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 3lim_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADVAGAVIDG AGLGFDVLKT VLEALGNVKR KIAVGIDNES GKTWTAMNTY DATA SEQUENCE FRSGTSDIVL PHKVAHGKAL LYNGQKNRGP VATGVVGVIA YSMSDGNTLA DATA SEQUENCE VLFSVPYDYN WYSNWWNVRV YKGQKRADQR MYEELYYHRS PFRGDNGWHS DATA SEQUENCE RGLGYGLKSR GFMNSSGHAI LEIHVTKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 D N -1.555 118.837 120.400 -0.013 0.000 2.601 3 D HA 0.267 4.907 4.640 0.001 0.000 0.350 3 D C -0.080 176.205 176.300 -0.026 0.000 1.386 3 D CA 0.913 54.899 54.000 -0.023 0.000 0.929 3 D CB -0.838 39.945 40.800 -0.028 0.000 1.456 3 D HN 1.424 nan 8.370 nan 0.000 0.430 4 V N -1.709 118.197 119.914 -0.014 0.000 2.815 4 V HA 0.945 5.065 4.120 0.001 0.000 0.314 4 V C 0.447 176.542 176.094 0.003 0.000 1.064 4 V CA -1.003 61.288 62.300 -0.015 0.000 0.952 4 V CB 1.504 33.320 31.823 -0.012 0.000 1.020 4 V HN 0.258 nan 8.190 nan 0.000 0.439 5 A N 2.223 125.040 122.820 -0.006 0.000 2.566 5 A HA 0.532 4.852 4.320 0.001 0.000 0.245 5 A C 1.513 179.132 177.584 0.059 0.000 1.056 5 A CA 0.862 52.911 52.037 0.021 0.000 0.757 5 A CB -0.780 18.199 19.000 -0.036 0.000 0.979 5 A HN 2.824 nan 8.150 nan 0.000 0.508 6 G N 0.752 109.625 108.800 0.121 0.000 2.253 6 G HA2 0.223 4.183 3.960 0.001 0.000 0.209 6 G HA3 0.223 4.183 3.960 0.001 0.000 0.209 6 G C 0.517 175.482 174.900 0.109 0.000 0.997 6 G CA 0.273 45.454 45.100 0.136 0.000 0.640 6 G HN 2.109 nan 8.290 nan 0.000 0.496 7 A N -0.117 122.751 122.820 0.079 0.000 2.286 7 A HA 0.795 5.115 4.320 0.001 0.000 0.286 7 A C 0.072 177.691 177.584 0.057 0.000 1.097 7 A CA 0.058 52.129 52.037 0.057 0.000 0.821 7 A CB 1.468 20.487 19.000 0.031 0.000 1.076 7 A HN 1.107 nan 8.150 nan 0.000 0.490 8 V N 2.828 122.767 119.914 0.042 0.000 2.384 8 V HA 0.471 4.591 4.120 0.001 0.000 0.287 8 V C 0.021 176.112 176.094 -0.004 0.000 1.020 8 V CA -0.160 62.151 62.300 0.019 0.000 0.850 8 V CB 0.690 32.528 31.823 0.023 0.000 0.987 8 V HN 0.789 nan 8.190 nan 0.000 0.436 9 I N -0.142 120.414 120.570 -0.023 0.000 3.067 9 I HA 0.718 4.888 4.170 0.001 0.000 0.312 9 I C -0.487 175.599 176.117 -0.051 0.000 1.073 9 I CA -1.069 60.214 61.300 -0.029 0.000 1.016 9 I CB 1.850 39.837 38.000 -0.022 0.000 1.227 9 I HN 0.290 nan 8.210 nan 0.000 0.456 10 D N 2.714 123.087 120.400 -0.046 0.000 2.488 10 D HA 0.083 4.723 4.640 0.001 0.000 0.238 10 D C 1.244 177.505 176.300 -0.064 0.000 1.138 10 D CA 0.635 54.599 54.000 -0.059 0.000 0.873 10 D CB 1.541 42.315 40.800 -0.043 0.000 1.183 10 D HN 0.858 nan 8.370 nan 0.000 0.458 11 G N 1.848 110.593 108.800 -0.092 0.000 2.450 11 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 11 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 11 G C 1.382 176.268 174.900 -0.022 0.000 1.130 11 G CA 0.925 45.975 45.100 -0.084 0.000 0.760 11 G HN 0.548 nan 8.290 nan 0.000 0.557 12 A N 0.618 123.424 122.820 -0.025 0.000 2.014 12 A HA 0.280 4.601 4.320 0.001 0.000 0.218 12 A C 2.573 180.163 177.584 0.010 0.000 1.163 12 A CA 1.626 53.661 52.037 -0.002 0.000 0.652 12 A CB -0.582 18.408 19.000 -0.017 0.000 0.808 12 A HN 0.460 nan 8.150 nan 0.000 0.449 13 G N -0.762 108.036 108.800 -0.003 0.000 2.598 13 G HA2 0.168 4.129 3.960 0.001 0.000 0.215 13 G HA3 0.168 4.129 3.960 0.001 0.000 0.215 13 G C 0.588 175.494 174.900 0.010 0.000 1.131 13 G CA 0.271 45.371 45.100 0.000 0.000 0.785 13 G HN 0.436 nan 8.290 nan 0.000 0.539 14 L N 1.391 122.626 121.223 0.020 0.000 2.410 14 L HA 0.596 4.937 4.340 0.001 0.000 0.273 14 L C 0.452 177.372 176.870 0.084 0.000 1.152 14 L CA 0.622 55.480 54.840 0.030 0.000 0.855 14 L CB 0.629 42.690 42.059 0.004 0.000 1.129 14 L HN 0.141 nan 8.230 nan 0.000 0.463 15 G N 3.278 112.120 108.800 0.071 0.000 2.441 15 G HA2 0.080 4.041 3.960 0.001 0.000 0.294 15 G HA3 0.080 4.041 3.960 0.001 0.000 0.294 15 G C -0.406 174.552 174.900 0.096 0.000 1.393 15 G CA -0.133 45.036 45.100 0.115 0.000 0.796 15 G HN 0.574 nan 8.290 nan 0.000 0.494 16 F N 0.424 120.371 119.950 -0.004 0.000 2.102 16 F HA 0.002 4.529 4.527 0.001 0.000 0.298 16 F C 2.119 177.905 175.800 -0.024 0.000 1.105 16 F CA 2.507 60.489 58.000 -0.031 0.000 1.239 16 F CB 0.075 39.041 39.000 -0.057 0.000 0.991 16 F HN 0.480 nan 8.300 nan 0.000 0.474 17 D N -0.109 120.256 120.400 -0.059 0.000 2.149 17 D HA -0.166 4.474 4.640 0.001 0.000 0.198 17 D C 2.217 178.390 176.300 -0.211 0.000 0.990 17 D CA 1.492 55.398 54.000 -0.157 0.000 0.839 17 D CB -0.190 40.609 40.800 -0.001 0.000 0.948 17 D HN 0.216 nan 8.370 nan 0.000 0.460 18 V N 0.323 120.153 119.914 -0.140 0.000 2.358 18 V HA -0.199 3.921 4.120 0.001 0.000 0.246 18 V C 2.637 178.631 176.094 -0.167 0.000 1.047 18 V CA 1.190 63.420 62.300 -0.117 0.000 1.035 18 V CB -0.424 31.360 31.823 -0.064 0.000 0.658 18 V HN 0.298 nan 8.190 nan 0.000 0.452 19 L N -0.291 120.800 121.223 -0.220 0.000 2.109 19 L HA -0.162 4.178 4.340 0.001 0.000 0.207 19 L C 2.573 179.255 176.870 -0.312 0.000 1.086 19 L CA 1.712 56.418 54.840 -0.223 0.000 0.760 19 L CB -0.568 41.381 42.059 -0.183 0.000 0.910 19 L HN 0.308 nan 8.230 nan 0.000 0.437 20 K N 0.172 120.239 120.400 -0.554 0.000 2.057 20 K HA -0.205 4.115 4.320 0.001 0.000 0.207 20 K C 2.151 178.588 176.600 -0.270 0.000 1.049 20 K CA 2.028 58.002 56.287 -0.522 0.000 0.931 20 K CB -0.091 31.925 32.500 -0.806 0.000 0.714 20 K HN 0.411 nan 8.250 nan 0.000 0.440 21 T N -1.718 112.700 114.554 -0.228 0.000 2.788 21 T HA -0.092 4.259 4.350 0.001 0.000 0.268 21 T C 1.949 176.575 174.700 -0.123 0.000 1.044 21 T CA 1.336 63.351 62.100 -0.141 0.000 1.139 21 T CB -0.538 68.264 68.868 -0.109 0.000 0.867 21 T HN 0.008 nan 8.240 nan 0.000 0.454 22 V N 1.430 121.265 119.914 -0.131 0.000 2.295 22 V HA -0.066 4.055 4.120 0.001 0.000 0.246 22 V C 2.613 178.634 176.094 -0.122 0.000 1.049 22 V CA 1.665 63.898 62.300 -0.111 0.000 1.024 22 V CB -0.861 30.902 31.823 -0.101 0.000 0.648 22 V HN 0.398 nan 8.190 nan 0.000 0.447 23 L N 0.238 121.377 121.223 -0.139 0.000 2.046 23 L HA -0.152 4.188 4.340 0.001 0.000 0.208 23 L C 2.366 179.146 176.870 -0.151 0.000 1.077 23 L CA 1.923 56.678 54.840 -0.141 0.000 0.747 23 L CB -0.668 41.315 42.059 -0.127 0.000 0.896 23 L HN 0.384 nan 8.230 