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 1agr_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSAEDKAAVE RSKMIDRNLR EDGEKAAREV KLLLLGAGES GKSTIVKQMK DATA SEQUENCE IIHEAGYSEE ECKQYKAVVY SNTIQSIIAI IRAMGRLKID FGDAARADDA DATA SEQUENCE RQLFVLAGAA EEGFMTAELA GVIKRLWKDS GVQACFNRSR EYQLNDSAAY DATA SEQUENCE YLNDLDRIAQ PNYIPTQQDV LRTRVKTTGI VETHFTFKDL HFKMFDVGGQ DATA SEQUENCE RSERKKWIHC FEGVTAIIFC VALSDYDLVL AEDEEMNRMH ESMKLFDSIC DATA SEQUENCE NNKWFTDTSI ILFLNKKDLF EEKIKKSPLT ICYPEYAGSN TYEEAAAYIQ DATA SEQUENCE CQFEDLNKRK DTKEIYTHFT CATDTKNVQF VFDAVTDVII KNNLKDCGLF 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.869 176.870 -0.002 0.000 1.165 5 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 5 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 6 S N 0.347 116.046 115.700 -0.002 0.000 2.419 6 S HA -0.034 4.435 4.470 -0.002 0.000 0.235 6 S C 2.230 176.829 174.600 -0.002 0.000 1.019 6 S CA 2.790 60.989 58.200 -0.002 0.000 0.982 6 S CB -0.232 62.966 63.200 -0.002 0.000 0.789 6 S HN 1.898 nan 8.310 nan 0.000 0.490 7 A N 1.086 123.905 122.820 -0.002 0.000 1.855 7 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 7 A C 2.100 179.683 177.584 -0.002 0.000 1.191 7 A CA 1.699 53.735 52.037 -0.002 0.000 0.613 7 A CB -0.972 18.027 19.000 -0.002 0.000 0.829 7 A HN 0.738 nan 8.150 nan 0.000 0.442 8 E N -0.692 119.507 120.200 -0.002 0.000 2.077 8 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 8 E C 1.454 178.053 176.600 -0.002 0.000 0.989 8 E CA 1.506 57.905 56.400 -0.002 0.000 0.800 8 E CB -0.147 29.552 29.700 -0.002 0.000 0.746 8 E HN 0.522 nan 8.360 nan 0.000 0.452 9 D N -0.153 120.245 120.400 -0.002 0.000 2.234 9 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 9 D C 1.775 178.073 176.300 -0.003 0.000 0.962 9 D CA 0.710 54.709 54.000 -0.002 0.000 0.855 9 D CB 0.075 40.874 40.800 -0.002 0.000 0.951 9 D HN 0.060 nan 8.370 nan 0.000 0.500 10 K N -0.194 120.204 120.400 -0.002 0.000 2.167 10 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 10 K C 1.884 178.482 176.600 -0.003 0.000 1.052 10 K CA 0.844 57.129 56.287 -0.003 0.000 0.956 10 K CB 0.042 32.540 32.500 -0.003 0.000 0.735 10 K HN 0.048 nan 8.250 nan 0.000 0.451 11 A N 1.452 124.270 122.820 -0.002 0.000 1.845 11 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 11 A C 2.386 179.968 177.584 -0.003 0.000 1.195 11 A CA 1.963 53.999 52.037 -0.002 0.000 0.616 11 A CB -1.086 17.913 19.000 -0.002 0.000 0.832 11 A HN 0.443 nan 8.150 nan 0.000 0.443 12 A N -0.763 122.055 122.820 -0.003 0.000 1.892 12 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 12 A C 2.258 179.840 177.584 -0.003 0.000 1.188 12 A CA 2.086 54.122 52.037 -0.003 0.000 0.631 12 A CB -1.080 17.918 19.000 -0.003 0.000 0.822 12 A HN 0.469 nan 8.150 nan 0.000 0.447 13 V N -0.084 119.828 119.914 -0.003 0.000 2.427 13 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 13 V C 2.554 178.645 176.094 -0.004 0.000 1.051 13 V CA 2.045 64.343 62.300 -0.004 0.000 1.048 13 V CB -0.568 31.253 31.823 -0.004 0.000 0.666 13 V HN 0.506 nan 8.190 nan 0.000 0.456 14 E N -0.163 120.035 120.200 -0.004 0.000 2.152 14 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 14 E C 2.258 178.856 176.600 -0.004 0.000 0.983 14 E CA 0.770 57.167 56.400 -0.004 0.000 0.818 14 E CB -0.132 29.566 29.700 -0.003 0.000 0.758 14 E HN 0.488 nan 8.360 nan 0.000 0.467 15 R N 0.753 121.251 120.500 -0.003 0.000 2.075 15 R HA -0.090 4.249 4.340 -0.002 0.000 0.230 15 R C 2.471 178.769 176.300 -0.004 0.000 1.140 15 R CA 1.965 58.063 56.100 -0.003 0.000 0.928 15 R CB -0.897 29.401 30.300 -0.003 0.000 0.834 15 R HN 0.021 nan 8.270 nan 0.000 0.429 16 S N -0.081 115.617 115.700 -0.004 0.000 2.380 16 S HA -0.250 4.219 4.470 -0.002 0.000 0.229 16 S C 1.728 176.325 174.600 -0.005 0.000 1.043 16 S CA 2.042 60.239 58.200 -0.004 0.000 1.038 16 S CB -0.224 62.973 63.200 -0.004 0.000 0.872 16 S HN 0.440 nan 8.310 nan 0.000 0.456 17 K N 0.197 120.594 120.400 -0.005 0.000 2.074 17 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 17 K C 2.339 178.935 176.600 -0.006 0.000 1.048 17 K CA 1.882 58.166 56.287 -0.006 0.000 0.926 17 K CB -0.290 32.206 32.500 -0.006 0.000 0.713 17 K HN 0.469 nan 8.250 nan 0.000 0.444 18 M N 0.920 120.517 119.600 -0.005 0.000 2.077 18 M HA -0.167 4.311 4.480 -0.002 0.000 0.261 18 M C 1.987 178.284 176.300 -0.005 0.000 1.070 18 M CA 1.596 56.892 55.300 -0.005 0.000 1.125 18 M CB -0.072 32.526 32.600 -0.004 0.000 1.339 18 M HN 0.101 nan 8.290 nan 0.000 0.409 19 I N 0.180 120.747 120.570 -0.005 0.000 2.091 19 I HA -0.397 3.772 4.170 -0.002 0.000 0.239 19 I C 2.361 178.475 176.117 -0.006 0.000 1.061 19 I CA 1.978 63.275 61.300 -0.005 0.000 1.317 19 I CB -1.146 36.851 38.000 -0.004 0.000 1.031 19 I HN 0.473 nan 8.210 nan 0.000 0.401 20 D N 1.165 121.561 120.400 -0.006 0.000 2.106 20 D HA -0.272 4.367 4.640 -0.002 0.000 0.191 20 D C 2.281 178.576 176.300 -0.008 0.000 0.997 20 D CA 1.758 55.754 54.000 -0.007 0.000 0.834 20 D CB -0.159 40.637 40.800 -0.007 0.000 0.956 20 D HN 0.211 nan 8.370 nan 0.000 0.448 21 R N 0.092 120.587 120.500 -0.008 0.000 2.117 21 R HA -0.148 4.191 4.340 -0.002 0.000 0.243 21 R C 2.019 178.313 176.300 -0.009 0.000 1.143 21 R CA 1.860 57.954 56.100 -0.010 0.000 0.968 21 R CB -0.091 30.203 30.300 -0.009 0.000 0.863 21 R HN 0.329 nan 8.270 nan 0.000 0.444 22 N N -0.357 118.338 118.700 -0.008 0.000 2.132 22 N HA -0.091 4.648 4.740 -0.002 0.000 0.187 22 N C 1.712 177.218 175.510 -0.008 0.000 1.038 22 N CA 0.845 53.890 53.050 -0.007 0.000 0.846 22 N CB -0.098 38.386 38.487 -0.006 0.000 1.012 22 N HN -0.010 nan 8.380 nan 0.000 0.429 23 L N 1.301 122.520 121.223 -0.007 0.000 2.103 23 L HA -0.241 4.098 4.340 -0.002 0.000 0.215 23 L C 2.417 179.282 176.870 -0.008 0.000 1.080 23 L CA 1.604 56.440 54.840 -0.007 0.000 0.764 23 L CB -0.419 41.637 42.059 -0.006 0.000 0.890 23 L HN 0.175 nan 8.230 nan 0.000 0.435 24 R N -0.444 120.050 120.500 -0.010 0.000 2.062 24 R HA -0.103 4.236 4.340 -0.002 0.000 0.226 24 R C 2.258 178.549 176.300 -0.015 0.000 1.125 24 R CA 1.143 57.235 56.100 -0.013 0.000 0.966 24 R CB -0.053 30.239 30.300 -0.015 0.000 0.861 24 R HN 0.397 nan 8.270 nan 0.000 0.433 25 E N 0.195 120.387 120.200 -0.014 0.000 2.077 25 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 25 E C 1.458 178.050 176.600 -0.014 0.000 0.989 25 E CA 1.463 57.855 56.400 -0.015 0.000 0.800 25 E CB -0.006 29.687 29.700 -0.012 0.000 0.746 25 E HN 0.373 nan 8.360 nan 0.000 0.452 26 D N 0.121 120.514 120.400 -0.012 0.000 2.081 26 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 26 D C 2.050 178.342 176.300 -0.014 0.000 0.986 26 D CA 1.495 55.488 54.000 -0.011 0.000 0.837 26 D CB -0.973 39.822 40.800 -0.008 0.000 0.985 26 D HN 0.265 nan 8.370 nan 0.000 0.448 27 G N 0.474 109.266 108.800 -0.013 0.000 2.505 27 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.220 27 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.220 27 G C 1.656 176.542 174.900 -0.022 0.000 1.145 27 G CA 1.300 46.391 45.100 -0.015 0.000 0.761 27 G HN 0.241 nan 8.290 nan 0.000 0.571 28 E N 0.352 120.538 120.200 -0.024 0.000 2.077 28 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 28 E C 2.579 179.152 176.600 -0.044 0.000 0.989 28 E CA 1.106 57.485 56.400 -0.034 0.000 0.800 28 E CB -0.057 29.623 29.700 -0.033 0.000 0.746 28 E HN 0.457 nan 8.360 nan 0.000 0.452 29 K N -0.319 120.062 120.400 -0.032 0.000 2.007 29 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 29 K C 2.214 178.793 176.600 -0.035 0.000 1.047 29 K CA 0.899 57.170 56.287 -0.027 0.000 0.937 29 K CB -0.252 32.242 32.500 -0.010 0.000 0.718 29 K HN 0.124 nan 8.250 nan 0.000 0.438 30 A N 2.008 124.809 122.820 -0.032 0.000 1.896 30 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 30 A C 2.438 179.985 177.584 -0.062 0.000 1.206 30 A CA 2.455 54.470 52.037 -0.037 0.000 0.647 30 A CB -1.031 17.953 19.000 -0.027 0.000 0.828 30 A HN 0.391 nan 8.150 nan 0.000 0.455 31 A N -0.989 121.791 122.820 -0.066 0.000 2.024 31 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 31 A C 1.979 179.476 177.584 -0.146 0.000 1.164 31 A CA 1.536 53.520 52.037 -0.088 0.000 0.643 31 A CB -0.387 18.573 19.000 -0.067 0.000 0.806 31 A HN 0.450 nan 8.150 nan 0.000 0.451 32 R N 0.450 120.856 120.500 -0.158 0.000 2.313 32 R HA 0.113 4.452 4.340 -0.002 0.000 0.199 32 R C -0.542 175.591 176.300 -0.278 0.000 0.958 32 R CA 0.163 56.111 56.100 -0.253 0.000 1.047 32 R CB -0.151 29.991 30.300 -0.264 0.000 0.955 32 R HN 0.421 nan 8.270 nan 0.000 0.481 33 E N 1.410 121.501 120.200 -0.182 0.000 2.081 33 E HA 0.237 4.586 4.350 -0.002 0.000 0.281 33 E C -0.766 175.709 176.600 -0.209 0.000 0.986 33 E CA -0.522 55.783 56.400 -0.158 0.000 0.796 33 E CB 2.027 31.684 29.700 -0.073 0.000 1.085 33 E HN -0.225 nan 8.360 nan 0.000 0.398 34 V N 4.052 123.780 119.914 -0.310 0.000 2.376 34 V HA 0.229 4.348 4.120 -0.002 0.000 0.287 34 V C 0.202 176.237 176.094 -0.097 0.000 1.015 34 V CA -0.896 61.232 62.300 -0.287 0.000 0.834 34 V CB 1.742 33.197 31.823 -0.614 0.000 1.001 34 V HN 0.409 nan 8.190 nan 0.000 0.428 35 K N 4.750 125.147 120.400 -0.005 0.000 2.267 35 K HA 0.516 4.835 4.320 -0.002 0.000 0.282 35 K C -1.107 175.555 176.600 0.104 0.000 1.078 35 K CA -0.556 55.781 56.287 0.083 0.000 0.903 35 K CB 0.872 33.381 32.500 0.015 0.000 1.111 35 K HN 0.536 nan 8.250 nan 0.000 0.475 36 L N 6.274 127.636 121.223 0.231 0.000 2.313 36 L HA 0.405 4.743 4.340 -0.002 0.000 0.283 36 L C -1.401 175.578 176.870 0.181 0.000 1.013 36 L CA -0.471 54.494 54.840 0.208 0.000 0.816 36 L CB 1.225 43.496 42.059 0.353 0.000 1.236 36 L HN 0.565 nan 8.230 nan 0.000 0.419 37 L N 6.315 127.550 121.223 0.020 0.000 2.272 37 L HA 0.429 4.768 4.340 -0.002 0.000 0.289 37 L C -0.619 176.185 176.870 -0.111 0.000 1.032 37 L CA -0.641 54.176 54.840 -0.038 0.000 0.810 37 L CB 1.293 43.240 42.059 -0.186 0.000 1.205 37 L HN 0.509 nan 8.230 nan 0.000 0.422 38 L N 5.338 126.495 121.223 -0.110 0.000 2.278 38 L HA 0.448 4.787 4.340 -0.002 0.000 0.287 38 L C 0.046 176.724 176.870 -0.319 0.000 1.072 38 L CA -0.065 54.651 54.840 -0.207 0.000 0.819 38 L CB 0.570 42.521 42.059 -0.180 0.000 1.176 38 L HN 0.544 nan 8.230 nan 0.000 0.435 39 L N 2.355 123.343 121.223 -0.392 0.000 2.343 39 L HA 0.927 5.266 4.340 -0.002 0.000 0.264 39 L C 0.391 176.863 176.870 -0.664 0.000 1.050 39 L CA -0.929 53.567 54.840 -0.574 0.000 0.956 39 L CB 1.664 43.438 42.059 -0.475 0.000 1.576 39 L HN 0.722 nan 8.230 nan 0.000 0.521 40 G N -0.262 108.118 108.800 -0.700 0.000 2.674 40 G HA2 0.241 4.200 3.960 -0.002 0.000 0.686 40 G HA3 0.241 4.200 3.960 -0.002 0.000 0.686 40 G C -0.557 174.337 174.900 -0.009 0.000 1.195 40 G CA -0.477 44.155 45.100 -0.780 0.000 0.776 40 G HN 0.896 nan 8.290 nan 0.000 0.654 41 A N 0.287 123.176 122.820 0.115 0.000 2.532 41 A HA 0.639 4.958 4.320 -0.002 0.000 0.248 41 A C 1.537 179.189 177.584 0.113 0.000 1.118 41 A CA 1.358 53.499 52.037 0.173 0.000 0.805 41 A CB -0.088 19.020 19.000 0.179 0.000 1.068 41 A HN 2.483 nan 8.150 nan 0.000 0.518 42 G N -2.070 106.794 108.800 0.107 0.000 2.444 42 G HA2 0.467 4.426 3.960 -0.002 0.000 0.268 42 G HA3 0.467 4.426 3.960 -0.002 0.000 0.268 42 G C 0.087 175.021 174.900 0.057 0.000 1.203 42 G CA 0.363 45.513 45.100 0.084 0.000 0.835 42 G HN 0.989 nan 8.290 nan 0.000 0.543 43 E N -0.477 119.750 120.200 0.044 0.000 3.286 43 E HA -0.311 4.038 4.350 -0.002 0.000 0.292 43 E C 1.847 178.459 176.600 0.021 0.000 0.928 43 E CA 0.806 57.225 56.400 0.033 0.000 0.982 43 E CB -1.490 28.232 29.700 0.037 0.000 1.500 43 E HN 0.614 nan 8.360 nan 0.000 0.441 44 S N -1.239 114.467 115.700 0.010 0.000 2.387 44 S HA 0.117 4.585 4.470 -0.002 0.000 0.226 44 S C 1.723 176.314 174.600 -0.015 0.000 1.026 44 S CA 1.123 59.318 58.200 -0.009 0.000 0.972 44 S CB 0.680 63.851 63.200 -0.049 0.000 0.814 44 S HN 0.867 nan 8.310 nan 0.000 0.477 45 G N 0.834 109.621 108.800 -0.022 0.000 2.613 45 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.199 45 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.199 45 G C 0.776 175.651 174.900 -0.041 0.000 0.991 45 G CA 0.093 45.181 45.100 -0.019 0.000 0.756 45 G HN 0.398 nan 8.290 nan 0.000 0.515 46 K N 1.050 121.408 120.400 -0.070 0.000 2.077 46 K HA -0.148 4.171 4.320 -0.002 0.000 0.213 46 K C 2.443 178.992 176.600 -0.085 0.000 1.051 46 K CA 1.952 58.177 56.287 -0.103 0.000 0.929 46 K CB -0.280 32.150 32.500 -0.118 0.000 0.715 46 K HN 0.310 nan 8.250 nan 0.000 0.451 47 S N 0.235 115.903 115.700 -0.053 0.000 2.428 47 S HA -0.064 4.405 4.470 -0.002 