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 3guy_1_E DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLDSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMXXXXXX XXXXXXXXXX FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.819 176.870 -0.085 0.000 1.165 1 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 1 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 2 I N 5.877 126.383 120.570 -0.105 0.000 2.330 2 I HA 0.389 4.558 4.170 -0.001 0.000 0.286 2 I C -0.014 176.066 176.117 -0.062 0.000 1.025 2 I CA -0.676 60.515 61.300 -0.181 0.000 1.197 2 I CB 1.262 38.979 38.000 -0.472 0.000 1.358 2 I HN 0.254 nan 8.210 nan 0.000 0.467 3 V N 7.682 127.597 119.914 0.002 0.000 2.498 3 V HA 0.389 4.508 4.120 -0.001 0.000 0.279 3 V C 0.421 176.567 176.094 0.087 0.000 1.048 3 V CA -0.290 62.066 62.300 0.094 0.000 0.967 3 V CB 1.706 33.611 31.823 0.136 0.000 0.988 3 V HN 0.431 nan 8.190 nan 0.000 0.473 4 I N 4.525 125.152 120.570 0.094 0.000 2.439 4 I HA 0.363 4.533 4.170 -0.001 0.000 0.285 4 I C 0.362 176.528 176.117 0.082 0.000 1.021 4 I CA -0.358 60.992 61.300 0.082 0.000 1.091 4 I CB 2.194 40.232 38.000 0.063 0.000 1.242 4 I HN 0.703 nan 8.210 nan 0.000 0.439 5 T N 1.245 115.858 114.554 0.098 0.000 2.918 5 T HA 0.536 4.885 4.350 -0.001 0.000 0.283 5 T C 1.028 175.719 174.700 -0.014 0.000 1.001 5 T CA 0.188 62.326 62.100 0.064 0.000 1.041 5 T CB 1.648 70.599 68.868 0.139 0.000 1.028 5 T HN 1.052 nan 8.240 nan 0.000 0.511 6 G N 0.409 109.192 108.800 -0.028 0.000 2.273 6 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.280 6 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.280 6 G C 0.656 175.543 174.900 -0.021 0.000 1.047 6 G CA 0.101 45.177 45.100 -0.039 0.000 0.869 6 G HN 1.546 nan 8.290 nan 0.000 0.502 7 A N -0.613 122.198 122.820 -0.014 0.000 2.345 7 A HA 0.624 4.944 4.320 -0.001 0.000 0.225 7 A C 2.208 179.767 177.584 -0.042 0.000 1.243 7 A CA 1.502 53.528 52.037 -0.018 0.000 0.875 7 A CB -0.063 18.929 19.000 -0.013 0.000 0.929 7 A HN 0.689 nan 8.150 nan 0.000 0.502 8 S N 0.352 116.028 115.700 -0.040 0.000 2.400 8 S HA -0.034 4.435 4.470 -0.001 0.000 0.232 8 S C 0.954 175.527 174.600 -0.046 0.000 1.025 8 S CA 1.202 59.371 58.200 -0.051 0.000 0.993 8 S CB -0.210 62.969 63.200 -0.034 0.000 0.808 8 S HN 0.977 nan 8.310 nan 0.000 0.478 9 S N -2.518 113.164 115.700 -0.031 0.000 2.636 9 S HA 0.627 5.096 4.470 -0.001 0.000 0.266 9 S C 0.195 174.786 174.600 -0.015 0.000 1.147 9 S CA -0.561 57.624 58.200 -0.025 0.000 0.815 9 S CB 0.763 63.949 63.200 -0.022 0.000 1.119 9 S HN 0.897 nan 8.310 nan 0.000 0.470 10 G N 0.850 109.643 108.800 -0.011 0.000 2.574 10 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.286 10 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.286 10 G C 0.583 175.486 174.900 0.005 0.000 1.212 10 G CA 0.568 45.667 45.100 -0.003 0.000 0.979 10 G HN 1.601 nan 8.290 nan 0.000 0.557 11 L N 1.947 123.178 121.223 0.013 0.000 2.056 11 L HA 0.227 4.567 4.340 -0.001 0.000 0.207 11 L C 3.083 179.970 176.870 0.029 0.000 1.078 11 L CA 3.318 58.172 54.840 0.024 0.000 0.749 11 L CB -1.227 40.851 42.059 0.032 0.000 0.901 11 L HN 1.082 nan 8.230 nan 0.000 0.433 12 G N -0.973 107.840 108.800 0.022 0.000 2.459 12 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 12 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 12 G C 1.626 176.546 174.900 0.032 0.000 1.183 12 G CA 1.015 46.134 45.100 0.032 0.000 0.776 12 G HN 0.626 nan 8.290 nan 0.000 0.552 13 A N 0.499 123.323 122.820 0.007 0.000 1.908 13 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 13 A C 2.265 179.849 177.584 -0.000 0.000 1.181 13 A CA 2.084 54.117 52.037 -0.006 0.000 0.627 13 A CB -0.322 18.664 19.000 -0.023 0.000 0.818 13 A HN 0.322 nan 8.150 nan 0.000 0.445 14 E N -0.152 120.049 120.200 0.001 0.000 2.107 14 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 14 E C 2.077 178.663 176.600 -0.024 0.000 0.982 14 E CA 0.665 57.056 56.400 -0.014 0.000 0.809 14 E CB -0.403 29.290 29.700 -0.011 0.000 0.756 14 E HN 0.675 nan 8.360 nan 0.000 0.459 15 L N 0.662 121.895 121.223 0.016 0.000 2.046 15 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 15 L C 2.557 179.499 176.870 0.121 0.000 1.077 15 L CA 1.190 56.053 54.840 0.038 0.000 0.747 15 L CB -0.548 41.608 42.059 0.162 0.000 0.896 15 L HN 0.064 nan 8.230 nan 0.000 0.432 16 A N 0.208 123.113 122.820 0.143 0.000 1.892 16 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 16 A C 2.303 179.938 177.584 0.084 0.000 1.188 16 A CA 2.068 54.194 52.037 0.147 0.000 0.631 16 A CB -0.446 18.590 19.000 0.061 0.000 0.822 16 A HN 0.353 nan 8.150 nan 0.000 0.447 17 K N -0.500 119.905 120.400 0.009 0.000 2.097 17 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 17 K C 1.854 178.410 176.600 -0.074 0.000 1.049 17 K CA 1.367 57.638 56.287 -0.027 0.000 0.933 17 K CB -0.352 32.123 32.500 -0.042 0.000 0.717 17 K HN 0.506 nan 8.250 nan 0.000 0.442 18 L N -0.591 120.529 121.223 -0.172 0.000 2.072 18 L HA -0.160 4.179 4.340 -0.001 0.000 0.205 18 L C 2.219 178.890 176.870 -0.331 0.000 1.079 18 L CA 1.195 55.802 54.840 -0.389 0.000 0.752 18 L CB -0.533 41.051 42.059 -0.791 0.000 0.906 18 L HN 0.131 nan 8.230 nan 0.000 0.436 19 Y N 0.354 120.575 120.300 -0.131 0.000 2.181 19 Y HA -0.293 4.257 4.550 -0.001 0.000 0.288 19 Y C 2.405 178.311 175.900 0.010 0.000 1.146 19 Y CA 1.722 59.831 58.100 0.015 0.000 1.164 19 Y CB -0.543 37.953 38.460 0.061 0.000 0.982 19 Y HN 0.266 nan 8.280 nan 0.000 0.515 20 D N -0.418 120.072 120.400 0.150 0.000 2.097 20 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 20 D C 2.217 178.546 176.300 0.048 0.000 0.989 20 D CA 1.431 55.481 54.000 0.083 0.000 0.827 20 D CB -0.259 40.570 40.800 0.048 0.000 0.966 20 D HN 0.227 nan 8.370 nan 0.000 0.456 21 A N 0.073 122.899 122.820 0.011 0.000 2.076 21 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 21 A C 1.816 179.411 177.584 0.017 0.000 1.160 21 A CA 1.342 53.377 52.037 -0.003 0.000 0.653 21 A CB -0.512 18.464 19.000 -0.039 0.000 0.801 21 A HN 0.392 nan 8.150 nan 0.000 0.455 22 E N -1.667 118.561 120.200 0.046 0.000 2.489 22 E HA 0.280 4.629 4.350 -0.001 0.000 0.193 22 E C 1.066 177.713 176.600 0.078 0.000 1.057 22 E CA 0.241 56.687 56.400 0.075 0.000 0.866 22 E CB -0.033 29.746 29.700 0.133 0.000 0.916 22 E HN 0.721 nan 8.360 nan 0.000 0.500 23 G N 2.010 110.852 108.800 0.069 0.000 2.157 23 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.239 23 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.239 23 G C 0.031 174.971 174.900 0.067 0.000 0.982 23 G CA -0.120 45.016 45.100 0.059 0.000 0.650 23 G HN 0.143 nan 8.290 nan 0.000 0.527 24 K N 0.652 121.109 120.400 0.095 0.000 2.172 24 K HA 0.697 5.016 4.320 -0.001 0.000 0.276 24 K C 0.618 177.256 176.600 0.064 0.000 1.013 24 K CA 0.044 56.382 56.287 0.085 0.000 0.913 24 K CB 1.659 34.235 32.500 0.127 0.000 1.055 24 K HN 0.475 nan 8.250 nan 0.000 0.461 25 A N 2.077 124.921 122.820 0.040 0.000 2.440 25 A HA 0.271 4.590 4.320 -0.001 0.000 0.251 25 A C 0.184 177.787 177.584 0.032 0.000 1.089 25 A CA -0.208 51.853 52.037 0.041 0.000 0.779 25 A CB -0.023 19.000 19.000 0.038 