nan 0.000 0.432 24 E N -0.757 119.364 120.200 -0.131 0.000 2.208 24 E HA -0.104 4.246 4.350 0.001 0.000 0.193 24 E C 2.094 178.635 176.600 -0.098 0.000 0.988 24 E CA 0.749 57.082 56.400 -0.112 0.000 0.828 24 E CB -0.203 29.447 29.700 -0.082 0.000 0.763 24 E HN 0.619 nan 8.360 nan 0.000 0.478 25 A N 1.020 123.784 122.820 -0.095 0.000 2.067 25 A HA -0.095 4.225 4.320 0.001 0.000 0.219 25 A C 2.052 179.586 177.584 -0.083 0.000 1.158 25 A CA 0.715 52.705 52.037 -0.079 0.000 0.661 25 A CB -0.376 18.580 19.000 -0.073 0.000 0.801 25 A HN 0.153 nan 8.150 nan 0.000 0.452 26 L N -1.379 119.781 121.223 -0.105 0.000 2.376 26 L HA 0.148 4.489 4.340 0.001 0.000 0.219 26 L C 1.605 178.418 176.870 -0.095 0.000 1.133 26 L CA 0.475 55.252 54.840 -0.105 0.000 0.816 26 L CB -0.773 41.209 42.059 -0.128 0.000 0.933 26 L HN 0.653 nan 8.230 nan 0.000 0.449 27 G N 0.439 109.181 108.800 -0.098 0.000 2.642 27 G HA2 -0.300 3.660 3.960 0.001 0.000 0.231 27 G HA3 -0.300 3.660 3.960 0.001 0.000 0.231 27 G C -0.254 174.601 174.900 -0.076 0.000 1.338 27 G CA -0.177 44.880 45.100 -0.072 0.000 0.883 27 G HN 0.423 nan 8.290 nan 0.000 0.570 28 N N 0.915 119.598 118.700 -0.029 0.000 2.739 28 N HA 0.399 5.140 4.740 0.001 0.000 0.266 28 N C 0.140 175.670 175.510 0.033 0.000 1.168 28 N CA 0.190 53.247 53.050 0.011 0.000 1.055 28 N CB 0.756 39.262 38.487 0.032 0.000 1.393 28 N HN 0.864 nan 8.380 nan 0.000 0.514 29 V N -1.288 118.645 119.914 0.031 0.000 2.769 29 V HA 0.359 4.480 4.120 0.001 0.000 0.312 29 V C 0.835 177.047 176.094 0.197 0.000 1.061 29 V CA -0.964 61.382 62.300 0.076 0.000 0.931 29 V CB 2.315 34.154 31.823 0.026 0.000 1.010 29 V HN 0.252 nan 8.190 nan 0.000 0.433 30 K N 0.770 121.290 120.400 0.199 0.000 2.097 30 K HA 0.154 4.475 4.320 0.001 0.000 0.205 30 K C 0.266 177.018 176.600 0.254 0.000 1.050 30 K CA 1.016 57.437 56.287 0.222 0.000 0.938 30 K CB 0.065 32.676 32.500 0.185 0.000 0.718 30 K HN 0.539 nan 8.250 nan 0.000 0.442 31 R N 1.308 121.949 120.500 0.236 0.000 2.502 31 R HA 0.279 4.619 4.340 0.001 0.000 0.300 31 R C -0.881 175.522 176.300 0.171 0.000 0.984 31 R CA -0.481 55.760 56.100 0.234 0.000 0.882 31 R CB 1.680 32.108 30.300 0.213 0.000 1.180 31 R HN 0.169 nan 8.270 nan 0.000 0.444 32 K N 1.438 121.939 120.400 0.168 0.000 2.579 32 K HA 0.604 4.924 4.320 0.001 0.000 0.284 32 K C -1.180 175.450 176.600 0.050 0.000 0.990 32 K CA -0.913 55.406 56.287 0.053 0.000 0.880 32 K CB 2.331 34.801 32.500 -0.049 0.000 1.488 32 K HN 0.423 nan 8.250 nan 0.000 0.425 33 I N 0.431 120.984 120.570 -0.030 0.000 2.722 33 I HA 0.612 4.782 4.170 0.001 0.000 0.295 33 I C -1.663 174.379 176.117 -0.125 0.000 1.161 33 I CA -0.742 60.524 61.300 -0.058 0.000 1.032 33 I CB 2.258 40.200 38.000 -0.096 0.000 1.244 33 I HN 0.961 nan 8.210 nan 0.000 0.421 34 A N 7.069 129.832 122.820 -0.094 0.000 2.303 34 A HA 0.762 5.082 4.320 0.001 0.000 0.320 34 A C -1.325 176.214 177.584 -0.075 0.000 1.192 34 A CA -0.449 51.527 52.037 -0.102 0.000 0.821 34 A CB 1.279 20.219 19.000 -0.099 0.000 1.188 34 A HN 0.430 nan 8.150 nan 0.000 0.492 35 V N 1.797 121.683 119.914 -0.047 0.000 2.495 35 V HA 0.781 4.901 4.120 0.001 0.000 0.298 35 V C 0.599 176.714 176.094 0.035 0.000 1.031 35 V CA -0.135 62.167 62.300 0.003 0.000 0.871 35 V CB 1.855 33.714 31.823 0.058 0.000 0.988 35 V HN 1.165 nan 8.190 nan 0.000 0.432 36 G N 4.444 113.244 108.800 0.001 0.000 2.590 36 G HA2 0.785 4.746 3.960 0.001 0.000 0.310 36 G HA3 0.785 4.746 3.960 0.001 0.000 0.310 36 G C -1.209 173.667 174.900 -0.040 0.000 1.347 36 G CA -0.469 44.623 45.100 -0.012 0.000 0.963 36 G HN 0.604 nan 8.290 nan 0.000 0.494 37 I N 1.871 122.430 120.570 -0.018 0.000 2.478 37 I HA 0.239 4.410 4.170 0.001 0.000 0.287 37 I C -1.341 174.752 176.117 -0.041 0.000 1.042 37 I CA -0.814 60.489 61.300 0.004 0.000 1.067 37 I CB 2.404 40.483 38.000 0.131 0.000 1.233 37 I HN 0.365 nan 8.210 nan 0.000 0.431 38 D N 5.559 125.878 120.400 -0.134 0.000 2.274 38 D HA 0.111 4.751 4.640 0.001 0.000 0.239 38 D C -0.344 175.870 176.300 -0.144 0.000 1.104 38 D CA -0.227 53.676 54.000 -0.162 0.000 0.840 38 D CB 0.932 41.628 40.800 -0.174 0.000 1.100 38 D HN 0.362 nan 8.370 nan 0.000 0.477 39 N N 3.612 122.049 118.700 -0.439 0.000 2.469 39 N HA 0.079 4.819 4.740 0.001 0.000 0.239 39 N C -0.738 174.521 175.510 -0.420 0.000 1.053 39 N CA -0.131 52.463 53.050 -0.761 0.000 0.937 39 N CB 0.528 37.992 38.487 -1.704 0.000 1.163 39 N HN 0.301 nan 8.380 nan 0.000 0.509 40 E N 1.376 121.502 120.200 -0.124 0.000 2.815 40 E HA 0.055 4.405 4.350 0.001 0.000 0.211 40 E C 0.628 177.388 176.600 0.266 0.000 1.004 40 E CA 0.013 56.393 56.400 -0.033 0.000 1.173 40 E CB -0.002 29.704 29.700 0.009 0.000 1.163 40 E HN 0.665 nan 8.360 nan 0.000 0.449 41 S N -0.819 115.043 115.700 0.269 0.000 2.528 41 S HA 0.136 4.606 4.470 0.001 0.000 0.219 41 S C 1.693 176.414 174.600 0.201 0.000 0.985 41 S CA 0.633 59.008 58.200 0.292 0.000 0.914 41 S CB 0.128 63.600 63.200 0.453 0.000 0.776 41 S HN 0.330 nan 8.310 nan 0.000 0.526 42 G N 0.995 109.894 108.800 0.166 0.000 2.205 42 G HA2 -0.221 3.739 3.960 0.001 0.000 0.261 42 G HA3 -0.221 3.739 3.960 0.001 0.000 0.261 42 G C -0.005 174.879 174.900 -0.027 0.000 0.980 42 G CA 0.452 45.434 45.100 -0.196 0.000 0.632 42 G HN 0.547 nan 8.290 nan 0.000 0.533 43 K N 0.901 121.368 120.400 0.111 0.000 2.156 43 K HA 0.636 4.956 4.320 0.001 0.000 0.250 43 K C 0.013 176.683 176.600 0.117 0.000 0.955 43 K CA -0.429 55.950 56.287 0.153 0.000 0.855 43 K CB 1.207 33.873 32.500 0.278 0.000 1.101 43 K HN 0.102 nan 8.250 nan 0.000 0.434 44 T N 1.642 116.272 114.554 0.127 0.000 2.856 44 T HA 0.290 4.640 4.350 0.001 0.000 0.292 44 T C -0.370 174.516 174.700 0.311 0.000 0.980 44 T CA -0.386 61.772 62.100 0.096 0.000 1.091 44 T CB 0.295 69.208 68.868 0.075 0.000 0.936 44 T HN 0.235 nan 8.240 nan 0.000 0.503 45 W N 1.780 123.093 121.300 0.022 0.000 2.496 45 W HA 0.516 5.177 4.660 0.001 0.000 0.327 45 W C 0.083 176.664 176.519 0.104 0.000 1.086 45 W CA -1.039 56.343 57.345 0.063 0.000 1.222 45 W CB 0.348 29.783 29.460 -0.041 0.000 1.304 45 W HN 0.404 nan 8.180 nan 0.000 0.547 46 T N 2.012 116.772 114.554 0.344 0.000 2.841 46 T HA 0.583 4.933 4.350 0.001 0.000 0.285 