0.000 0.230 47 S C 1.955 176.523 174.600 -0.053 0.000 1.014 47 S CA 1.354 59.528 58.200 -0.043 0.000 0.957 47 S CB -0.147 63.047 63.200 -0.011 0.000 0.784 47 S HN 0.354 nan 8.310 nan 0.000 0.499 48 T N 2.977 117.498 114.554 -0.055 0.000 2.737 48 T HA 0.016 4.365 4.350 -0.002 0.000 0.265 48 T C 1.733 176.379 174.700 -0.091 0.000 1.038 48 T CA 0.754 62.814 62.100 -0.067 0.000 1.144 48 T CB -0.263 68.569 68.868 -0.059 0.000 0.866 48 T HN 0.192 nan 8.240 nan 0.000 0.434 49 I N 1.500 122.017 120.570 -0.088 0.000 2.087 49 I HA -0.168 4.001 4.170 -0.002 0.000 0.240 49 I C 2.628 178.611 176.117 -0.223 0.000 1.054 49 I CA 1.138 62.359 61.300 -0.131 0.000 1.311 49 I CB -1.576 36.346 38.000 -0.130 0.000 1.024 49 I HN 0.102 nan 8.210 nan 0.000 0.402 50 V N 0.975 120.772 119.914 -0.193 0.000 2.324 50 V HA -0.316 3.803 4.120 -0.002 0.000 0.250 50 V C 2.547 178.514 176.094 -0.211 0.000 1.060 50 V CA 1.810 63.983 62.300 -0.212 0.000 1.042 50 V CB -0.812 30.934 31.823 -0.128 0.000 0.650 50 V HN 0.434 nan 8.190 nan 0.000 0.450 51 K N -0.699 119.626 120.400 -0.126 0.000 2.057 51 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 51 K C 2.343 178.847 176.600 -0.160 0.000 1.049 51 K CA 1.245 57.501 56.287 -0.052 0.000 0.931 51 K CB -0.250 32.274 32.500 0.041 0.000 0.714 51 K HN 0.452 nan 8.250 nan 0.000 0.440 52 Q N 0.312 119.986 119.800 -0.210 0.000 2.061 52 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 52 Q C 2.105 177.824 176.000 -0.468 0.000 0.984 52 Q CA 1.348 56.977 55.803 -0.289 0.000 0.846 52 Q CB -0.259 28.318 28.738 -0.268 0.000 0.902 52 Q HN 0.362 nan 8.270 nan 0.000 0.421 53 M N 0.712 119.956 119.600 -0.593 0.000 2.202 53 M HA -0.151 4.328 4.480 -0.002 0.000 0.262 53 M C 1.940 177.832 176.300 -0.680 0.000 1.063 53 M CA 1.240 56.030 55.300 -0.849 0.000 1.097 53 M CB -0.848 31.073 32.600 -1.132 0.000 1.382 53 M HN 0.100 nan 8.290 nan 0.000 0.413 54 K N 0.995 121.094 120.400 -0.501 0.000 2.155 54 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 54 K C 1.760 178.093 176.600 -0.445 0.000 1.052 54 K CA 0.910 56.937 56.287 -0.433 0.000 0.948 54 K CB -0.086 32.175 32.500 -0.399 0.000 0.728 54 K HN 0.346 nan 8.250 nan 0.000 0.448 55 I N 0.383 120.701 120.570 -0.419 0.000 2.277 55 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 55 I C 2.247 178.185 176.117 -0.300 0.000 1.094 55 I CA 0.688 61.787 61.300 -0.334 0.000 1.393 55 I CB -0.058 37.810 38.000 -0.220 0.000 1.078 55 I HN 0.023 nan 8.210 nan 0.000 0.417 56 I N 0.027 120.352 120.570 -0.408 0.000 2.141 56 I HA -0.268 3.901 4.170 -0.002 0.000 0.236 56 I C 2.416 178.304 176.117 -0.381 0.000 1.071 56 I CA 1.681 62.703 61.300 -0.463 0.000 1.345 56 I CB -0.496 37.040 38.000 -0.772 0.000 1.066 56 I HN 0.200 nan 8.210 nan 0.000 0.406 57 H N -0.546 118.362 119.070 -0.270 0.000 2.355 57 H HA -0.004 4.551 4.556 -0.001 0.000 0.303 57 H C 2.042 177.332 175.328 -0.064 0.000 1.061 57 H CA 0.554 56.521 56.048 -0.135 0.000 1.368 57 H CB 0.257 29.956 29.762 -0.105 0.000 1.412 57 H HN 0.143 nan 8.280 nan 0.000 0.523 58 E N 0.540 120.717 120.200 -0.038 0.000 2.004 58 E HA 0.038 4.387 4.350 -0.002 0.000 0.193 58 E C 1.598 178.168 176.600 -0.049 0.000 0.985 58 E CA 1.350 57.735 56.400 -0.024 0.000 0.832 58 E CB -0.089 29.571 29.700 -0.066 0.000 0.787 58 E HN 0.458 nan 8.360 nan 0.000 0.466 59 A N -1.389 121.356 122.820 -0.126 0.000 2.599 59 A HA 0.481 4.800 4.320 -0.002 0.000 0.162 59 A C 0.833 178.327 177.584 -0.151 0.000 1.654 59 A CA 0.938 52.913 52.037 -0.105 0.000 1.214 59 A CB 0.428 19.383 19.000 -0.076 0.000 1.505 59 A HN 0.433 nan 8.150 nan 0.000 0.481 60 G N -1.083 107.558 108.800 -0.265 0.000 2.582 60 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.222 60 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.222 60 G C -0.805 173.851 174.900 -0.407 0.000 1.311 60 G CA -0.279 44.639 45.100 -0.304 0.000 0.915 60 G HN 0.770 nan 8.290 nan 0.000 0.528 61 Y N 1.650 121.905 120.300 -0.076 0.000 2.342 61 Y HA 0.578 5.127 4.550 -0.001 0.000 0.338 61 Y C 1.265 177.139 175.900 -0.043 0.000 0.965 61 Y CA 0.002 58.066 58.100 -0.059 0.000 1.159 61 Y CB 1.652 40.059 38.460 -0.088 0.000 1.157 61 Y HN 0.906 nan 8.280 nan 0.000 0.486 62 S N 1.042 116.805 115.700 0.106 0.000 2.576 62 S HA -0.009 4.460 4.470 -0.002 0.000 0.272 62 S C 1.284 175.925 174.600 0.068 0.000 1.352 62 S CA -0.429 57.808 58.200 0.061 0.000 1.021 62 S CB 1.023 64.249 63.200 0.043 0.000 0.887 62 S HN 0.888 nan 8.310 nan 0.000 0.542 63 E N 0.328 120.545 120.200 0.029 0.000 2.118 63 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 63 E C 1.725 178.333 176.600 0.014 0.000 0.992 63 E CA 1.460 57.864 56.400 0.007 0.000 0.804 63 E CB -0.134 29.559 29.700 -0.010 0.000 0.741 63 E HN 0.810 nan 8.360 nan 0.000 0.458 64 E N 0.957 121.174 120.200 0.028 0.000 2.106 64 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 64 E C 1.677 178.313 176.600 0.059 0.000 0.984 64 E CA 1.434 57.852 56.400 0.031 0.000 0.806 64 E CB 0.005 29.721 29.700 0.027 0.000 0.750 64 E HN 0.327 nan 8.360 nan 0.000 0.458 65 E N -0.850 119.413 120.200 0.104 0.000 2.153 65 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 65 E C 2.086 178.812 176.600 0.210 0.000 0.988 65 E CA 1.126 57.641 56.400 0.191 0.000 0.811 65 E CB -0.123 29.768 29.700 0.319 0.000 0.746 65 E HN 0.361 nan 8.360 nan 0.000 0.466 66 C N 0.961 120.322 119.300 0.101 0.000 2.450 66 C HA -0.028 4.431 4.460 -0.002 0.000 0.279 66 C C 2.298 177.311 174.990 0.039 0.000 1.335 66 C CA 0.283 59.310 59.018 0.016 0.000 1.749 66 C CB -0.510 27.182 27.740 -0.080 0.000 1.963 66 C HN 0.375 nan 8.230 nan 0.000 0.501 67 K N 0.804 121.214 120.400 0.017 0.000 2.026 67 K HA -0.201 4.117 4.320 -0.002 0.000 0.208 67 K C 1.908 178.519 176.600 0.018 0.000 1.048 67 K CA 1.386 57.672 56.287 -0.002 0.000 0.929 67 K CB -0.323 32.176 32.500 -0.001 0.000 0.713 67 K HN 0.495 nan 8.250 nan 0.000 0.439 68 Q N -0.461 119.347 119.800 0.013 0.000 2.515 68 Q HA -0.141 4.198 4.340 -0.002 0.000 0.215 68 Q C 0.782 176.666 176.000 -0.193 0.000 0.983 68 Q CA 1.245 57.000 55.803 -0.080 0.000 0.905 68 Q CB -0.002 28.664 28.738 -0.120 0.000 0.961 68 Q HN 0.401 nan 8.270 nan 0.000 0.503 69 Y N -1.217 119.035 120.300 -0.081 0.000 2.458 69 Y HA 0.110 4.659 4.550 -0.002 0.000 0.254 69 Y C 1.865 177.705 175.900 -0.099 0.000 1.120 69 Y CA -0.040 58.001 58.100 -0.098 0.000 1.282 69 Y CB 0.410 38.786 38.460 -0.141 0.000 1.109 69 Y HN -0.063 nan 8.280 nan 0.000 0.526 70 K N 1.013 121.434 120.400 0.036 0.000 2.074 70 K HA -0.253 4.066 4.320 -0.002 0.000 0.209 70 K C 2.210 178.704 176.600 -0.177 0.000 1.048 70 K CA 1.453 57.709 56.287 -0.052 0.000 0.926 70 K CB -0.200 32.313 32.500 0.022 0.000 0.713 70 K HN 0.288 nan 8.250 nan 0.000 0.444 71 A N 0.543 123.345 122.820 -0.031 0.000 1.908 71 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 71 A C 2.209 179.779 177.584 -0.023 0.000 1.181 71 A CA 1.940 53.992 52.037 0.024 0.000 0.627 71 A CB -0.644 18.361 19.000 0.007 0.000 0.818 71 A HN 0.198 nan 8.150 nan 0.000 0.445 72 V N -0.503 119.378 119.914 -0.055 0.000 2.515 72 V HA -0.183 3.936 4.120 -0.002 0.000 0.250 72 V C 2.486 178.499 176.094 -0.136 0.000 1.058 72 V CA 1.638 63.906 62.300 -0.053 0.000 1.064 72 V CB -0.896 30.937 31.823 0.016 0.000 0.675 72 V HN 0.350 nan 8.190 nan 0.000 0.461 73 V N -0.750 119.040 119.914 -0.206 0.000 2.237 73 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 73 V C 2.331 178.152 176.094 -0.454 0.000 1.046 73 V CA 2.170 64.190 62.300 -0.467 0.000 1.007 73 V CB -0.820 30.807 31.823 -0.327 0.000 0.638 73 V HN 0.445 nan 8.190 nan 0.000 0.445 74 Y N 0.726 120.892 120.300 -0.224 0.000 2.128 74 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 74 Y C 3.032 178.816 175.900 -0.193 0.000 1.154 74 Y CA 1.410 59.389 58.100 -0.202 0.000 1.149 74 Y CB -1.393 36.990 38.460 -0.128 0.000 0.976 74 Y HN 0.301 nan 8.280 nan 0.000 0.505 75 S N 0.123 115.832 115.700 0.016 0.000 2.365 75 S HA -0.261 4.208 4.470 -0.002 0.000 0.225 75 S C 1.984 176.534 174.600 -0.082 0.000 1.039 75 S CA 1.849 60.027 58.200 -0.036 0.000 1.033 75 S CB -0.569 62.612 63.200 -0.031 0.000 0.887 75 S HN 0.588 nan 8.310 nan 0.000 0.447 76 N N -0.170 118.441 118.700 -0.149 0.000 2.120 76 N HA -0.092 4.647 4.740 -0.002 0.000 0.188 76 N C 1.711 177.127 175.510 -0.157 0.000 1.024 76 N CA 1.863 54.813 53.050 -0.166 0.000 0.852 76 N CB -0.361 37.938 38.487 -0.314 0.000 1.003 76 N HN 0.516 nan 8.380 nan 0.000 0.424 77 T N 1.889 116.304 114.554 -0.232 0.000 2.701 77 T HA -0.026 4.323 4.350 -0.002 0.000 0.263 77 T C 2.128 176.748 174.700 -0.133 0.000 1.040 77 T CA 0.725 62.723 62.100 -0.170 0.000 1.147 77 T CB -0.230 68.543 68.868 -0.159 0.000 0.865 77 T HN 0.154 nan 8.240 nan 0.000 0.426 78 I N 1.216 121.714 120.570 -0.119 0.000 2.127 78 I HA -0.231 3.938 4.170 -0.002 0.000 0.241 78 I C 2.917 178.964 176.117 -0.117 0.000 1.075 78 I CA 1.212 62.434 61.300 -0.129 0.000 1.334 78 I CB -0.477 37.448 38.000 -0.125 0.000 1.040 78 I HN 0.159 nan 8.210 nan 0.000 0.405 79 Q N 0.418 120.170 119.800 -0.080 0.000 2.181 79 Q HA -0.166 4.173 4.340 -0.002 0.000 0.205 79 Q C 2.437 178.428 176.000 -0.015 0.000 0.980 79 Q CA 1.665 57.442 55.803 -0.043 0.000 0.862 79 Q CB -0.497 28.231 28.738 -0.016 0.000 0.905 79 Q HN 0.471 nan 8.270 nan 0.000 0.429 80 S N 0.616 116.303 115.700 -0.021 0.000 2.371 80 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 80 S C 1.863 176.478 174.600 0.025 0.000 1.029 80 S CA 0.722 58.935 58.200 0.022 0.000 0.978 80 S CB -0.159 63.038 63.200 -0.003 0.000 0.833 80 S HN 0.276 nan 8.310 nan 0.000 0.466 81 I N 2.385 122.920 120.570 -0.058 0.000 2.202 81 I HA -0.081 4.088 4.170 -0.002 0.000 0.242 81 I C 1.837 177.952 176.117 -0.004 0.000 1.091 81 I CA 1.118 62.400 61.300 -0.029 0.000 1.368 81 I CB -0.488 37.463 38.000 -0.082 0.000 1.058 81 I HN 0.238 nan 8.210 nan 0.000 0.410 82 I N 0.692 121.205 120.570 -0.096 0.000 2.194 82 I HA -0.369 3.800 4.170 -0.002 0.000 0.246 82 I C 2.571 178.704 176.117 0.027 0.000 1.093 82 I CA 1.524 62.747 61.300 -0.129 0.000 1.355 82 I CB -0.786 37.079 38.000 -0.226 0.000 1.046 82 I HN 0.331 nan 8.210 nan 0.000 0.413 83 A N 0.939 123.795 122.820 0.060 0.000 1.902 83 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 83 A C 2.266 179.876 177.584 0.042 0.000 1.181 83 A CA 1.505 53.607 52.037 0.108 0.000 0.623 83 A CB -0.730 18.384 19.000 0.190 0.000 0.818 83 A HN 0.398 nan 8.150 nan 0.000 0.443 84 I N -0.447 120.199 120.570 0.127 0.000 2.202 84 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 84 I C 2.336 178.417 176.117 -0.060 0.000 1.091 84 I CA 1.158 62.505 61.300 0.077 0.000 1.368 84 I CB -0.317 37.904 38.000 0.368 0.000 1.058 84 I HN 0.301 nan 8.210 nan 0.000 0.410 85 I N 0.526 121.136 120.570 0.067 0.000 2.113 85 I HA -0.307 3.862 4.170 -0.002 0.000 0.238 85 I C 2.752 178.902 176.117 0.054 0.000 1.070 85 I CA 1.502 62.872 61.300 0.118 0.000 1.332 85 I CB -0.452 37.690 38.000 0.237 0.000 1.044 85 I HN 0.164 nan 8.210 nan 0.000 0.402 86 R N 0.704 121.254 120.500 0.083 0.000 2.133 86 R HA -0.210 4.129 4.340 -0.002 0.000 0.247 86 R C 2.327 178.568 176.300 -0.098 0.000 1.151 86 R CA 1.575 57.697 56.100 0.036 0.000 0.971 86 R CB -0.545 29.797 30.300 0.071 0.000 0.866 86 R HN 0.424 nan 8.270 nan 0.000 0.447 87 A N 0.819 123.483 122.820 -0.259 0.000 1.969 87 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 87 A C 2.136 179.561 177.584 -0.264 0.000 1.169 87 A CA 1.042 52.820 52.037 -0.432 0.000 0.635 87 A CB -0.332 17.907 19.000 -1.269 0.000 0.810 87 A HN 0.190 nan 8.150 nan 0.000 0.445 88 M N -0.594 118.883 119.600 -0.206 0.000 2.065 88 M HA -0.137 4.342 4.480 -0.002 0.000 0.259 88 M C 2.358 178.564 176.300 -0.155 0.000 1.069 88 M CA 1.560 56.755 55.300 -0.175 0.000 1.110 88 M CB -0.787 31.673 32.600 -0.232 0.000 1.328 88 M HN 0.531 nan 8.290 nan 0.000 0.405 89 G N 0.396 109.118 108.800 -0.129 0.000 2.587 89 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 89 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 89 G C 1.439 176.294 174.900 -0.076 0.000 1.240 89 G CA 1.036 46.080 45.100 -0.095 0.000 0.794 89 G HN 0.409 nan 8.290 nan 0.000 0.580 90 R N -0.221 120.239 120.500 -0.067 0.000 2.211 90 R HA 0.037 4.376 4.340 -0.002 0.000 0.240 90 R C 2.320 178.598 176.300 -0.038 0.000 1.144 90 R CA 0.810 56.883 56.100 -0.045 0.000 0.992 90 R CB -0.273 30.006 30.300 -0.036 0.000 0.869 90 R HN 0.351 nan 8.270 nan 0.000 0.462 91 L N -0.299 120.892 121.223 -0.053 0.000 2.590 91 L HA 0.120 4.459 4.340 -0.002 0.000 0.227 91 L C 0.483 177.333 176.870 -0.034 0.000 