.016 0.000 2.621 185 N HA 0.539 5.279 4.740 -0.001 0.000 0.271 185 N C -2.266 173.239 175.510 -0.007 0.000 1.181 185 N CA -0.969 52.075 53.050 -0.009 0.000 0.805 185 N CB 1.199 39.683 38.487 -0.005 0.000 1.351 185 N HN 0.673 nan 8.380 nan 0.000 0.539 186 P HA 0.279 nan 4.420 nan 0.000 0.275 186 P C -0.187 177.102 177.300 -0.019 0.000 1.227 186 P CA -0.292 62.803 63.100 -0.009 0.000 0.781 186 P CB 0.612 32.309 31.700 -0.006 0.000 0.906 187 S N 0.984 116.671 115.700 -0.022 0.000 2.592 187 S HA 0.589 5.059 4.470 -0.001 0.000 0.271 187 S C 0.181 174.749 174.600 -0.054 0.000 1.326 187 S CA -0.424 57.754 58.200 -0.038 0.000 1.024 187 S CB 0.514 63.693 63.200 -0.035 0.000 0.921 187 S HN 0.746 nan 8.310 nan 0.000 0.527 188 T N -1.696 112.806 114.554 -0.086 0.000 2.883 188 T HA 0.550 4.899 4.350 -0.001 0.000 0.296 188 T C -0.555 174.018 174.700 -0.212 0.000 1.117 188 T CA -0.946 61.072 62.100 -0.137 0.000 1.006 188 T CB 0.792 69.573 68.868 -0.145 0.000 1.191 188 T HN 0.561 nan 8.240 nan 0.000 0.508 189 V N 2.758 122.471 119.914 -0.335 0.000 2.470 189 V HA 0.105 4.224 4.120 -0.001 0.000 0.276 189 V C 1.398 177.078 176.094 -0.690 0.000 1.040 189 V CA -0.107 61.907 62.300 -0.476 0.000 1.008 189 V CB 0.760 32.253 31.823 -0.550 0.000 0.990 189 V HN 0.889 nan 8.190 nan 0.000 0.477 190 V N 4.232 123.907 119.914 -0.399 0.000 2.446 190 V HA 0.370 4.489 4.120 -0.001 0.000 0.244 190 V C 1.208 177.176 176.094 -0.211 0.000 1.039 190 V CA 1.779 63.913 62.300 -0.275 0.000 1.045 190 V CB -0.324 31.419 31.823 -0.134 0.000 0.681 190 V HN 1.124 nan 8.190 nan 0.000 0.459 191 G N -1.322 107.379 108.800 -0.165 0.000 2.344 191 G HA2 0.250 4.209 3.960 -0.001 0.000 0.282 191 G HA3 0.250 4.209 3.960 -0.001 0.000 0.282 191 G C -1.517 173.371 174.900 -0.020 0.000 1.281 191 G CA -0.908 44.195 45.100 0.004 0.000 0.877 191 G HN 0.047 nan 8.290 nan 0.000 0.494 192 L N 0.942 122.190 121.223 0.041 0.000 2.397 192 L HA 0.308 4.647 4.340 -0.001 0.000 0.271 192 L C 0.405 177.296 176.870 0.034 0.000 1.148 192 L CA -0.717 54.156 54.840 0.054 0.000 0.825 192 L CB 1.023 43.146 42.059 0.106 0.000 1.117 192 L HN 0.538 nan 8.230 nan 0.000 0.456 193 N N 0.952 119.682 118.700 0.050 0.000 3.050 193 N HA 0.031 4.770 4.740 -0.001 0.000 0.289 193 N C 0.697 176.202 175.510 -0.007 0.000 1.209 193 N CA 0.151 53.223 53.050 0.036 0.000 1.154 193 N CB 0.443 38.973 38.487 0.072 0.000 1.444 193 N HN 0.496 nan 8.380 nan 0.000 0.529 194 S N 0.299 115.989 115.700 -0.017 0.000 2.355 194 S HA -0.089 4.380 4.470 -0.001 0.000 0.222 194 S C 1.901 176.454 174.600 -0.078 0.000 1.031 194 S CA 0.758 58.928 58.200 -0.049 0.000 0.993 194 S CB -0.026 63.160 63.200 -0.023 0.000 0.859 194 S HN 0.385 nan 8.310 nan 0.000 0.453 195 V N 1.759 121.641 119.914 -0.055 0.000 2.282 195 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 195 V C 2.589 178.629 176.094 -0.090 0.000 1.057 195 V CA 2.088 64.349 62.300 -0.065 0.000 1.032 195 V CB -1.448 30.343 31.823 -0.053 0.000 0.645 195 V HN 0.601 nan 8.190 nan 0.000 0.447 196 G N -1.235 107.518 108.800 -0.077 0.000 2.402 196 