0.000 1.022 25 A HN 0.753 nan 8.150 nan 0.000 0.492 26 T N -0.668 113.917 114.554 0.051 0.000 2.942 26 T HA 0.621 4.970 4.350 -0.001 0.000 0.289 26 T C -0.974 173.800 174.700 0.123 0.000 1.044 26 T CA -0.493 61.638 62.100 0.051 0.000 1.023 26 T CB 1.303 70.193 68.868 0.037 0.000 1.123 26 T HN 0.639 nan 8.240 nan 0.000 0.512 27 Y N 1.007 121.301 120.300 -0.010 0.000 2.329 27 Y HA 0.606 5.156 4.550 -0.001 0.000 0.328 27 Y C -1.488 174.417 175.900 0.008 0.000 0.992 27 Y CA -1.227 56.876 58.100 0.004 0.000 1.151 27 Y CB 1.152 39.596 38.460 -0.026 0.000 1.150 27 Y HN 0.717 nan 8.280 nan 0.000 0.450 28 L N 5.425 126.501 121.223 -0.246 0.000 2.325 28 L HA 0.653 4.993 4.340 -0.001 0.000 0.278 28 L C -0.014 176.785 176.870 -0.117 0.000 1.023 28 L CA -0.753 54.024 54.840 -0.106 0.000 0.811 28 L CB 1.985 43.988 42.059 -0.092 0.000 1.249 28 L HN 0.611 nan 8.230 nan 0.000 0.431 29 T N 0.905 115.452 114.554 -0.011 0.000 2.916 29 T HA 0.878 5.227 4.350 -0.001 0.000 0.292 29 T C -0.383 174.324 174.700 0.011 0.000 1.055 29 T CA -0.109 61.998 62.100 0.011 0.000 1.009 29 T CB 2.059 70.954 68.868 0.044 0.000 1.118 29 T HN 0.903 nan 8.240 nan 0.000 0.497 30 G N 1.524 110.334 108.800 0.017 0.000 2.428 30 G HA2 0.341 4.300 3.960 -0.001 0.000 0.304 30 G HA3 0.341 4.300 3.960 -0.001 0.000 0.304 30 G C -0.013 174.897 174.900 0.017 0.000 1.303 30 G CA -0.577 44.529 45.100 0.010 0.000 0.825 30 G HN 0.617 nan 8.290 nan 0.000 0.484 31 R N -0.660 119.847 120.500 0.011 0.000 2.112 31 R HA 0.181 4.520 4.340 -0.001 0.000 0.216 31 R C 1.183 177.490 176.300 0.012 0.000 1.080 31 R CA 0.790 56.898 56.100 0.014 0.000 0.996 31 R CB 0.036 30.342 30.300 0.011 0.000 0.902 31 R HN 0.349 nan 8.270 nan 0.000 0.449 32 S N 1.108 116.810 115.700 0.004 0.000 2.411 32 S HA 0.021 4.490 4.470 -0.001 0.000 0.294 32 S C 0.869 175.475 174.600 0.011 0.000 1.115 32 S CA -0.459 57.743 58.200 0.003 0.000 1.071 32 S CB 1.375 64.569 63.200 -0.010 0.000 0.967 32 S HN 0.191 nan 8.310 nan 0.000 0.488 33 E N 4.736 124.957 120.200 0.036 0.000 2.070 33 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 33 E C 1.858 178.486 176.600 0.047 0.000 1.004 33 E CA 2.627 59.076 56.400 0.081 0.000 0.805 33 E CB -0.610 29.136 29.700 0.077 0.000 0.744 33 E HN 0.715 nan 8.360 nan 0.000 0.451 34 S N -0.448 115.259 115.700 0.013 0.000 2.406 34 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 34 S C 1.928 176.495 174.600 -0.055 0.000 1.020 34 S CA 1.045 59.238 58.200 -0.012 0.000 0.965 34 S CB -0.234 62.963 63.200 -0.006 0.000 0.798 34 S HN 0.256 nan 8.310 nan 0.000 0.488 35 K N 1.113 121.479 120.400 -0.058 0.000 2.062 35 K HA 0.216 4.535 4.320 -0.001 0.000 0.205 35 K C 2.080 178.594 176.600 -0.142 0.000 1.051 35 K CA 1.006 57.245 56.287 -0.079 0.000 0.941 35 K CB -0.445 32.022 32.500 -0.055 0.000 0.719 35 K HN 0.287 nan 8.250 nan 0.000 0.440 36 L N 0.763 121.881 121.223 -0.175 0.000 2.042 36 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 36 L C 2.654 179.149 176.870 -0.625 0.000 1.076 36 L CA 1.232 55.870 54.840 -0.337 0.000 0.749 36 L CB -0.542 41.358 42.059 -0.263 0.000 0.893 36 L HN 0.235 nan 8.230 nan 0.000 0.432 37 S N -0.834 114.534 115.700 -0.553 0.000 2.374 37 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 37 S C 2.005 176.439 174.600 -0.277 0.000 1.037 37 S CA 2.207 60.129 58.200 -0.464 0.000 1.024 37 S CB -0.302 62.824 63.200 -0.123 0.000 0.861 37 S HN 0.455 nan 8.310 nan 0.000 0.456 38 T N 1.591 116.032 114.554 -0.188 0.000 2.746 38 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 38 T C 1.847 176.467 174.700 -0.133 0.000 1.039 38 T CA 1.590 63.615 62.100 -0.124 0.000 1.142 38 T CB -0.487 68.329 68.868 -0.085 0.000 0.866 38 T HN 0.308 nan 8.240 nan 0.000 0.444 39 V N 1.248 121.063 119.914 -0.166 0.000 2.307 39 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 39 V C 2.797 178.803 176.094 -0.146 0.000 1.045 39 V CA 1.851 64.070 62.300 -0.136 0.000 1.024 39 V CB -1.156 30.587 31.823 -0.132 0.000 0.651 39 V HN 0.471 nan 8.190 nan 0.000 0.449 40 T N 0.617 115.029 114.554 -0.237 0.000 2.803 40 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 40 T C 1.737 176.375 174.700 -0.103 0.000 1.052 40 T CA 1.558 63.539 62.100 -0.199 0.000 1.136 40 T CB -0.420 68.221 68.868 -0.379 0.000 0.864 40 T HN 0.437 nan 8.240 nan 0.000 0.467 41 N N 0.581 119.221 118.700 -0.101 0.000 2.453 41 N HA -0.039 4.700 4.740 -0.001 0.000 0.183 41 N C 1.565 177.052 175.510 -0.038 0.000 1.041 41 N CA 0.549 53.568 53.050 -0.052 0.000 0.900 41 N CB -0.538 37.921 38.487 -0.048 0.000 0.961 41 N HN 0.472 nan 8.380 nan 0.000 0.443 42 C N 0.189 119.461 119.300 -0.046 0.000 2.562 42 C HA 0.251 4.711 4.460 -0.001 0.000 0.266 42 C C 1.011 175.988 174.990 -0.022 0.000 1.382 42 C CA -0.512 58.486 59.018 -0.032 0.000 1.742 42 C CB -1.217 26.502 27.740 -0.036 0.000 1.812 42 C HN 0.212 nan 8.230 nan 0.000 0.559 43 L N 0.925 122.135 121.223 -0.021 0.000 2.334 43 L HA 0.361 4.701 4.340 -0.001 0.000 0.273 43 L C 1.062 177.934 176.870 0.004 0.000 1.013 43 L CA 0.064 54.900 54.840 -0.007 0.000 0.816 43 L CB 1.613 43.669 42.059 -0.006 0.000 1.278 43 L HN 0.096 nan 8.230 nan 0.000 0.431 44 S N -0.754 114.953 115.700 0.011 0.000 2.512 44 S HA 0.128 4.597 4.470 -0.001 0.000 0.216 44 S C 0.680 175.294 174.600 0.023 0.000 1.006 44 S CA -0.276 57.933 58.200 0.015 0.000 0.915 44 S CB 0.120 63.328 63.200 0.013 0.000 0.824 44 S HN 0.712 nan 8.310 nan 0.000 0.497 45 N N 2.119 120.837 118.700 0.029 0.000 2.197 45 N HA 0.150 4.889 4.740 -0.001 0.000 0.228 45 N C -0.566 174.970 175.510 0.044 0.000 1.212 45 N CA -0.127 52.945 53.050 0.037 0.000 0.883 45 N CB 0.186 38.698 38.487 0.042 0.000 1.107 45 N HN 0.515 nan 8.380 nan 0.000 0.519 46 N N 1.601 120.326 118.700 0.042 0.000 2.492 46 N HA 0.012 4.752 4.740 -0.001 0.000 0.262 46 N C 0.750 176.299 175.510 0.065 0.000 1.202 46 N CA 0.231 53.311 53.050 0.050 0.000 0.926 46 N CB 1.333 39.843 38.487 0.038 0.000 1.078 46 N HN -0.121 nan 8.380 nan 0.000 0.454 47 V N 0.121 120.087 119.914 0.088 0.000 3.085 47 V HA 0.601 4.720 4.120 -0.001 0.000 0.345 47 V C 0.565 176.752 176.094 0.154 0.000 1.397 47 V CA 0.119 62.484 62.300 0.109 0.000 1.165 47 V CB -0.371 31.518 31.823 0.111 0.000 1.153 47 V HN 0.841 nan 8.190 nan 0.000 0.495 48 G N 0.264 109.101 108.800 0.062 0.000 2.321 48 G HA2 0.430 4.390 3.960 -0.001 0.000 0.339 48 G HA3 0.430 4.390 3.960 -0.001 0.000 0.339 48 G C -1.416 173.159 174.900 -0.542 0.000 1.518 48 G CA -0.149 44.874 45.100 -0.127 0.000 0.994 48 G HN 1.525 nan 8.290 nan 0.000 0.668 49 Y N -1.664 118.229 120.300 -0.678 0.000 2.624 49 Y HA 0.909 5.458 4.550 -0.001 0.000 0.334 49 Y C -0.764 174.901 175.900 -0.391 0.000 1.155 49 Y CA -1.534 56.151 58.100 -0.692 0.000 1.046 49 Y CB 1.735 39.982 38.460 -0.354 0.000 1.316 49 Y HN 0.817 nan 8.280 nan 0.000 0.457 50 R N 2.071 122.505 120.500 -0.110 0.000 2.572 50 R HA 0.712 5.051 4.340 -0.001 0.000 0.273 50 R C -1.515 174.810 176.300 0.042 0.000 1.168 50 R CA -0.541 55.541 56.100 -0.030 0.000 1.021 50 R CB 1.688 32.012 30.300 0.040 0.000 1.249 50 R HN 1.223 nan 8.270 nan 0.000 0.423 51 A N 4.347 127.201 122.820 0.056 0.000 2.488 51 A HA 