46 T C -0.008 174.653 174.700 -0.065 0.000 0.991 46 T CA -0.543 61.572 62.100 0.025 0.000 0.966 46 T CB 1.520 70.335 68.868 -0.090 0.000 0.962 46 T HN 0.466 nan 8.240 nan 0.000 0.438 47 A N 3.973 126.598 122.820 -0.325 0.000 2.511 47 A HA 0.471 4.791 4.320 0.001 0.000 0.242 47 A C 0.968 178.326 177.584 -0.377 0.000 1.069 47 A CA 0.012 51.590 52.037 -0.765 0.000 0.763 47 A CB 0.071 18.756 19.000 -0.526 0.000 1.001 47 A HN 0.970 nan 8.150 nan 0.000 0.498 48 M N 1.303 120.658 119.600 -0.407 0.000 2.731 48 M HA 0.172 4.653 4.480 0.001 0.000 0.231 48 M C 0.497 176.702 176.300 -0.158 0.000 1.295 48 M CA 0.612 55.797 55.300 -0.192 0.000 1.283 48 M CB 0.013 32.526 32.600 -0.146 0.000 1.146 48 M HN 0.967 nan 8.290 nan 0.000 0.523 49 N N -0.590 118.001 118.700 -0.182 0.000 3.046 49 N HA 0.184 4.925 4.740 0.001 0.000 0.243 49 N C -1.772 173.674 175.510 -0.108 0.000 1.452 49 N CA -0.505 52.484 53.050 -0.101 0.000 0.882 49 N CB 1.371 39.842 38.487 -0.027 0.000 1.425 49 N HN -0.118 nan 8.380 nan 0.000 0.517 50 T N 1.082 115.606 114.554 -0.051 0.000 2.770 50 T HA 0.265 4.616 4.350 0.001 0.000 0.283 50 T C -1.234 173.420 174.700 -0.076 0.000 0.988 50 T CA -0.285 61.751 62.100 -0.106 0.000 0.957 50 T CB 0.194 68.981 68.868 -0.135 0.000 0.930 50 T HN 0.436 nan 8.240 nan 0.000 0.443 51 Y N 3.892 124.063 120.300 -0.215 0.000 2.425 51 Y HA 0.506 5.056 4.550 0.001 0.000 0.347 51 Y C -1.156 174.568 175.900 -0.294 0.000 0.976 51 Y CA -1.633 56.369 58.100 -0.163 0.000 1.190 51 Y CB 0.042 38.428 38.460 -0.123 0.000 1.136 51 Y HN 0.557 nan 8.280 nan 0.000 0.517 52 F N 7.357 126.944 119.950 -0.605 0.000 2.375 52 F HA 0.295 4.822 4.527 0.001 0.000 0.362 52 F C 1.342 176.581 175.800 -0.934 0.000 1.129 52 F CA -0.424 57.244 58.000 -0.552 0.000 1.154 52 F CB 1.006 39.866 39.000 -0.234 0.000 1.205 52 F HN 0.559 nan 8.300 nan 0.000 0.513 53 R N 1.331 121.362 120.500 -0.780 0.000 2.075 53 R HA 0.023 4.363 4.340 0.001 0.000 0.232 53 R C -0.329 175.762 176.300 -0.349 0.000 1.126 53 R CA 1.138 56.838 56.100 -0.667 0.000 0.963 53 R CB 0.005 29.731 30.300 -0.956 0.000 0.858 53 R HN 0.479 nan 8.270 nan 0.000 0.435 54 S N -1.418 114.158 115.700 -0.207 0.000 2.546 54 S HA 0.682 5.153 4.470 0.001 0.000 0.274 54 S C -0.606 174.013 174.600 0.032 0.000 1.121 54 S CA -0.596 57.550 58.200 -0.089 0.000 0.887 54 S CB 1.824 64.970 63.200 -0.090 0.000 1.094 54 S HN 0.727 nan 8.310 nan 0.000 0.474 55 G N 1.016 109.784 108.800 -0.052 0.000 2.660 55 G HA2 0.162 4.123 3.960 0.001 0.000 0.215 55 G HA3 0.162 4.123 3.960 0.001 0.000 0.215 55 G C -0.339 174.274 174.900 -0.480 0.000 1.345 55 G CA -0.029 44.993 45.100 -0.131 0.000 0.877 55 G HN 1.176 nan 8.290 nan 0.000 0.549 56 T N -1.902 112.187 114.554 -0.775 0.000 2.718 56 T HA 0.756 5.106 4.350 0.001 0.000 0.306 56 T C -0.999 173.137 174.700 -0.940 0.000 1.485 56 T CA 1.012 62.451 62.100 -1.101 0.000 0.997 56 T CB 1.399 69.975 68.868 -0.486 0.000 1.504 56 T HN 2.275 nan 8.240 nan 0.000 0.497 57 S N 0.192 115.508 115.700 -0.641 0.000 2.537 57 S HA 0.495 4.966 4.470 0.001 0.000 0.270 57 S C -0.949 173.586 174.600 -0.110 0.000 1.142 57 S CA -0.269 57.779 58.200 -0.253 0.000 0.870 57 S CB 1.633 64.807 63.200 -0.044 0.000 1.112 57 S HN 0.855 nan 8.310 nan 0.000 0.466 58 D N 2.500 122.849 120.400 -0.086 0.000 2.363 58 D HA 0.160 4.800 4.640 0.001 0.000 0.214 58 D C 0.268 176.579 176.300 0.018 0.000 1.093 58 D CA -0.102 53.881 54.000 -0.029 0.000 0.837 58 D CB -0.073 40.701 40.800 -0.044 0.000 0.948 58 D HN 0.362 nan 8.370 nan 0.000 0.507 59 I N 1.779 122.371 120.570 0.036 0.000 2.371 59 I HA 0.122 4.292 4.170 0.001 0.000 0.290 59 I C 0.523 176.783 176.117 0.238 0.000 1.028 59 I CA -1.065 60.301 61.300 0.111 0.000 1.345 59 I CB 1.302 39.343 38.000 0.069 0.000 1.407 59 I HN -0.208 nan 8.210 nan 0.000 0.501 60 V N 7.265 127.284 119.914 0.174 0.000 2.450 60 V HA -0.086 4.034 4.120 0.001 0.000 0.281 60 V C 0.538 176.760 176.094 0.214 0.000 1.019 60 V CA -0.410 61.991 62.300 0.168 0.000 1.062 60 V CB 0.656 32.545 31.823 0.110 0.000 0.979 60 V HN 0.442 nan 8.190 nan 0.000 0.477 61 L N 10.336 131.670 121.223 0.186 0.000 2.615 61 L HA 0.214 4.554 4.340 0.001 0.000 0.271 61 L C -2.007 174.944 176.870 0.135 0.000 1.183 61 L CA -0.804 54.082 54.840 0.078 0.000 0.933 61 L CB 0.034 42.026 42.059 -0.112 0.000 1.199 61 L HN 0.448 nan 8.230 nan 0.000 0.487 62 P HA -0.031 nan 4.420 nan 0.000 0.260 62 P C -0.079 177.395 177.300 0.290 0.000 1.185 62 P CA 0.448 63.690 63.100 0.237 0.000 0.763 62 P CB 0.468 32.304 31.700 0.227 0.000 0.776 63 H N 3.385 122.544 119.070 0.150 0.000 2.333 63 H HA 0.035 4.592 4.556 0.001 0.000 0.302 63 H C 0.392 175.843 175.328 0.205 0.000 1.075 63 H CA 1.535 57.661 56.048 0.131 0.000 1.348 63 H CB 0.376 30.183 29.762 0.076 0.000 1.393 63 H HN 0.057 nan 8.280 nan 0.000 0.509 64 K N 0.462 120.938 120.400 0.127 0.000 2.502 64 K HA 0.394 4.715 4.320 0.001 0.000 0.254 64 K C -1.890 174.755 176.600 0.075 0.000 0.947 64 K CA -0.654 55.670 56.287 0.063 0.000 0.834 64 K CB 1.499 34.059 32.500 0.101 0.000 1.112 64 K HN -0.002 nan 8.250 nan 0.000 0.427 65 V N 4.183 124.131 119.914 0.057 0.000 2.340 65 V HA 0.593 4.713 4.120 0.001 0.000 0.277 65 V C 0.079 176.038 176.094 -0.225 0.000 1.017 65 V CA -0.969 61.276 62.300 -0.091 0.000 0.820 65 V CB 0.900 32.630 31.823 -0.155 0.000 1.028 65 V HN 0.917 nan 8.190 nan 0.000 0.436 66 A N 2.733 125.451 122.820 -0.171 0.000 2.296 66 A HA 0.519 4.840 4.320 0.001 0.000 0.264 66 A C 0.146 177.579 177.584 -0.251 0.000 1.097 66 A CA -0.255 51.690 52.037 -0.154 0.000 0.811 66 A CB 0.003 18.967 19.000 -0.061 0.000 1.072 66 A HN 1.012 nan 8.150 nan 0.000 0.495 67 H N -0.768 118.154 119.070 -0.247 0.000 3.034 67 H HA 0.344 4.901 4.556 0.001 0.000 0.324 67 H C 1.315 176.537 175.328 -0.176 0.000 1.015 67 H CA 1.636 57.544 56.048 -0.233 0.000 1.429 67 H CB 0.246 29.930 29.762 -0.130 0.000 1.429 67 H HN 1.486 nan 8.280 nan 0.000 0.585 68 G N 3.571 111.905 108.800 -0.778 0.000 2.175 68 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 68 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 68 G C -0.186 174.535 174.900 -0.300 0.000 0.982 68 G CA 0.125 44.916 45.100 -0.515 0.000 0.641 68 G HN 0.633 