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 196 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 196 G C 1.611 176.384 174.900 -0.213 0.000 1.162 196 G CA 0.938 45.996 45.100 -0.070 0.000 0.777 196 G HN 0.423 nan 8.290 nan 0.000 0.539 197 M N -0.132 119.239 119.600 -0.381 0.000 2.132 197 M HA 0.014 4.493 4.480 -0.001 0.000 0.263 197 M C 2.597 178.611 176.300 -0.477 0.000 1.065 197 M CA 1.295 56.073 55.300 -0.870 0.000 1.122 197 M CB -0.175 31.907 32.600 -0.862 0.000 1.365 197 M HN 0.118 nan 8.290 nan 0.000 0.411 198 K N -0.122 120.139 120.400 -0.230 0.000 2.002 198 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 198 K C 2.046 178.594 176.600 -0.087 0.000 1.048 198 K CA 1.347 57.567 56.287 -0.111 0.000 0.930 198 K CB -0.167 32.286 32.500 -0.077 0.000 0.714 198 K HN 0.104 nan 8.250 nan 0.000 0.438 199 R N 0.401 120.842 120.500 -0.098 0.000 2.119 199 R HA -0.158 4.181 4.340 -0.001 0.000 0.246 199 R C 1.924 178.186 176.300 -0.063 0.000 1.146 199 R CA 1.720 57.776 56.100 -0.073 0.000 0.962 199 R CB -0.272 29.983 30.300 -0.075 0.000 0.863 199 R HN 0.240 nan 8.270 nan 0.000 0.442 200 A N -0.716 122.044 122.820 -0.101 0.000 2.235 200 A HA 0.169 4.488 4.320 -0.001 0.000 0.208 200 A C 1.315 178.932 177.584 0.056 0.000 1.172 200 A CA 0.819 52.818 52.037 -0.064 0.000 0.786 200 A CB -0.386 18.533 19.000 -0.136 0.000 0.804 200 A HN 0.540 nan 8.150 nan 0.000 0.479 201 G N -1.584 107.243 108.800 0.045 0.000 2.176 201 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.252 201 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.252 201 G C -0.103 174.873 174.900 0.127 0.000 1.024 201 G CA 0.023 45.159 45.100 0.060 0.000 0.755 201 G HN 0.261 nan 8.290 nan 0.000 0.507 202 F N 2.147 121.996 119.950 -0.169 0.000 2.607 202 F HA 0.386 4.912 4.527 -0.002 0.000 0.374 202 F C 1.661 177.388 175.800 -0.122 0.000 1.104 202 F CA -0.324 57.570 58.000 -0.175 0.000 1.296 202 F CB 0.572 39.436 39.000 -0.227 0.000 1.085 202 F HN 0.397 nan 8.300 nan 0.000 0.584 203 S N 5.161 120.871 115.700 0.016 0.000 2.573 203 S HA 0.144 4.613 4.470 -0.001 0.000 0.277 203 S C -1.559 173.050 174.600 0.016 0.000 1.346 203 S CA -1.055 57.142 58.200 -0.005 0.000 1.034 203 S CB 0.926 64.099 63.200 -0.045 0.000 0.879 203 S HN 0.451 nan 8.310 nan 0.000 0.528 204 P HA -0.142 nan 4.420 nan 0.000 0.217 204 P C 0.906 178.203 177.300 -0.005 0.000 1.148 204 P CA 1.388 64.489 63.100 0.002 0.000 0.828 204 P CB -0.001 31.696 31.700 -0.006 0.000 0.783 205 E N -0.389 119.799 120.200 -0.019 0.000 2.077 205 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 205 E C 2.154 178.734 176.600 -0.034 0.000 0.989 205 E CA 0.888 57.270 56.400 -0.030 0.000 0.800 205 E CB -1.120 28.556 29.700 -0.041 0.000 0.746 205 E HN 0.043 nan 8.360 nan 0.000 0.452 206 V N 0.785 120.673 119.914 -0.044 0.000 2.323 206 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 206 V C 2.164 178.251 176.094 -0.012 0.000 1.041 206 V CA 1.728 63.989 62.300 -0.065 0.000 1.025 206 V CB -0.392 31.336 31.823 -0.158 0.000 0.656 206 V HN 0.187 nan 8.190 nan 0.000 0.451 207 R