1.099 91 L CA -0.047 54.775 54.840 -0.031 0.000 0.872 91 L CB 0.203 42.252 42.059 -0.017 0.000 1.088 91 L HN 0.140 nan 8.230 nan 0.000 0.479 92 K N 1.691 122.058 120.400 -0.055 0.000 3.335 92 K HA -0.147 4.172 4.320 -0.002 0.000 0.271 92 K C -0.933 175.629 176.600 -0.063 0.000 1.105 92 K CA 0.107 56.361 56.287 -0.056 0.000 0.799 92 K CB -1.194 31.286 32.500 -0.033 0.000 1.309 92 K HN 0.259 nan 8.250 nan 0.000 0.469 93 I N 2.360 122.870 120.570 -0.100 0.000 2.420 93 I HA 0.236 4.405 4.170 -0.002 0.000 0.282 93 I C 0.149 176.148 176.117 -0.196 0.000 1.019 93 I CA -0.903 60.334 61.300 -0.106 0.000 1.130 93 I CB 1.317 39.270 38.000 -0.078 0.000 1.262 93 I HN 0.130 nan 8.210 nan 0.000 0.454 94 D N 5.178 125.488 120.400 -0.151 0.000 2.339 94 D HA 0.257 4.896 4.640 -0.002 0.000 0.245 94 D C 0.110 176.309 176.300 -0.168 0.000 1.115 94 D CA 0.039 53.921 54.000 -0.197 0.000 0.917 94 D CB 1.017 41.779 40.800 -0.065 0.000 1.192 94 D HN 0.032 nan 8.370 nan 0.000 0.428 95 F N 0.137 120.102 119.950 0.024 0.000 2.527 95 F HA 0.173 4.698 4.527 -0.003 0.000 0.316 95 F C 1.912 177.722 175.800 0.017 0.000 1.258 95 F CA -0.032 57.983 58.000 0.026 0.000 1.314 95 F CB 0.056 39.072 39.000 0.027 0.000 1.200 95 F HN 0.361 nan 8.300 nan 0.000 0.577 96 G N -0.648 108.292 108.800 0.234 0.000 2.518 96 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.213 96 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.213 96 G C -0.092 174.871 174.900 0.104 0.000 1.226 96 G CA 0.266 45.438 45.100 0.119 0.000 0.822 96 G HN 0.542 nan 8.290 nan 0.000 0.546 97 D N 0.879 121.330 120.400 0.086 0.000 2.295 97 D HA 0.447 5.086 4.640 -0.002 0.000 0.248 97 D C 1.394 177.729 176.300 0.057 0.000 1.154 97 D CA 0.040 54.069 54.000 0.048 0.000 0.857 97 D CB 1.661 42.466 40.800 0.010 0.000 1.117 97 D HN 0.098 nan 8.370 nan 0.000 0.468 98 A N 3.813 126.671 122.820 0.063 0.000 2.125 98 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 98 A C 2.019 179.601 177.584 -0.005 0.000 1.156 98 A CA 1.532 53.614 52.037 0.075 0.000 0.671 98 A CB -0.291 18.751 19.000 0.070 0.000 0.794 98 A HN 0.653 nan 8.150 nan 0.000 0.459 99 A N -0.184 122.614 122.820 -0.037 0.000 2.024 99 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 99 A C 2.154 179.643 177.584 -0.158 0.000 1.164 99 A CA 1.335 53.329 52.037 -0.071 0.000 0.643 99 A CB -0.417 18.551 19.000 -0.053 0.000 0.806 99 A HN 0.400 nan 8.150 nan 0.000 0.451 100 R N -0.197 120.146 120.500 -0.261 0.000 2.094 100 R HA -0.195 4.144 4.340 -0.002 0.000 0.239 100 R C 2.441 178.295 176.300 -0.742 0.000 1.137 100 R CA 1.618 57.378 56.100 -0.567 0.000 0.943 100 R CB -1.500 28.257 30.300 -0.904 0.000 0.850 100 R HN 0.541 nan 8.270 nan 0.000 0.433 101 A N 0.953 123.346 122.820 -0.712 0.000 2.009 101 A HA -0.288 4.030 4.320 -0.002 0.000 0.222 101 A C 1.956 179.458 177.584 -0.137 0.000 1.175 101 A CA 2.308 54.171 52.037 -0.289 0.000 0.651 101 A CB -0.694 18.365 19.000 0.098 0.000 0.815 101 A HN 0.435 nan 8.150 nan 0.000 0.459 102 D N -0.810 119.508 120.400 -0.135 0.000 2.091 102 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 102 D C 1.525 177.782 176.300 -0.073 0.000 0.980 102 D CA 1.258 55.216 54.000 -0.070 0.000 0.831 102 D CB -0.063 40.702 40.800 -0.058 0.000 0.987 102 D HN 0.358 nan 8.370 nan 0.000 0.460 103 D N -0.004 120.320 120.400 -0.127 0.000 2.116 103 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 103 D C 1.999 178.261 176.300 -0.063 0.000 0.998 103 D CA 1.427 55.364 54.000 -0.105 0.000 0.836 103 D CB -0.501 40.215 40.800 -0.141 0.000 0.951 103 D HN 0.266 nan 8.370 nan 0.000 0.449 104 A N 0.893 123.649 122.820 -0.107 0.000 1.883 104 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 104 A C 2.222 179.965 177.584 0.265 0.000 1.186 104 A CA 1.829 53.919 52.037 0.088 0.000 0.624 104 A CB -0.566 18.541 19.000 0.178 0.000 0.822 104 A HN 0.140 nan 8.150 nan 0.000 0.444 105 R N -1.214 119.384 120.500 0.162 0.000 2.092 105 R HA -0.168 4.171 4.340 -0.002 0.000 0.231 105 R C 2.381 178.793 176.300 0.187 0.000 1.119 105 R CA 1.701 57.900 56.100 0.165 0.000 0.970 105 R CB -0.186 30.150 30.300 0.060 0.000 0.864 105 R HN 0.552 nan 8.270 nan 0.000 0.440 106 Q N 0.647 120.510 119.800 0.105 0.000 2.224 106 Q HA -0.119 4.220 4.340 -0.002 0.000 0.203 106 Q C 1.863 177.910 176.000 0.078 0.000 0.970 106 Q CA 1.035 56.879 55.803 0.069 0.000 0.865 106 Q CB -0.289 28.457 28.738 0.014 0.000 0.922 106 Q HN 0.326 nan 8.270 nan 0.000 0.445 107 L N -0.400 120.867 121.223 0.073 0.000 2.081 107 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 107 L C 1.446 178.243 176.870 -0.121 0.000 1.080 107 L CA 1.881 56.674 54.840 -0.077 0.000 0.754 107 L CB -0.588 41.352 42.059 -0.199 0.000 0.893 107 L HN 0.258 nan 8.230 nan 0.000 0.433 108 F N -1.817 118.122 119.950 -0.018 0.000 2.270 108 F HA 0.026 4.551 4.527 -0.002 0.000 0.295 108 F C 2.335 178.119 175.800 -0.027 0.000 1.087 108 F CA 0.960 58.949 58.000 -0.018 0.000 1.365 108 F CB -1.181 37.816 39.000 -0.006 0.000 1.056 108 F HN -0.171 nan 8.300 nan 0.000 0.506 109 V N 0.555 120.577 119.914 0.180 0.000 2.324 109 V HA -0.305 3.814 4.120 -0.002 0.000 0.250 109 V C 2.320 178.429 176.094 0.026 0.000 1.060 109 V CA 1.779 64.124 62.300 0.076 0.000 1.042 109 V CB -0.739 31.112 31.823 0.046 0.000 0.650 109 V HN 0.337 nan 8.190 nan 0.000 0.450 110 L N -0.452 120.772 121.223 0.002 0.000 2.084 110 L HA 0.021 4.360 4.340 -0.002 0.000 0.202 110 L C 2.736 179.559 176.870 -0.077 0.000 1.074 110 L CA 1.288 56.097 54.840 -0.052 0.000 0.757 110 L CB -0.766 41.250 42.059 -0.073 0.000 0.918 110 L HN 0.300 nan 8.230 nan 0.000 0.444 111 A N 0.286 123.052 122.820 -0.090 0.000 1.940 111 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 111 A C 2.261 179.807 177.584 -0.064 0.000 1.176 111 A CA 1.854 53.825 52.037 -0.110 0.000 0.631 111 A CB -1.289 17.614 19.000 -0.162 0.000 0.814 111 A HN 0.475 nan 8.150 nan 0.000 0.446 112 G N -1.542 107.248 108.800 -0.016 0.000 2.598 112 G HA2 0.225 4.184 3.960 -0.002 0.000 0.215 112 G HA3 0.225 4.184 3.960 -0.002 0.000 0.215 112 G C 0.915 175.802 174.900 -0.021 0.000 1.131 112 G CA 0.994 46.096 45.100 0.003 0.000 0.785 112 G HN 1.006 nan 8.290 nan 0.000 0.539 113 A N -0.503 122.291 122.820 -0.043 0.000 2.631 113 A HA 0.796 5.115 4.320 -0.002 0.000 0.294 113 A C 0.733 178.258 177.584 -0.098 0.000 1.156 113 A CA 0.444 52.446 52.037 -0.057 0.000 0.963 113 A CB 0.169 19.142 19.000 -0.046 0.000 1.202 113 A HN 0.564 nan 8.150 nan 0.000 0.523 114 A N 0.239 122.989 122.820 -0.117 0.000 2.301 114 A HA 0.620 4.939 4.320 -0.002 0.000 0.312 114 A C 0.041 177.531 177.584 -0.156 0.000 1.182 114 A CA -0.426 51.504 52.037 -0.177 0.000 0.826 114 A CB 0.363 19.244 19.000 -0.199 0.000 1.134 114 A HN 0.499 nan 8.150 nan 0.000 0.501 115 E N 0.996 121.075 120.200 -0.203 0.000 2.349 115 E HA 0.130 4.479 4.350 -0.002 0.000 0.262 115 E C -0.562 175.981 176.600 -0.095 0.000 1.088 115 E CA -0.345 55.973 56.400 -0.137 0.000 0.899 115 E CB 0.808 30.422 29.700 -0.143 0.000 1.044 115 E HN 0.663 nan 8.360 nan 0.000 0.420 116 E N 0.590 120.770 120.200 -0.034 0.000 2.081 116 E HA 0.125 4.474 4.350 -0.002 0.000 0.270 116 E C 0.266 176.902 176.600 0.059 0.000 1.180 116 E CA 0.029 56.436 56.400 0.011 0.000 0.926 116 E CB 0.409 30.111 29.700 0.005 0.000 1.035 116 E HN 0.761 nan 8.360 nan 0.000 0.418 117 G N 3.727 112.605 108.800 0.129 0.000 4.444 117 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.158 117 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.158 117 G C -0.731 174.437 174.900 0.447 0.000 1.789 117 G CA -0.193 45.054 45.100 0.245 0.000 0.886 117 G HN 0.440 nan 8.290 nan 0.000 0.284 118 F N 0.244 120.255 119.950 0.101 0.000 2.574 118 F HA 0.838 5.364 4.527 -0.002 0.000 0.313 118 F C -0.450 175.147 175.800 -0.339 0.000 1.130 118 F CA -1.550 56.450 58.000 0.001 0.000 0.936 118 F CB 1.751 40.787 39.000 0.060 0.000 1.219 118 F HN 0.266 nan 8.300 nan 0.000 0.445 119 M N 5.260 124.483 119.600 -0.629 0.000 2.184 119 M HA 0.289 4.768 4.480 -0.002 0.000 0.351 119 M C 0.088 176.268 176.300 -0.200 0.000 1.395 119 M CA -0.050 54.862 55.300 -0.647 0.000 1.117 119 M CB 0.747 32.790 32.600 -0.929 0.000 1.708 119 M HN 0.919 nan 8.290 nan 0.000 0.468 120 T N 2.745 117.176 114.554 -0.206 0.000 2.900 120 T HA 0.351 4.700 4.350 -0.002 0.000 0.307 120 T C 1.222 175.894 174.700 -0.047 0.000 1.065 120 T CA -0.270 61.797 62.100 -0.054 0.000 1.105 120 T CB 1.119 69.926 68.868 -0.101 0.000 0.979 120 T HN 0.792 nan 8.240 nan 0.000 0.544 121 A N 0.970 123.791 122.820 0.003 0.000 1.986 121 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 121 A C 2.305 179.870 177.584 -0.031 0.000 1.171 121 A CA 1.930 53.961 52.037 -0.010 0.000 0.640 121 A CB -0.976 18.027 19.000 0.006 0.000 0.811 121 A HN 1.042 nan 8.150 nan 0.000 0.451 122 E N -0.633 119.545 120.200 -0.037 0.000 2.015 122 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 122 E C 1.949 178.511 176.600 -0.064 0.000 0.991 122 E CA 1.314 57.688 56.400 -0.044 0.000 0.802 122 E CB -0.250 29.425 29.700 -0.042 0.000 0.759 122 E HN 0.414 nan 8.360 nan 0.000 0.447 123 L N 1.185 122.353 121.223 -0.091 0.000 2.081 123 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 123 L C 2.230 179.033 176.870 -0.112 0.000 1.080 123 L CA 2.329 57.099 54.840 -0.117 0.000 0.754 123 L CB -0.817 41.141 42.059 -0.167 0.000 0.893 123 L HN 0.215 nan 8.230 nan 0.000 0.433 124 A N -0.875 121.881 122.820 -0.107 0.000 1.969 124 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 124 A C 2.326 179.878 177.584 -0.053 0.000 1.169 124 A CA 1.317 53.302 52.037 -0.088 0.000 0.635 124 A CB -1.372 17.581 19.000 -0.078 0.000 0.810 124 A HN 0.530 nan 8.150 nan 0.000 0.445 125 G N -0.405 108.368 108.800 -0.046 0.000 2.402 125 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.216 125 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.216 125 G C 1.492 176.373 174.900 -0.031 0.000 1.162 125 G CA 1.192 46.273 45.100 -0.031 0.000 0.777 125 G HN 0.301 nan 8.290 nan 0.000 0.539 126 V N 1.640 121.527 119.914 -0.045 0.000 2.255 126 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 126 V C 2.810 178.884 176.094 -0.034 0.000 1.051 126 V CA 1.831 64.103 62.300 -0.048 0.000 1.018 126 V CB -0.585 31.200 31.823 -0.063 0.000 0.641 126 V HN 0.407 nan 8.190 nan 0.000 0.445 127 I N -0.191 120.353 120.570 -0.044 0.000 2.163 127 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 127 I C 2.603 178.747 176.117 0.046 0.000 1.085 127 I CA 2.038 63.323 61.300 -0.025 0.000 1.347 127 I CB -0.575 37.381 38.000 -0.074 0.000 1.044 127 I HN 0.280 nan 8.210 nan 0.000 0.408 128 K N 1.260 121.680 120.400 0.034 0.000 2.009 128 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 128 K C 2.406 179.059 176.600 0.088 0.000 1.049 128 K CA 1.569 57.903 56.287 0.078 0.000 0.929 128 K CB -0.042 32.480 32.500 0.037 0.000 0.714 128 K HN 0.194 nan 8.250 nan 0.000 0.440 129 R N 0.360 120.882 120.500 0.037 0.000 2.073 129 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 129 R C 2.490 178.808 176.300 0.030 0.000 1.134 129 R CA 1.511 57.619 56.100 0.015 0.000 0.952 129 R CB -0.429 29.859 30.300 -0.019 0.000 0.850 129 R HN 0.224 nan 8.270 nan 0.000 0.433 130 L N -0.494 120.757 121.223 0.047 0.000 1.989 130 L HA -0.234 4.105 4.340 -0.002 0.000 0.211 130 L C 2.493 179.477 176.870 0.190 0.000 1.071 130 L CA 1.487 56.379 54.840 0.087 0.000 0.749 130 L CB -0.564 41.544 42.059 0.082 0.000 0.890 130 L HN 0.462 nan 8.230 nan 0.000 0.431 131 W N 1.108 122.393 121.300 -0.024 0.000 2.363 131 W HA -0.222 4.439 4.660 0.002 0.000 0.296 131 W C 2.337 178.834 176.519 -0.036 0.000 1.212 131 W CA 0.958 58.277 57.345 -0.044 0.000 1.260 131 W CB 0.108 29.522 29.460 -0.076 0.000 1.131 131 W HN 0.061 nan 8.180 nan 0.000 0.530 132 K N 0.773 121.146 120.400 -0.045 0.000 2.097 132 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 132 K C 0.259 176.783 176.600 -0.126 0.000 1.050 132 K CA 1.084 57.278 56.287 -0.155 0.000 0.938 132 K CB -1.073 31.392 32.500 -0.059 0.000 0.718 132 K HN 0.216 nan 8.250 nan 0.000 0.442 133 D N -0.007 120.371 120.400 -0.037 0.000 2.443 133 D HA -0.074 4.565 4.640 -0.002 0.000 0.234 133 D C 1.101 177.400 176.300 -0.002 0.000 1.172 133 D CA 0.523 54.529 54.000 0.009 0.000 0.878 133 D CB 0.898 41.749 40.800 0.085 0.000 1.204 133 D HN 0.062 nan 8.370 nan 0.000 0.453 134 S N 1.429 117.142 115.700 0.022 0.000 2.395 134 S HA -0.012 4.457 4.470 -0.002 0.000 0.225 134 S C 2.074 176.703 174.600 0.050 0.000 1.027 134 S CA 0.526 58.735 58.200 0.015 0.000 0.965 134 S CB -0.463 62.747 63.200 