0.457 4.776 4.320 -0.001 0.000 0.249 51 A C -0.364 177.238 177.584 0.030 0.000 1.083 51 A CA 0.089 52.153 52.037 0.045 0.000 0.768 51 A CB 0.364 19.390 19.000 0.043 0.000 1.017 51 A HN 0.624 nan 8.150 nan 0.000 0.496 52 R N 1.515 122.033 120.500 0.029 0.000 2.626 52 R HA 0.261 4.600 4.340 -0.001 0.000 0.274 52 R C -1.850 174.469 176.300 0.032 0.000 1.031 52 R CA -0.793 55.323 56.100 0.028 0.000 0.898 52 R CB 1.874 32.193 30.300 0.032 0.000 1.222 52 R HN 0.847 nan 8.270 nan 0.000 0.455 53 D N 2.957 123.374 120.400 0.028 0.000 2.380 53 D HA 0.155 4.794 4.640 -0.001 0.000 0.230 53 D C 0.859 177.188 176.300 0.049 0.000 1.154 53 D CA -0.284 53.736 54.000 0.033 0.000 0.859 53 D CB 0.814 41.626 40.800 0.020 0.000 1.045 53 D HN 0.475 nan 8.370 nan 0.000 0.495 54 L N 3.061 124.328 121.223 0.072 0.000 2.465 54 L HA 0.042 4.381 4.340 -0.001 0.000 0.224 54 L C 2.176 179.106 176.870 0.100 0.000 1.145 54 L CA 0.516 55.420 54.840 0.106 0.000 0.834 54 L CB -0.215 41.939 42.059 0.157 0.000 0.944 54 L HN 0.460 nan 8.230 nan 0.000 0.451 55 A N -0.661 122.204 122.820 0.076 0.000 2.119 55 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 55 A C 1.454 179.084 177.584 0.076 0.000 1.153 55 A CA 0.739 52.819 52.037 0.071 0.000 0.692 55 A CB -0.169 18.862 19.000 0.051 0.000 0.799 55 A HN 0.320 nan 8.150 nan 0.000 0.458 56 S N -0.381 115.352 115.700 0.055 0.000 2.438 56 S HA 0.356 4.825 4.470 -0.001 0.000 0.293 56 S C 0.928 175.536 174.600 0.013 0.000 1.141 56 S CA -0.016 58.194 58.200 0.015 0.000 1.080 56 S CB 0.345 63.525 63.200 -0.034 0.000 0.978 56 S HN 0.662 nan 8.310 nan 0.000 0.479 57 H N 3.765 122.854 119.070 0.031 0.000 2.457 57 H HA 0.034 4.589 4.556 -0.001 0.000 0.294 57 H C 1.625 176.974 175.328 0.036 0.000 1.064 57 H CA 1.442 57.509 56.048 0.033 0.000 1.330 57 H CB -0.253 29.520 29.762 0.018 0.000 1.395 57 H HN 0.603 nan 8.280 nan 0.000 0.541 58 Q N 1.013 120.513 119.800 -0.500 0.000 2.050 58 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 58 Q C 2.243 178.191 176.000 -0.086 0.000 0.980 58 Q CA 1.852 57.503 55.803 -0.253 0.000 0.840 58 Q CB -0.043 28.530 28.738 -0.276 0.000 0.898 58 Q HN 0.656 nan 8.270 nan 0.000 0.424 59 E N -0.235 119.923 120.200 -0.070 0.000 2.110 59 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 59 E C 1.979 178.596 176.600 0.027 0.000 0.988 59 E CA 1.350 57.740 56.400 -0.015 0.000 0.804 59 E CB 0.028 29.722 29.700 -0.009 0.000 0.745 59 E HN 0.167 nan 8.360 nan 0.000 0.458 60 V N 1.577 121.530 119.914 0.065 0.000 2.358 60 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 60 V C 2.454 178.671 176.094 0.204 0.000 1.047 60 V CA 1.971 64.361 62.300 0.150 0.000 1.035 60 V CB -0.557 31.380 31.823 0.190 0.000 0.658 60 V HN 0.326 nan 8.190 nan 0.000 0.452 61 E N -0.121 120.162 120.200 0.140 0.000 2.085 61 E HA -0.299 4.050 4.350 -0.001 0.000 0.194 61 E C 2.222 178.884 176.600 0.104 0.000 0.994 61 E CA 1.495 57.970 56.400 0.126 0.000 0.801 61 E CB -0.068 29.677 29.700 0.076 0.000 0.743 61 E HN 0.515 nan 8.360 nan 0.000 0.453 62 Q N 0.457 120.289 119.800 0.054 0.000 2.123 62 Q HA -0.106 4.234 4.340 -0.001 0.000 0.199 62 Q C 2.328 178.330 176.000 0.004 0.000 0.966 62 Q CA 0.655 56.472 55.803 0.023 0.000 0.845 62 Q CB -0.514 28.226 28.738 0.002 0.000 0.907 62 Q HN 0.331 nan 8.270 nan 0.000 0.439 63 L N -0.097 121.115 121.223 -0.018 0.000 2.021 63 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 63 L C 1.863 178.575 176.870 -0.265 0.000 1.074 63 L CA 1.920 56.671 54.840 -0.148 0.000 0.760 63 L CB -0.693 41.215 42.059 -0.253 0.000 0.889 63 L HN 0.073 nan 8.230 nan 0.000 0.433 64 F N -0.680 119.277 119.950 0.012 0.000 2.387 64 F HA 0.012 4.538 4.527 -0.001 0.000 0.294 64 F C 2.451 178.251 175.800 -0.000 0.000 1.093 64 F CA 0.959 58.973 58.000 0.023 0.000 1.420 64 F CB -0.492 38.548 39.000 0.067 0.000 1.086 64 F HN 0.147 nan 8.300 nan 0.000 0.531 65 E N 0.402 120.685 120.200 0.137 0.000 2.097 65 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 65 E C 1.879 178.490 176.600 0.018 0.000 1.000 65 E CA 1.466 57.903 56.400 0.062 0.000 0.804 65 E CB -0.224 29.497 29.700 0.036 0.000 0.740 65 E HN 0.184 nan 8.360 nan 0.000 0.454 66 Q N -0.219 119.565 119.800 -0.025 0.000 2.472 66 Q HA 0.099 4.438 4.340 -0.001 0.000 0.208 66 Q C 0.223 176.153 176.000 -0.117 0.000 0.958 66 Q CA 0.160 55.927 55.803 -0.060 0.000 0.932 66 Q CB -0.058 28.645 28.738 -0.058 0.000 1.007 66 Q HN 0.359 nan 8.270 nan 0.000 0.508 67 L N 1.415 122.552 121.223 -0.145 0.000 2.456 67 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 67 L C 0.913 177.731 176.870 -0.087 0.000 1.189 67 L CA -0.140 54.578 54.840 -0.203 0.000 0.846 67 L CB 0.390 42.347 42.059 -0.170 0.000 1.111 67 L HN -0.097 nan 8.230 nan 0.000 0.475 68 D N 0.023 120.368 120.400 -0.092 0.000 2.350 68 D HA 0.030 4.669 4.640 -0.001 0.000 0.213 68 D C 0.417 176.702 176.300 -0.026 0.000 1.031 68 D CA 0.443 54.418 54.000 -0.041 0.000 0.861 68 D CB 0.467 41.248 40.800 -0.031 0.000 0.926 68 D HN 0.597 nan 8.370 nan 0.000 0.520 69 S N -0.857 114.821 115.700 -0.037 0.000 2.651 69 S HA 0.541 5.011 4.470 -0.001 0.000 0.279 69 S C -0.352 174.225 174.600 -0.039 0.000 1.148 69 S CA -0.932 57.252 58.200 -0.028 0.000 0.837 69 S CB 1.606 64.785 63.200 -0.035 0.000 1.138 69 S HN -0.058 nan 8.310 nan 0.000 0.478 70 I N 2.375 122.913 120.570 -0.053 0.000 2.471 70 I HA 0.271 4.440 4.170 -0.001 0.000 0.286 70 I C -2.218 173.756 176.117 -0.237 0.000 1.079 70 I CA -1.821 59.384 61.300 -0.158 0.000 1.398 70 I CB 0.349 38.290 38.000 -0.099 0.000 1.403 70 I HN 0.443 nan 8.210 nan 0.000 0.530 71 P HA 0.057 nan 4.420 nan 0.000 0.268 71 P C 0.309 177.469 177.300 -0.234 0.000 1.205 71 P CA -0.197 62.753 63.100 -0.250 0.000 0.771 71 P CB 0.732 32.293 31.700 -0.232 0.000 0.858 72 S N -0.164 115.448 115.700 -0.147 0.000 2.456 72 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 72 S C 0.538 175.076 174.600 -0.104 0.000 1.035 72 S CA 0.489 58.619 58.200 -0.117 0.000 0.940 72 S CB -0.284 62.869 63.200 -0.079 0.000 0.799 72 S HN 0.477 nan 8.310 nan 0.000 0.508 73 T N 1.730 116.221 114.554 -0.105 0.000 2.916 73 T HA 0.643 4.992 4.350 -0.001 0.000 0.298 73 T C -1.357 173.308 174.700 -0.058 0.000 1.031 73 T CA -0.559 61.494 62.100 -0.080 0.000 0.993 73 T CB 2.213 71.020 68.868 -0.102 0.000 1.045 73 T HN 0.031 nan 8.240 nan 0.000 0.454 74 V N 3.068 122.982 119.914 -0.000 0.000 2.444 74 V HA 0.507 4.626 4.120 -0.001 0.000 0.294 74 V C -0.377 175.774 176.094 0.095 0.000 1.022 74 V CA -0.809 61.535 62.300 0.073 0.000 0.850 74 V CB 1.848 33.759 31.823 0.148 0.000 0.992 74 V HN 0.743 nan 8.190 nan 0.000 0.426 75 V N 3.950 123.928 119.914 0.107 0.000 2.370 75 V HA 0.346 4.465 4.120 -0.001 0.000 0.279 75 V C -0.362 175.838 176.094 0.175 0.000 1.029 75 V CA -0.613 61.767 62.300 0.133 0.000 0.870 75 V CB 1.219 33.121 31.823 0.133 0.000 0.984 75 V HN 0.930 nan 8.190 nan 0.000 0.451 76 H N 3.676 122.793 119.070 0.079 0.000 2.685 76 H HA 0.415 4.971 4.556 -0.001 0.000 0.286 76 H C 0.795 176.160 175.328 0.063 0.000 1.102 76 H CA 0.101 56.197 56.048 0.079 0.000 1.254 76 H CB 1.243 31.048 29.762 0.073 0.000 1.397 76 H HN 0.660 nan 8.280 