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 2qc8_1_E DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNET 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.497 175.510 -0.022 0.000 1.280 10 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 10 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 11 K N 1.323 121.698 120.400 -0.042 0.000 2.366 11 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 11 K C 1.679 178.264 176.600 -0.025 0.000 1.044 11 K CA 0.852 57.109 56.287 -0.049 0.000 0.973 11 K CB -0.056 32.383 32.500 -0.101 0.000 0.767 11 K HN 0.672 nan 8.250 nan 0.000 0.475 12 G N 1.937 110.726 108.800 -0.018 0.000 2.422 12 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 12 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 12 G C 1.616 176.528 174.900 0.019 0.000 1.146 12 G CA 0.405 45.502 45.100 -0.005 0.000 0.769 12 G HN 0.153 nan 8.290 nan 0.000 0.547 13 I N 0.419 121.014 120.570 0.040 0.000 2.163 13 I HA -0.121 4.049 4.170 -0.000 0.000 0.240 13 I C 2.631 178.858 176.117 0.183 0.000 1.081 13 I CA 1.485 62.845 61.300 0.101 0.000 1.353 13 I CB -0.213 37.855 38.000 0.113 0.000 1.054 13 I HN 0.087 nan 8.210 nan 0.000 0.407 14 K N 0.582 121.056 120.400 0.124 0.000 2.074 14 K HA -0.322 3.998 4.320 -0.000 0.000 0.209 14 K C 2.272 178.956 176.600 0.140 0.000 1.048 14 K CA 1.922 58.288 56.287 0.132 0.000 0.926 14 K CB -0.092 32.427 32.500 0.031 0.000 0.713 14 K HN 0.119 nan 8.250 nan 0.000 0.444 15 Q N 0.512 120.351 119.800 0.066 0.000 2.170 15 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 15 Q C 1.855 177.870 176.000 0.024 0.000 0.976 15 Q CA 1.390 57.213 55.803 0.033 0.000 0.858 15 Q CB -0.080 28.658 28.738 -0.001 0.000 0.907 15 Q HN 0.216 nan 8.270 nan 0.000 0.433 16 V N -0.097 119.820 119.914 0.006 0.000 2.287 16 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 16 V C 1.746 177.771 176.094 -0.114 0.000 1.053 16 V CA 2.040 64.288 62.300 -0.086 0.000 1.027 16 V CB -0.790 30.929 31.823 -0.172 0.000 0.646 16 V HN 0.383 nan 8.190 nan 0.000 0.447 17 Y N -1.177 119.119 120.300 -0.008 0.000 2.200 17 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 17 Y C 2.564 178.464 175.900 0.000 0.000 1.137 17 Y CA 1.277 59.375 58.100 -0.003 0.000 1.163 17 Y CB -0.368 38.091 38.460 -0.002 0.000 0.988 17 Y HN 0.144 nan 8.280 nan 0.000 0.518 18 M N -1.005 118.682 119.600 0.145 0.000 2.460 18 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 18 M C 1.853 178.178 176.300 0.042 0.000 1.071 18 M CA 1.035 56.385 55.300 0.083 0.000 1.096 18 M CB -1.101 31.535 32.600 0.059 0.000 1.408 18 M HN 0.084 nan 8.290 nan 0.000 0.463 19 S N 0.465 116.177 115.700 0.020 0.000 2.522 19 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 19 S C 0.931 175.531 174.600 0.001 0.000 0.986 19 S CA 0.032 58.232 58.200 -0.000 0.000 0.929 19 S CB -0.218 62.969 63.200 -0.021 0.000 0.769 19 S HN 0.394 nan 8.310 nan 0.000 0.529 20 L N 3.710 124.939 121.223 0.010 0.000 2.477 20 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 20 L C -2.052 174.832 176.870 0.023 0.000 1.157 20 L CA -1.605 53.242 54.840 0.011 0.000 0.889 20 L CB -0.257 41.819 42.059 0.028 0.000 1.158 20 L HN 0.019 nan 8.230 nan 0.000 0.473 21 P HA -0.077 nan 4.420 nan 0.000 0.261 21 P C 0.003 177.319 177.300 0.026 0.000 1.183 21 P CA -0.002 63.110 63.100 0.019 0.000 0.761 21 P CB 0.524 32.232 31.700 0.013 0.000 