0.016 0.000 0.812 134 S HN 0.589 nan 8.310 nan 0.000 0.482 135 G N 2.000 110.856 108.800 0.094 0.000 2.433 135 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.216 135 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.216 135 G C 1.443 176.403 174.900 0.100 0.000 1.186 135 G CA 1.068 46.217 45.100 0.082 0.000 0.779 135 G HN 0.436 nan 8.290 nan 0.000 0.543 136 V N 0.698 120.717 119.914 0.175 0.000 2.231 136 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 136 V C 3.017 179.236 176.094 0.209 0.000 1.054 136 V CA 2.184 64.615 62.300 0.218 0.000 1.015 136 V CB -0.652 31.329 31.823 0.263 0.000 0.638 136 V HN 0.309 nan 8.190 nan 0.000 0.444 137 Q N -0.276 119.578 119.800 0.090 0.000 2.133 137 Q HA -0.255 4.084 4.340 -0.002 0.000 0.208 137 Q C 2.433 178.535 176.000 0.170 0.000 0.991 137 Q CA 2.213 58.054 55.803 0.063 0.000 0.867 137 Q CB -0.844 27.833 28.738 -0.101 0.000 0.911 137 Q HN 0.696 nan 8.270 nan 0.000 0.417 138 A N 0.193 123.080 122.820 0.113 0.000 1.940 138 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 138 A C 2.524 180.193 177.584 0.141 0.000 1.176 138 A CA 1.627 53.724 52.037 0.099 0.000 0.631 138 A CB -1.160 17.876 19.000 0.059 0.000 0.814 138 A HN 0.528 nan 8.150 nan 0.000 0.446 139 C N -1.783 117.626 119.300 0.182 0.000 2.462 139 C HA -0.052 4.407 4.460 -0.002 0.000 0.278 139 C C 2.397 177.641 174.990 0.422 0.000 1.253 139 C CA 1.048 60.211 59.018 0.241 0.000 1.713 139 C CB -1.513 26.320 27.740 0.155 0.000 2.049 139 C HN 0.670 nan 8.230 nan 0.000 0.477 140 F N 2.883 123.022 119.950 0.316 0.000 2.087 140 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 140 F C 1.985 177.902 175.800 0.196 0.000 1.100 140 F CA 2.353 60.561 58.000 0.347 0.000 1.226 140 F CB -0.735 38.490 39.000 0.374 0.000 0.983 140 F HN 0.294 nan 8.300 nan 0.000 0.479 141 N N 0.611 119.325 118.700 0.023 0.000 2.609 141 N HA -0.077 4.662 4.740 -0.002 0.000 0.190 141 N C 0.872 176.319 175.510 -0.105 0.000 1.157 141 N CA 0.746 53.724 53.050 -0.120 0.000 0.918 141 N CB -0.303 38.193 38.487 0.015 0.000 0.978 141 N HN 0.503 nan 8.380 nan 0.000 0.448 142 R N -0.226 120.261 120.500 -0.022 0.000 2.577 142 R HA 0.147 4.486 4.340 -0.002 0.000 0.344 142 R C 1.381 177.627 176.300 -0.090 0.000 1.037 142 R CA 0.021 56.123 56.100 0.004 0.000 1.102 142 R CB 0.229 30.594 30.300 0.108 0.000 1.313 142 R HN 0.125 nan 8.270 nan 0.000 0.561 143 S N 1.628 117.090 115.700 -0.397 0.000 2.493 143 S HA -0.230 4.239 4.470 -0.002 0.000 0.243 143 S C 1.888 176.088 174.600 -0.667 0.000 0.991 143 S CA 0.971 58.518 58.200 -1.087 0.000 0.957 143 S CB -0.282 62.325 63.200 -0.990 0.000 0.756 143 S HN 0.474 nan 8.310 nan 0.000 0.521 144 R N 0.975 121.274 120.500 -0.335 0.000 2.237 144 R HA 0.082 4.421 4.340 -0.002 0.000 0.219 144 R C 1.649 177.872 176.300 -0.128 0.000 1.080 144 R CA 1.317 57.287 56.100 -0.216 0.000 0.995 144 R CB -0.428 29.771 30.300 -0.167 0.000 0.875 144 R HN 0.509 nan 8.270 nan 0.000 0.462 145 E N 0.648 120.804 120.200 -0.073 0.000 2.086 145 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 145 E C 0.487 177.178 176.600 0.152 0.000 0.975 145 E CA 1.159 57.596 56.400 0.063 0.000 0.813 145 E CB -0.144 29.633 29.700 0.127 0.000 0.768 145 E HN 0.457 nan 8.360 nan 0.000 0.457 146 Y N -0.316 119.988 120.300 0.007 0.000 2.979 146 Y HA 0.390 4.939 4.550 -0.002 0.000 0.458 146 Y C 0.266 176.178 175.900 0.020 0.000 1.310 146 Y CA -0.652 57.460 58.100 0.020 0.000 1.777 146 Y CB 0.093 38.575 38.460 0.037 0.000 1.606 146 Y HN -0.313 nan 8.280 nan 0.000 0.769 147 Q N 0.834 120.755 119.800 0.203 0.000 2.374 147 Q HA 0.397 4.736 4.340 -0.002 0.000 0.250 147 Q C -2.105 173.958 176.000 0.105 0.000 0.918 147 Q CA -0.380 55.465 55.803 0.070 0.000 0.778 147 Q CB 2.317 31.113 28.738 0.096 0.000 1.328 147 Q HN 0.677 nan 8.270 nan 0.000 0.445 148 L N 2.077 123.293 121.223 -0.012 0.000 2.354 148 L HA 0.546 4.885 4.340 -0.002 0.000 0.269 148 L C -0.626 176.280 176.870 0.059 0.000 1.005 148 L CA -0.391 54.487 54.840 0.062 0.000 0.819 148 L CB 1.793 43.861 42.059 0.015 0.000 1.311 148 L HN 0.333 nan 8.230 nan 0.000 0.423 149 N N 2.224 120.983 118.700 0.099 0.000 2.497 149 N HA 0.040 4.779 4.740 -0.002 0.000 0.268 149 N C 0.441 176.015 175.510 0.106 0.000 1.171 149 N CA -0.037 53.069 53.050 0.094 0.000 0.948 149 N CB 0.785 39.338 38.487 0.110 0.000 1.069 149 N HN 0.588 nan 8.380 nan 0.000 0.460 150 D N 0.824 121.270 120.400 0.078 0.000 2.149 150 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 150 D C 0.461 176.819 176.300 0.096 0.000 1.001 150 D CA 1.537 55.581 54.000 0.074 0.000 0.849 150 D CB 0.125 40.950 40.800 0.041 0.000 0.939 150 D HN 0.400 nan 8.370 nan 0.000 0.449 151 S N 0.214 115.970 115.700 0.094 0.000 2.710 151 S HA 0.254 4.723 4.470 -0.002 0.000 0.224 151 S C 1.625 176.353 174.600 0.213 0.000 0.948 151 S CA 0.156 58.406 58.200 0.083 0.000 0.949 151 S CB 0.489 63.677 63.200 -0.020 0.000 0.778 151 S HN 0.302 nan 8.310 nan 0.000 0.498 152 A N 2.614 125.550 122.820 0.193 0.000 1.842 152 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 152 A C 2.415 179.958 177.584 -0.068 0.000 1.206 152 A CA 1.781 53.885 52.037 0.111 0.000 0.630 152 A CB -1.414 17.705 19.000 0.198 0.000 0.839 152 A HN 0.589 nan 8.150 nan 0.000 0.447 153 A N -1.923 120.917 122.820 0.033 0.000 1.940 153 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 153 A C 2.130 179.728 177.584 0.023 0.000 1.176 153 A CA 1.863 53.892 52.037 -0.013 0.000 0.631 153 A CB -0.890 18.312 19.000 0.337 0.000 0.814 153 A HN 0.848 nan 8.150 nan 0.000 0.446 154 Y N -0.827 119.435 120.300 -0.062 0.000 2.128 154 Y HA -0.307 4.243 4.550 -0.001 0.000 0.284 154 Y C 2.091 177.861 175.900 -0.217 0.000 1.154 154 Y CA 2.282 60.281 58.100 -0.169 0.000 1.149 154 Y CB -0.421 37.854 38.460 -0.308 0.000 0.976 154 Y HN 0.379 nan 8.280 nan 0.000 0.505 155 Y N -0.576 119.722 120.300 -0.003 0.000 2.286 155 Y HA -0.095 4.454 4.550 -0.002 0.000 0.293 155 Y C 2.350 178.091 175.900 -0.265 0.000 1.124 155 Y CA 1.183 59.207 58.100 -0.127 0.000 1.178 155 Y CB -0.575 37.871 38.460 -0.023 0.000 1.010 155 Y HN 0.090 nan 8.280 nan 0.000 0.536 156 L N -0.099 120.958 121.223 -0.277 0.000 2.046 156 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 156 L C 1.796 178.501 176.870 -0.276 0.000 1.077 156 L CA 1.267 55.718 54.840 -0.649 0.000 0.747 156 L CB -0.484 40.454 42.059 -1.870 0.000 0.896 156 L HN 0.271 nan 8.230 nan 0.000 0.432 157 N N -0.101 118.589 118.700 -0.017 0.000 2.459 157 N HA -0.125 4.614 4.740 -0.002 0.000 0.181 157 N C 0.392 175.900 175.510 -0.003 0.000 1.046 157 N CA 1.016 54.164 53.050 0.164 0.000 0.904 157 N CB -0.098 38.483 38.487 0.156 0.000 0.964 157 N HN 0.353 nan 8.380 nan 0.000 0.444 158 D N -0.257 120.077 120.400 -0.110 0.000 2.424 158 D HA 0.091 4.730 4.640 -0.002 0.000 0.220 158 D C 1.488 177.743 176.300 -0.076 0.000 1.150 158 D CA -0.334 53.588 54.000 -0.129 0.000 0.831 158 D CB 0.284 40.918 40.800 -0.277 0.000 0.981 158 D HN -0.073 nan 8.370 nan 0.000 0.500 159 L N 1.117 122.309 121.223 -0.053 0.000 1.978 159 L HA -0.217 4.122 4.340 -0.002 0.000 0.218 159 L C 1.517 178.362 176.870 -0.041 0.000 1.075 159 L CA 1.909 56.720 54.840 -0.048 0.000 0.767 159 L CB -0.501 41.538 42.059 -0.033 0.000 0.890 159 L HN 0.107 nan 8.230 nan 0.000 0.434 160 D N -1.232 119.158 120.400 -0.017 0.000 2.203 160 D HA -0.253 4.386 4.640 -0.002 0.000 0.199 160 D C 2.297 178.595 176.300 -0.004 0.000 0.997 160 D CA 1.265 55.260 54.000 -0.007 0.000 0.863 160 D CB -0.066 40.736 40.800 0.004 0.000 0.928 160 D HN 0.366 nan 8.370 nan 0.000 0.458 161 R N 0.674 121.170 120.500 -0.006 0.000 2.057 161 R HA -0.040 4.299 4.340 -0.002 0.000 0.229 161 R C 2.663 178.964 176.300 0.002 0.000 1.136 161 R CA 0.736 56.858 56.100 0.038 0.000 0.952 161 R CB -0.184 30.147 30.300 0.052 0.000 0.848 161 R HN 0.261 nan 8.270 nan 0.000 0.430 162 I N -1.957 118.497 120.570 -0.193 0.000 2.756 162 I HA 0.013 4.182 4.170 -0.002 0.000 0.262 162 I C 1.932 177.778 176.117 -0.453 0.000 1.225 162 I CA 1.348 62.165 61.300 -0.805 0.000 1.472 162 I CB -0.262 37.366 38.000 -0.620 0.000 1.094 162 I HN 0.044 nan 8.210 nan 0.000 0.454 163 A N 0.544 123.292 122.820 -0.120 0.000 1.898 163 A HA -0.002 4.317 4.320 -0.002 0.000 0.214 163 A C 1.483 179.093 177.584 0.042 0.000 1.183 163 A CA 0.361 52.389 52.037 -0.015 0.000 0.622 163 A CB -0.403 18.580 19.000 -0.029 0.000 0.824 163 A HN 0.493 nan 8.150 nan 0.000 0.444 164 Q N 0.354 120.187 119.800 0.055 0.000 2.308 164 Q HA -0.030 4.309 4.340 -0.002 0.000 0.313 164 Q C -1.352 174.732 176.000 0.141 0.000 1.075 164 Q CA -0.664 55.193 55.803 0.089 0.000 0.995 164 Q CB 0.608 29.404 28.738 0.097 0.000 1.107 164 Q HN 0.373 nan 8.270 nan 0.000 0.380 165 P HA -0.212 nan 4.420 nan 0.000 0.217 165 P C -0.101 177.252 177.300 0.088 0.000 1.151 165 P CA 1.609 64.747 63.100 0.064 0.000 0.849 165 P CB 0.233 31.913 31.700 -0.033 0.000 0.787 166 N N -1.779 116.971 118.700 0.084 0.000 2.370 166 N HA -0.008 4.731 4.740 -0.002 0.000 0.198 166 N C 0.390 175.967 175.510 0.111 0.000 1.156 166 N CA -0.322 52.768 53.050 0.068 0.000 0.839 166 N CB -0.850 37.657 38.487 0.032 0.000 0.989 166 N HN 0.295 nan 8.380 nan 0.000 0.468 167 Y N 1.636 121.959 120.300 0.040 0.000 2.610 167 Y HA 0.197 4.746 4.550 -0.001 0.000 0.332 167 Y C -0.287 175.622 175.900 0.015 0.000 1.201 167 Y CA -0.179 57.943 58.100 0.036 0.000 1.465 167 Y CB 0.347 38.846 38.460 0.065 0.000 1.283 167 Y HN -0.050 nan 8.280 nan 0.000 0.563 168 I N 8.736 128.882 120.570 -0.706 0.000 2.447 168 I HA 0.303 4.472 4.170 -0.002 0.000 0.287 168 I C -2.415 173.110 176.117 -0.986 0.000 1.023 168 I CA -2.388 58.520 61.300 -0.654 0.000 1.083 168 I CB 1.935 39.764 38.000 -0.285 0.000 1.245 168 I HN 0.544 nan 8.210 nan 0.000 0.434 169 P HA 0.013 nan 4.420 nan 0.000 0.265 169 P C -0.045 177.096 177.300 -0.265 0.000 1.193 169 P CA 0.079 62.897 63.100 -0.471 0.000 0.765 169 P CB 0.402 32.010 31.700 -0.154 0.000 0.823 170 T N -0.276 114.193 114.554 -0.142 0.000 2.788 170 T HA 0.107 4.456 4.350 -0.002 0.000 0.280 170 T C 1.256 175.898 174.700 -0.097 0.000 0.984 170 T CA -0.446 61.602 62.100 -0.086 0.000 0.972 170 T CB 0.500 69.356 68.868 -0.020 0.000 1.039 170 T HN 0.348 nan 8.240 nan 0.000 0.530 171 Q N -0.294 119.458 119.800 -0.080 0.000 2.170 171 Q HA -0.183 4.155 4.340 -0.002 0.000 0.203 171 Q C 2.210 178.132 176.000 -0.130 0.000 0.976 171 Q CA 1.545 57.283 55.803 -0.108 0.000 0.858 171 Q CB -0.214 28.509 28.738 -0.025 0.000 0.907 171 Q HN 0.759 nan 8.270 nan 0.000 0.433 172 Q N 1.163 120.922 119.800 -0.068 0.000 2.123 172 Q HA -0.141 4.198 4.340 -0.002 0.000 0.199 172 Q C 1.235 177.157 176.000 -0.130 0.000 0.966 172 Q CA 1.462 57.214 55.803 -0.085 0.000 0.845 172 Q CB 0.030 28.773 28.738 0.008 0.000 0.907 172 Q HN 0.258 nan 8.270 nan 0.000 0.439 173 D N -0.587 119.827 120.400 0.024 0.000 2.108 173 D HA -0.166 4.473 4.640 -0.002 0.000 0.190 173 D C 1.900 178.185 176.300 -0.025 0.000 0.995 173 D CA 1.866 55.947 54.000 0.135 0.000 0.834 173 D CB -0.538 40.407 40.800 0.242 0.000 0.967 173 D HN 0.170 nan 8.370 nan 0.000 0.446 174 V N 0.959 120.740 119.914 -0.222 0.000 2.439 174 V HA -0.237 3.882 4.120 -0.002 0.000 0.253 174 V C 2.542 178.342 176.094 -0.489 0.000 1.074 174 V CA 1.257 63.214 62.300 -0.572 0.000 1.076 174 V CB -0.464 30.750 31.823 -1.015 0.000 0.664 174 V HN 0.210 nan 8.190 nan 0.000 0.461 175 L N -1.028 119.993 121.223 -0.336 0.000 2.341 175 L HA 0.019 4.358 4.340 -0.002 0.000 0.214 175 L C 2.573 179.308 176.870 -0.225 0.000 1.115 175 L CA 0.683 55.369 54.840 -0.257 0.000 0.820 175 L CB -0.297 41.638 42.059 -0.206 0.000 0.944 175 L HN 0.189 nan 8.230 nan 0.000 0.452 176 R N -0.219 120.122 120.500 -0.264 0.000 2.246 176 R HA 0.049 4.388 4.340 -0.002 0.000 0.199 176 R C 0.955 177.266 176.300 0.018 0.000 0.984 176 R CA 0.425 56.344 56.100 -0.301 0.000 1.015 176 R CB -0.818 28.977 30.300 -0.841 0.000 0.930 176 R HN 0.373 nan 8.270 nan 0.000 0.475 177 T N 0.244 114.858 114.554 0.101 0.000 2.906 177 T HA 0.167 4.516 4.350 -0.002 0.000 0.320 177 T C 0.333 175.090 174.700 0.096 0.000 1.088 177 T CA -0.459 61.738 62.100 0.161 0.000 1.120 177 T CB 1.079 70.033 68.868 0.144 0.000 1.000 177 T HN -0.114 nan 8.240 nan 0.000 0.550 178 R N 0.801 121.356 120.500 0.091 0.000 2.562 178 R HA 0.666 5.005 4.340 -0.002 0.000 0.298 178 R C -1.729 174.602 176.300 0.053 0.000 0.961 178 R CA -1.701 54.438 56.100 0.064 0.000 0.881 178 R CB 1.053 31.392 30.300 0.065 0.000 1.159 178 R HN 0.602 nan 8.270 nan 0.000 0.450 179 V N 5.017 124.959 119.914 0.047 0.000 2.841 