N 0.286 120.813 120.500 0.045 0.000 2.105 207 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 207 R C 2.177 178.494 176.300 0.029 0.000 1.135 207 R CA 1.605 57.730 56.100 0.042 0.000 0.967 207 R CB -0.460 29.860 30.300 0.032 0.000 0.861 207 R HN 0.518 nan 8.270 nan 0.000 0.442 208 N N 0.601 119.314 118.700 0.022 0.000 2.216 208 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 208 N C 1.619 177.159 175.510 0.049 0.000 1.017 208 N CA 1.283 54.352 53.050 0.033 0.000 0.861 208 N CB -0.158 38.337 38.487 0.013 0.000 0.986 208 N HN 0.209 nan 8.380 nan 0.000 0.428 209 A N 0.973 123.805 122.820 0.019 0.000 1.930 209 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 209 A C 2.292 179.897 177.584 0.034 0.000 1.175 209 A CA 0.744 52.798 52.037 0.028 0.000 0.627 209 A CB -0.529 18.462 19.000 -0.016 0.000 0.815 209 A HN 0.188 nan 8.150 nan 0.000 0.443 210 I N -0.516 120.053 120.570 -0.002 0.000 2.226 210 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 210 I C 2.519 178.700 176.117 0.108 0.000 1.100 210 I CA 1.687 62.983 61.300 -0.007 0.000 1.374 210 I CB -0.187 37.770 38.000 -0.071 0.000 1.057 210 I HN 0.336 nan 8.210 nan 0.000 0.413 211 K N 0.319 120.803 120.400 0.140 0.000 2.032 211 K HA -0.299 4.021 4.320 -0.001 0.000 0.209 211 K C 2.291 178.997 176.600 0.177 0.000 1.048 211 K CA 1.999 58.399 56.287 0.188 0.000 0.927 211 K CB -0.217 32.365 32.500 0.137 0.000 0.712 211 K HN 0.348 nan 8.250 nan 0.000 0.441 212 H N 0.034 119.131 119.070 0.044 0.000 2.353 212 H HA -0.031 4.524 4.556 -0.001 0.000 0.300 212 H C 1.673 176.988 175.328 -0.022 0.000 1.090 212 H CA 2.012 58.070 56.048 0.016 0.000 1.327 212 H CB -0.210 29.545 29.762 -0.011 0.000 1.383 212 H HN 0.318 nan 8.280 nan 0.000 0.508 213 A N 0.042 122.783 122.820 -0.131 0.000 1.892 213 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 213 A C 2.079 179.445 177.584 -0.363 0.000 1.188 213 A CA 1.846 53.696 52.037 -0.313 0.000 0.631 213 A CB -1.244 17.550 19.000 -0.343 0.000 0.822 213 A HN 0.612 nan 8.150 nan 0.000 0.447 214 Y N -0.125 120.127 120.300 -0.079 0.000 2.439 214 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 214 Y C 2.305 178.191 175.900 -0.024 0.000 1.130 214 Y CA 1.170 59.244 58.100 -0.043 0.000 1.254 214 Y CB -0.192 38.382 38.460 0.190 0.000 1.000 214 Y HN 0.328 nan 8.280 nan 0.000 0.554 215 K N 0.204 120.682 120.400 0.130 0.000 2.026 215 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 215 K C 1.941 178.518 176.600 -0.038 0.000 1.048 215 K CA 1.617 57.984 56.287 0.133 0.000 0.929 215 K CB -0.341 32.204 32.500 0.074 0.000 0.713 215 K HN 0.156 nan 8.250 nan 0.000 0.439 216 V N 1.974 121.755 119.914 -0.220 0.000 2.255 216 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 216 V C 2.409 178.361 176.094 -0.236 0.000 1.051 216 V CA 1.950 64.103 62.300 -0.246 0.000 1.018 216 V CB -0.392 31.221 31.823 -0.349 0.000 0.641 216 V HN 0.310 nan 8.190 nan 0.000 0.445 217 I N -1.501 118.869 120.570 -0.334 0.000 2.208 217 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 217 I C 2.056 177.917 176.117 -0.428 0.000 