nan 0.000 0.473 77 S N 3.108 118.664 115.700 -0.240 0.000 2.730 77 S HA 0.418 4.887 4.470 -0.001 0.000 0.244 77 S C 0.660 175.116 174.600 -0.240 0.000 1.022 77 S CA -0.159 57.932 58.200 -0.182 0.000 1.014 77 S CB 0.064 63.238 63.200 -0.044 0.000 0.963 77 S HN 0.664 nan 8.310 nan 0.000 0.540 78 A N 0.774 123.319 122.820 -0.458 0.000 2.477 78 A HA 0.719 5.039 4.320 -0.001 0.000 0.246 78 A C 0.827 178.315 177.584 -0.161 0.000 1.078 78 A CA 0.372 52.252 52.037 -0.261 0.000 0.770 78 A CB -0.313 18.560 19.000 -0.211 0.000 1.011 78 A HN 1.426 nan 8.150 nan 0.000 0.494 79 G N -0.213 108.570 108.800 -0.029 0.000 2.316 79 G HA2 0.640 4.599 3.960 -0.001 0.000 0.296 79 G HA3 0.640 4.599 3.960 -0.001 0.000 0.296 79 G C -0.752 174.192 174.900 0.075 0.000 1.399 79 G CA 0.215 45.342 45.100 0.046 0.000 0.833 79 G HN 2.129 nan 8.290 nan 0.000 0.565 80 S N -1.626 114.150 115.700 0.126 0.000 2.615 80 S HA 0.916 5.385 4.470 -0.001 0.000 0.269 80 S C -0.160 174.529 174.600 0.148 0.000 1.161 80 S CA 0.000 58.264 58.200 0.106 0.000 0.817 80 S CB 1.523 64.755 63.200 0.053 0.000 1.131 80 S HN 2.244 nan 8.310 nan 0.000 0.467 81 G N -0.438 108.372 108.800 0.017 0.000 2.498 81 G HA2 0.719 4.678 3.960 -0.001 0.000 0.312 81 G HA3 0.719 4.678 3.960 -0.001 0.000 0.312 81 G C -2.100 172.596 174.900 -0.341 0.000 1.230 81 G CA -0.847 44.077 45.100 -0.293 0.000 0.968 81 G HN 1.066 nan 8.290 nan 0.000 0.481 82 Y N 0.157 119.782 120.300 -1.124 0.000 2.465 82 Y HA 0.623 5.172 4.550 -0.001 0.000 0.323 82 Y C -2.052 173.215 175.900 -1.055 0.000 1.191 82 Y CA -1.664 56.000 58.100 -0.727 0.000 1.082 82 Y CB 1.348 39.626 38.460 -0.303 0.000 1.334 82 Y HN 0.543 nan 8.280 nan 0.000 0.449 83 F N 2.592 122.148 119.950 -0.656 0.000 2.662 83 F HA 0.909 5.435 4.527 -0.001 0.000 0.312 83 F C 0.339 175.840 175.800 -0.498 0.000 1.113 83 F CA -0.663 57.082 58.000 -0.426 0.000 0.951 83 F CB 2.499 41.340 39.000 -0.265 0.000 1.344 83 F HN 0.734 nan 8.300 nan 0.000 0.462 84 G N 0.752 109.511 108.800 -0.068 0.000 2.312 84 G HA2 0.257 4.216 3.960 -0.001 0.000 0.347 84 G HA3 0.257 4.216 3.960 -0.001 0.000 0.347 84 G C -1.820 173.059 174.900 -0.035 0.000 1.564 84 G CA -1.339 43.701 45.100 -0.100 0.000 0.981 84 G HN 0.711 nan 8.290 nan 0.000 0.678 85 L N 1.403 122.615 121.223 -0.019 0.000 2.483 85 L HA 0.117 4.456 4.340 -0.001 0.000 0.276 85 L C 2.129 179.000 176.870 0.001 0.000 1.213 85 L CA -0.687 54.151 54.840 -0.003 0.000 0.843 85 L CB 0.543 42.600 42.059 -0.002 0.000 1.107 85 L HN 0.660 nan 8.230 nan 0.000 0.487 86 L N 2.727 123.956 121.223 0.010 0.000 2.042 86 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 86 L C 2.566 179.451 176.870 0.026 0.000 1.076 86 L CA 1.752 56.604 54.840 0.021 0.000 0.749 86 L CB -0.721 41.347 42.059 0.015 0.000 0.893 86 L HN 0.877 nan 8.230 nan 0.000 0.432 87 Q N -1.242 118.568 119.800 0.018 0.000 2.364 87 Q HA -0.183 4.156 4.340 -0.001 0.000 0.207 87 Q C 1.307 177.322 176.000 0.026 0.000 0.970 87 Q CA 1.319 57.134 55.803 0.020 0.000 0.888 87 Q CB -0.488 28.258 28.738 0.013 0.000 0.951 87 Q HN 0.521 nan 8.270 nan 0.000 0.469 88 E N 0.997 121.211 120.200 0.023 0.000 2.400 88 E HA 0.102 4.451 4.350 -0.001 0.000 0.195 88 E C 0.136 176.769 176.600 0.055 0.000 1.012 88 E CA 0.167 56.583 56.400 0.026 0.000 0.875 88 E CB 0.183 29.886 29.700 0.005 0.000 0.859 88 E HN 0.535 nan 8.360 nan 0.000 0.498 89 Q N 1.455 121.299 119.800 0.074 0.000 2.337 89 Q HA 0.024 4.364 4.340 -0.001 0.000 0.270 89 Q C -0.090 176.028 176.000 0.196 0.000 1.002 89 Q CA 0.032 55.951 55.803 0.193 0.000 0.888 89 Q CB 0.562 29.436 28.738 0.228 0.000 1.222 89 Q HN -0.053 nan 8.270 nan 0.000 0.400 90 D N 3.321 123.875 120.400 0.256 0.000 2.317 90 D HA 0.089 4.728 4.640 -0.001 0.000 0.252 90 D C -1.884 174.431 176.300 0.024 0.000 1.174 90 D CA -2.230 51.830 54.000 0.100 0.000 0.866 90 D CB 1.329 42.169 40.800 0.066 0.000 1.127 90 D HN 0.172 nan 8.370 nan 0.000 0.467 91 P HA -0.137 nan 4.420 nan 0.000 0.216 91 P C 0.836 178.104 177.300 -0.053 0.000 1.150 91 P CA 1.160 64.254 63.100 -0.010 0.000 0.837 91 P CB 0.264 31.963 31.700 -0.001 0.000 0.786 92 E N -0.488 119.674 120.200 -0.063 0.000 2.153 92 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 92 E C 2.117 178.625 176.600 -0.155 0.000 0.988 92 E CA 0.907 57.257 56.400 -0.084 0.000 0.811 92 E CB -0.281 29.381 29.700 -0.064 0.000 0.746 92 E HN 0.452 nan 8.360 nan 0.000 0.466 93 Q N 0.011 119.654 119.800 -0.262 0.000 2.187 93 Q HA -0.036 4.304 4.340 -0.001 0.000 0.199 93 Q C 2.300 177.991 176.000 -0.515 0.000 0.957 93 Q CA 0.581 56.071 55.803 -0.522 0.000 0.857 93 Q CB 0.117 28.246 28.738 -1.014 0.000 0.929 93 Q HN 0.376 nan 8.270 nan 0.000 0.453 94 I N 0.920 121.308 120.570 -0.304 0.000 2.208 94 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 94 I C 2.554 178.620 176.117 -0.085 0.000 1.097 94 I CA 1.136 62.368 61.300 -0.112 0.000 1.363 94 I CB -0.174 37.825 38.000 -0.002 0.000 1.051 94 I HN 0.184 nan 8.210 nan 0.000 0.413 95 Q N 0.925 120.674 119.800 -0.086 0.000 2.050 95 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 95 Q C 2.141 178.109 176.000 -0.054 0.000 0.980 95 Q CA 2.417 58.188 55.803 -0.053 0.000 0.840 95 Q CB -0.559 28.153 28.738 -0.044 0.000 0.898 95 Q HN 0.384 nan 8.270 nan 0.000 0.424 96 T N 1.073 115.574 114.554 -0.089 0.000 2.699 96 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 96 T C 1.604 176.272 174.700 -0.054 0.000 1.036 96 T CA 1.339 63.393 62.100 -0.077 0.000 1.147 96 T CB -0.431 68.368 68.868 -0.114 0.000 0.862 96 T HN 0.233 nan 8.240 nan 0.000 0.446 97 L N 0.804 121.984 121.223 -0.072 0.000 2.046 97 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 97 L C 2.166 179.047 176.870 0.018 0.000 1.077 97 L CA 1.515 56.348 54.840 -0.012 0.000 0.747 97 L CB -0.556 41.508 42.059 0.008 0.000 0.896 97 L HN 0.297 nan 8.230 nan 0.000 0.432 98 I N -0.777 119.797 120.570 0.007 0.000 2.179 98 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 98 I C 2.361 178.494 176.117 0.027 0.000 1.088 98 I CA 1.482 62.793 61.300 0.019 0.000 1.357 98 I CB -0.424 37.583 38.000 0.011 0.000 1.051 98 I HN 0.330 nan 8.210 nan 0.000 0.409 99 E N 0.822 121.033 120.200 0.018 0.000 2.051 99 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 99 E C 1.893 178.520 176.600 0.045 0.000 0.991 99 E CA 1.316 57.733 56.400 0.029 0.000 0.799 99 E CB -0.128 29.581 29.700 0.016 0.000 0.748 99 E HN 0.453 nan 8.360 nan 0.000 0.449 100 N N 0.350 119.074 118.700 0.040 0.000 2.270 100 N HA -0.052 4.687 4.740 -0.001 0.000 0.181 100 N C 1.277 176.835 175.510 0.080 0.000 1.016 100 N CA 0.785 53.867 53.050 0.054 0.000 0.870 100 N CB -0.053 38.458 38.487 0.040 0.000 0.979 100 N HN 0.192 nan 8.380 nan 0.000 0.431 101 N N -0.105 118.641 118.700 0.077 0.000 2.511 101 N HA 0.016 4.756 4.740 -0.001 0.000 0.190 101 N C 1.580 177.151 175.510 0.101 0.000 1.037 101 N CA 0.207 53.311 53.050 0.090 0.000 0.895 101 N CB -0.012 38.510 38.487 0.057 0.000 1.149 101 N HN 0.081 nan 8.380 nan 0.000 0.437 102 L N 1.239 122.503 121.223 0.069 0.000 2.130 102 L HA 0.214 4.553 4.340 -0.001 0.000 0.200 102 L C 2.116 179.019 176.870 0.054 0.000 1.075 102 L CA 1.577 56.451 