nan 8.290 nan 0.000 0.527 69 K N 0.100 120.310 120.400 -0.317 0.000 2.267 69 K HA 0.871 5.191 4.320 0.001 0.000 0.246 69 K C -0.037 176.406 176.600 -0.263 0.000 0.954 69 K CA 0.053 56.200 56.287 -0.234 0.000 0.824 69 K CB 2.196 34.579 32.500 -0.194 0.000 1.167 69 K HN 0.748 nan 8.250 nan 0.000 0.431 70 A N 1.793 124.511 122.820 -0.170 0.000 2.380 70 A HA 0.735 5.055 4.320 0.001 0.000 0.315 70 A C -0.852 176.683 177.584 -0.081 0.000 1.101 70 A CA -0.815 51.136 52.037 -0.144 0.000 0.771 70 A CB 0.741 19.678 19.000 -0.104 0.000 1.287 70 A HN 0.611 nan 8.150 nan 0.000 0.436 71 L N -0.308 120.887 121.223 -0.046 0.000 2.331 71 L HA 0.915 5.255 4.340 0.001 0.000 0.275 71 L C -1.227 175.676 176.870 0.056 0.000 1.022 71 L CA -0.734 54.121 54.840 0.025 0.000 0.812 71 L CB 0.904 42.999 42.059 0.059 0.000 1.257 71 L HN 0.345 nan 8.230 nan 0.000 0.435 72 L N 3.495 124.771 121.223 0.088 0.000 2.329 72 L HA 0.638 4.978 4.340 0.001 0.000 0.279 72 L C -0.616 176.378 176.870 0.207 0.000 1.014 72 L CA -0.216 54.683 54.840 0.098 0.000 0.814 72 L CB 1.158 43.244 42.059 0.046 0.000 1.257 72 L HN 0.713 nan 8.230 nan 0.000 0.424 73 Y N 2.556 122.861 120.300 0.010 0.000 2.655 73 Y HA 0.666 5.216 4.550 0.001 0.000 0.336 73 Y C -0.844 175.040 175.900 -0.027 0.000 1.154 73 Y CA -1.218 56.894 58.100 0.019 0.000 1.055 73 Y CB 1.980 40.471 38.460 0.052 0.000 1.295 73 Y HN 0.810 nan 8.280 nan 0.000 0.465 74 N N 0.615 118.894 118.700 -0.702 0.000 2.825 74 N HA 0.784 5.524 4.740 0.001 0.000 0.253 74 N C -1.460 173.667 175.510 -0.638 0.000 1.426 74 N CA -0.183 52.562 53.050 -0.509 0.000 0.851 74 N CB 1.737 40.055 38.487 -0.281 0.000 1.470 74 N HN 0.949 nan 8.380 nan 0.000 0.517 75 G N -1.291 107.315 108.800 -0.324 0.000 2.660 75 G HA2 0.637 4.598 3.960 0.001 0.000 0.290 75 G HA3 0.637 4.598 3.960 0.001 0.000 0.290 75 G C -2.085 172.754 174.900 -0.102 0.000 1.432 75 G CA -0.795 44.214 45.100 -0.152 0.000 0.807 75 G HN 0.953 nan 8.290 nan 0.000 0.485 76 Q N -1.016 118.727 119.800 -0.096 0.000 2.590 76 Q HA 0.518 4.858 4.340 0.001 0.000 0.295 76 Q C -0.815 175.159 176.000 -0.044 0.000 0.973 76 Q CA -1.194 54.578 55.803 -0.051 0.000 0.768 76 Q CB 1.861 30.554 28.738 -0.076 0.000 1.479 76 Q HN 0.696 nan 8.270 nan 0.000 0.419 77 K N 1.117 121.524 120.400 0.012 0.000 2.276 77 K HA 0.206 4.526 4.320 0.001 0.000 0.259 77 K C -0.314 176.258 176.600 -0.047 0.000 1.001 77 K CA -0.532 55.762 56.287 0.012 0.000 0.927 77 K CB 0.273 32.820 32.500 0.078 0.000 0.969 77 K HN 0.466 nan 8.250 nan 0.000 0.490 78 N N 1.829 120.489 118.700 -0.066 0.000 2.395 78 N HA -0.010 4.730 4.740 0.001 0.000 0.246 78 N C -0.154 175.322 175.510 -0.056 0.000 1.246 78 N CA 0.043 53.043 53.050 -0.083 0.000 0.879 78 N CB 0.423 38.858 38.487 -0.087 0.000 1.098 78 N HN 0.408 nan 8.380 nan 0.000 0.444 79 R N 0.927 121.393 120.500 -0.058 0.000 2.694 79 R HA 0.392 4.733 4.340 0.001 0.000 0.268 79 R C 1.081 177.360 176.300 -0.034 0.000 1.061 79 R CA -0.141 55.935 56.100 -0.039 0.000 1.133 79 R CB -0.568 29.707 30.300 -0.041 0.000 1.020 79 R HN 0.841 nan 8.270 nan 0.000 0.475 80 G N 1.884 110.672 108.800 -0.020 0.000 2.710 80 G HA2 -0.171 3.790 3.960 0.001 0.000 0.668 80 G HA3 -0.171 3.790 3.960 0.001 0.000 0.668 80 G C -2.544 172.343 174.900 -0.023 0.000 1.320 80 G CA -1.074 44.014 45.100 -0.020 0.000 0.860 80 G HN 0.455 nan 8.290 nan 0.000 0.538 81 P HA 0.418 nan 4.420 nan 0.000 0.241 81 P C -0.313 176.942 177.300 -0.075 0.000 1.760 81 P CA 0.042 63.123 63.100 -0.031 0.000 1.081 81 P CB 0.687 32.377 31.700 -0.017 0.000 1.975 82 V N 1.326 121.169 119.914 -0.118 0.000 2.680 82 V HA 0.693 4.813 4.120 0.001 0.000 0.309 82 V C 0.060 175.920 176.094 -0.390 0.000 1.052 82 V CA -1.007 61.182 62.300 -0.185 0.000 0.908 82 V CB 2.001 33.743 31.823 -0.134 0.000 1.001 82 V HN 0.263 nan 8.190 nan 0.000 0.431 83 A N 4.453 126.972 122.820 -0.501 0.000 3.197 83 A HA 0.618 4.938 4.320 0.001 0.000 0.263 83 A C 0.474 177.636 177.584 -0.704 0.000 1.524 83 A CA 0.291 51.688 52.037 -1.066 0.000 1.176 83 A CB -0.954 17.685 19.000 -0.602 0.000 1.096 83 A HN 1.125 nan 8.150 nan 0.000 0.655 84 T N -3.386 110.907 114.554 -0.436 0.000 2.916 84 T HA 0.770 5.120 4.350 0.001 0.000 0.292 84 T C 0.471 175.219 174.700 0.081 0.000 1.055 84 T CA -0.095 61.945 62.100 -0.100 0.000 1.009 84 T CB 1.843 70.655 68.868 -0.094 0.000 1.118 84 T HN 0.423 nan 8.240 nan 0.000 0.497 85 G N -0.495 108.371 108.800 0.110 0.000 3.019 85 G HA2 0.625 4.586 3.960 0.001 0.000 0.152 85 G HA3 0.625 4.586 3.960 0.001 0.000 0.152 85 G C -1.009 173.964 174.900 0.122 0.000 1.320 85 G CA -0.480 44.712 45.100 0.152 0.000 1.013 85 G HN 1.094 nan 8.290 nan 0.000 0.593 86 V N -0.104 119.917 119.914 0.178 0.000 2.482 86 V HA 0.657 4.778 4.120 0.001 0.000 0.295 86 V C -1.304 175.008 176.094 0.364 0.000 1.026 86 V CA -0.509 61.956 62.300 0.274 0.000 0.856 86 V CB 1.375 33.372 31.823 0.289 0.000 1.001 86 V HN 0.467 nan 8.190 nan 0.000 0.424 87 V N 6.253 126.308 119.914 0.234 0.000 2.612 87 V HA 1.000 5.120 4.120 0.001 0.000 0.301 87 V C 0.336 176.169 176.094 -0.436 0.000 1.059 87 V CA 0.323 62.569 62.300 -0.090 0.000 0.886 87 V CB 1.387 33.074 31.823 -0.227 0.000 1.007 87 V HN 1.177 nan 8.190 nan 0.000 0.426 88 G N 2.577 110.705 108.800 -1.120 0.000 2.559 88 G HA2 0.674 4.635 3.960 0.001 0.000 0.291 88 G HA3 0.674 4.635 3.960 0.001 0.000 0.291 88 G C -2.125 172.163 174.900 -1.020 0.000 1.424 88 G CA -0.522 43.892 45.100 -1.143 0.000 0.786 88 G HN 0.583 nan 8.290 nan 0.000 0.485 89 V N 0.640 120.289 119.914 -0.442 0.000 2.577 89 V HA 0.491 4.611 4.120 0.001 0.000 0.303 89 V C -0.331 175.738 176.094 -0.041 0.000 1.042 89 V CA -0.526 61.693 62.300 -0.134 0.000 0.872 89 V CB 1.549 33.392 31.823 0.035 0.000 0.998 89 V HN 0.644 nan 8.190 nan 0.000 0.423 90 I N 3.791 124.402 120.570 0.070 0.000 2.353 90 I HA 0.753 4.924 4.170 0.001 0.000 0.293 90 I C 0.363 176.506 176.117 0.042 0.000 0.992 90 I CA -0.304 61.025 61.300 0.048 0.000 1.268 90 I CB 1.707 39.783 38.000 0.126 0.000 1.387 90 I HN 0.710 nan 8.210 nan 0.000 0.478 91 A N 6.407 129.199 122.820 -0.046 0.000 2.343 91 A HA 0.721 5.041 4.320 0.001 0.000 0.308 91 A C -1.541 175.950 177.584 -0.154 0.000 1.092 91 A CA -0.332 51.674 52.037 -0.052 0.000 0.751 91 A CB 0.653 19.604 19.000 -0.081 0.000 1.203 91 A HN 0.579 nan 8.150 nan 0.000 0.452 92 Y N 1.310 121.518 120.300 -0.153 0.000 2.393 92 Y HA 0.495 5.045 4.550 0.001 0.000 0.341 92 Y C 0.967 176.766 175.900 -0.167 0.000 0.988 92 Y CA -0.200 57.803 58.100 -0.160 0.000 1.078 92 Y CB 2.276 40.590 38.460 -0.242 0.000 1.203 92 Y HN 0.772 nan 8.280 nan 0.000 0.453 93 S N 3.806 119.517 115.700 0.018 0.000 2.586 93 S HA 0.692 5.162 4.470 0.001 0.000 0.274 93 S C -0.452 174.184 174.600 0.060 0.000 1.281 93 S CA -0.817 57.387 58.200 0.006 0.000 1.035 93 S CB 0.793 63.992 63.200 -0.001 0.000 0.962 93 S HN 0.632 nan 8.310 nan 0.000 0.512 94 M N 2.152 121.774 119.600 0.037 0.000 2.578 94 M HA 0.298 4.779 4.480 0.001 0.000 0.321 94 M C 1.263 177.630 176.300 0.112 0.000 1.182 94 M CA -0.780 54.595 55.300 0.126 0.000 0.965 94 M CB 2.155 34.809 32.600 0.090 0.000 1.694 94 M HN 0.939 nan 8.290 nan 0.000 0.461 95 S N -0.569 115.220 115.700 0.149 0.000 2.493 95 S HA -0.152 4.318 4.470 0.001 0.000 0.243 95 S C 0.833 175.477 174.600 0.073 0.000 0.991 95 S CA 1.453 59.713 58.200 0.100 0.000 0.957 95 S CB -0.687 62.572 63.200 0.098 0.000 0.756 95 S HN 0.817 nan 8.310 nan 0.000 0.521 96 D N 0.270 120.713 120.400 0.071 0.000 2.340 96 D HA 0.246 4.886 4.640 0.001 0.000 0.220 96 D C 1.369 177.685 176.300 0.027 0.000 1.039 96 D CA 0.554 54.585 54.000 0.052 0.000 0.866 96 D CB -0.644 40.194 40.800 0.063 0.000 0.913 96 D HN 0.550 nan 8.370 nan 0.000 0.523 97 G N -0.206 108.605 108.800 0.019 0.000 2.157 97 G HA2 -0.251 3.709 3.960 0.001 0.000 0.239 97 G HA3 -0.251 3.709 3.960 0.001 0.000 0.239 97 G C 0.080 174.960 174.900 -0.033 0.000 0.982 97 G CA -0.100 45.001 45.100 0.001 0.000 0.650 97 G HN 0.397 nan 8.290 nan 0.000 0.527 98 N N -0.143 118.519 118.700 -0.062 0.000 2.530 98 N HA 0.725 5.466 4.740 0.001 0.000 0.283 98 N C -0.399 175.057 175.510 -0.090 0.000 1.238 98 N CA 0.081 53.054 53.050 -0.128 0.000 0.971 98 N CB 1.019 39.341 38.487 -0.276 0.000 1.195 98 N HN 0.071 nan 8.380 nan 0.000 0.583 99 T N 0.854 115.357 114.554 -0.084 0.000 2.848 99 T HA 0.395 4.745 4.350 0.001 0.000 0.285 99 T C -0.652 174.021 174.700 -0.044 0.000 0.995 99 T CA -0.469 61.604 62.100 -0.046 0.000 0.970 99 T CB 1.291 70.156 68.868 -0.005 0.000 0.976 99 T HN 0.226 nan 8.240 nan 0.000 0.441 100 L N 3.786 124.928 121.223 -0.134 0.000 2.264 100 L HA 0.793 5.133 4.340 0.001 0.000 0.289 100 L C -0.302 176.545 176.870 -0.037 0.000 1.044 100 L CA -0.199 54.537 54.840 -0.173 0.000 0.807 100 L CB 0.332 42.066 42.059 -0.543 0.000 1.192 100 L HN 0.756 nan 8.230 nan 0.000 0.425 101 A N 5.129 127.995 122.820 0.076 0.000 2.331 101 A HA 0.801 5.121 4.320 0.001 0.000 0.320 101 A C -1.299 176.377 177.584 0.153 0.000 1.138 101 A CA -0.549 51.572 52.037 0.139 0.000 0.790 101 A CB 1.487 20.655 19.000 0.280 0.000 1.206 101 A HN 0.498 nan 8.150 nan 0.000 0.470 102 V N 3.384 123.400 119.914 0.169 0.000 2.483 102 V HA 0.402 4.522 4.120 0.001 0.000 0.297 102 V C -0.595 175.653 176.094 0.256 0.000 1.027 102 V CA -0.466 61.982 62.300 0.247 0.000 0.855 102 V CB 1.361 33.345 31.823 0.268 0.000 0.995 102 V HN 0.875 nan 8.190 nan 0.000 0.424 103 L N 6.789 128.181 121.223 0.282 0.000 2.307 103 L HA 0.808 5.148 4.340 0.001 0.000 0.282 103 L C -0.779 176.318 176.870 0.378 0.000 1.051 103 L CA 0.185 55.150 54.840 0.208 0.000 0.804 103 L CB 1.031 43.210 42.059 0.199 0.000 1.197 103 L HN 0.594 nan 8.230 nan 0.000 0.431 104 F N 1.888 122.014 119.950 0.292 0.000 2.565 104 F HA 0.800 5.327 4.527 0.001 0.000 0.313 104 F C -0.460 175.512 175.800 0.288 0.000 1.091 104 F CA -0.940 57.251 58.000 0.317 0.000 0.915 104 F CB 1.697 40.847 39.000 0.249 0.000 1.208 104 F HN 0.442 nan 8.300 nan 0.000 0.453 105 S N 2.314 118.308 115.700 0.491 0.000 2.776 105 S HA 0.669 5.139 4.470 0.001 0.000 0.284 105 S C -1.861 172.979 174.600 0.401 0.000 1.160 105 S CA -0.473 57.948 58.200 0.367 0.000 1.051 105 S CB 1.197 64.622 63.200 0.376 0.000 1.037 105 S HN 0.677 nan 8.310 nan 0.000 0.485 106 V N 7.718 127.833 119.914 0.335 0.000 2.305 106 V HA 0.480 4.600 4.120 0.001 0.000 0.275 106 V C -2.231 173.961 176.094 0.163 0.000 1.020 106 V CA -1.665 60.810 62.300 0.292 0.000 0.811 106 V CB 1.112 33.115 31.823 0.300 0.000 1.031 106 V HN 0.674 nan 8.190 nan 0.000 0.439 107 P HA 0.208 nan 4.420 nan 0.000 0.276 107 P C 0.168 177.376 177.300 -0.153 0.000 1.261 107 P CA -0.222 62.854 63.100 -0.039 0.000 0.800 107 P CB 1.448 33.154 31.700 0.010 0.000 1.066 108 Y N -0.150 120.087 120.300 -0.104 0.000 2.231 108 Y HA 0.010 4.560 4.550 0.001 0.000 0.294 108 Y C 0.884 176.718 175.900 -0.109 0.000 1.120 108 Y CA 1.128 59.184 58.100 -0.074 0.000 1.141 108 Y CB 0.149 38.619 38.460 0.016 0.000 1.022 108 Y HN 0.209 nan 8.280 nan 0.000 0.523 109 D N -0.259 120.235 120.400 0.156 0.000 2.456 109 D HA 0.035 4.675 4.640 0.001 0.000 0.219 109 D C -0.360 175.991 176.300 0.085 0.000 1.126 109 D CA -0.168 53.928 54.000 0.161 0.000 0.890 109 D CB -0.026 40.967 40.800 0.322 0.000 1.025 109 D HN 0.252 nan 8.370 nan 0.000 0.511 110 Y N 1.855 122.230 120.300 0.125 0.000 2.578 110 Y HA 0.000 4.551 4.550 0.001 0.000 0.297 110 Y C 1.840 177.754 175.900 0.024 0.000 1.176 110 Y CA 0.093 58.248 58.100 0.092 0.000 1.315 110 Y CB -0.112 38.367 38.460 0.031 0.000 1.031 110 Y HN 0.365 nan 8.280 nan 0.000 0.524 111 N N -1.289 117.477 118.700 0.110 0.000 2.188 111 N HA -0.174 4.567 4.740 0.001 0.000 0.184 111 N C 1.130 176.485 175.510 -0.259 0.000 1.018 111 N CA 1.432 54.434 53.050 -0.080 0.000 0.858 111 N CB -0.412 38.013 38.487 -0.103 0.000 0.989 111 N HN 0.452 nan 8.380 nan 0.000 0.426 112 W N -1.013 120.167 121.300 -0.200 0.000 2.792 112 W HA 0.231 4.892 4.660 0.000 0.000 0.262 112 W C 0.011 176.330 176.519 -0.332 0.000 1.212 112 W CA -0.163 56.930 57.345 -0.420 0.000 1.433 112 W CB 0.184 29.097 29.460 -0.911 0.000 1.004 112 W HN -0.137 nan 8.180 nan 0.000 0.608 113 Y N -0.402 120.122 120.300 0.373 0.000 2.621 113 Y HA 0.657 5.207 4.550 0.001 0.000 0.334 113 Y C 0.415 176.524 175.900 0.348 0.000 1.074 113 Y CA -2.111 56.201 58.100 0.353 0.000 1.149 113 Y CB 1.175 39.802 38.460 0.278 0.000 1.302 113 Y HN -0.487 nan 8.280 nan 0.000 