1.097 217 I CA 1.977 62.976 61.300 -0.503 0.000 1.363 217 I CB -0.219 37.271 38.000 -0.849 0.000 1.051 217 I HN 0.317 nan 8.210 nan 0.000 0.413 218 Y N -1.855 118.273 120.300 -0.287 0.000 2.471 218 Y HA 0.176 4.725 4.550 -0.002 0.000 0.249 218 Y C 0.861 176.329 175.900 -0.720 0.000 1.116 218 Y CA -0.230 57.527 58.100 -0.571 0.000 1.240 218 Y CB 0.123 38.021 38.460 -0.936 0.000 1.251 218 Y HN 0.185 nan 8.280 nan 0.000 0.527 219 H N -2.628 116.443 119.070 0.002 0.000 2.777 219 H HA 0.353 4.908 4.556 -0.001 0.000 0.244 219 H C 0.705 176.018 175.328 -0.024 0.000 1.185 219 H CA 0.153 56.187 56.048 -0.024 0.000 0.945 219 H CB 0.756 30.508 29.762 -0.016 0.000 1.994 219 H HN -0.118 nan 8.280 nan 0.000 0.638 220 S N -0.013 115.709 115.700 0.037 0.000 2.846 220 S HA 0.210 4.679 4.470 -0.001 0.000 0.249 220 S C 1.403 176.003 174.600 0.001 0.000 1.028 220 S CA 0.374 58.581 58.200 0.011 0.000 1.043 220 S CB 0.918 64.102 63.200 -0.028 0.000 0.990 220 S HN 0.726 nan 8.310 nan 0.000 0.564 221 G N 3.000 111.805 108.800 0.008 0.000 2.341 221 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.292 221 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.292 221 G C 0.029 174.926 174.900 -0.006 0.000 1.021 221 G CA 1.049 46.153 45.100 0.006 0.000 0.905 221 G HN 0.725 nan 8.290 nan 0.000 0.508 222 I N -3.052 117.505 120.570 -0.021 0.000 2.828 222 I HA 0.810 4.979 4.170 -0.001 0.000 0.302 222 I C 0.501 176.598 176.117 -0.034 0.000 1.101 222 I CA -0.773 60.510 61.300 -0.028 0.000 1.031 222 I CB 2.004 39.980 38.000 -0.040 0.000 1.231 222 I HN 0.279 nan 8.210 nan 0.000 0.427 223 S N 2.139 117.823 115.700 -0.025 0.000 2.576 223 S HA 0.101 4.570 4.470 -0.001 0.000 0.272 223 S C 0.948 175.519 174.600 -0.049 0.000 1.352 223 S CA 0.221 58.409 58.200 -0.019 0.000 1.021 223 S CB 0.895 64.091 63.200 -0.008 0.000 0.887 223 S HN 0.777 nan 8.310 nan 0.000 0.542 224 T N 1.518 116.050 114.554 -0.036 0.000 2.720 224 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 224 T C 1.875 176.524 174.700 -0.085 0.000 1.037 224 T CA 1.663 63.712 62.100 -0.084 0.000 1.144 224 T CB -0.404 68.469 68.868 0.009 0.000 0.864 224 T HN 0.731 nan 8.240 nan 0.000 0.444 225 R N 1.198 121.678 120.500 -0.035 0.000 2.083 225 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 225 R C 2.304 178.574 176.300 -0.049 0.000 1.137 225 R CA 1.512 57.594 56.100 -0.030 0.000 0.951 225 R CB -0.088 30.206 30.300 -0.010 0.000 0.851 225 R HN 0.310 nan 8.270 nan 0.000 0.434 226 K N -0.245 120.125 120.400 -0.050 0.000 2.097 226 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 226 K C 2.081 178.633 176.600 -0.081 0.000 1.050 226 K CA 1.172 57.427 56.287 -0.053 0.000 0.938 226 K CB -0.076 32.399 32.500 -0.041 0.000 0.718 226 K HN 0.248 nan 8.250 nan 0.000 0.442 227 A N 1.401 124.151 122.820 -0.115 0.000 1.933 227 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 227 A C 2.083 179.557 177.584 -0.184 0.000 1.175 227 A CA 1.229 53.166 52.037 -0.167 0.000 0.628 227 A CB -0.551 18.308 19.000 -0.236 0.000 0.814 227 A HN 0.147 nan 8.150 nan 0.000 0.444 228 L