179 V HA 0.188 4.307 4.120 -0.002 0.000 0.258 179 V C -0.482 175.633 176.094 0.035 0.000 0.973 179 V CA -0.987 61.336 62.300 0.038 0.000 0.921 179 V CB 1.382 33.233 31.823 0.046 0.000 1.053 179 V HN 0.802 nan 8.190 nan 0.000 0.498 180 K N 2.344 122.764 120.400 0.033 0.000 2.550 180 K HA 0.132 4.450 4.320 -0.002 0.000 0.280 180 K C 0.079 176.701 176.600 0.037 0.000 0.987 180 K CA 0.680 56.989 56.287 0.037 0.000 1.048 180 K CB 0.438 32.961 32.500 0.037 0.000 0.879 180 K HN 0.655 nan 8.250 nan 0.000 0.491 181 T N 3.211 117.792 114.554 0.045 0.000 2.767 181 T HA 0.159 4.508 4.350 -0.002 0.000 0.284 181 T C -0.437 174.299 174.700 0.059 0.000 0.973 181 T CA -0.563 61.564 62.100 0.045 0.000 0.996 181 T CB 1.470 70.363 68.868 0.043 0.000 0.927 181 T HN 0.596 nan 8.240 nan 0.000 0.456 182 T N 2.180 116.764 114.554 0.050 0.000 2.829 182 T HA 0.668 5.017 4.350 -0.002 0.000 0.280 182 T C 0.581 175.319 174.700 0.062 0.000 0.999 182 T CA 0.902 63.037 62.100 0.060 0.000 0.983 182 T CB 0.389 69.283 68.868 0.043 0.000 0.968 182 T HN 1.073 nan 8.240 nan 0.000 0.446 183 G N 3.711 112.565 108.800 0.090 0.000 2.475 183 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.223 183 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.223 183 G C -0.889 174.080 174.900 0.115 0.000 1.201 183 G CA -0.196 44.958 45.100 0.090 0.000 0.962 183 G HN 0.998 nan 8.290 nan 0.000 0.586 184 I N 0.575 121.195 120.570 0.082 0.000 2.560 184 I HA 0.419 4.588 4.170 -0.002 0.000 0.283 184 I C -0.219 175.911 176.117 0.022 0.000 1.115 184 I CA -0.770 60.584 61.300 0.090 0.000 1.066 184 I CB 1.953 40.045 38.000 0.154 0.000 1.221 184 I HN 0.423 nan 8.210 nan 0.000 0.450 185 V N 5.103 125.004 119.914 -0.022 0.000 2.472 185 V HA 0.382 4.501 4.120 -0.002 0.000 0.290 185 V C 0.039 175.997 176.094 -0.226 0.000 1.037 185 V CA -0.563 61.680 62.300 -0.096 0.000 0.908 185 V CB 1.864 33.647 31.823 -0.068 0.000 0.985 185 V HN 0.705 nan 8.190 nan 0.000 0.454 186 E N 2.471 122.469 120.200 -0.337 0.000 2.171 186 E HA 0.606 4.955 4.350 -0.002 0.000 0.271 186 E C -1.063 175.316 176.600 -0.368 0.000 0.916 186 E CA -0.382 55.666 56.400 -0.586 0.000 0.774 186 E CB 1.623 30.852 29.700 -0.785 0.000 1.128 186 E HN 0.761 nan 8.360 nan 0.000 0.403 187 T N 3.336 117.750 114.554 -0.233 0.000 2.876 187 T HA 0.366 4.715 4.350 -0.002 0.000 0.289 187 T C -1.149 173.684 174.700 0.222 0.000 1.014 187 T CA -0.629 61.443 62.100 -0.046 0.000 0.986 187 T CB 1.020 69.907 68.868 0.032 0.000 1.021 187 T HN 0.436 nan 8.240 nan 0.000 0.458 188 H N 1.631 120.784 119.070 0.138 0.000 2.489 188 H HA 0.651 5.206 4.556 -0.002 0.000 0.343 188 H C -0.927 174.596 175.328 0.326 0.000 1.086 188 H CA -1.010 55.140 56.048 0.170 0.000 1.198 188 H CB 1.406 31.217 29.762 0.082 0.000 1.490 188 H HN 0.615 nan 8.280 nan 0.000 0.504 189 F N -0.844 119.267 119.950 0.270 0.000 2.678 189 F HA 0.445 4.971 4.527 -0.001 0.000 0.308 189 F C -1.337 174.655 175.800 0.320 0.000 1.118 189 F CA -0.976 57.162 58.000 0.230 0.000 0.959 189 F CB 1.208 40.303 39.000 0.158 0.000 1.305 189 F HN 0.208 nan 8.300 nan 0.000 0.443 190 T N 3.392 118.171 114.554 0.376 0.000 2.795 190 T HA 0.614 4.963 4.350 -0.002 0.000 0.282 190 T C -1.751 173.175 174.700 0.377 0.000 0.980 190 T CA -0.190 62.090 62.100 0.301 0.000 1.012 190 T CB 0.963 70.001 68.868 0.283 0.000 0.936 190 T HN 0.586 nan 8.240 nan 0.000 0.457 191 F N 3.576 123.599 119.950 0.122 0.000 2.574 191 F HA 0.550 5.076 4.527 -0.001 0.000 0.313 191 F C 0.348 176.162 175.800 0.023 0.000 1.130 191 F CA -1.219 56.777 58.000 -0.007 0.000 0.936 191 F CB 0.940 39.759 39.000 -0.301 0.000 1.219 191 F HN 0.685 nan 8.300 nan 0.000 0.445 192 K N 2.266 122.224 120.400 -0.738 0.000 1.882 192 K HA -0.242 4.077 4.320 -0.002 0.000 0.199 192 K C -0.272 176.149 176.600 -0.298 0.000 1.562 192 K CA 1.730 57.663 56.287 -0.590 0.000 0.515 192 K CB -0.886 31.159 32.500 -0.757 0.000 0.682 192 K HN 0.653 nan 8.250 nan 0.000 0.843 193 D N 1.270 121.490 120.400 -0.300 0.000 2.342 193 D HA 0.186 4.825 4.640 -0.002 0.000 0.221 193 D C -0.018 175.994 176.300 -0.481 0.000 1.101 193 D CA 0.377 54.201 54.000 -0.294 0.000 0.837 193 D CB -0.123 40.541 40.800 -0.226 0.000 0.938 193 D HN 0.134 nan 8.370 nan 0.000 0.508 194 L N 1.268 122.229 121.223 -0.436 0.000 2.349 194 L HA 0.150 4.489 4.340 -0.002 0.000 0.275 194 L C 0.283 176.816 176.870 -0.561 0.000 1.115 194 L CA -0.118 54.391 54.840 -0.552 0.000 0.820 194 L CB 0.679 42.416 42.059 -0.536 0.000 1.135 194 L HN -0.049 nan 8.230 nan 0.000 0.445 195 H N 3.807 122.661 119.070 -0.359 0.000 2.581 195 H HA 0.333 4.888 4.556 -0.002 0.000 0.308 195 H C -0.841 174.226 175.328 -0.434 0.000 1.040 195 H CA -0.543 55.335 56.048 -0.283 0.000 1.231 195 H CB 0.705 30.341 29.762 -0.210 0.000 1.396 195 H HN 0.281 nan 8.280 nan 0.000 0.467 196 F N 2.123 121.884 119.950 -0.315 0.000 2.408 196 F HA 0.308 4.834 4.527 -0.001 0.000 0.344 196 F C 0.785 176.450 175.800 -0.225 0.000 1.112 196 F CA -0.564 57.197 58.000 -0.398 0.000 1.096 196 F CB 1.345 39.742 39.000 -1.006 0.000 1.129 196 F HN 0.147 nan 8.300 nan 0.000 0.486 197 K N 4.994 125.481 120.400 0.144 0.000 2.404 197 K HA 0.383 4.702 4.320 -0.002 0.000 0.257 197 K C -0.677 176.200 176.600 0.461 0.000 1.026 197 K CA -0.398 56.077 56.287 0.314 0.000 0.951 197 K CB 1.498 34.199 32.500 0.335 0.000 1.203 197 K HN 0.637 nan 8.250 nan 0.000 0.446 198 M N 3.554 123.371 119.600 0.363 0.000 2.238 198 M HA 0.408 4.887 4.480 -0.002 0.000 0.350 198 M C -1.457 174.907 176.300 0.106 0.000 1.138 198 M CA -0.597 54.909 55.300 0.344 0.000 1.040 198 M CB 0.641 33.462 32.600 0.369 0.000 1.639 198 M HN 0.386 nan 8.290 nan 0.000 0.451 199 F N 3.147 123.137 119.950 0.066 0.000 2.359 199 F HA 0.301 4.827 4.527 -0.002 0.000 0.369 199 F C -0.096 175.676 175.800 -0.047 0.000 1.084 199 F CA -0.940 57.069 58.000 0.016 0.000 1.096 199 F CB 0.584 39.591 39.000 0.013 0.000 1.335 199 F HN 0.500 nan 8.300 nan 0.000 0.457 200 D N 2.628 123.031 120.400 0.005 0.000 2.345 200 D HA 0.457 5.096 4.640 -0.002 0.000 0.247 200 D C -0.669 175.621 176.300 -0.016 0.000 1.108 200 D CA 0.143 54.126 54.000 -0.029 0.000 0.894 200 D CB 1.414 42.188 40.800 -0.043 0.000 1.203 200 D HN 0.293 nan 8.370 nan 0.000 0.430 201 V N 0.154 120.037 119.914 -0.051 0.000 3.130 201 V HA 0.899 5.018 4.120 -0.002 0.000 0.310 201 V C 0.319 176.478 176.094 0.108 0.000 1.158 201 V CA -0.799 61.502 62.300 0.001 0.000 1.029 201 V CB 1.376 33.072 31.823 -0.213 0.000 1.057 201 V HN 0.548 nan 8.190 nan 0.000 0.436 202 G N 0.393 109.340 108.800 0.244 0.000 2.432 202 G HA2 0.488 4.447 3.960 -0.002 0.000 0.257 202 G HA3 0.488 4.447 3.960 -0.002 0.000 0.257 202 G C 0.774 175.920 174.900 0.409 0.000 1.238 202 G CA 0.042 45.292 45.100 0.249 0.000 0.838 202 G HN 1.580 nan 8.290 nan 0.000 0.547 203 G N 0.629 109.596 108.800 0.278 0.000 2.719 203 G HA2 0.101 4.060 3.960 -0.002 0.000 0.211 203 G HA3 0.101 4.060 3.960 -0.002 0.000 0.211 203 G C 0.778 175.784 174.900 0.178 0.000 1.140 203 G CA -0.099 45.200 45.100 0.333 0.000 0.790 203 G HN 0.575 nan 8.290 nan 0.000 0.529 204 Q N 0.050 119.914 119.800 0.108 0.000 2.386 204 Q HA 0.288 4.627 4.340 -0.002 0.000 0.282 204 Q C 1.508 177.487 176.000 -0.036 0.000 1.050 204 Q CA 0.107 55.933 55.803 0.039 0.000 0.918 204 Q CB 0.753 29.514 28.738 0.039 0.000 1.266 204 Q HN 0.196 nan 8.270 nan 0.000 0.423 205 R N 0.507 120.980 120.500 -0.045 0.000 2.119 205 R HA -0.234 4.105 4.340 -0.002 0.000 0.246 205 R C 2.072 178.305 176.300 -0.113 0.000 1.146 205 R CA 1.855 57.900 56.100 -0.091 0.000 0.962 205 R CB -0.288 29.985 30.300 -0.046 0.000 0.863 205 R HN 0.865 nan 8.270 nan 0.000 0.442 206 S N 0.350 116.013 115.700 -0.062 0.000 2.423 206 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 206 S C 1.547 176.111 174.600 -0.061 0.000 1.014 206 S CA 0.834 59.003 58.200 -0.051 0.000 0.965 206 S CB -0.006 63.184 63.200 -0.017 0.000 0.785 206 S HN 0.260 nan 8.310 nan 0.000 0.495 207 E N 1.566 121.730 120.200 -0.059 0.000 2.216 207 E HA 0.045 4.394 4.350 -0.002 0.000 0.192 207 E C 2.161 178.651 176.600 -0.184 0.000 0.988 207 E CA 0.335 56.727 56.400 -0.014 0.000 0.834 207 E CB -0.192 29.576 29.700 0.113 0.000 0.772 207 E HN 0.655 nan 8.360 nan 0.000 0.479 208 R N 1.391 121.593 120.500 -0.497 0.000 2.189 208 R HA -0.084 4.255 4.340 -0.002 0.000 0.223 208 R C 2.329 178.279 176.300 -0.582 0.000 1.092 208 R CA 1.062 56.499 56.100 -1.105 0.000 0.989 208 R CB -0.324 29.272 30.300 -1.173 0.000 0.876 208 R HN 0.153 nan 8.270 nan 0.000 0.457 209 K N 1.475 121.705 120.400 -0.282 0.000 2.362 209 K HA -0.118 4.201 4.320 -0.002 0.000 0.200 209 K C 1.086 177.622 176.600 -0.105 0.000 1.046 209 K CA 1.258 57.443 56.287 -0.170 0.000 0.952 209 K CB 0.034 32.473 32.500 -0.103 0.000 0.753 209 K HN 0.160 nan 8.250 nan 0.000 0.466 210 K N -0.428 119.978 120.400 0.009 0.000 2.361 210 K HA -0.017 4.302 4.320 -0.002 0.000 0.196 210 K C 1.433 178.183 176.600 0.250 0.000 1.039 210 K CA 0.359 56.773 56.287 0.212 0.000 1.001 210 K CB -0.018 32.638 32.500 0.260 0.000 0.795 210 K HN 0.132 nan 8.250 nan 0.000 0.495 211 W N 1.717 122.930 121.300 -0.144 0.000 2.335 211 W HA -0.095 4.563 4.660 -0.002 0.000 0.311 211 W C 1.911 178.016 176.519 -0.689 0.000 1.213 211 W CA 0.175 57.382 57.345 -0.229 0.000 1.274 211 W CB -0.912 28.478 29.460 -0.116 0.000 1.148 211 W HN 0.018 nan 8.180 nan 0.000 0.498 212 I N 0.142 120.192 120.570 -0.867 0.000 2.800 212 I HA -0.308 3.861 4.170 -0.002 0.000 0.266 212 I C 2.191 177.913 176.117 -0.660 0.000 1.249 212 I CA 1.247 61.797 61.300 -1.250 0.000 1.458 212 I CB -0.309 37.166 38.000 -0.876 0.000 1.093 212 I HN -0.004 nan 8.210 nan 0.000 0.466 213 H N -0.164 118.743 119.070 -0.272 0.000 2.545 213 H HA -0.069 4.486 4.556 -0.002 0.000 0.282 213 H C 1.877 177.143 175.328 -0.102 0.000 1.020 213 H CA 1.412 57.384 56.048 -0.126 0.000 1.243 213 H CB -0.088 29.659 29.762 -0.026 0.000 1.377 213 H HN 0.628 nan 8.280 nan 0.000 0.581 214 C N -1.963 117.323 119.300 -0.022 0.000 3.255 214 C HA 0.310 4.769 4.460 -0.002 0.000 0.282 214 C C 1.420 176.401 174.990 -0.015 0.000 1.441 214 C CA -0.742 58.224 59.018 -0.086 0.000 1.785 214 C CB -1.586 26.067 27.740 -0.145 0.000 2.583 214 C HN 0.024 nan 8.230 nan 0.000 0.615 215 F N 2.577 122.293 119.950 -0.390 0.000 2.816 215 F HA 0.250 4.775 4.527 -0.002 0.000 0.302 215 F C 1.204 176.715 175.800 -0.482 0.000 1.178 215 F CA 0.274 57.981 58.000 -0.488 0.000 1.421 215 F CB -0.564 37.748 39.000 -1.146 0.000 1.114 215 F HN 0.504 nan 8.300 nan 0.000 0.573 216 E N -0.493 119.630 120.200 -0.128 0.000 2.156 216 E HA 0.460 4.809 4.350 -0.002 0.000 0.279 216 E C 0.686 177.379 176.600 0.155 0.000 0.965 216 E CA -0.049 56.452 56.400 0.168 0.000 0.789 216 E CB 0.739 30.570 29.700 0.217 0.000 1.098 216 E HN 0.250 nan 8.360 nan 0.000 0.397 217 G N 3.215 112.153 108.800 0.230 0.000 2.324 217 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.292 217 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.292 217 G C -0.238 174.712 174.900 0.083 0.000 1.079 217 G CA 0.166 45.345 45.100 0.132 0.000 1.026 217 G HN 0.433 nan 8.290 nan 0.000 0.506 218 V N 0.987 120.976 119.914 0.125 0.000 2.385 218 V HA 0.318 4.437 4.120 -0.002 0.000 0.269 218 V C 1.756 177.881 176.094 0.051 0.000 1.043 218 V CA 0.484 62.824 62.300 0.067 0.000 0.906 218 V CB 0.947 32.829 31.823 0.098 0.000 0.995 218 V HN 0.529 nan 8.190 nan 0.000 0.467 219 T N 3.595 118.158 114.554 0.015 0.000 2.639 219 T HA 0.073 4.422 4.350 -0.002 0.000 0.261 219 T C 0.697 175.401 174.700 0.006 0.000 1.053 219 T CA 1.565 63.666 62.100 0.002 0.000 1.158 219 T CB 0.095 68.945 68.868 -0.030 0.000 0.863 219 T HN 0.829 nan 8.240 nan 0.000 0.413 220 A N -0.100 122.724 122.820 0.008 0.000 2.498 220 A HA 0.755 5.074 4.320 -0.002 0.000 0.298 220 A C -1.383 176.170 177.584 -0.051 0.000 1.075 220 A CA -0.740 51.300 52.037 0.005 0.000 0.714 220 A CB 1.240 20.275 19.000 0.058 0.000 1.299 220 A HN 0.375 nan 8.150 nan 0.000 0.407 221 I N 1.674 122.188 120.570 -0.092 0.000 2.436 221 I HA 0.355 4.524 4.170 -0.002 0.000 0.289 221 I C -0.819 175.269 176.117 -0.049 0.000 1.010 221 I CA -0.292 60.919 61.300 -0.150 0.000 1.098 221 I CB 1.757 39.569 38.000 -0.313 0.000 1.266 221 I HN 0.488 nan 8.210 nan 0.000 0.434 222 I N 6.202 126.707 120.570 -0.109 0.000 2.304 222 I HA 0.189 4.358 4.170 -0.002 0.000 0.291 222 I C -0.715 175.311 176.117 -0.152 0.000 1.018 222 I CA -0.321 60.848 61.300 -0.218 0.000 1.260 222 I CB 0.735 38.417 38.000 -0.531 0.000 1.390 222 I HN 0.433 nan 8.210 nan 0.000 0.475 223 F N 7.459 127.346 