0.501 114 S N -0.016 116.039 115.700 0.592 0.000 2.667 114 S HA 0.393 4.864 4.470 0.001 0.000 0.292 114 S C -1.198 173.556 174.600 0.257 0.000 1.126 114 S CA -1.068 57.336 58.200 0.341 0.000 0.881 114 S CB 1.228 64.416 63.200 -0.021 0.000 1.132 114 S HN 0.514 nan 8.310 nan 0.000 0.492 115 N N 0.611 119.405 118.700 0.157 0.000 2.492 115 N HA 0.372 5.112 4.740 0.001 0.000 0.262 115 N C -1.397 174.047 175.510 -0.111 0.000 1.202 115 N CA 0.369 53.519 53.050 0.166 0.000 0.926 115 N CB 0.127 38.723 38.487 0.182 0.000 1.078 115 N HN 0.491 nan 8.380 nan 0.000 0.454 116 W N 1.705 123.201 121.300 0.326 0.000 3.107 116 W HA 0.586 5.246 4.660 0.001 0.000 0.331 116 W C -0.574 176.196 176.519 0.419 0.000 1.204 116 W CA -0.784 56.725 57.345 0.272 0.000 1.184 116 W CB 1.052 30.617 29.460 0.175 0.000 1.421 116 W HN 0.377 nan 8.180 nan 0.000 0.544 117 W N 1.650 123.214 121.300 0.439 0.000 3.042 117 W HA 0.727 5.387 4.660 0.001 0.000 0.342 117 W C -1.757 174.958 176.519 0.327 0.000 1.240 117 W CA -1.002 56.563 57.345 0.366 0.000 1.166 117 W CB 1.605 31.264 29.460 0.332 0.000 1.469 117 W HN 0.412 nan 8.180 nan 0.000 0.579 118 N N -0.101 118.875 118.700 0.461 0.000 2.859 118 N HA 0.576 5.317 4.740 0.001 0.000 0.250 118 N C -2.295 173.446 175.510 0.384 0.000 1.341 118 N CA -0.401 52.758 53.050 0.182 0.000 0.881 118 N CB 2.493 40.970 38.487 -0.016 0.000 1.516 118 N HN 0.345 nan 8.380 nan 0.000 0.503 119 V N 1.517 121.617 119.914 0.310 0.000 2.686 119 V HA 0.662 4.782 4.120 0.001 0.000 0.306 119 V C -0.349 175.835 176.094 0.150 0.000 1.065 119 V CA -0.693 61.782 62.300 0.291 0.000 0.894 119 V CB 2.076 34.138 31.823 0.399 0.000 1.004 119 V HN 0.700 nan 8.190 nan 0.000 0.424 120 R N 2.419 122.970 120.500 0.085 0.000 2.698 120 R HA 0.828 5.168 4.340 0.001 0.000 0.275 120 R C -2.106 174.156 176.300 -0.064 0.000 1.001 120 R CA -0.475 55.599 56.100 -0.044 0.000 0.896 120 R CB 2.521 32.707 30.300 -0.190 0.000 1.218 120 R HN 0.507 nan 8.270 nan 0.000 0.462 121 V N 3.880 123.729 119.914 -0.108 0.000 2.435 121 V HA 0.461 4.582 4.120 0.001 0.000 0.290 121 V C -1.083 174.868 176.094 -0.239 0.000 1.030 121 V CA -0.491 61.746 62.300 -0.105 0.000 0.881 121 V CB 1.408 33.212 31.823 -0.032 0.000 0.983 121 V HN 0.621 nan 8.190 nan 0.000 0.445 122 Y N 2.616 122.834 120.300 -0.137 0.000 2.446 122 Y HA 0.477 5.027 4.550 0.001 0.000 0.338 122 Y C 0.361 176.102 175.900 -0.265 0.000 1.055 122 Y CA -0.736 57.289 58.100 -0.124 0.000 1.101 122 Y CB 1.637 40.051 38.460 -0.076 0.000 1.221 122 Y HN 0.481 nan 8.280 nan 0.000 0.460 123 K N 1.730 122.099 120.400 -0.052 0.000 2.270 123 K HA 0.521 4.841 4.320 0.001 0.000 0.276 123 K C 0.254 176.842 176.600 -0.021 0.000 1.023 123 K CA 0.605 56.821 56.287 -0.120 0.000 0.955 123 K CB 0.296 32.812 32.500 0.026 0.000 0.975 123 K HN 0.954 nan 8.250 nan 0.000 0.471 124 G N 2.115 110.889 108.800 -0.044 0.000 2.757 124 G HA2 -0.221 3.739 3.960 0.001 0.000 0.638 124 G HA3 -0.221 3.739 3.960 0.001 0.000 0.638 124 G C -1.229 173.649 174.900 -0.036 0.000 1.344 124 G CA -0.751 44.334 45.100 -0.025 0.000 0.855 124 G HN 0.614 nan 8.290 nan 0.000 0.537 125 Q N 0.415 120.192 119.800 -0.037 0.000 2.390 125 Q HA 0.436 4.776 4.340 0.001 0.000 0.249 125 Q C -0.193 175.762 176.000 -0.075 0.000 0.996 125 Q CA -0.099 55.675 55.803 -0.049 0.000 0.899 125 Q CB 1.153 29.871 28.738 -0.034 0.000 1.216 125 Q HN 0.399 nan 8.270 nan 0.000 0.465 126 K N 3.317 123.651 120.400 -0.110 0.000 2.425 126 K HA 0.365 4.686 4.320 0.001 0.000 0.259 126 K C -0.463 176.037 176.600 -0.167 0.000 0.978 126 K CA -0.611 55.573 56.287 -0.171 0.000 0.883 126 K CB 1.914 34.227 32.500 -0.311 0.000 1.110 126 K HN 0.346 nan 8.250 nan 0.000 0.436 127 R N 0.974 121.393 120.500 -0.136 0.000 2.643 127 R HA 0.154 4.495 4.340 0.001 0.000 0.270 127 R C 0.214 176.428 176.300 -0.142 0.000 1.061 127 R CA -0.268 55.761 56.100 -0.118 0.000 1.107 127 R CB 0.528 30.776 30.300 -0.087 0.000 0.999 127 R HN 0.600 nan 8.270 nan 0.000 0.460 128 A N 2.600 125.356 122.820 -0.106 0.000 2.477 128 A HA 0.183 4.503 4.320 0.001 0.000 0.246 128 A C -0.281 177.210 177.584 -0.156 0.000 1.078 128 A CA -0.086 51.895 52.037 -0.093 0.000 0.770 128 A CB 0.062 19.055 19.000 -0.011 0.000 1.011 128 A HN 0.812 nan 8.150 nan 0.000 0.494 129 D N 0.183 120.384 120.400 -0.331 0.000 2.768 129 D HA 0.234 4.875 4.640 0.001 0.000 0.327 129 D C 0.518 176.257 176.300 -0.935 0.000 1.302 129 D CA -0.507 53.047 54.000 -0.744 0.000 0.897 129 D CB 0.174 40.726 40.800 -0.413 0.000 1.420 129 D HN 0.232 nan 8.370 nan 0.000 0.494 130 Q N 0.167 119.353 119.800 -1.024 0.000 2.096 130 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 130 Q C 2.013 177.960 176.000 -0.089 0.000 0.982 130 Q CA 2.519 58.068 55.803 -0.424 0.000 0.850 130 Q CB -0.112 28.529 28.738 -0.161 0.000 0.901 130 Q HN 0.536 nan 8.270 nan 0.000 0.422 131 R N -0.762 119.656 120.500 -0.136 0.000 2.081 131 R HA -0.123 4.218 4.340 0.001 0.000 0.235 131 R C 2.314 178.595 176.300 -0.031 0.000 1.131 131 R CA 1.696 57.763 56.100 -0.055 0.000 0.960 131 R CB -0.295 29.957 30.300 -0.079 0.000 0.856 131 R HN 0.491 nan 8.270 nan 0.000 0.436 132 M N -0.361 119.187 119.600 -0.086 0.000 2.200 132 M HA -0.168 4.312 4.480 0.001 0.000 0.265 132 M C 1.867 178.197 176.300 0.049 0.000 1.066 132 M CA 1.477 56.749 55.300 -0.048 0.000 1.127 132 M CB -0.196 32.324 32.600 -0.134 0.000 1.379 132 M HN 0.269 nan 8.290 nan 0.000 0.420 133 Y N 1.394 121.666 120.300 -0.047 0.000 2.145 133 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 133 Y C 1.789 177.717 175.900 0.046 0.000 1.145 133 Y CA 2.330 60.433 58.100 0.005 0.000 1.148 133 Y CB -0.543 37.952 38.460 0.058 0.000 0.981 133 Y HN 0.357 nan 8.280 nan 0.000 0.507 134 E N 0.109 120.206 120.200 -0.171 0.000 2.077 134 E HA -0.219 4.131 4.350 0.001 0.000 0.193 134 E C 2.070 178.622 176.600 -0.081 0.000 0.989 134 E CA 1.517 57.843 56.400 -0.123 0.000 0.800 134 E CB -0.167 29.570 29.700 0.062 0.000 0.746 134 E HN 0.663 nan 8.360 nan 0.000 0.452 135 E N 0.669 120.899 120.200 0.050 0.000 2.031 135 E HA -0.176 4.174 4.350 0.001 0.000 0.193 135 E C 2.190 178.800 176.600 0.018 0.000 0.994 135 E CA 0.914 57.406 56.400 0.152 0.000 0.800 135 E CB -0.066 