N -0.684 120.432 121.223 -0.178 0.000 2.072 228 L HA -0.148 4.192 4.340 -0.001 0.000 0.205 228 L C 2.023 178.834 176.870 -0.099 0.000 1.079 228 L CA 1.244 55.988 54.840 -0.160 0.000 0.752 228 L CB -0.660 41.320 42.059 -0.132 0.000 0.906 228 L HN 0.259 nan 8.230 nan 0.000 0.436 229 D N 0.154 120.509 120.400 -0.074 0.000 2.117 229 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 229 D C 2.130 178.402 176.300 -0.048 0.000 0.987 229 D CA 1.072 55.043 54.000 -0.049 0.000 0.829 229 D CB -0.025 40.752 40.800 -0.038 0.000 0.961 229 D HN 0.357 nan 8.370 nan 0.000 0.460 230 E N 0.161 120.325 120.200 -0.060 0.000 2.077 230 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 230 E C 2.383 178.956 176.600 -0.044 0.000 0.989 230 E CA 0.374 56.744 56.400 -0.050 0.000 0.800 230 E CB -0.069 29.594 29.700 -0.061 0.000 0.746 230 E HN 0.280 nan 8.360 nan 0.000 0.452 231 L N 0.928 122.107 121.223 -0.072 0.000 2.046 231 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 231 L C 2.368 179.220 176.870 -0.031 0.000 1.077 231 L CA 1.294 56.098 54.840 -0.060 0.000 0.747 231 L CB -0.325 41.664 42.059 -0.116 0.000 0.896 231 L HN 0.150 nan 8.230 nan 0.000 0.432 232 E N 0.005 120.184 120.200 -0.035 0.000 2.046 232 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 232 E C 2.201 178.794 176.600 -0.012 0.000 0.982 232 E CA 1.049 57.437 56.400 -0.019 0.000 0.800 232 E CB -0.162 29.526 29.700 -0.019 0.000 0.756 232 E HN 0.465 nan 8.360 nan 0.000 0.449 233 A N 1.022 123.834 122.820 -0.014 0.000 2.178 233 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 233 A C 2.150 179.731 177.584 -0.005 0.000 1.157 233 A CA 1.128 53.160 52.037 -0.009 0.000 0.689 233 A CB -0.404 18.589 19.000 -0.011 0.000 0.787 233 A HN 0.139 nan 8.150 nan 0.000 0.465 234 S N -1.697 114.003 115.700 -0.001 0.000 2.481 234 S HA 0.337 4.806 4.470 -0.001 0.000 0.231 234 S C 1.156 175.756 174.600 -0.000 0.000 0.996 234 S CA 1.587 59.791 58.200 0.008 0.000 0.942 234 S CB -0.338 62.881 63.200 0.031 0.000 0.768 234 S HN 1.712 nan 8.310 nan 0.000 0.520 235 G N 0.867 109.665 108.800 -0.003 0.000 2.341 235 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.196 235 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.196 235 G C -1.372 173.525 174.900 -0.005 0.000 1.231 235 G CA -0.574 44.523 45.100 -0.006 0.000 1.155 235 G HN 0.308 nan 8.290 nan 0.000 0.529 236 N N 1.045 119.741 118.700 -0.008 0.000 2.442 236 N HA 0.517 5.256 4.740 -0.001 0.000 0.265 236 N C -0.032 175.473 175.510 -0.007 0.000 1.138 236 N CA 0.250 53.296 53.050 -0.006 0.000 0.956 236 N CB 0.838 39.320 38.487 -0.009 0.000 1.067 236 N HN 0.548 nan 8.380 nan 0.000 0.474 237 L N 2.134 123.356 121.223 -0.001 0.000 2.330 237 L HA 0.580 4.919 4.340 -0.001 0.000 0.271 237 L C 0.937 177.807 176.870 0.001 0.000 1.013 237 L CA -1.226 53.614 54.840 0.000 0.000 0.816 237 L CB 1.176 43.238 42.059 0.006 0.000 1.287 237 L HN 0.422 nan 8.230 nan 0.000 0.435 238 I N -1.578 118.989 120.570 -0.006 0.000 2.938 238 I HA 0.068 4.237 4.170 -0.001 0.000 0.285 238 I C 1.257 177.386 176.117 0.021 0.000 1.182 