119.950 -0.104 0.000 2.303 223 F HA 0.376 4.902 4.527 -0.002 0.000 0.368 223 F C 0.452 176.241 175.800 -0.018 0.000 1.105 223 F CA -0.713 57.286 58.000 -0.001 0.000 1.153 223 F CB 0.239 39.373 39.000 0.223 0.000 1.362 223 F HN 0.426 nan 8.300 nan 0.000 0.511 224 C N 4.103 123.254 119.300 -0.249 0.000 2.689 224 C HA 0.572 5.031 4.460 -0.002 0.000 0.409 224 C C 0.197 175.115 174.990 -0.119 0.000 1.293 224 C CA -0.794 58.160 59.018 -0.108 0.000 2.136 224 C CB 0.276 27.946 27.740 -0.116 0.000 2.719 224 C HN 0.561 nan 8.230 nan 0.000 0.644 225 V N 2.057 121.925 119.914 -0.077 0.000 2.655 225 V HA 0.531 4.649 4.120 -0.002 0.000 0.301 225 V C 0.108 176.136 176.094 -0.110 0.000 1.082 225 V CA -0.388 61.851 62.300 -0.102 0.000 0.899 225 V CB 1.666 33.275 31.823 -0.356 0.000 1.014 225 V HN 1.096 nan 8.190 nan 0.000 0.429 226 A N 5.075 127.874 122.820 -0.034 0.000 2.410 226 A HA 0.502 4.821 4.320 -0.002 0.000 0.292 226 A C 1.048 178.620 177.584 -0.019 0.000 1.232 226 A CA -0.111 51.919 52.037 -0.010 0.000 0.893 226 A CB 0.040 19.059 19.000 0.030 0.000 1.131 226 A HN 0.942 nan 8.150 nan 0.000 0.530 227 L N 2.603 123.766 121.223 -0.099 0.000 2.127 227 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 227 L C 2.487 179.412 176.870 0.092 0.000 1.089 227 L CA 1.823 56.513 54.840 -0.249 0.000 0.757 227 L CB -0.149 41.556 42.059 -0.589 0.000 0.899 227 L HN 0.867 nan 8.230 nan 0.000 0.434 228 S N -2.358 113.504 115.700 0.270 0.000 2.720 228 S HA -0.030 4.439 4.470 -0.002 0.000 0.222 228 S C 0.734 175.460 174.600 0.209 0.000 0.958 228 S CA 0.142 58.610 58.200 0.447 0.000 0.943 228 S CB -0.269 63.122 63.200 0.318 0.000 0.779 228 S HN 0.288 nan 8.310 nan 0.000 0.526 229 D N 1.190 121.691 120.400 0.168 0.000 2.358 229 D HA 0.151 4.790 4.640 -0.002 0.000 0.224 229 D C 0.966 177.287 176.300 0.035 0.000 1.123 229 D CA -0.115 53.918 54.000 0.054 0.000 0.833 229 D CB -0.197 40.646 40.800 0.071 0.000 0.946 229 D HN 0.742 nan 8.370 nan 0.000 0.505 230 Y N 0.145 120.506 120.300 0.101 0.000 2.439 230 Y HA 0.018 4.567 4.550 -0.002 0.000 0.292 230 Y C 0.980 176.908 175.900 0.048 0.000 1.130 230 Y CA 0.706 58.850 58.100 0.073 0.000 1.254 230 Y CB -0.325 38.245 38.460 0.184 0.000 1.000 230 Y HN -0.139 nan 8.280 nan 0.000 0.554 231 D N 0.120 120.151 120.400 -0.615 0.000 2.538 231 D HA 0.179 4.818 4.640 -0.002 0.000 0.231 231 D C -0.125 176.036 176.300 -0.231 0.000 1.229 231 D CA 0.004 53.752 54.000 -0.420 0.000 0.828 231 D CB -0.471 39.965 40.800 -0.605 0.000 1.035 231 D HN 0.382 nan 8.370 nan 0.000 0.495 232 L N 0.245 121.372 121.223 -0.159 0.000 2.303 232 L HA 0.647 4.986 4.340 -0.002 0.000 0.266 232 L C 0.141 176.992 176.870 -0.031 0.000 1.011 232 L CA -1.548 53.238 54.840 -0.090 0.000 0.818 232 L CB 2.136 44.148 42.059 -0.079 0.000 1.326 232 L HN -0.118 nan 8.230 nan 0.000 0.435 233 V N -1.007 118.899 119.914 -0.014 0.000 2.919 233 V HA 0.512 4.631 4.120 -0.002 0.000 0.316 233 V C -0.146 175.961 176.094 0.021 0.000 1.077 233 V CA -1.073 61.235 62.300 0.014 0.000 0.977 233 V CB 1.813 33.646 31.823 0.017 0.000 1.039 233 V HN 0.540 nan 8.190 nan 0.000 0.441 234 L N 2.717 123.960 121.223 0.033 0.000 2.490 234 L HA 0.284 4.623 4.340 -0.002 0.000 0.274 234 L C 1.944 178.835 176.870 0.034 0.000 1.201 234 L CA 0.512 55.374 54.840 0.037 0.000 0.869 234 L CB 0.791 42.875 42.059 0.041 0.000 1.123 234 L HN 1.000 nan 8.230 nan 0.000 0.484 235 A N 3.329 126.171 122.820 0.036 0.000 1.908 235 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 235 A C 1.984 179.589 177.584 0.035 0.000 1.181 235 A CA 1.730 53.791 52.037 0.038 0.000 0.627 235 A CB -0.422 18.603 19.000 0.041 0.000 0.818 235 A HN 0.902 nan 8.150 nan 0.000 0.445 236 E N -0.822 119.397 120.200 0.032 0.000 2.502 236 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 236 E C -0.689 175.925 176.600 0.022 0.000 1.062 236 E CA 0.907 57.322 56.400 0.026 0.000 0.867 236 E CB -0.005 29.708 29.700 0.021 0.000 0.888 236 E HN 0.392 nan 8.360 nan 0.000 0.510 237 D N 0.612 121.028 120.400 0.025 0.000 2.362 237 D HA 0.055 4.694 4.640 -0.002 0.000 0.232 237 D C 0.001 176.316 176.300 0.025 0.000 1.329 237 D CA -0.333 53.681 54.000 0.022 0.000 0.944 237 D CB 0.652 41.464 40.800 0.019 0.000 1.471 237 D HN -0.046 nan 8.370 nan 0.000 0.533 238 E N 1.055 121.269 120.200 0.025 0.000 2.393 238 E HA -0.163 4.186 4.350 -0.002 0.000 0.201 238 E C 0.440 177.053 176.600 0.021 0.000 1.025 238 E CA 0.963 57.378 56.400 0.025 0.000 0.856 238 E CB 0.458 30.174 29.700 0.027 0.000 0.771 238 E HN 0.561 nan 8.360 nan 0.000 0.526 239 E N -0.530 119.681 120.200 0.018 0.000 2.481 239 E HA 0.049 4.398 4.350 -0.002 0.000 0.198 239 E C -0.076 176.534 176.600 0.015 0.000 1.027 239 E CA -0.230 56.178 56.400 0.014 0.000 0.900 239 E CB 0.420 30.125 29.700 0.008 0.000 0.993 239 E HN 0.005 nan 8.360 nan 0.000 0.482 240 M N 1.892 121.507 119.600 0.025 0.000 2.294 240 M HA 0.180 4.659 4.480 -0.002 0.000 0.335 240 M C -0.781 175.551 176.300 0.054 0.000 1.079 240 M CA -0.715 54.607 55.300 0.037 0.000 0.982 240 M CB 1.252 33.876 32.600 0.040 0.000 1.651 240 M HN -0.203 nan 8.290 nan 0.000 0.437 241 N N 4.042 122.793 118.700 0.085 0.000 2.470 241 N HA 0.138 4.877 4.740 -0.002 0.000 0.268 241 N C 0.306 175.875 175.510 0.099 0.000 1.136 241 N CA 0.026 53.141 53.050 0.108 0.000 0.961 241 N CB 0.953 39.584 38.487 0.241 0.000 1.067 241 N HN 0.791 nan 8.380 nan 0.000 0.468 242 R N 2.480 123.016 120.500 0.061 0.000 2.091 242 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 242 R C 1.860 178.214 176.300 0.089 0.000 1.136 242 R CA 1.383 57.527 56.100 0.073 0.000 0.959 242 R CB -0.291 30.044 30.300 0.059 0.000 0.856 242 R HN 0.587 nan 8.270 nan 0.000 0.437 243 M N 0.422 120.043 119.600 0.035 0.000 2.065 243 M HA -0.164 4.315 4.480 -0.002 0.000 0.259 243 M C 1.925 178.180 176.300 -0.076 0.000 1.069 243 M CA 1.787 57.096 55.300 0.015 0.000 1.110 243 M CB -0.428 32.110 32.600 -0.103 0.000 1.328 243 M HN 0.137 nan 8.290 nan 0.000 0.405 244 H N -0.960 118.104 119.070 -0.011 0.000 2.421 244 H HA -0.127 4.428 4.556 -0.002 0.000 0.298 244 H C 2.045 177.380 175.328 0.013 0.000 1.087 244 H CA 1.829 57.848 56.048 -0.048 0.000 1.330 244 H CB -0.424 29.295 29.762 -0.072 0.000 1.388 244 H HN 0.513 nan 8.280 nan 0.000 0.526 245 E N 1.041 121.333 120.200 0.153 0.000 2.031 245 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 245 E C 2.431 179.148 176.600 0.196 0.000 0.994 245 E CA 1.665 58.151 56.400 0.144 0.000 0.800 245 E CB -0.096 29.679 29.700 0.125 0.000 0.752 245 E HN 0.148 nan 8.360 nan 0.000 0.447 246 S N 0.020 115.874 115.700 0.256 0.000 2.365 246 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 246 S C 1.999 176.852 174.600 0.421 0.000 1.039 246 S CA 1.716 60.185 58.200 0.450 0.000 1.033 246 S CB -0.373 63.170 63.200 0.570 0.000 0.887 246 S HN 0.316 nan 8.310 nan 0.000 0.447 247 M N 1.114 120.761 119.600 0.079 0.000 2.073 247 M HA -0.203 4.276 4.480 -0.002 0.000 0.258 247 M C 2.248 178.558 176.300 0.016 0.000 1.070 247 M CA 1.581 56.719 55.300 -0.269 0.000 1.103 247 M CB -0.561 31.777 32.600 -0.437 0.000 1.321 247 M HN 0.215 nan 8.290 nan 0.000 0.405 248 K N 0.150 120.595 120.400 0.074 0.000 2.009 248 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 248 K C 1.978 178.661 176.600 0.139 0.000 1.049 248 K CA 1.352 57.692 56.287 0.089 0.000 0.929 248 K CB -0.615 31.936 32.500 0.085 0.000 0.714 248 K HN 0.177 nan 8.250 nan 0.000 0.440 249 L N 0.935 122.299 121.223 0.235 0.000 2.012 249 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 249 L C 2.123 179.178 176.870 0.308 0.000 1.073 249 L CA 1.615 56.658 54.840 0.339 0.000 0.748 249 L CB -0.752 41.615 42.059 0.512 0.000 0.891 249 L HN 0.093 nan 8.230 nan 0.000 0.431 250 F N 0.545 120.521 119.950 0.043 0.000 2.102 250 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 250 F C 2.426 178.119 175.800 -0.179 0.000 1.105 250 F CA 2.028 59.766 58.000 -0.438 0.000 1.239 250 F CB -0.624 38.079 39.000 -0.494 0.000 0.991 250 F HN 0.313 nan 8.300 nan 0.000 0.474 251 D N -0.453 119.911 120.400 -0.059 0.000 2.172 251 D HA -0.224 4.415 4.640 -0.002 0.000 0.196 251 D C 2.299 178.521 176.300 -0.129 0.000 0.999 251 D CA 1.562 55.498 54.000 -0.107 0.000 0.856 251 D CB -0.405 40.389 40.800 -0.009 0.000 0.934 251 D HN 0.376 nan 8.370 nan 0.000 0.453 252 S N -0.983 114.692 115.700 -0.041 0.000 2.329 252 S HA -0.059 4.410 4.470 -0.002 0.000 0.215 252 S C 2.140 176.771 174.600 0.052 0.000 1.031 252 S CA 0.706 58.928 58.200 0.036 0.000 0.985 252 S CB -0.257 63.012 63.200 0.115 0.000 0.917 252 S HN 0.196 nan 8.310 nan 0.000 0.441 253 I N 1.888 122.505 120.570 0.079 0.000 2.127 253 I HA -0.183 3.986 4.170 -0.002 0.000 0.241 253 I C 2.905 179.003 176.117 -0.031 0.000 1.075 253 I CA 1.283 62.675 61.300 0.154 0.000 1.334 253 I CB -1.844 36.282 38.000 0.210 0.000 1.040 253 I HN 0.536 nan 8.210 nan 0.000 0.405 254 C N 2.264 121.278 119.300 -0.476 0.000 2.367 254 C HA -0.229 4.230 4.460 -0.002 0.000 0.276 254 C C 2.471 177.338 174.990 -0.205 0.000 1.195 254 C CA 1.464 60.145 59.018 -0.563 0.000 1.756 254 C CB -1.344 25.663 27.740 -1.221 0.000 2.046 254 C HN 0.520 nan 8.230 nan 0.000 0.453 255 N N 1.415 120.013 118.700 -0.171 0.000 2.515 255 N HA -0.016 4.723 4.740 -0.002 0.000 0.191 255 N C 0.057 175.566 175.510 -0.001 0.000 1.182 255 N CA 0.208 53.218 53.050 -0.066 0.000 0.879 255 N CB -0.686 37.763 38.487 -0.062 0.000 0.984 255 N HN 0.635 nan 8.380 nan 0.000 0.453 256 N N 2.021 120.753 118.700 0.053 0.000 2.497 256 N HA -0.029 4.710 4.740 -0.002 0.000 0.268 256 N C 0.988 176.503 175.510 0.009 0.000 1.171 256 N CA 0.234 53.323 53.050 0.065 0.000 0.948 256 N CB 0.975 39.536 38.487 0.122 0.000 1.069 256 N HN -0.012 nan 8.380 nan 0.000 0.460 257 K N 2.866 123.252 120.400 -0.023 0.000 2.152 257 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 257 K C 1.189 177.711 176.600 -0.130 0.000 1.048 257 K CA 1.194 57.434 56.287 -0.077 0.000 0.933 257 K CB -0.075 32.355 32.500 -0.116 0.000 0.721 257 K HN 0.623 nan 8.250 nan 0.000 0.447 258 W N -0.285 120.781 121.300 -0.390 0.000 2.387 258 W HA -0.139 4.520 4.660 -0.002 0.000 0.272 258 W C 0.779 177.028 176.519 -0.450 0.000 1.224 258 W CA 0.539 57.561 57.345 -0.538 0.000 1.210 258 W CB 0.064 28.964 29.460 -0.933 0.000 1.125 258 W HN 0.022 nan 8.180 nan 0.000 0.572 259 F N -1.099 118.911 119.950 0.099 0.000 2.684 259 F HA 0.216 4.742 4.527 -0.002 0.000 0.298 259 F C 1.730 177.526 175.800 -0.008 0.000 1.120 259 F CA -0.386 57.615 58.000 0.002 0.000 1.332 259 F CB -1.146 37.803 39.000 -0.085 0.000 0.986 259 F HN -0.348 nan 8.300 nan 0.000 0.524 260 T N -0.488 114.140 114.554 0.124 0.000 2.720 260 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 260 T C 0.820 175.559 174.700 0.065 0.000 1.037 260 T CA 1.698 63.835 62.100 0.061 0.000 1.144 260 T CB -0.123 68.750 68.868 0.008 0.000 0.864 260 T HN 0.171 nan 8.240 nan 0.000 0.444 261 D N 1.577 122.024 120.400 0.077 0.000 3.035 261 D HA 0.237 4.876 4.640 -0.002 0.000 0.290 261 D C -0.454 175.896 176.300 0.082 0.000 1.360 261 D CA 0.041 54.080 54.000 0.064 0.000 0.862 261 D CB 0.593 41.417 40.800 0.040 0.000 1.078 261 D HN 0.209 nan 8.370 nan 0.000 0.487 262 T N 0.044 114.660 114.554 0.104 0.000 2.863 262 T HA 0.248 4.597 4.350 -0.002 0.000 0.285 262 T C 0.315 175.068 174.700 0.088 0.000 1.009 262 T CA -0.502 61.650 62.100 0.086 0.000 0.989 262 T CB 1.975 70.895 68.868 0.087 0.000 1.004 262 T HN -0.205 nan 8.240 nan 0.000 0.455 263 S N 2.824 118.578 115.700 0.091 0.000 2.423 263 S HA 0.235 4.704 4.470 -0.002 0.000 0.302 263 S C 0.416 175.124 174.600 0.180 0.000 1.143 263 S CA -0.410 57.898 58.200 0.181 0.000 1.080 263 S CB -0.662 62.584 63.200 0.076 0.000 1.081 263 S HN 0.462 nan 8.310 nan 0.000 0.522 264 I N 4.926 125.624 120.570 0.214 0.000 2.294 264 I HA 0.217 4.386 4.170 -0.002 0.000 0.295 264 I C -0.011 176.299 176.117 0.322 0.000 1.098 264 I CA -0.106 61.298 61.300 0.173 0.000 1.277 264 I CB 0.101 38.153 38.000 0.088 0.000 1.434 264 I HN 0.437 nan 8.210 nan 0.000 0.498 265 I N 6.726 127.480 120.570 0.306 0.000 2.440 265 I HA 0.231 4.400 4.170 -0.002 0.000 0.294 265 I C -0.345 175.979 176.117 0.346 0.000 0.995 265 I CA -0.627 60.904 61.300 0.385 0.000 1.306 265 I CB 1.539 39.718 38.000 0.298 0.000 1.407 265 I HN 0.373 nan 8.210 nan 0.000 0.501 266 L N 7.043 128.485 121.223 0.364 0.000 2.319 266 L HA 0.487 4.826 4.340 -0.002 0.000 0.281 266 L C -1.284 175.785 176.870 0.331 0.000 1.005 266 L CA -0.034 54.943 54.840 0.227 0.000 0.828 266 L CB 0.745 42.762 42.059 -0.070 0.000 1.227 266 L HN 