54.840 0.057 0.000 0.768 102 L CB -0.877 41.206 42.059 0.041 0.000 0.933 102 L HN -0.081 nan 8.230 nan 0.000 0.451 103 S N -0.211 115.522 115.700 0.055 0.000 2.382 103 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 103 S C 2.080 176.721 174.600 0.069 0.000 1.027 103 S CA 1.425 59.657 58.200 0.053 0.000 0.991 103 S CB -0.507 62.725 63.200 0.053 0.000 0.823 103 S HN 0.775 nan 8.310 nan 0.000 0.469 104 S N 2.495 118.257 115.700 0.103 0.000 2.356 104 S HA -0.057 4.412 4.470 -0.001 0.000 0.223 104 S C 2.090 176.736 174.600 0.078 0.000 1.032 104 S CA 1.030 59.322 58.200 0.153 0.000 1.005 104 S CB -0.749 62.593 63.200 0.238 0.000 0.867 104 S HN 0.505 nan 8.310 nan 0.000 0.449 105 A N 1.998 124.848 122.820 0.049 0.000 1.877 105 A HA 0.079 4.398 4.320 -0.001 0.000 0.216 105 A C 2.272 179.769 177.584 -0.146 0.000 1.186 105 A CA 1.500 53.422 52.037 -0.192 0.000 0.620 105 A CB -0.894 18.094 19.000 -0.020 0.000 0.822 105 A HN 0.586 nan 8.150 nan 0.000 0.443 106 I N 0.067 120.609 120.570 -0.046 0.000 2.142 106 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 106 I C 2.208 178.304 176.117 -0.034 0.000 1.078 106 I CA 1.377 62.656 61.300 -0.035 0.000 1.343 106 I CB -0.492 37.502 38.000 -0.010 0.000 1.046 106 I HN 0.313 nan 8.210 nan 0.000 0.405 107 N N 0.516 119.218 118.700 0.002 0.000 2.120 107 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 107 N C 1.924 177.452 175.510 0.030 0.000 1.024 107 N CA 1.199 54.273 53.050 0.040 0.000 0.852 107 N CB -0.510 38.036 38.487 0.099 0.000 1.003 107 N HN 0.170 nan 8.380 nan 0.000 0.424 108 V N 1.375 121.293 119.914 0.006 0.000 2.270 108 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 108 V C 2.362 178.402 176.094 -0.091 0.000 1.043 108 V CA 1.071 63.387 62.300 0.026 0.000 1.014 108 V CB -0.542 31.278 31.823 -0.006 0.000 0.645 108 V HN 0.179 nan 8.190 nan 0.000 0.447 109 L N 0.325 121.466 121.223 -0.137 0.000 2.093 109 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 109 L C 2.542 179.344 176.870 -0.113 0.000 1.085 109 L CA 1.991 56.757 54.840 -0.124 0.000 0.755 109 L CB -0.795 41.198 42.059 -0.111 0.000 0.904 109 L HN 0.233 nan 8.230 nan 0.000 0.435 110 R N -0.699 119.745 120.500 -0.094 0.000 2.081 110 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 110 R C 2.233 178.455 176.300 -0.131 0.000 1.131 110 R CA 1.650 57.696 56.100 -0.090 0.000 0.960 110 R CB -0.182 30.081 30.300 -0.062 0.000 0.856 110 R HN 0.392 nan 8.270 nan 0.000 0.436 111 E N 0.615 120.727 120.200 -0.146 0.000 2.077 111 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 111 E C 1.985 178.327 176.600 -0.430 0.000 0.989 111 E CA 1.253 57.514 56.400 -0.231 0.000 0.800 111 E CB -0.188 29.429 29.700 -0.139 0.000 0.746 111 E HN 0.400 nan 8.360 nan 0.000 0.452 112 L N -0.619 120.350 121.223 -0.425 0.000 2.083 112 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 112 L C 2.332 179.074 176.870 -0.214 0.000 1.083 112 L CA 0.760 55.401 54.840 -0.332 0.000 0.752 112 L CB -0.339 41.617 42.059 -0.172 0.000 0.899 112 L HN 0.095 nan 8.230 nan 0.000 0.433 113 V N -0.379 119.432 119.914 -0.172 0.000 2.453 113 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 113 V C 2.535 178.537 176.094 -0.154 0.000 1.048 113 V CA 1.477 63.705 62.300 -0.121 0.000 1.049 113 V CB -0.388 31.383 31.823 -0.087 0.000 0.672 113 V HN 0.383 nan 8.190 nan 0.000 0.457 114 K N 0.044 120.327 120.400 -0.194 0.000 2.002 114 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 114 K C 2.412 178.858 176.600 -0.256 0.000 1.048 114 K CA 1.629 57.802 56.287 -0.189 0.000 0.930 114 K CB -0.055 32.338 32.500 -0.179 0.000 0.714 114 K HN 0.374 nan 8.250 nan 0.000 0.438 115 R N -1.321 118.906 120.500 -0.455 0.000 2.100 115 R HA -0.049 4.290 4.340 -0.001 0.000 0.220 115 R C 0.957 176.945 176.300 -0.520 0.000 1.091 115 R CA 1.052 56.759 56.100 -0.654 0.000 0.986 115 R CB 0.176 29.716 30.300 -1.267 0.000 0.888 115 R HN 0.253 nan 8.270 nan 0.000 0.444 116 Y N 0.331 120.562 120.300 -0.116 0.000 2.626 116 Y HA 0.189 4.738 4.550 -0.001 0.000 0.248 116 Y C 1.327 177.177 175.900 -0.084 0.000 1.147 116 Y CA -0.923 57.119 58.100 -0.097 0.000 1.219 116 Y CB 0.054 38.445 38.460 -0.115 0.000 1.279 116 Y HN -0.053 nan 8.280 nan 0.000 0.541 117 K N -0.075 120.337 120.400 0.020 0.000 2.218 117 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 117 K C -0.052 176.549 176.600 0.001 0.000 1.046 117 K CA 2.092 58.377 56.287 -0.002 0.000 0.933 117 K CB -0.098 32.384 32.500 -0.031 0.000 0.728 117 K HN 0.137 nan 8.250 nan 0.000 0.454 118 D N 1.059 121.464 120.400 0.009 0.000 2.395 118 D HA 0.077 4.716 4.640 -0.001 0.000 0.226 118 D C -0.158 176.150 176.300 0.013 0.000 1.146 118 D CA 0.265 54.267 54.000 0.004 0.000 0.830 118 D CB 0.448 41.246 40.800 -0.002 0.000 0.958 118 D HN 0.261 nan 8.370 nan 0.000 0.501 119 Q N 0.752 120.568 119.800 0.027 0.000 2.387 119 Q HA 0.332 4.671 4.340 -0.001 0.000 0.273 119 Q C -2.548 173.439 176.000 -0.022 0.000 1.089 119 Q CA -2.048 53.762 55.803 0.011 0.000 0.824 119 Q CB 2.361 31.120 28.738 0.035 0.000 1.367 119 Q HN -0.054 nan 8.270 nan 0.000 0.443 120 P HA 0.143 nan 4.420 nan 0.000 0.247 120 P C -0.635 176.618 177.300 -0.077 0.000 1.756 120 P CA -0.035 63.028 63.100 -0.061 0.000 1.117 120 P CB 0.065 31.733 31.700 -0.054 0.000 1.869 121 V N 3.802 123.668 119.914 -0.080 0.000 2.459 121 V HA 0.317 4.436 4.120 -0.001 0.000 0.295 121 V C 0.329 176.378 176.094 -0.076 0.000 1.029 121 V CA -0.671 61.572 62.300 -0.096 0.000 0.874 121 V CB 1.743 33.497 31.823 -0.114 0.000 0.985 121 V HN 0.295 nan 8.190 nan 0.000 0.438 122 N N 2.980 121.642 118.700 -0.064 0.000 2.422 122 N HA 0.402 5.141 4.740 -0.001 0.000 0.266 122 N C -0.720 174.784 175.510 -0.010 0.000 1.007 122 N CA -0.191 52.835 53.050 -0.040 0.000 0.941 122 N CB 1.924 40.401 38.487 -0.018 0.000 1.115 122 N HN 0.416 nan 8.380 nan 0.000 0.492 123 V N 3.062 122.977 119.914 0.002 0.000 2.311 123 V HA 0.235 4.355 4.120 -0.001 0.000 0.275 123 V C 0.156 176.278 176.094 0.046 0.000 1.022 123 V CA -0.789 61.526 62.300 0.025 0.000 0.830 123 V CB 1.313 33.142 31.823 0.011 0.000 1.012 123 V HN 0.274 nan 8.190 nan 0.000 0.452 124 V N 6.484 126.439 119.914 0.069 0.000 2.368 124 V HA 0.375 4.494 4.120 -0.001 0.000 0.266 124 V C 0.256 176.400 176.094 0.083 0.000 1.045 124 V CA -0.271 62.074 62.300 0.073 0.000 0.899 124 V CB 1.116 32.996 31.823 0.095 0.000 1.006 124 V HN 0.706 nan 8.190 nan 0.000 0.470 125 M N 6.411 126.038 119.600 0.044 0.000 2.061 125 M HA 0.494 4.974 4.480 -0.001 0.000 0.346 125 M C -0.536 175.757 176.300 -0.011 0.000 1.112 125 M CA -0.219 55.118 55.300 0.062 0.000 1.021 125 M CB 1.175 33.788 32.600 0.022 0.000 1.530 125 M HN 0.399 nan 8.290 nan 0.000 0.437 126 I N 4.306 124.892 120.570 0.026 0.000 2.325 126 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 126 I C 0.649 176.747 176.117 -0.032 0.000 1.019 126 I CA 0.088 61.367 61.300 -0.035 0.000 1.302 126 I CB 0.896 38.896 38.000 0.000 0.000 1.401 126 I HN 0.750 nan 8.210 nan 0.000 0.485 127 M N 3.071 122.610 119.600 -0.102 0.000 2.371 127 M HA 0.434 4.914 4.480 -0.001 0.000 0.183 127 M C 0.202 176.537 176.300 0.058 0.000 1.550 127 M CA -0.167 55.114 55.300 -0.031 0.000 1.726 127 M CB 0.602 33.163 32.600 -0.064 0.000 0.963 127 M HN 0.569 nan 8.290 nan 0.000 0.795 128 S N -1.074 114.715 115.700 0.149 0.000 2.680 128 S HA 0.126 4.595 4.470 -0.001 0.000 0.284 128 S C 0.244 175.024 174.600 0.301 0.000 1.055 128 S CA -0.068 58.270 58.200 0.229 0.000 0.849 128 S CB 0.504 63.852 63.200 0.248 0.000 1.068 128 S HN 0.662 nan 8.310 nan 0.000 0.453 129 T N 1.098 115.801 114.554 0.248 0.000 2.897 129 T HA 0.016 4.365 4.350 -0.001 0.000 0.271 129 T C 1.915 176.712 174.700 0.161 0.000 1.084 129 T CA 1.479 63.678 62.100 0.164 0.000 1.123 129 T CB -0.646 68.296 68.868 0.123 0.000 0.865 129 T HN 1.132 nan 8.240 nan 0.000 0.496 130 A N 1.374 124.339 122.820 0.243 0.000 2.125 130 A HA 0.417 4.736 4.320 -0.001 0.000 0.219 130 A C 2.637 180.393 177.584 0.286 0.000 1.156 130 A CA 1.283 53.497 52.037 0.296 0.000 0.671 130 A CB -1.048 18.191 19.000 0.397 0.000 0.794 130 A HN 0.742 nan 8.150 nan 0.000 0.459 131 A N -1.123 121.784 122.820 0.144 0.000 2.168 131 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 131 A C 1.958 179.236 177.584 -0.510 0.000 1.152 131 A CA 1.180 53.189 52.037 -0.046 0.000 0.716 131 A CB -0.188 18.884 19.000 0.121 0.000 0.794 131 A HN 0.636 nan 8.150 nan 0.000 0.465 132 Q N -1.076 118.544 119.800 -0.301 0.000 2.378 132 Q HA 0.103 4.442 4.340 -0.001 0.000 0.229 132 Q C -0.353 175.528 176.000 -0.197 0.000 0.882 132 Q CA 0.345 55.899 55.803 -0.416 0.000 0.936 132 Q CB 0.495 29.013 28.738 -0.367 0.000 1.092 132 Q HN 0.852 nan 8.270 nan 0.000 0.535 133 Q N 0.599 120.476 119.800 0.129 0.000 2.456 133 Q HA 0.472 4.811 4.340 -0.001 0.000 0.284 133 Q C -2.758 173.555 176.000 0.521 0.000 1.061 133 Q CA -2.259 53.732 55.803 0.314 0.000 0.799 133 Q CB 1.928 30.764 28.738 0.162 0.000 1.445 133 Q HN -0.156 nan 8.270 nan 0.000 0.411 134 P HA 0.237 nan 4.420 nan 0.000 0.278 134 P C -1.340 176.046 177.300 0.144 0.000 1.238 134 P CA -0.427 62.780 63.100 0.177 0.000 0.794 134 P CB 0.930 32.658 31.700 0.047 0.000 0.955 135 K N 1.193 121.665 120.400 0.120 0.000 2.541 135 K HA 0.574 4.893 4.320 -0.001 0.000 0.250 135 K C -0.446 176.202 176.600 0.081 0.000 0.950 135 K CA -0.721 55.632 56.287 0.111 0.000 0.805 135 K CB 2.110 34.703 32.500 0.156 0.000 1.166 135 K HN 0.501 nan 8.250 nan 0.000 0.430 136 A N 2.655 125.506 122.820 0.051 0.000 2.587 136 A HA -0.074 4.246 4.320 -0.001 0.000 0.235 136 A C 0.400 178.012 177.584 0.046 0.000 1.044 136 A CA 0.808 52.866 52.037 0.035 0.000 0.754 136 A CB -0.154 18.857 19.000 0.019 0.000 0.968 136 A HN 0.995 nan 8.150 nan 0.000 0.509 137 Q N -0.328 119.499 119.800 0.045 0.000 2.348 137 Q HA -0.229 4.110 4.340 -0.001 0.000 0.221 137 Q C -0.127 175.963 176.000 0.151 0.000 0.735 137 Q CA 1.932 57.770 55.803 0.059 0.000 1.351 137 Q CB -1.262 27.489 28.738 0.022 0.000 1.640 137 Q HN 0.973 nan 8.270 nan 0.000 0.667 138 E N -0.431 119.882 120.200 0.188 0.000 3.157 138 E HA 0.112 4.461 4.350 -0.001 0.000 0.203 138 E C 0.981 177.710 176.600 0.215 0.000 0.982 138 E CA 0.598 57.192 56.400 0.323 0.000 1.217 138 E CB 0.619 30.585 29.700 0.444 0.000 1.123 138 E HN 0.378 nan 8.360 nan 0.000 0.457 139 S N 0.266 116.032 115.700 0.109 0.000 2.368 139 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 139 S C 2.217 176.836 174.600 0.032 0.000 1.030 139 S CA 1.829 60.051 58.200 0.037 0.000 0.999 139 S CB -0.714 62.489 63.200 0.004 0.000 0.844 139 S HN 0.353 nan 8.310 nan 0.000 0.459 140 T N -2.119 112.477 114.554 0.071 0.000 2.951 140 T HA -0.010 4.339 4.350 -0.001 0.000 0.268 140 T C 1.649 176.415 174.700 0.111 0.000 1.073 140 T CA 0.896 63.042 62.100 0.076 0.000 1.134 140 T CB -0.737 68.192 68.868 0.103 0.000 0.884 140 T HN 0.467 nan 8.240 nan 0.000 0.479 141 Y N 1.121 121.427 120.300 0.010 0.000 2.184 141 Y HA 0.037 4.587 4.550 -0.001 0.000 0.290 141 Y C 2.631 178.602 175.900 0.118 0.000 1.129 141 Y CA 0.149 58.265 58.100 0.026 0.000 1.144 141 Y CB -0.807 37.646 38.460 -0.011 0.000 0.995 141 Y HN 0.287 nan 8.280 nan 0.000 0.513 142 C N 0.441 119.834 119.300 0.156 0.000 2.413 142 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 142 C C 3.053 178.069 174.990 0.044 0.000 1.236 142 C CA 1.320 60.414 59.018 0.126 0.000 1.735 142 C CB -1.755 26.011 27.740 0.045 0.000 2.031 142 C HN 0.734 nan 8.230 nan 0.000 0.474 143 A N 0.918 123.707 122.820 -0.051 0.000 1.892 143 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 143 A C 2.328 179.937 177.584 0.041 0.000 1.188 143 A CA 2.893 54.904 52.037 -0.044 0.000 0.631 143 A CB -0.995 17.978 19.000 -0.045 0.000 0.822 143 A HN 0.766 nan 8.150 nan 0.000 0.447 144 V N -3.010 116.912 119.914 0.014 0.000 2.548 144 V HA -0.107 4.012 4.120 -0.001 0.000 0.249 144 V C 1.973 178.075 176.094 0.014 0.000 1.055 144 V CA 2.031 64.338 62.300 0.012 0.000 1.065 144 V CB -0.641 31.180 31.823 -0.002 0.000 0.681 144 V HN 0.358 nan 8.190 nan 0.000 0.462 145 K N -0.520 119.862 120.400 -0.031 0.000 2.062 145 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 145 K C 1.823 178.521 176.600 0.163 0.000 1.051 145 K CA 1.615 57.908 56.287 0.011 0.000 0.941 145 K CB -0.609 31.829 32.500 -0.102 0.000 0.719 145 K HN 0.659 nan 8.250 nan 0.000 0.440 146 W N 1.576 122.863 121.300 -0.022 0.000 2.338 146 W HA -0.159 4.500 4.660 -0.001 0.000 0.304 146 W C 2.479 179.007 176.519 0.014 0.000 1.212 146 W CA 1.648 59.000 57.345 0.011 0.000 1.264 146 W CB -0.850 28.615 29.460 0.008 0.000 1.142 146 W HN 0.149 nan 8.180 nan 0.000 0.512 147 A N -0.269 122.688 122.820 0.228 0.000 1.877 147 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 147 A C 2.082 179.720 177.584 0.089 0.000 1.186 147 A CA 2.415 54.532 52.037 0.132 0.000 0.620 147 A CB -1.144 17.909 19.000 0.088 0.000 0.822 147 A HN 0.077 nan 8.150 nan 0.000 0.443 148 V N 0.252 120.212 119.914 0.076 0.000 2.343 148 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 148 V C 2.524 178.647 176.094 0.048 0.000 1.051 148 V CA 2.370 64.701 62.300 0.052 0.000 1.036 148 V CB -0.691 31.163 31.823 0.052 0.000 0.654 148 V HN 0.688 nan 8.190 nan 0.000 0.451 149 K N 0.379 120.816 120.400 0.062 0.000 2.057 149 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 149 K C 2.205 178.828 176.600 0.038 0.000 1.049 149 K CA 1.583 57.905 56.287 0.058 0.000 0.931 149 K CB -0.626 31.894 32.500 0.034 0.000 0.714 149 K HN 0.472 nan 8.250 nan 0.000 0.440 150 G N 1.801 110.629 108.800 0.047 0.000 2.446 150 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 150 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 150 G C 1.413 176.333 174.900 0.035 0.000 1.168 150 G CA 1.015 46.144 45.100 0.048 0.000 0.771 150 G HN 0.321 nan 8.290 nan 0.000 0.551 151 L N 1.272 122.515 121.223 0.033 0.000 1.989 151 L HA -0.104 4.235 4.340 -0.001 0.000 0.211 151 L C 2.691 179.566 176.870 0.009 0.000 1.071 151 L CA 2.382 57.232 54.840 0.016 0.000 0.749 151 L CB -0.552 41.513 42.059 0.009 0.000 0.890 151 L HN 0.435 nan 8.230 nan 0.000 0.431 152 I N -2.513 118.065 120.570 0.013 0.000 2.315 152 I HA -0.112 4.057 4.170 -0.001 0.000 0.248 152 I C 2.022 178.151 176.117 0.020 0.000 1.117 152 I CA 1.434 62.741 61.300 0.011 0.000 1.404 152 I CB -0.901 