238 I CA -0.329 60.965 61.300 -0.010 0.000 1.388 238 I CB 0.531 38.508 38.000 -0.038 0.000 1.390 238 I HN 0.873 nan 8.210 nan 0.000 0.600 239 E N 2.043 122.258 120.200 0.025 0.000 2.150 239 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 239 E C 1.627 178.322 176.600 0.159 0.000 0.985 239 E CA 1.176 57.620 56.400 0.073 0.000 0.814 239 E CB -0.162 29.568 29.700 0.049 0.000 0.752 239 E HN 0.805 nan 8.360 nan 0.000 0.466 240 Q N 0.851 120.734 119.800 0.140 0.000 2.061 240 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 240 Q C 2.335 178.513 176.000 0.297 0.000 0.984 240 Q CA 1.903 57.878 55.803 0.287 0.000 0.846 240 Q CB -0.280 28.473 28.738 0.025 0.000 0.902 240 Q HN 0.231 nan 8.270 nan 0.000 0.421 241 V N 0.681 120.664 119.914 0.114 0.000 2.427 241 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 241 V C 1.865 178.001 176.094 0.071 0.000 1.051 241 V CA 1.700 64.027 62.300 0.045 0.000 1.048 241 V CB -0.406 31.409 31.823 -0.014 0.000 0.666 241 V HN 0.332 nan 8.190 nan 0.000 0.456 242 K N -0.652 119.814 120.400 0.109 0.000 2.097 242 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 242 K C 2.146 178.868 176.600 0.203 0.000 1.049 242 K CA 1.994 58.353 56.287 0.119 0.000 0.933 242 K CB -0.376 32.190 32.500 0.110 0.000 0.717 242 K HN 0.657 nan 8.250 nan 0.000 0.442 243 Y N 1.495 121.878 120.300 0.140 0.000 2.181 243 Y HA -0.216 4.333 4.550 -0.002 0.000 0.288 243 Y C 1.956 178.002 175.900 0.244 0.000 1.146 243 Y CA 1.178 59.394 58.100 0.194 0.000 1.164 243 Y CB -0.030 38.567 38.460 0.229 0.000 0.982 243 Y HN -0.086 nan 8.280 nan 0.000 0.515 244 I N 0.375 120.949 120.570 0.007 0.000 2.163 244 I HA -0.372 3.798 4.170 -0.001 0.000 0.243 244 I C 2.267 178.475 176.117 0.151 0.000 1.085 244 I CA 1.729 63.016 61.300 -0.022 0.000 1.347 244 I CB -0.417 37.513 38.000 -0.118 0.000 1.044 244 I HN 0.303 nan 8.210 nan 0.000 0.408 245 I N 0.621 121.228 120.570 0.061 0.000 2.142 245 I HA -0.338 3.831 4.170 -0.001 0.000 0.240 245 I C 2.646 178.850 176.117 0.146 0.000 1.078 245 I CA 1.553 62.888 61.300 0.057 0.000 1.343 245 I CB -0.384 37.618 38.000 0.003 0.000 1.046 245 I HN 0.168 nan 8.210 nan 0.000 0.405 246 K N 0.817 121.306 120.400 0.148 0.000 2.074 246 K HA -0.271 4.049 4.320 -0.001 0.000 0.209 246 K C 2.211 178.887 176.600 0.126 0.000 1.048 246 K CA 1.859 58.229 56.287 0.139 0.000 0.926 246 K CB -0.363 32.247 32.500 0.183 0.000 0.713 246 K HN 0.173 nan 8.250 nan 0.000 0.444 247 F N 0.254 120.203 119.950 -0.002 0.000 2.095 247 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 247 F C 1.588 177.326 175.800 -0.103 0.000 1.104 247 F CA 1.553 59.489 58.000 -0.105 0.000 1.232 247 F CB -0.219 38.628 39.000 -0.254 0.000 0.987 247 F HN 0.001 nan 8.300 nan 0.000 0.475 248 F N 0.726 120.753 119.950 0.128 0.000 2.102 248 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 248 F C 2.496 178.263 175.800 -0.055 0.000 1.105 248 F CA 1.465 59.496 58.000 0.051 0.000 1.239 248 F CB -0.612 38.421 39.000 0.055 0.000 0.991 248 F HN -0.180 nan 8.300 nan 0.000 0.474 249 R N 0.047 120.621 120.500 0.124 