0.231 nan 8.230 nan 0.000 0.415 267 F N 6.172 126.106 119.950 -0.026 0.000 2.334 267 F HA 0.361 4.887 4.527 -0.002 0.000 0.365 267 F C 0.160 175.818 175.800 -0.236 0.000 1.124 267 F CA -0.860 57.088 58.000 -0.088 0.000 1.166 267 F CB 0.538 39.507 39.000 -0.051 0.000 1.355 267 F HN 0.294 nan 8.300 nan 0.000 0.532 268 L N 4.094 125.124 121.223 -0.323 0.000 2.505 268 L HA 0.076 4.415 4.340 -0.002 0.000 0.279 268 L C 0.578 177.272 176.870 -0.292 0.000 1.211 268 L CA -0.101 54.434 54.840 -0.507 0.000 1.059 268 L CB -0.606 40.842 42.059 -1.017 0.000 1.340 268 L HN 0.453 nan 8.230 nan 0.000 0.447 269 N N 2.993 121.607 118.700 -0.143 0.000 2.413 269 N HA 0.205 4.944 4.740 -0.002 0.000 0.266 269 N C 0.262 175.766 175.510 -0.009 0.000 1.238 269 N CA -0.365 52.661 53.050 -0.040 0.000 0.972 269 N CB 0.645 39.145 38.487 0.021 0.000 1.210 269 N HN 0.247 nan 8.380 nan 0.000 0.547 270 K N -0.745 119.679 120.400 0.040 0.000 3.160 270 K HA -0.213 4.106 4.320 -0.002 0.000 0.280 270 K C 0.587 177.293 176.600 0.176 0.000 1.154 270 K CA 0.936 57.276 56.287 0.088 0.000 0.822 270 K CB -1.702 30.851 32.500 0.088 0.000 1.239 270 K HN 0.843 nan 8.250 nan 0.000 0.489 271 K N 0.460 120.979 120.400 0.198 0.000 2.209 271 K HA -0.172 4.147 4.320 -0.002 0.000 0.204 271 K C 1.343 178.176 176.600 0.389 0.000 1.048 271 K CA 1.848 58.371 56.287 0.393 0.000 0.940 271 K CB -0.073 32.696 32.500 0.448 0.000 0.729 271 K HN 0.288 nan 8.250 nan 0.000 0.451 272 D N 2.319 122.842 120.400 0.205 0.000 2.084 272 D HA -0.215 4.424 4.640 -0.002 0.000 0.194 272 D C 2.137 178.539 176.300 0.170 0.000 0.990 272 D CA 1.177 55.258 54.000 0.134 0.000 0.826 272 D CB -0.621 40.221 40.800 0.070 0.000 0.971 272 D HN 0.327 nan 8.370 nan 0.000 0.453 273 L N -0.858 120.476 121.223 0.185 0.000 2.056 273 L HA -0.076 4.263 4.340 -0.002 0.000 0.207 273 L C 2.676 179.709 176.870 0.271 0.000 1.078 273 L CA 0.960 55.912 54.840 0.187 0.000 0.749 273 L CB -0.574 41.580 42.059 0.158 0.000 0.901 273 L HN -0.071 nan 8.230 nan 0.000 0.433 274 F N 1.050 121.110 119.950 0.183 0.000 2.216 274 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 274 F C 2.468 178.412 175.800 0.240 0.000 1.085 274 F CA 1.737 59.870 58.000 0.222 0.000 1.326 274 F CB -0.115 38.997 39.000 0.186 0.000 1.027 274 F HN 0.103 nan 8.300 nan 0.000 0.497 275 E N 0.273 120.666 120.200 0.322 0.000 2.072 275 E HA -0.238 4.111 4.350 -0.002 0.000 0.191 275 E C 2.184 178.805 176.600 0.037 0.000 0.985 275 E CA 1.431 57.966 56.400 0.224 0.000 0.801 275 E CB -0.217 29.574 29.700 0.151 0.000 0.750 275 E HN 0.735 nan 8.360 nan 0.000 0.452 276 E N 0.736 120.970 120.200 0.056 0.000 2.072 276 E HA -0.231 4.118 4.350 -0.002 0.000 0.191 276 E C 2.141 178.751 176.600 0.016 0.000 0.985 276 E CA 0.946 57.367 56.400 0.036 0.000 0.801 276 E CB -0.306 29.431 29.700 0.062 0.000 0.750 276 E HN 0.056 nan 8.360 nan 0.000 0.452 277 K N 0.654 121.074 120.400 0.033 0.000 2.097 277 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 277 K C 2.061 178.674 176.600 0.022 0.000 1.049 277 K CA 1.159 57.481 56.287 0.058 0.000 0.933 277 K CB -0.128 32.472 32.500 0.168 0.000 0.717 277 K HN 0.167 nan 8.250 nan 0.000 0.442 278 I N 1.467 121.923 120.570 -0.191 0.000 3.001 278 I HA -0.141 4.028 4.170 -0.002 0.000 0.268 278 I C 1.359 177.405 176.117 -0.118 0.000 1.267 278 I CA 1.111 62.235 61.300 -0.294 0.000 1.472 278 I CB 0.066 37.608 38.000 -0.765 0.000 1.089 278 I HN 0.087 nan 8.210 nan 0.000 0.468 279 K N 0.051 120.413 120.400 -0.063 0.000 2.062 279 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 279 K C 1.881 178.481 176.600 -0.001 0.000 1.051 279 K CA 0.945 57.218 56.287 -0.024 0.000 0.941 279 K CB -0.020 32.475 32.500 -0.009 0.000 0.719 279 K HN 0.171 nan 8.250 nan 0.000 0.440 280 K N 0.463 120.870 120.400 0.012 0.000 2.108 280 K HA 0.069 4.388 4.320 -0.002 0.000 0.204 280 K C 1.084 177.711 176.600 0.046 0.000 1.036 280 K CA 0.380 56.682 56.287 0.024 0.000 0.965 280 K CB -0.168 32.342 32.500 0.017 0.000 0.804 280 K HN -0.122 nan 8.250 nan 0.000 0.454 281 S N 3.702 119.451 115.700 0.083 0.000 2.411 281 S HA 0.232 4.701 4.470 -0.002 0.000 0.294 281 S C -2.491 172.255 174.600 0.244 0.000 1.115 281 S CA -1.775 56.508 58.200 0.138 0.000 1.071 281 S CB 0.655 63.911 63.200 0.095 0.000 0.967 281 S HN -0.042 nan 8.310 nan 0.000 0.488 282 P HA -0.014 nan 4.420 nan 0.000 0.267 282 P C 0.596 178.062 177.300 0.278 0.000 1.200 282 P CA -0.296 62.909 63.100 0.174 0.000 0.772 282 P CB 0.646 32.427 31.700 0.135 0.000 0.855 283 L N 3.273 124.575 121.223 0.132 0.000 2.554 283 L HA -0.033 4.306 4.340 -0.002 0.000 0.226 283 L C 2.054 179.069 176.870 0.242 0.000 1.137 283 L CA 1.584 56.480 54.840 0.094 0.000 0.863 283 L CB -1.030 40.874 42.059 -0.258 0.000 0.985 283 L HN 0.410 nan 8.230 nan 0.000 0.451 284 T N -3.462 111.236 114.554 0.240 0.000 2.995 284 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 284 T C 1.924 176.751 174.700 0.211 0.000 1.091 284 T CA 1.083 63.329 62.100 0.244 0.000 1.128 284 T CB -0.589 68.395 68.868 0.194 0.000 0.891 284 T HN 0.338 nan 8.240 nan 0.000 0.492 285 I N 0.778 121.473 120.570 0.208 0.000 2.185 285 I HA -0.248 3.921 4.170 -0.002 0.000 0.246 285 I C 2.915 179.129 176.117 0.162 0.000 1.088 285 I CA 1.432 62.829 61.300 0.162 0.000 1.347 285 I CB -0.469 37.619 38.000 0.146 0.000 1.041 285 I HN 0.483 nan 8.210 nan 0.000 0.415 286 C N -0.331 119.089 119.300 0.200 0.000 2.538 286 C HA -0.016 4.443 4.460 -0.002 0.000 0.281 286 C C 0.959 175.940 174.990 -0.016 0.000 1.320 286 C CA -0.155 58.894 59.018 0.051 0.000 1.714 286 C CB -0.538 27.116 27.740 -0.143 0.000 2.095 286 C HN 0.317 nan 8.230 nan 0.000 0.497 287 Y N 1.366 121.822 120.300 0.261 0.000 2.478 287 Y HA 0.369 4.918 4.550 -0.002 0.000 0.329 287 Y C -1.721 174.313 175.900 0.223 0.000 0.967 287 Y CA -2.241 56.029 58.100 0.282 0.000 1.255 287 Y CB 0.513 39.191 38.460 0.363 0.000 1.103 287 Y HN 0.218 nan 8.280 nan 0.000 0.497 288 P HA -0.150 nan 4.420 nan 0.000 0.216 288 P C 1.093 178.507 177.300 0.190 0.000 1.153 288 P CA 1.384 64.601 63.100 0.194 0.000 0.848 288 P CB 0.513 32.294 31.700 0.135 0.000 0.787 289 E N -1.890 118.446 120.200 0.227 0.000 2.478 289 E HA -0.088 4.261 4.350 -0.002 0.000 0.198 289 E C 0.193 176.875 176.600 0.137 0.000 1.046 289 E CA 0.070 56.577 56.400 0.178 0.000 0.870 289 E CB -1.159 28.661 29.700 0.200 0.000 0.818 289 E HN 0.359 nan 8.360 nan 0.000 0.527 290 Y N 0.744 121.029 120.300 -0.024 0.000 2.605 290 Y HA 0.164 4.712 4.550 -0.002 0.000 0.336 290 Y C 1.066 176.848 175.900 -0.196 0.000 1.111 290 Y CA -0.222 57.684 58.100 -0.322 0.000 1.422 290 Y CB 0.552 38.734 38.460 -0.462 0.000 1.193 290 Y HN -0.062 nan 8.280 nan 0.000 0.526 291 A N 4.925 127.379 122.820 -0.611 0.000 2.267 291 A HA 0.313 4.632 4.320 -0.002 0.000 0.213 291 A C 1.407 178.576 177.584 -0.691 0.000 1.192 291 A CA 0.437 52.185 52.037 -0.482 0.000 0.851 291 A CB -0.691 18.154 19.000 -0.259 0.000 0.881 291 A HN 0.898 nan 8.150 nan 0.000 0.494 292 G N 0.117 108.074 108.800 -1.404 0.000 2.525 292 G HA2 0.377 4.336 3.960 -0.002 0.000 0.276 292 G HA3 0.377 4.336 3.960 -0.002 0.000 0.276 292 G C 0.538 175.117 174.900 -0.536 0.000 1.388 292 G CA 0.485 45.000 45.100 -0.974 0.000 1.050 292 G HN 0.751 nan 8.290 nan 0.000 0.520 293 S N -1.556 114.071 115.700 -0.122 0.000 2.758 293 S HA 0.357 4.826 4.470 -0.002 0.000 0.292 293 S C 0.113 174.816 174.600 0.172 0.000 1.131 293 S CA -0.898 57.317 58.200 0.025 0.000 0.997 293 S CB 1.539 64.743 63.200 0.007 0.000 1.111 293 S HN 0.423 nan 8.310 nan 0.000 0.552 294 N N 1.806 120.559 118.700 0.090 0.000 2.671 294 N HA 0.197 4.936 4.740 -0.002 0.000 0.303 294 N C -0.535 174.973 175.510 -0.003 0.000 1.351 294 N CA -0.070 53.003 53.050 0.040 0.000 0.991 294 N CB 0.607 39.103 38.487 0.014 0.000 1.307 294 N HN 0.813 nan 8.380 nan 0.000 0.512 295 T N -2.693 111.881 114.554 0.033 0.000 2.909 295 T HA 0.125 4.474 4.350 -0.002 0.000 0.286 295 T C 1.338 176.074 174.700 0.060 0.000 1.002 295 T CA -0.695 61.432 62.100 0.046 0.000 1.074 295 T CB 1.617 70.521 68.868 0.060 0.000 0.984 295 T HN 0.239 nan 8.240 nan 0.000 0.495 296 Y N 2.483 122.762 120.300 -0.036 0.000 2.040 296 Y HA -0.298 4.251 4.550 -0.002 0.000 0.275 296 Y C 2.178 178.139 175.900 0.102 0.000 1.171 296 Y CA 2.351 60.460 58.100 0.015 0.000 1.123 296 Y CB -0.451 38.021 38.460 0.019 0.000 0.963 296 Y HN 0.799 nan 8.280 nan 0.000 0.493 297 E N 0.234 120.552 120.200 0.196 0.000 2.085 297 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 297 E C 2.234 178.829 176.600 -0.008 0.000 0.994 297 E CA 1.733 58.170 56.400 0.062 0.000 0.801 297 E CB -0.319 29.452 29.700 0.118 0.000 0.743 297 E HN 0.707 nan 8.360 nan 0.000 0.453 298 E N -0.111 120.120 120.200 0.050 0.000 2.072 298 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 298 E C 1.963 178.643 176.600 0.134 0.000 0.982 298 E CA 0.796 57.253 56.400 0.095 0.000 0.803 298 E CB -0.045 29.726 29.700 0.118 0.000 0.755 298 E HN 0.248 nan 8.360 nan 0.000 0.453 299 A N 1.466 124.336 122.820 0.084 0.000 1.841 299 A HA -0.080 4.239 4.320 -0.002 0.000 0.214 299 A C 2.461 180.066 177.584 0.035 0.000 1.195 299 A CA 1.758 53.796 52.037 0.002 0.000 0.611 299 A CB -1.015 17.976 19.000 -0.016 0.000 0.835 299 A HN 0.384 nan 8.150 nan 0.000 0.443 300 A N -0.178 122.658 122.820 0.027 0.000 1.971 300 A HA -0.023 4.296 4.320 -0.002 0.000 0.222 300 A C 2.444 180.048 177.584 0.034 0.000 1.182 300 A CA 2.650 54.622 52.037 -0.109 0.000 0.649 300 A CB -0.996 17.814 19.000 -0.318 0.000 0.818 300 A HN 1.183 nan 8.150 nan 0.000 0.458 301 A N -2.257 120.572 122.820 0.016 0.000 1.970 301 A HA 0.049 4.368 4.320 -0.002 0.000 0.216 301 A C 2.085 179.709 177.584 0.066 0.000 1.170 301 A CA 1.416 53.489 52.037 0.061 0.000 0.645 301 A CB -0.649 18.369 19.000 0.031 0.000 0.816 301 A HN 0.670 nan 8.150 nan 0.000 0.447 302 Y N 0.716 120.979 120.300 -0.060 0.000 2.145 302 Y HA -0.195 4.354 4.550 -0.002 0.000 0.286 302 Y C 1.995 177.766 175.900 -0.215 0.000 1.145 302 Y CA 1.745 59.771 58.100 -0.123 0.000 1.148 302 Y CB -0.322 38.008 38.460 -0.217 0.000 0.981 302 Y HN 0.270 nan 8.280 nan 0.000 0.507 303 I N 0.302 120.763 120.570 -0.182 0.000 2.118 303 I HA -0.426 3.743 4.170 -0.002 0.000 0.241 303 I C 2.654 178.746 176.117 -0.043 0.000 1.070 303 I CA 2.082 63.300 61.300 -0.136 0.000 1.327 303 I CB -0.698 37.238 38.000 -0.107 0.000 1.034 303 I HN 0.328 nan 8.210 nan 0.000 0.405 304 Q N 0.279 120.034 119.800 -0.075 0.000 2.133 304 Q HA -0.325 4.014 4.340 -0.002 0.000 0.208 304 Q C 2.493 178.465 176.000 -0.047 0.000 0.991 304 Q CA 2.542 58.300 55.803 -0.074 0.000 0.867 304 Q CB -0.385 28.393 28.738 0.067 0.000 0.911 304 Q HN 0.678 nan 8.270 nan 0.000 0.417 305 C N 0.436 119.673 119.300 -0.104 0.000 2.446 305 C HA -0.089 4.370 4.460 -0.002 0.000 0.277 305 C C 2.675 177.564 174.990 -0.168 0.000 1.275 305 C CA 0.933 59.871 59.018 -0.134 0.000 1.727 305 C CB -0.740 26.894 27.740 -0.176 0.000 2.010 305 C HN 0.607 nan 8.230 nan 0.000 0.486 306 Q N 0.147 119.771 119.800 -0.293 0.000 2.045 306 Q HA -0.172 4.167 4.340 -0.002 0.000 0.206 306 Q C 1.946 177.867 176.000 -0.131 0.000 0.991 306 Q CA 1.952 57.594 55.803 -0.268 0.000 0.851 306 Q CB -0.949 27.578 28.738 -0.350 0.000 0.911 306 Q HN 0.772 nan 8.270 nan 0.000 0.418 307 F N 1.284 121.133 119.950 -0.169 0.000 2.134 307 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 307 F C 2.348 178.093 175.800 -0.091 0.000 1.097 307 F CA 1.260 59.146 58.000 -0.190 0.000 1.264 307 F CB -0.216 38.519 39.000 -0.441 0.000 1.001 307 F HN 0.183 nan 8.300 nan 0.000 0.479 308 E N -0.160 120.087 120.200 0.077 0.000 2.107 308 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 308 E C 1.609 178.255 176.600 0.077 0.000 0.982 308 E CA 1.093 57.543 56.400 0.083 0.000 0.809 308 E CB -0.220 29.489 29.700 0.015 0.000 0.756 308 E HN 0.336 nan 8.360 nan 0.000 0.459 309 D N 0.916 121.331 120.400 0.024 0.000 2.265 309 D HA -0.154 4.485 4.640 -0.002 0.000 0.208 309 D C 1.852 178.171 176.300 0.032 0.000 0.977 309 D CA 0.717 54.723 54.000 0.010 0.000 0.871 309 D CB -0.122 40.664 40.800 -0.023 0.000 0.925 309 D HN 0.216 nan 8.370 nan 0.000 0.485 310 L N 0.179 121.445 121.223 0.072 0.000 2.191 310 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 310 L C 1.042 177.938 176.870 0.044 0.000 1.103 310 L CA 0.148 55.032 54.840 0.073 0.000 0.769 310 L CB -0.565 41.583 42.059 0.149 0.000 0.908 310 L HN -0.058 nan 8.230 nan 0.000 0.438 311 N N 1.336 120.078 118.700 0.070 0.000 2.434 311 N HA -0.064 4.675 4.740 -0.002 0.000 0.268 311 N C 0.531 