37.105 38.000 0.009 0.000 1.071 152 I HN 0.183 nan 8.210 nan 0.000 0.419 153 E N 1.310 121.526 120.200 0.026 0.000 2.204 153 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 153 E C 2.297 178.908 176.600 0.018 0.000 0.989 153 E CA 1.357 57.772 56.400 0.025 0.000 0.824 153 E CB -0.258 29.453 29.700 0.020 0.000 0.756 153 E HN 0.629 nan 8.360 nan 0.000 0.477 154 S N 0.508 116.216 115.700 0.014 0.000 2.377 154 S HA -0.061 4.408 4.470 -0.001 0.000 0.223 154 S C 2.268 176.871 174.600 0.005 0.000 1.030 154 S CA 0.693 58.899 58.200 0.010 0.000 0.970 154 S CB -0.086 63.120 63.200 0.009 0.000 0.830 154 S HN 0.045 nan 8.310 nan 0.000 0.473 155 V N 2.198 122.113 119.914 0.001 0.000 2.515 155 V HA -0.130 3.989 4.120 -0.001 0.000 0.250 155 V C 2.412 178.506 176.094 0.000 0.000 1.058 155 V CA 1.475 63.772 62.300 -0.006 0.000 1.064 155 V CB -0.663 31.151 31.823 -0.015 0.000 0.675 155 V HN 0.348 nan 8.190 nan 0.000 0.461 156 R N -0.262 120.245 120.500 0.011 0.000 2.091 156 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 156 R C 2.273 178.583 176.300 0.017 0.000 1.136 156 R CA 1.495 57.608 56.100 0.021 0.000 0.959 156 R CB -0.435 29.887 30.300 0.038 0.000 0.856 156 R HN 0.429 nan 8.270 nan 0.000 0.437 157 L N 0.449 121.680 121.223 0.014 0.000 2.131 157 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 157 L C 1.980 178.853 176.870 0.004 0.000 1.092 157 L CA 1.368 56.215 54.840 0.011 0.000 0.759 157 L CB -0.336 41.729 42.059 0.009 0.000 0.903 157 L HN 0.263 nan 8.230 nan 0.000 0.435 158 E N -0.081 120.119 120.200 -0.001 0.000 2.285 158 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 158 E C 1.954 178.549 176.600 -0.009 0.000 0.997 158 E CA 0.606 57.002 56.400 -0.007 0.000 0.845 158 E CB 0.119 29.812 29.700 -0.012 0.000 0.782 158 E HN 0.494 nan 8.360 nan 0.000 0.491 159 L N 1.077 122.296 121.223 -0.007 0.000 2.592 159 L HA 0.082 4.421 4.340 -0.001 0.000 0.227 159 L C 1.002 177.868 176.870 -0.007 0.000 1.127 159 L CA -0.117 54.716 54.840 -0.011 0.000 0.884 159 L CB 0.003 42.054 42.059 -0.013 0.000 1.065 159 L HN -0.043 nan 8.230 nan 0.000 0.457 160 K N 1.063 121.463 120.400 0.000 0.000 2.472 160 K HA 0.074 4.394 4.320 -0.001 0.000 0.280 160 K C 1.115 177.714 176.600 -0.002 0.000 1.028 160 K CA 0.997 57.287 56.287 0.005 0.000 1.045 160 K CB 0.329 32.834 32.500 0.008 0.000 0.902 160 K HN 0.233 nan 8.250 nan 0.000 0.478 161 G N 3.177 111.976 108.800 -0.003 0.000 2.179 161 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 161 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 161 G C -0.240 174.651 174.900 -0.014 0.000 0.977 161 G CA 0.316 45.412 45.100 -0.007 0.000 0.641 161 G HN 0.605 nan 8.290 nan 0.000 0.533 162 K N 0.375 120.764 120.400 -0.019 0.000 2.118 162 K HA 0.432 4.751 4.320 -0.001 0.000 0.254 162 K C -1.329 175.248 176.600 -0.039 0.000 0.961 162 K CA -1.352 54.920 56.287 -0.025 0.000 0.876 162 K CB 2.117 34.603 32.500 -0.023 0.000 1.077 162 K HN -0.036 nan 8.250 nan 0.000 0.440 163 P HA -0.112 nan 4.420 nan 0.000 0.221 163 P C 0.477 177.731 177.300 -0.077 0.000 1.150 163 P CA 0.928 63.993 63.100 -0.058 0.000 0.800 163 P CB 0.289 31.963 31.700 -0.043 0.000 0.787 164 M N 0.744 120.311 119.600 -0.056 0.000 2.238 164 M HA 0.097 4.576 4.480 -0.001 0.000 0.350 164 M C -0.407 175.843 176.300 -0.084 0.000 1.321 164 M CA 0.597 55.862 55.300 -0.059 0.000 1.097 164 M CB 0.224 32.809 32.600 -0.026 0.000 1.713 164 M HN -0.222 nan 8.290 nan 0.000 0.455 165 K N 5.786 126.119 120.400 -0.112 0.000 2.316 165 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 165 K C -1.281 175.294 176.600 -0.042 0.000 0.934 165 K CA -0.680 55.529 56.287 -0.130 0.000 0.802 165 K CB 2.249 34.536 32.500 -0.356 0.000 1.171 165 K HN 0.673 nan 8.250 nan 0.000 0.426 166 I N 3.565 124.147 120.570 0.020 0.000 2.354 166 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 166 I C -0.565 175.618 176.117 0.109 0.000 0.989 166 I CA -0.786 60.542 61.300 0.046 0.000 1.188 166 I CB 1.080 39.100 38.000 0.033 0.000 1.342 166 I HN 0.367 nan 8.210 nan 0.000 0.457 167 I N 5.793 126.419 120.570 0.093 0.000 2.404 167 I HA 0.517 4.687 4.170 -0.001 0.000 0.293 167 I C 0.116 176.247 176.117 0.023 0.000 0.992 167 I CA -0.245 61.120 61.300 0.109 0.000 1.149 167 I CB 1.851 39.926 38.000 0.125 0.000 1.315 167 I HN 0.574 nan 8.210 nan 0.000 0.446 168 A N 6.533 129.346 122.820 -0.012 0.000 2.288 168 A HA 0.804 5.123 4.320 -0.001 0.000 0.320 168 A C -0.767 176.651 177.584 -0.276 0.000 1.217 168 A CA -0.493 51.435 52.037 -0.181 0.000 0.840 168 A CB 0.863 19.798 19.000 -0.108 0.000 1.179 168 A HN 0.447 nan 8.150 nan 0.000 0.504 169 V N 2.751 122.423 119.914 -0.402 0.000 2.540 169 V HA 0.399 4.519 4.120 -0.001 0.000 0.302 169 V C -1.377 174.456 176.094 -0.436 0.000 1.035 169 V CA -0.332 61.810 62.300 -0.263 0.000 0.873 169 V CB 1.329 33.104 31.823 -0.081 0.000 0.992 169 V HN 0.773 nan 8.190 nan 0.000 0.428 170 Y N 5.163 125.483 120.300 0.034 0.000 2.749 170 Y HA 0.442 4.991 4.550 -0.001 0.000 0.343 170 Y C -2.509 173.420 175.900 0.048 0.000 1.015 170 Y CA -2.784 55.337 58.100 0.035 0.000 1.270 170 Y CB 1.323 39.790 38.460 0.011 0.000 1.097 170 Y HN 0.476 nan 8.280 nan 0.000 0.571 171 P HA 0.318 nan 4.420 nan 0.000 0.279 171 P C 0.214 177.603 177.300 0.148 0.000 1.239 171 P CA -0.140 63.039 63.100 0.130 0.000 0.789 171 P CB 1.441 33.202 31.700 0.102 0.000 0.933 172 G N 0.140 109.014 108.800 0.123 0.000 2.591 172 G HA2 0.524 4.483 3.960 -0.001 0.000 0.306 172 G HA3 0.524 4.483 3.960 -0.001 0.000 0.306 172 G C 0.121 175.080 174.900 0.098 0.000 1.334 172 G CA -0.652 44.518 45.100 0.116 0.000 0.981 172 G HN 0.766 nan 8.290 nan 0.000 0.491 173 G N 0.281 109.135 108.800 0.090 0.000 2.165 173 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.226 173 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.226 173 G C 0.383 175.353 174.900 0.117 0.000 1.035 173 G CA 0.511 45.665 45.100 0.091 0.000 0.744 173 G HN 0.639 nan 8.290 nan 0.000 0.501 192 M N 3.765 123.517 119.600 0.254 0.000 2.248 192 M HA 0.325 4.804 4.480 -0.001 0.000 0.345 192 M C 0.187 176.642 176.300 0.259 0.000 1.243 192 M CA 0.239 55.645 55.300 0.176 0.000 1.090 192 M CB 0.766 33.438 32.600 0.120 0.000 1.683 192 M HN 0.834 nan 8.290 nan 0.000 0.450 193 S N 4.099 119.910 115.700 0.185 0.000 2.584 193 S HA 0.471 4.940 4.470 -0.001 0.000 0.273 193 S C 1.002 175.663 174.600 0.102 0.000 1.311 193 S CA -0.445 57.861 58.200 0.177 0.000 1.034 193 S CB 1.464 64.738 63.200 0.123 0.000 0.939 193 S HN 0.844 nan 8.310 nan 0.000 0.513 194 A N 1.305 124.171 122.820 0.077 0.000 1.948 194 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 194 A C 2.100 179.704 177.584 0.033 0.000 1.177 194 A CA 1.897 53.961 52.037 0.045 0.000 0.636 194 A CB -1.069 17.946 19.000 0.026 0.000 0.815 194 A HN 1.009 nan 8.150 nan 0.000 0.449 195 E N -0.452 119.767 120.200 0.031 0.000 2.047 195 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 195 E C 1.382 177.989 176.600 0.012 0.000 0.987 195 E CA 1.302 57.710 56.400 0.012 0.000 0.799 195 E CB -0.084 29.622 29.700 0.010 0.000 0.752 195 E HN 0.564 nan 8.360 nan 0.000 0.449 196 D N 0.027 120.444 120.400 