0.000 2.075 249 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 249 R C 1.280 177.543 176.300 -0.061 0.000 1.126 249 R CA 1.480 57.597 56.100 0.028 0.000 0.963 249 R CB -0.950 29.367 30.300 0.029 0.000 0.858 249 R HN 0.264 nan 8.270 nan 0.000 0.435 250 D N 0.842 121.162 120.400 -0.134 0.000 2.355 250 D HA -0.020 4.619 4.640 -0.001 0.000 0.218 250 D C 0.468 176.564 176.300 -0.340 0.000 1.004 250 D CA 0.301 54.171 54.000 -0.216 0.000 0.880 250 D CB -0.022 40.627 40.800 -0.252 0.000 0.911 250 D HN -0.026 nan 8.370 nan 0.000 0.528 251 S N 0.721 116.198 115.700 -0.372 0.000 2.546 251 S HA -0.044 4.425 4.470 -0.001 0.000 0.290 251 S C 0.914 175.386 174.600 -0.215 0.000 1.290 251 S CA -0.236 57.716 58.200 -0.414 0.000 1.069 251 S CB 0.785 63.764 63.200 -0.368 0.000 0.846 251 S HN -0.005 nan 8.310 nan 0.000 0.495 252 D N 4.288 124.605 120.400 -0.140 0.000 2.202 252 D HA 0.049 4.688 4.640 -0.001 0.000 0.214 252 D C 1.734 178.019 176.300 -0.025 0.000 0.967 252 D CA 0.919 54.896 54.000 -0.038 0.000 0.871 252 D CB -0.012 40.827 40.800 0.065 0.000 1.020 252 D HN 0.612 nan 8.370 nan 0.000 0.474 253 R N 0.459 120.965 120.500 0.010 0.000 2.297 253 R HA 0.300 4.639 4.340 -0.001 0.000 0.197 253 R C 0.965 177.251 176.300 -0.023 0.000 0.943 253 R CA 0.399 56.497 56.100 -0.004 0.000 1.038 253 R CB 0.648 30.963 30.300 0.024 0.000 0.957 253 R HN 0.133 nan 8.270 nan 0.000 0.484 254 G N 0.355 109.131 108.800 -0.041 0.000 2.710 254 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.668 254 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.668 254 G C -0.781 174.092 174.900 -0.046 0.000 1.320 254 G CA -0.844 44.233 45.100 -0.039 0.000 0.860 254 G HN 0.004 nan 8.290 nan 0.000 0.538 255 V N 0.561 120.455 119.914 -0.034 0.000 2.547 255 V HA 0.607 4.726 4.120 -0.001 0.000 0.299 255 V C 1.133 177.257 176.094 0.051 0.000 1.040 255 V CA -0.068 62.211 62.300 -0.036 0.000 0.913 255 V CB 1.622 33.309 31.823 -0.227 0.000 0.992 255 V HN 1.125 nan 8.190 nan 0.000 0.449 256 T N 4.311 118.893 114.554 0.046 0.000 2.891 256 T HA -0.040 4.309 4.350 -0.001 0.000 0.296 256 T C 0.494 175.229 174.700 0.059 0.000 1.025 256 T CA 0.140 62.260 62.100 0.033 0.000 1.149 256 T CB -0.349 68.519 68.868 -0.000 0.000 1.007 256 T HN 0.665 nan 8.240 nan 0.000 0.528 257 N N 2.691 121.415 118.700 0.041 0.000 2.353 257 N HA -0.055 4.684 4.740 -0.001 0.000 0.248 257 N C 0.156 175.648 175.510 -0.029 0.000 1.240 257 N CA 0.255 53.336 53.050 0.051 0.000 0.862 257 N CB 0.158 38.662 38.487 0.028 0.000 1.086 257 N HN 0.571 nan 8.380 nan 0.000 0.453 258 H N 1.969 120.955 119.070 -0.140 0.000 2.652 258 H HA 0.106 4.661 4.556 -0.001 0.000 0.349 258 H C 0.581 175.810 175.328 -0.164 0.000 1.099 258 H CA -0.098 55.754 56.048 -0.328 0.000 1.417 258 H CB 0.849 30.208 29.762 -0.671 0.000 1.457 258 H HN 0.457 nan 8.280 nan 0.000 0.568 259 R N 0.000 120.350 120.500 -0.251 0.000 2.786 259 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 259 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 259 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535