176.041 175.510 -0.001 0.000 1.256 311 N CA 0.628 53.688 53.050 0.017 0.000 0.914 311 N CB 0.633 39.141 38.487 0.035 0.000 1.088 311 N HN 0.086 nan 8.380 nan 0.000 0.478 312 K N 2.579 122.968 120.400 -0.017 0.000 2.444 312 K HA 0.152 4.471 4.320 -0.002 0.000 0.193 312 K C -0.023 176.569 176.600 -0.013 0.000 1.024 312 K CA 0.407 56.686 56.287 -0.013 0.000 1.077 312 K CB 0.451 32.941 32.500 -0.016 0.000 0.833 312 K HN 0.399 nan 8.250 nan 0.000 0.517 313 R N 0.410 120.900 120.500 -0.016 0.000 2.653 313 R HA 0.177 4.516 4.340 -0.002 0.000 0.269 313 R C 0.100 176.390 176.300 -0.017 0.000 1.603 313 R CA -0.149 55.942 56.100 -0.015 0.000 1.671 313 R CB 0.604 30.895 30.300 -0.015 0.000 1.300 313 R HN -0.045 nan 8.270 nan 0.000 0.668 314 K N 0.227 120.619 120.400 -0.014 0.000 2.211 314 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 314 K C 0.688 177.275 176.600 -0.021 0.000 1.050 314 K CA 1.046 57.322 56.287 -0.018 0.000 0.945 314 K CB 0.267 32.760 32.500 -0.013 0.000 0.732 314 K HN 0.256 nan 8.250 nan 0.000 0.451 315 D N -0.119 120.272 120.400 -0.015 0.000 2.178 315 D HA -0.086 4.553 4.640 -0.002 0.000 0.202 315 D C 1.520 177.812 176.300 -0.014 0.000 0.974 315 D CA 1.283 55.275 54.000 -0.013 0.000 0.841 315 D CB 0.007 40.801 40.800 -0.009 0.000 0.953 315 D HN 0.148 nan 8.370 nan 0.000 0.478 316 T N -0.662 113.883 114.554 -0.015 0.000 3.042 316 T HA 0.044 4.393 4.350 -0.002 0.000 0.245 316 T C 0.940 175.631 174.700 -0.015 0.000 1.029 316 T CA 0.050 62.142 62.100 -0.012 0.000 1.120 316 T CB 0.761 69.624 68.868 -0.009 0.000 0.917 316 T HN -0.126 nan 8.240 nan 0.000 0.467 317 K N 2.358 122.744 120.400 -0.023 0.000 2.206 317 K HA 0.378 4.697 4.320 -0.002 0.000 0.264 317 K C -1.060 175.496 176.600 -0.073 0.000 0.967 317 K CA -0.474 55.794 56.287 -0.032 0.000 0.844 317 K CB 1.201 33.688 32.500 -0.022 0.000 1.099 317 K HN 0.022 nan 8.250 nan 0.000 0.441 318 E N 5.251 125.369 120.200 -0.136 0.000 2.191 318 E HA 0.282 4.631 4.350 -0.002 0.000 0.263 318 E C -0.792 175.515 176.600 -0.489 0.000 0.881 318 E CA -0.694 55.526 56.400 -0.299 0.000 0.757 318 E CB 0.931 30.407 29.700 -0.374 0.000 1.147 318 E HN 0.613 nan 8.360 nan 0.000 0.414 319 I N 3.918 124.295 120.570 -0.322 0.000 2.472 319 I HA 0.087 4.256 4.170 -0.002 0.000 0.290 319 I C -0.628 175.276 176.117 -0.355 0.000 1.016 319 I CA -0.442 60.744 61.300 -0.189 0.000 1.348 319 I CB 0.543 38.572 38.000 0.048 0.000 1.417 319 I HN 0.527 nan 8.210 nan 0.000 0.521 320 Y N 3.812 124.180 120.300 0.114 0.000 2.960 320 Y HA 0.249 4.798 4.550 -0.002 0.000 0.343 320 Y C 0.604 176.575 175.900 0.119 0.000 1.106 320 Y CA -0.797 57.364 58.100 0.102 0.000 1.221 320 Y CB 0.137 38.709 38.460 0.186 0.000 1.232 320 Y HN 0.465 nan 8.280 nan 0.000 0.577 321 T N 2.876 117.466 114.554 0.059 0.000 2.926 321 T HA 0.185 4.534 4.350 -0.002 0.000 0.307 321 T C -0.215 174.369 174.700 -0.192 0.000 1.059 321 T CA 0.027 62.112 62.100 -0.026 0.000 1.122 321 T CB 0.404 69.208 68.868 -0.107 0.000 0.972 321 T HN 0.510 nan 8.240 nan 0.000 0.545 322 H N -0.039 118.999 119.070 -0.052 0.000 3.037 322 H HA 0.299 4.854 4.556 -0.002 0.000 0.355 322 H C -1.426 173.749 175.328 -0.255 0.000 1.263 322 H CA -0.804 55.227 56.048 -0.028 0.000 1.129 322 H CB 1.395 31.073 29.762 -0.141 0.000 1.861 322 H HN 0.465 nan 8.280 nan 0.000 0.546 323 F N 1.986 121.935 119.950 -0.001 0.000 2.359 323 F HA 0.186 4.712 4.527 -0.002 0.000 0.370 323 F C 0.764 176.526 175.800 -0.063 0.000 1.077 323 F CA -0.551 57.428 58.000 -0.036 0.000 1.136 323 F CB 1.098 40.114 39.000 0.026 0.000 1.387 323 F HN 0.322 nan 8.300 nan 0.000 0.468 324 T N -1.685 112.817 114.554 -0.086 0.000 2.927 324 T HA 0.463 4.812 4.350 -0.002 0.000 0.281 324 T C -0.470 174.223 174.700 -0.013 0.000 0.998 324 T CA -0.879 61.148 62.100 -0.122 0.000 1.019 324 T CB 1.839 70.491 68.868 -0.359 0.000 1.061 324 T HN 0.588 nan 8.240 nan 0.000 0.518 325 C N 1.932 121.227 119.300 -0.009 0.000 2.653 325 C HA 0.776 5.235 4.460 -0.002 0.000 0.291 325 C C 1.637 176.617 174.990 -0.018 0.000 1.064 325 C CA -0.184 58.839 59.018 0.008 0.000 1.469 325 C CB -1.086 26.665 27.740 0.019 0.000 1.861 325 C HN 1.120 nan 8.230 nan 0.000 0.434 326 A N 3.522 126.334 122.820 -0.012 0.000 2.070 326 A HA -0.078 4.241 4.320 -0.002 0.000 0.220 326 A C 2.075 179.629 177.584 -0.051 0.000 1.159 326 A CA 2.377 54.405 52.037 -0.015 0.000 0.656 326 A CB -0.610 18.398 19.000 0.013 0.000 0.800 326 A HN 1.191 nan 8.150 nan 0.000 0.453 327 T N -2.492 112.023 114.554 -0.065 0.000 3.085 327 T HA 0.011 4.360 4.350 -0.002 0.000 0.263 327 T C 0.524 175.170 174.700 -0.089 0.000 1.127 327 T CA 0.532 62.571 62.100 -0.101 0.000 1.103 327 T CB -0.170 68.611 68.868 -0.145 0.000 0.921 327 T HN 0.363 nan 8.240 nan 0.000 0.510 328 D N 1.498 121.860 120.400 -0.063 0.000 2.347 328 D HA 0.198 4.837 4.640 -0.002 0.000 0.235 328 D C 0.705 176.973 176.300 -0.054 0.000 1.149 328 D CA -0.056 53.913 54.000 -0.052 0.000 0.850 328 D CB 1.647 42.425 40.800 -0.036 0.000 1.061 328 D HN 0.039 nan 8.370 nan 0.000 0.487 329 T N 3.553 118.071 114.554 -0.061 0.000 2.746 329 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 329 T C 1.820 176.490 174.700 -0.049 0.000 1.039 329 T CA 0.983 63.038 62.100 -0.074 0.000 1.142 329 T CB 0.282 69.101 68.868 -0.082 0.000 0.866 329 T HN 0.417 nan 8.240 nan 0.000 0.444 330 K N 1.185 121.569 120.400 -0.026 0.000 2.002 330 K HA -0.085 4.234 4.320 -0.002 0.000 0.209 330 K C 2.444 179.072 176.600 0.047 0.000 1.048 330 K CA 1.101 57.392 56.287 0.007 0.000 0.930 330 K CB -0.274 32.221 32.500 -0.008 0.000 0.714 330 K HN 0.270 nan 8.250 nan 0.000 0.438 331 N N 1.016 119.726 118.700 0.017 0.000 2.104 331 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 331 N C 1.739 177.300 175.510 0.085 0.000 1.024 331 N CA 1.388 54.465 53.050 0.045 0.000 0.853 331 N CB 0.093 38.581 38.487 0.001 0.000 1.008 331 N HN -0.050 nan 8.380 nan 0.000 0.424 332 V N 1.227 121.152 119.914 0.018 0.000 2.323 332 V HA -0.187 3.932 4.120 -0.002 0.000 0.244 332 V C 2.651 178.769 176.094 0.040 0.000 1.041 332 V CA 1.674 63.974 62.300 -0.000 0.000 1.025 332 V CB -0.750 31.035 31.823 -0.063 0.000 0.656 332 V HN 0.381 nan 8.190 nan 0.000 0.451 333 Q N -0.561 119.243 119.800 0.007 0.000 2.077 333 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 333 Q C 2.124 178.194 176.000 0.117 0.000 0.989 333 Q CA 2.517 58.326 55.803 0.009 0.000 0.853 333 Q CB -0.316 28.412 28.738 -0.017 0.000 0.907 333 Q HN 0.598 nan 8.270 nan 0.000 0.418 334 F N 0.167 120.133 119.950 0.028 0.000 2.043 334 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 334 F C 1.936 177.779 175.800 0.071 0.000 1.121 334 F CA 1.793 59.824 58.000 0.052 0.000 1.199 334 F CB -0.531 38.488 39.000 0.032 0.000 0.968 334 F HN -0.062 nan 8.300 nan 0.000 0.478 335 V N -0.100 119.896 119.914 0.137 0.000 2.594 335 V HA -0.290 3.829 4.120 -0.002 0.000 0.253 335 V C 2.153 178.230 176.094 -0.027 0.000 1.069 335 V CA 1.785 64.074 62.300 -0.018 0.000 1.082 335 V CB -1.080 30.680 31.823 -0.106 0.000 0.680 335 V HN 0.413 nan 8.190 nan 0.000 0.469 336 F N 1.336 121.244 119.950 -0.069 0.000 2.206 336 F HA -0.054 4.472 4.527 -0.002 0.000 0.298 336 F C 2.134 177.995 175.800 0.103 0.000 1.090 336 F CA 1.262 59.270 58.000 0.013 0.000 1.323 336 F CB -0.343 38.643 39.000 -0.023 0.000 1.028 336 F HN 0.225 nan 8.300 nan 0.000 0.492 337 D N 0.436 120.855 120.400 0.030 0.000 2.092 337 D HA -0.218 4.420 4.640 -0.002 0.000 0.193 337 D C 2.420 178.657 176.300 -0.105 0.000 0.994 337 D CA 1.658 55.684 54.000 0.044 0.000 0.828 337 D CB -0.913 39.894 40.800 0.010 0.000 0.963 337 D HN 0.312 nan 8.370 nan 0.000 0.450 338 A N 0.796 123.501 122.820 -0.193 0.000 1.917 338 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 338 A C 2.603 180.142 177.584 -0.075 0.000 1.182 338 A CA 1.760 53.725 52.037 -0.121 0.000 0.633 338 A CB -0.866 18.096 19.000 -0.064 0.000 0.819 338 A HN 0.172 nan 8.150 nan 0.000 0.448 339 V N 0.345 120.169 119.914 -0.150 0.000 2.270 339 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 339 V C 3.067 179.041 176.094 -0.199 0.000 1.043 339 V CA 2.524 64.732 62.300 -0.153 0.000 1.014 339 V CB -1.452 30.306 31.823 -0.108 0.000 0.645 339 V HN 0.863 nan 8.190 nan 0.000 0.447 340 T N -1.824 112.544 114.554 -0.311 0.000 2.720 340 T HA -0.262 4.087 4.350 -0.002 0.000 0.268 340 T C 1.559 176.179 174.700 -0.134 0.000 1.037 340 T CA 1.782 63.773 62.100 -0.182 0.000 1.144 340 T CB -0.578 68.223 68.868 -0.112 0.000 0.864 340 T HN 0.425 nan 8.240 nan 0.000 0.444 341 D N 1.381 121.705 120.400 -0.126 0.000 2.133 341 D HA -0.079 4.560 4.640 -0.002 0.000 0.195 341 D C 2.321 178.550 176.300 -0.118 0.000 0.997 341 D CA 1.316 55.256 54.000 -0.100 0.000 0.840 341 D CB -0.514 40.245 40.800 -0.069 0.000 0.947 341 D HN 0.453 nan 8.370 nan 0.000 0.452 342 V N 0.699 120.512 119.914 -0.167 0.000 2.548 342 V HA -0.147 3.972 4.120 -0.002 0.000 0.249 342 V C 2.472 178.417 176.094 -0.247 0.000 1.055 342 V CA 0.846 62.982 62.300 -0.274 0.000 1.065 342 V CB -0.341 31.164 31.823 -0.530 0.000 0.681 342 V HN 0.142 nan 8.190 nan 0.000 0.462 343 I N -0.266 120.196 120.570 -0.180 0.000 2.162 343 I HA -0.177 3.992 4.170 -0.002 0.000 0.238 343 I C 2.383 178.422 176.117 -0.130 0.000 1.076 343 I CA 1.642 62.863 61.300 -0.132 0.000 1.353 343 I CB -0.260 37.703 38.000 -0.061 0.000 1.063 343 I HN 0.267 nan 8.210 nan 0.000 0.408 344 I N 1.041 121.533 120.570 -0.129 0.000 2.286 344 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 344 I C 2.346 178.427 176.117 -0.061 0.000 1.115 344 I CA 1.796 63.028 61.300 -0.114 0.000 1.392 344 I CB -0.385 37.538 38.000 -0.129 0.000 1.065 344 I HN 0.069 nan 8.210 nan 0.000 0.418 345 K N 0.272 120.633 120.400 -0.065 0.000 2.009 345 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 345 K C 1.967 178.445 176.600 -0.203 0.000 1.049 345 K CA 1.731 57.958 56.287 -0.100 0.000 0.929 345 K CB -0.390 31.995 32.500 -0.191 0.000 0.714 345 K HN 0.365 nan 8.250 nan 0.000 0.440 346 N N 1.054 119.644 118.700 -0.182 0.000 2.166 346 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 346 N C 1.492 176.950 175.510 -0.088 0.000 1.019 346 N CA 0.983 53.950 53.050 -0.139 0.000 0.856 346 N CB -0.426 38.000 38.487 -0.101 0.000 0.993 346 N HN 0.199 nan 8.380 nan 0.000 0.426 347 N N 1.251 119.904 118.700 -0.079 0.000 2.025 347 N HA -0.064 4.675 4.740 -0.002 0.000 0.194 347 N C 1.997 177.489 175.510 -0.030 0.000 1.044 347 N CA 0.685 53.700 53.050 -0.059 0.000 0.851 347 N CB -0.620 37.816 38.487 -0.084 0.000 1.036 347 N HN 0.212 nan 8.380 nan 0.000 0.422 348 L N 1.402 122.624 121.223 -0.001 0.000 1.990 348 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 348 L C 2.256 179.173 176.870 0.079 0.000 1.072 348 L CA 1.399 56.281 54.840 0.071 0.000 0.755 348 L CB -0.434 41.743 42.059 0.196 0.000 0.889 348 L HN 0.183 nan 8.230 nan 0.000 0.432 349 K N -0.324 120.083 120.400 0.010 0.000 2.113 349 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 349 K C 1.690 178.289 176.600 -0.001 0.000 1.047 349 K CA 1.505 57.781 56.287 -0.020 0.000 0.928 349 K CB -0.280 32.121 32.500 -0.165 0.000 0.716 349 K HN 0.427 nan 8.250 nan 0.000 0.446 350 D N 0.627 121.020 120.400 -0.013 0.000 2.091 350 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 350 D C 1.922 178.224 176.300 0.002 0.000 0.980 350 D CA 0.898 54.893 54.000 -0.007 0.000 0.831 350 D CB -0.212 40.580 40.800 -0.013 0.000 0.987 350 D HN 0.161 nan 8.370 nan 0.000 0.460 351 C N 0.357 119.659 119.300 0.003 0.000 2.413 351 C HA 0.049 4.508 4.460 -0.002 0.000 0.292 351 C C 1.755 176.755 174.990 0.017 0.000 1.435 351 C CA 0.855 59.876 59.018 0.006 0.000 1.791 351 C CB -1.211 26.530 27.740 0.001 0.000 1.784 351 C HN 0.635 nan 8.230 nan 0.000 0.548 352 G N 0.191 109.010 108.800 0.032 0.000 2.176 352 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.252 352 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.252 352 G C 0.126 175.056 174.900 0.050 0.000 1.024 352 G CA 0.185 45.310 45.100 0.043 0.000 0.755 352 G HN 0.579 nan 8.290 nan 0.000 0.507 353 L N -0.666 120.596 121.223 0.064 0.000 3.209 353 L HA 0.497 4.836 4.340 -0.002 0.000 0.279 353 L C 0.749 177.670 176.870 0.085 0.000 1.301 353 L CA -0.847 54.020 54.840 0.045 0.000 1.004 353 L CB -0.033 42.035 42.059 0.016 0.000 1.402 353 L HN 0.198 nan 8.230 nan 0.000 0.577 354 F N 0.000 119.933 119.950 -0.028 0.000 2.286 354 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 354 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 354 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574