0.027 0.000 2.097 196 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 196 D C 1.886 178.206 176.300 0.032 0.000 0.984 196 D CA 1.177 55.192 54.000 0.026 0.000 0.826 196 D CB -0.288 40.531 40.800 0.031 0.000 0.973 196 D HN 0.263 nan 8.370 nan 0.000 0.460 197 A N 1.510 124.356 122.820 0.044 0.000 1.903 197 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 197 A C 2.365 179.974 177.584 0.040 0.000 1.191 197 A CA 2.835 54.901 52.037 0.048 0.000 0.638 197 A CB -0.870 18.164 19.000 0.057 0.000 0.823 197 A HN 0.267 nan 8.150 nan 0.000 0.451 198 A N -0.697 122.140 122.820 0.029 0.000 1.902 198 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 198 A C 2.224 179.817 177.584 0.014 0.000 1.181 198 A CA 1.504 53.551 52.037 0.016 0.000 0.623 198 A CB -0.580 18.415 19.000 -0.009 0.000 0.818 198 A HN 0.494 nan 8.150 nan 0.000 0.443 199 L N -1.525 119.701 121.223 0.005 0.000 2.012 199 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 199 L C 2.903 179.805 176.870 0.053 0.000 1.073 199 L CA 1.908 56.758 54.840 0.017 0.000 0.748 199 L CB -0.370 41.693 42.059 0.006 0.000 0.891 199 L HN 0.448 nan 8.230 nan 0.000 0.431 200 M N -0.883 118.742 119.600 0.040 0.000 2.132 200 M HA -0.220 4.259 4.480 -0.001 0.000 0.263 200 M C 2.169 178.493 176.300 0.040 0.000 1.065 200 M CA 1.729 57.051 55.300 0.038 0.000 1.122 200 M CB -0.162 32.459 32.600 0.034 0.000 1.365 200 M HN 0.176 nan 8.290 nan 0.000 0.411 201 I N -1.105 119.495 120.570 0.050 0.000 2.113 201 I HA -0.357 3.812 4.170 -0.001 0.000 0.238 201 I C 2.683 178.827 176.117 0.045 0.000 1.070 201 I CA 1.413 62.744 61.300 0.051 0.000 1.332 201 I CB -0.810 37.226 38.000 0.060 0.000 1.044 201 I HN 0.400 nan 8.210 nan 0.000 0.402 202 H N 1.113 120.146 119.070 -0.062 0.000 2.352 202 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 202 H C 2.125 177.403 175.328 -0.083 0.000 1.097 202 H CA 1.953 57.920 56.048 -0.134 0.000 1.311 202 H CB -0.123 29.488 29.762 -0.250 0.000 1.377 202 H HN 0.373 nan 8.280 nan 0.000 0.504 203 G N -0.379 108.415 108.800 -0.010 0.000 2.421 203 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.217 203 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.217 203 G C 1.851 176.716 174.900 -0.059 0.000 1.143 203 G CA 0.711 45.785 45.100 -0.043 0.000 0.784 203 G HN 0.556 nan 8.290 nan 0.000 0.541 204 A N -0.008 122.792 122.820 -0.032 0.000 1.975 204 A HA 0.414 4.733 4.320 -0.001 0.000 0.215 204 A C 1.226 178.797 177.584 -0.021 0.000 1.170 204 A CA -0.127 51.900 52.037 -0.017 0.000 0.656 204 A CB -0.129 18.874 19.000 0.004 0.000 0.821 204 A HN 0.265 nan 8.150 nan 0.000 0.449 205 L N 0.980 122.186 121.223 -0.029 0.000 2.477 205 L HA 0.410 4.749 4.340 -0.001 0.000 0.272 205 L C 0.208 177.070 176.870 -0.014 0.000 1.157 205 L CA -0.158 54.682 54.840 -0.001 0.000 0.889 205 L CB 0.457 42.530 42.059 0.023 0.000 1.158 205 L HN 0.381 nan 8.230 nan 0.000 0.473 206 A N 4.798 127.634 122.820 0.026 0.000 2.594 206 A HA 0.557 4.877 4.320 -0.001 0.000 0.295 206 A C -1.122 176.510 177.584 0.080 0.000 1.071 206 A CA -0.778 51.277 52.037 0.029 0.000 0.685 206 A CB 1.542 20.546 19.000 0.007 0.000 1.285 206 A HN 0.719 nan 8.150 nan 0.000 0.405 207 N N 1.616 120.357 118.700 0.069 0.000 2.531 207 N HA 0.457 5.197 4.740 -0.001 0.000 0.268 207 N C -1.547 173.995 175.510 0.053 0.000 1.023 207 N CA -0.389 52.713 53.050 0.086 0.000 0.896 207 N CB 1.417 39.938 38.487 0.057 0.000 1.233 207 N HN 0.434 nan 8.380 nan 0.000 0.512 208 I N 1.577 122.180 120.570 0.055 0.000 2.418 208 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 208 I C 1.396 177.536 176.117 0.038 0.000 1.008 208 I CA -0.114 61.207 61.300 0.035 0.000 1.104 208 I CB 0.570 38.585 38.000 0.025 0.000 1.264 208 I HN 0.732 nan 8.210 nan 0.000 0.438 209 G N 6.864 115.682 108.800 0.029 0.000 2.665 209 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.326 209 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.326 209 G C 0.736 175.657 174.900 0.036 0.000 1.231 209 G CA 0.920 46.036 45.100 0.027 0.000 0.992 209 G HN 0.575 nan 8.290 nan 0.000 0.549 210 N N 2.536 121.259 118.700 0.039 0.000 2.313 210 N HA 0.463 5.202 4.740 -0.001 0.000 0.207 210 N C 0.426 175.985 175.510 0.082 0.000 1.141 210 N CA 1.371 54.450 53.050 0.048 0.000 0.830 210 N CB 0.179 38.687 38.487 0.035 0.000 1.008 210 N HN 0.980 nan 8.380 nan 0.000 0.481 211 G N -0.929 107.935 108.800 0.107 0.000 2.682 211 G HA2 0.536 4.495 3.960 -0.001 0.000 0.290 211 G HA3 0.536 4.495 3.960 -0.001 0.000 0.290 211 G C -1.967 173.080 174.900 0.246 0.000 1.425 211 G CA -0.719 44.478 45.100 0.162 0.000 0.807 211 G HN 0.152 nan 8.290 nan 0.000 0.482 212 Y N -2.201 118.101 120.300 0.003 0.000 2.624 212 Y HA 0.661 5.211 4.550 -0.001 0.000 0.334 212 Y C -1.057 174.847 175.900 0.006 0.000 1.155 212 Y CA -1.589 56.513 58.100 0.004 0.000 1.046 212 Y CB 1.331 39.794 38.460 0.004 0.000 1.316 212 Y HN 0.445 nan 8.280 nan 0.000 0.457 213 V N 3.208 123.098 119.914 -0.040 0.000 2.427 213 V HA 0.129 4.249 4.120 -0.001 0.000 0.268 213 V C 0.752 176.760 176.094 -0.144 0.000 1.046 213 V CA 0.742 62.969 62.300 -0.122 0.000 0.970 213 V CB 0.543 32.354 31.823 -0.020 0.000 1.001 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 2.405 117.912 115.700 -0.322 0.000 2.483 214 S HA 0.190 4.659 4.470 -0.001 0.000 0.221 214 S C 0.107 174.702 174.600 -0.009 0.000 1.030 214 S CA -0.181 57.895 58.200 -0.207 0.000 0.925 214 S CB 0.183 63.131 63.200 -0.420 0.000 0.795 214 S HN 0.752 nan 8.310 nan 0.000 0.511 215 D N -0.071 120.323 120.400 -0.009 0.000 2.977 215 D HA 0.615 5.254 4.640 -0.001 0.000 0.220 215 D C -1.666 174.682 176.300 0.079 0.000 1.267 215 D CA -0.231 53.817 54.000 0.079 0.000 0.884 215 D CB 2.049 42.925 40.800 0.127 0.000 1.667 215 D HN 0.248 nan 8.370 nan 0.000 0.536 216 I N 1.061 121.703 120.570 0.121 0.000 2.619 216 I HA 0.479 4.648 4.170 -0.001 0.000 0.292 216 I C -1.217 175.007 176.117 0.179 0.000 1.100 216 I CA -0.198 61.165 61.300 0.105 0.000 1.043 216 I CB 2.049 40.083 38.000 0.057 0.000 1.239 216 I HN 0.291 nan 8.210 nan 0.000 0.420 217 T N 5.799 120.440 114.554 0.145 0.000 2.807 217 T HA 0.576 4.926 4.350 -0.001 0.000 0.279 217 T C -0.909 173.848 174.700 0.096 0.000 0.993 217 T CA -0.458 61.736 62.100 0.156 0.000 0.970 217 T CB 1.885 70.814 68.868 0.102 0.000 0.950 217 T HN 0.207 nan 8.240 nan 0.000 0.441 218 V N 3.874 123.847 119.914 0.099 0.000 2.487 218 V HA 0.528 4.648 4.120 -0.001 0.000 0.298 218 V C -0.368 175.771 176.094 0.074 0.000 1.028 218 V CA -0.793 61.552 62.300 0.074 0.000 0.860 218 V CB 1.904 33.768 31.823 0.069 0.000 0.991 218 V HN 0.859 nan 8.190 nan 0.000 0.427 219 N N 1.947 120.682 118.700 0.058 0.000 2.469 219 N HA 0.643 5.382 4.740 -0.001 0.000 0.286 219 N C -0.393 175.146 175.510 0.049 0.000 1.275 219 N CA -0.980 52.104 53.050 0.056 0.000 0.790 219 N CB 2.028 40.542 38.487 0.045 0.000 1.446 219 N HN 0.702 nan 8.380 nan 0.000 0.501 220 R N 0.000 120.530 120.500 0.050 0.000 2.786 220 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 220 R CA 0.000 56.125 56.100 0.041 0.000 0.921 220 R CB 0.000 30.330 30.300 0.050 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535