29.747 29.700 0.189 0.000 0.752 135 E HN 0.233 nan 8.360 nan 0.000 0.447 136 L N -0.434 120.777 121.223 -0.020 0.000 2.156 136 L HA -0.152 4.188 4.340 0.001 0.000 0.208 136 L C 2.393 179.149 176.870 -0.191 0.000 1.095 136 L CA 0.889 55.695 54.840 -0.057 0.000 0.770 136 L CB -0.253 41.825 42.059 0.032 0.000 0.914 136 L HN 0.187 nan 8.230 nan 0.000 0.439 137 Y N -1.127 118.876 120.300 -0.495 0.000 2.301 137 Y HA -0.133 4.417 4.550 0.001 0.000 0.295 137 Y C 2.111 177.516 175.900 -0.825 0.000 1.119 137 Y CA 1.254 58.909 58.100 -0.742 0.000 1.162 137 Y CB 0.041 37.828 38.460 -1.121 0.000 1.046 137 Y HN -0.022 nan 8.280 nan 0.000 0.538 138 Y N -1.853 118.119 120.300 -0.547 0.000 2.479 138 Y HA 0.064 4.614 4.550 0.001 0.000 0.283 138 Y C 1.829 177.367 175.900 -0.602 0.000 1.109 138 Y CA 1.502 59.199 58.100 -0.672 0.000 1.239 138 Y CB -0.159 37.842 38.460 -0.766 0.000 1.108 138 Y HN 0.198 nan 8.280 nan 0.000 0.548 139 H N -2.062 116.961 119.070 -0.079 0.000 2.750 139 H HA 0.262 4.818 4.556 0.001 0.000 0.263 139 H C 0.934 176.181 175.328 -0.135 0.000 0.964 139 H CA 0.023 56.018 56.048 -0.089 0.000 1.205 139 H CB 0.643 30.377 29.762 -0.045 0.000 1.454 139 H HN -0.203 nan 8.280 nan 0.000 0.503 140 R N 0.848 121.289 120.500 -0.098 0.000 2.696 140 R HA 0.219 4.559 4.340 0.001 0.000 0.355 140 R C -0.184 175.962 176.300 -0.257 0.000 1.138 140 R CA -0.282 55.735 56.100 -0.138 0.000 1.059 140 R CB -0.159 30.078 30.300 -0.104 0.000 1.380 140 R HN 0.079 nan 8.270 nan 0.000 0.578 141 S N 1.927 117.448 115.700 -0.299 0.000 3.436 141 S HA -0.100 4.370 4.470 0.001 0.000 0.393 141 S C -2.103 172.168 174.600 -0.549 0.000 0.914 141 S CA 0.118 58.093 58.200 -0.375 0.000 1.317 141 S CB -0.777 62.240 63.200 -0.306 0.000 0.920 141 S HN 0.327 nan 8.310 nan 0.000 0.564 142 P HA 0.298 nan 4.420 nan 0.000 0.270 142 P C 0.023 177.028 177.300 -0.492 0.000 1.223 142 P CA -0.272 62.522 63.100 -0.510 0.000 0.785 142 P CB 0.371 31.865 31.700 -0.344 0.000 0.923 143 F N 0.016 119.691 119.950 -0.459 0.000 2.379 143 F HA 0.400 4.928 4.527 0.001 0.000 0.332 143 F C 1.733 177.305 175.800 -0.381 0.000 1.096 143 F CA -0.441 57.168 58.000 -0.652 0.000 1.105 143 F CB 0.528 38.716 39.000 -1.353 0.000 1.189 143 F HN 0.162 nan 8.300 nan 0.000 0.515 144 R N 0.486 120.840 120.500 -0.243 0.000 2.441 144 R HA 0.399 4.739 4.340 0.001 0.000 0.284 144 R C 0.285 176.523 176.300 -0.105 0.000 1.070 144 R CA -0.347 55.442 56.100 -0.519 0.000 1.047 144 R CB 0.696 30.602 30.300 -0.657 0.000 1.016 144 R HN 0.904 nan 8.270 nan 0.000 0.477 145 G N 3.010 111.763 108.800 -0.078 0.000 2.716 145 G HA2 -0.007 3.953 3.960 0.001 0.000 0.296 145 G HA3 -0.007 3.953 3.960 0.001 0.000 0.296 145 G C -0.254 174.584 174.900 -0.104 0.000 0.811 145 G CA -0.323 44.804 45.100 0.045 0.000 1.758 145 G HN 0.786 nan 8.290 nan 0.000 0.512 146 D N 0.613 120.946 120.400 -0.112 0.000 2.571 146 D HA 0.006 4.646 4.640 0.001 0.000 0.239 146 D C 0.696 176.879 176.300 -0.195 0.000 1.267 146 D CA -0.963 52.962 54.000 -0.125 0.000 0.823 146 D CB -0.676 40.094 40.800 -0.050 0.000 1.056 146 D HN 0.329 nan 8.370 nan 0.000 0.494 147 N N -0.129 118.338 118.700 -0.388 0.000 2.725 147 N HA -0.110 4.630 4.740 0.001 0.000 0.249 147 N C 0.032 175.228 175.510 -0.522 0.000 1.103 147 N CA 1.212 53.966 53.050 -0.495 0.000 0.707 147 N CB -1.012 37.434 38.487 -0.068 0.000 1.043 147 N HN 0.558 nan 8.380 nan 0.000 0.553 148 G N -0.940 107.429 108.800 -0.718 0.000 2.574 148 G HA2 0.540 4.501 3.960 0.001 0.000 0.299 148 G HA3 0.540 4.501 3.960 0.001 0.000 0.299 148 G C -0.991 173.541 174.900 -0.615 0.000 1.298 148 G CA -0.710 44.123 45.100 -0.446 0.000 0.952 148 G HN 0.196 nan 8.290 nan 0.000 0.477 149 W N 0.607 121.779 121.300 -0.213 0.000 2.261 149 W HA 0.519 5.179 4.660 0.001 0.000 0.323 149 W C 0.238 176.468 176.519 -0.482 0.000 1.243 149 W CA 0.032 57.310 57.345 -0.112 0.000 1.210 149 W CB 0.977 30.467 29.460 0.050 0.000 1.149 149 W HN 0.278 nan 8.180 nan 0.000 0.562 150 H N 1.550 120.777 119.070 0.262 0.000 2.679 150 H HA 0.439 4.995 4.556 0.001 0.000 0.360 150 H C -0.817 174.461 175.328 -0.083 0.000 1.105 150 H CA -0.726 55.240 56.048 -0.135 0.000 1.196 150 H CB 2.124 31.351 29.762 -0.892 0.000 1.636 150 H HN 0.186 nan 8.280 nan 0.000 0.531 151 S N 2.015 117.760 115.700 0.075 0.000 2.566 151 S HA 0.668 5.138 4.470 0.001 0.000 0.298 151 S C -0.295 174.423 174.600 0.197 0.000 1.083 151 S CA -0.867 57.423 58.200 0.150 0.000 0.978 151 S CB 2.584 65.865 63.200 0.134 0.000 1.073 151 S HN 0.656 nan 8.310 nan 0.000 0.491 152 R N 0.778 121.424 120.500 0.244 0.000 2.579 152 R HA 0.474 4.814 4.340 0.001 0.000 0.260 152 R C -0.360 176.058 176.300 0.196 0.000 1.103 152 R CA -0.607 55.647 56.100 0.256 0.000 0.942 152 R CB 0.817 31.358 30.300 0.403 0.000 1.251 152 R HN 0.825 nan 8.270 nan 0.000 0.450 153 G N 2.641 111.525 108.800 0.140 0.000 2.491 153 G HA2 0.287 4.247 3.960 0.001 0.000 0.242 153 G HA3 0.287 4.247 3.960 0.001 0.000 0.242 153 G C 0.444 175.411 174.900 0.111 0.000 1.266 153 G CA -0.545 44.622 45.100 0.112 0.000 0.844 153 G HN 0.538 nan 8.290 nan 0.000 0.571 154 L N 1.599 122.893 121.223 0.119 0.000 2.693 154 L HA 0.319 4.659 4.340 0.001 0.000 0.235 154 L C 1.555 178.506 176.870 0.136 0.000 1.127 154 L CA 0.490 55.406 54.840 0.126 0.000 0.914 154 L CB -0.583 41.569 42.059 0.155 0.000 1.193 154 L HN 0.995 nan 8.230 nan 0.000 0.502 155 G N -0.662 108.179 108.800 0.069 0.000 2.855 155 G HA2 -0.336 3.625 3.960 0.001 0.000 0.352 155 G HA3 -0.336 3.625 3.960 0.001 0.000 0.352 155 G C -0.118 174.826 174.900 0.072 0.000 1.415 155 G CA -0.139 44.928 45.100 -0.054 0.000 0.871 155 G HN 0.269 nan 8.290 nan 0.000 0.543 156 Y N -1.628 118.687 120.300 0.025 0.000 4.079 156 Y HA -0.109 4.442 4.550 0.001 0.000 0.223 156 Y C 2.355 178.283 175.900 0.047 0.000 1.155 156 Y CA 2.250 60.370 58.100 0.035 0.000 1.805 156 Y CB -1.643 36.839 38.460 0.036 0.000 1.571 156 Y HN 2.718 nan 8.280 nan 0.000 0.654 157 G N -0.826 108.035 108.800 0.102 0.000 2.155 157 G HA2 -0.295 3.666 3.960 0.001 0.000 0.257 157 G HA3 -0.295 3.666 3.960 0.001 0.000 0.257 157 G C -0.071 174.900 174.900 0.118 0.000 0.983 157 G CA 0.372 45.528 45.100 0.093 0.000 0.676 157 G HN 0.516 nan 8.290 nan 0.000 0.528 158 L N -0.771 120.539 121.223 0.146 0.000 2.301 158 L HA 0.833 5.173 4.340 0.001 0.000 0.264 158 L C 0.308 177.268 176.870 0.151 0.000 1.016 158 L CA -1.145 53.792 54.840 0.162 0.000 0.821 158 L CB 2.223 44.400 42.059 0.196 0.000 1.346 158 L HN 0.356 nan 8.230 nan 0.000 0.429 159 K N -0.364 120.134 120.400 0.163 0.000 2.509 159 K HA 0.762 5.082 4.320 0.001 0.000 0.266 159 K C -1.234 175.493 176.600 0.211 0.000 0.987 159 K CA -0.716 55.672 56.287 0.169 0.000 0.868 159 K CB 2.176 34.760 32.500 0.139 0.000 1.421 159 K HN 0.569 nan 8.250 nan 0.000 0.444 160 S N 0.709 116.554 115.700 0.242 0.000 2.536 160 S HA 0.607 5.077 4.470 0.001 0.000 0.298 160 S C -0.787 174.007 174.600 0.323 0.000 1.083 160 S CA -0.970 57.414 58.200 0.307 0.000 0.995 160 S CB 1.673 65.095 63.200 0.371 0.000 1.058 160 S HN 0.805 nan 8.310 nan 0.000 0.488 161 R N 0.674 121.396 120.500 0.370 0.000 2.564 161 R HA 0.676 5.016 4.340 0.001 0.000 0.284 161 R C -0.653 175.982 176.300 0.557 0.000 1.031 161 R CA -0.436 55.914 56.100 0.417 0.000 0.904 161 R CB 1.529 31.990 30.300 0.268 0.000 1.199 161 R HN 1.031 nan 8.270 nan 0.000 0.443 162 G N 2.294 111.456 108.800 0.604 0.000 2.690 162 G HA2 0.599 4.560 3.960 0.001 0.000 0.291 162 G HA3 0.599 4.560 3.960 0.001 0.000 0.291 162 G C -2.254 172.564 174.900 -0.136 0.000 1.403 162 G CA -0.533 44.609 45.100 0.071 0.000 0.864 162 G HN 0.406 nan 8.290 nan 0.000 0.480 163 F N 0.828 120.275 119.950 -0.838 0.000 2.574 163 F HA 0.818 5.346 4.527 0.001 0.000 0.313 163 F C -0.599 174.801 175.800 -0.667 0.000 1.130 163 F CA -1.095 56.358 58.000 -0.911 0.000 0.936 163 F CB 2.372 40.326 39.000 -1.744 0.000 1.219 163 F HN 0.522 nan 8.300 nan 0.000 0.445 164 M N 6.736 125.944 119.600 -0.653 0.000 2.378 164 M HA 0.339 4.819 4.480 0.001 0.000 0.289 164 M C -1.359 174.762 176.300 -0.299 0.000 1.136 164 M CA -0.692 54.434 55.300 -0.291 0.000 0.917 164 M CB 1.589 34.096 32.600 -0.155 0.000 1.669 164 M HN 0.776 nan 8.290 nan 0.000 0.461 165 N N 1.699 120.378 118.700 -0.034 0.000 2.366 165 N HA 0.242 4.982 4.740 0.001 0.000 0.277 165 N C 0.098 175.591 175.510 -0.028 0.000 1.275 165 N CA 0.037 53.078 53.050 -0.014 0.000 0.964 165 N CB 0.519 39.069 38.487 0.105 0.000 1.167 165 N HN 0.689 nan 8.380 nan 0.000 0.568 166 S N -2.868 112.799 115.700 -0.056 0.000 2.539 166 S HA 0.121 4.591 4.470 0.001 0.000 0.221 166 S C 0.714 175.201 174.600 -0.190 0.000 0.987 166 S CA -0.252 57.885 58.200 -0.105 0.000 0.929 166 S CB -0.607 62.507 63.200 -0.145 0.000 0.832 166 S HN 0.800 nan 8.310 nan 0.000 0.492 167 S N 0.393 116.016 115.700 -0.128 0.000 2.738 167 S HA 0.692 5.163 4.470 0.001 0.000 0.284 167 S C 1.287 175.901 174.600 0.024 0.000 1.146 167 S CA -0.120 57.958 58.200 -0.203 0.000 0.997 167 S CB 0.736 63.851 63.200 -0.141 0.000 1.081 167 S HN 0.250 nan 8.310 nan 0.000 0.553 168 G N -1.080 107.761 108.800 0.069 0.000 2.650 168 G HA2 0.070 4.031 3.960 0.001 0.000 0.214 168 G HA3 0.070 4.031 3.960 0.001 0.000 0.214 168 G C 0.358 175.418 174.900 0.267 0.000 1.136 168 G CA 0.086 45.347 45.100 0.268 0.000 0.789 168 G HN 0.861 nan 8.290 nan 0.000 0.536 169 H N 0.566 119.689 119.070 0.089 0.000 2.746 169 H HA 0.544 5.101 4.556 0.001 0.000 0.269 169 H C 0.040 175.407 175.328 0.066 0.000 1.248 169 H CA -0.785 55.301 56.048 0.063 0.000 1.258 169 H CB 0.969 30.757 29.762 0.042 0.000 1.441 169 H HN 0.243 nan 8.280 nan 0.000 0.508 170 A N 4.134 127.066 122.820 0.186 0.000 2.303 170 A HA 0.555 4.875 4.320 0.001 0.000 0.317 170 A C -0.198 177.437 177.584 0.085 0.000 1.149 170 A CA -0.546 51.574 52.037 0.138 0.000 0.822 170 A CB 0.642 19.737 19.000 0.158 0.000 1.131 170 A HN 0.644 nan 8.150 nan 0.000 0.493 171 I N 1.939 122.564 120.570 0.092 0.000 2.465 171 I HA 0.356 4.527 4.170 0.001 0.000 0.291 171 I C -1.192 174.946 176.117 0.035 0.000 1.014 171 I CA -0.671 60.666 61.300 0.062 0.000 1.093 171 I CB 1.916 39.988 38.000 0.121 0.000 1.267 171 I HN 0.538 nan 8.210 nan 0.000 0.431 172 L N 7.109 128.316 121.223 -0.027 0.000 2.372 172 L HA 0.495 4.835 4.340 0.001 0.000 0.274 172 L C -0.741 176.056 176.870 -0.123 0.000 0.988 172 L CA -0.032 54.735 54.840 -0.122 0.000 0.833 172 L CB 1.541 43.544 42.059 -0.093 0.000 1.236 172 L HN 0.602 nan 8.230 nan 0.000 0.410 173 E N 5.485 125.585 120.200 -0.167 0.000 2.165 173 E HA 0.600 4.950 4.350 0.001 0.000 0.266 173 E C -1.521 175.018 176.600 -0.101 0.000 0.889 173 E CA -0.521 55.822 56.400 -0.095 0.000 0.756 173 E CB 1.301 31.012 29.700 0.019 0.000 1.131 173 E HN 0.703 nan 8.360 nan 0.000 0.411 174 I N 3.837 124.343 120.570 -0.108 0.000 2.545 174 I HA 0.320 4.490 4.170 0.001 0.000 0.292 174 I C -0.683 175.367 176.117 -0.111 0.000 1.040 174 I CA -0.826 60.471 61.300 -0.005 0.000 1.068 174 I CB 1.895 39.913 38.000 0.031 0.000 1.251 174 I HN 0.496 nan 8.210 nan 0.000 0.424 175 H N 5.293 124.495 119.070 0.220 0.000 2.589 175 H HA 0.441 4.997 4.556 0.001 0.000 0.335 175 H C -1.096 174.360 175.328 0.214 0.000 1.019 175 H CA -0.649 55.509 56.048 0.184 0.000 1.213 175 H CB 2.448 32.289 29.762 0.131 0.000 1.472 175 H HN 0.175 nan 8.280 nan 0.000 0.508 176 V N 4.056 124.165 119.914 0.325 0.000 2.370 176 V HA 0.290 4.411 4.120 0.001 0.000 0.283 176 V C 0.551 176.812 176.094 0.278 0.000 1.023 176 V CA -0.483 62.019 62.300 0.337 0.000 0.857 176 V CB 1.400 33.510 31.823 0.477 0.000 0.985 176 V HN 0.922 nan 8.190 nan 0.000 0.443 177 T N 1.802 116.494 114.554 0.231 0.000 2.864 177 T HA 0.592 4.942 4.350 0.001 0.000 0.289 177 T C -0.533 174.267 174.700 0.167 0.000 1.082 177 T CA -1.142 61.068 62.100 0.182 0.000 1.009 177 T CB 1.703 70.651 68.868 0.134 0.000 1.234 177 T HN 0.434 nan 8.240 nan 0.000 0.526 178 K N 0.871 121.353 120.400 0.137 0.000 2.350 178 K HA 0.582 4.902 4.320 0.001 0.000 0.279 178 K C 0.663 177.318 176.600 0.091 0.000 1.027 178 K CA -0.577 55.776 56.287 0.110 0.000 0.969 178 K CB 0.805 33.354 32.500 0.081 0.000 0.954 178 K HN 0.784 nan 8.250 nan 0.000 0.474 179 A N 0.000 122.872 122.820 0.087 0.000 2.254 179 A HA 0.000 4.320 4.320 0.001 0.000 0.244 179 A CA 0.000 52.080 52.037 0.072 0.000 0.836 179 A CB 0.000 19.040 19.000 0.067 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486