0.785 22 Q N 2.748 122.567 119.800 0.031 0.000 2.250 22 Q HA 0.183 4.523 4.340 -0.000 0.000 0.200 22 Q C 0.857 176.874 176.000 0.029 0.000 0.941 22 Q CA 0.679 56.503 55.803 0.035 0.000 0.872 22 Q CB -0.065 28.699 28.738 0.043 0.000 0.965 22 Q HN 0.565 nan 8.270 nan 0.000 0.480 23 G N 0.383 109.198 108.800 0.024 0.000 2.416 23 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.203 23 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.203 23 G C 0.043 174.955 174.900 0.019 0.000 1.227 23 G CA 0.004 45.116 45.100 0.019 0.000 1.041 23 G HN 0.146 nan 8.290 nan 0.000 0.546 24 E N 0.751 120.959 120.200 0.015 0.000 2.385 24 E HA 0.190 4.540 4.350 -0.000 0.000 0.194 24 E C 0.941 177.549 176.600 0.013 0.000 1.013 24 E CA 1.014 57.422 56.400 0.013 0.000 0.866 24 E CB 0.093 29.798 29.700 0.008 0.000 0.832 24 E HN 0.582 nan 8.360 nan 0.000 0.500 25 K N 0.901 121.310 120.400 0.015 0.000 2.237 25 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 25 K C -0.107 176.507 176.600 0.024 0.000 1.015 25 K CA -0.244 56.052 56.287 0.014 0.000 0.949 25 K CB 1.784 34.292 32.500 0.013 0.000 0.976 25 K HN 0.019 nan 8.250 nan 0.000 0.472 26 V N 2.444 122.372 119.914 0.023 0.000 2.680 26 V HA 0.213 4.333 4.120 -0.000 0.000 0.309 26 V C -0.329 175.792 176.094 0.045 0.000 1.052 26 V CA -0.920 61.402 62.300 0.037 0.000 0.908 26 V CB 1.983 33.826 31.823 0.034 0.000 1.001 26 V HN 0.639 nan 8.190 nan 0.000 0.431 27 Q N 2.314 122.155 119.800 0.068 0.000 2.257 27 Q HA 0.758 5.098 4.340 -0.000 0.000 0.255 27 Q C -0.454 175.619 176.000 0.120 0.000 0.920 27 Q CA -0.440 55.417 55.803 0.090 0.000 0.927 27 Q CB 2.062 30.864 28.738 0.106 0.000 1.229 27 Q HN 0.887 nan 8.270 nan 0.000 0.433 28 A N 3.302 126.213 122.820 0.151 0.000 2.311 28 A HA 0.527 4.847 4.320 -0.000 0.000 0.306 28 A C -0.903 176.893 177.584 0.352 0.000 1.189 28 A CA -0.628 51.545 52.037 0.226 0.000 0.791 28 A CB 0.686 19.843 19.000 0.261 0.000 1.172 28 A HN 0.837 nan 8.150 nan 0.000 0.481 29 M N 3.635 123.424 119.600 0.315 0.000 2.080 29 M HA 0.524 5.004 4.480 -0.000 0.000 0.350 29 M C -1.722 174.801 176.300 0.371 0.000 1.173 29 M CA -0.355 55.156 55.300 0.352 0.000 1.052 29 M CB 0.258 33.008 32.600 0.250 0.000 1.577 29 M HN 0.625 nan 8.290 nan 0.000 0.455 30 Y N 5.328 125.790 120.300 0.270 0.000 2.304 30 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 30 Y C -0.182 175.846 175.900 0.213 0.000 1.123 30 Y CA -0.478 57.790 58.100 0.281 0.000 1.218 30 Y CB 0.809 39.535 38.460 0.444 0.000 1.207 30 Y HN 0.567 nan 8.280 nan 0.000 0.495 31 I N 3.561 124.258 120.570 0.212 0.000 2.545 31 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 31 I C -1.163 175.048 176.117 0.157 0.000 1.040 31 I CA -0.705 60.551 61.300 -0.073 0.000 1.068 31 I CB 1.570 39.307 38.000 -0.438 0.000 1.251 31 I HN 0.747 nan 8.210 nan 0.000 0.424 32 W N 5.641 126.800 121.300 -0.235 0.000 3.075 32 W HA 0.772 5.432 4.660 -0.000 0.000 0.334 32 W C -2.060 174.289 176.519 -0.282 0.000 1.243 32 W CA -1.021 56.172 57.345 -0.253 0.000 1.170 32 W CB 0.410 29.701 29.460 -0.282 0.000 1.452 32 W HN 0.102 nan 8.180 nan 0.000 0.572 33 I N 3.492 123.968 120.570 -0.158 0.000 2.395 33 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 33 I C 0.401 176.474 176.117 -0.072 0.000 1.023 33 I CA -0.297 60.834 61.300 -0.283 0.000 1.350 33 I CB 0.563 38.306 38.000 -0.427 0.000 1.409 33 I HN 0.539 nan 8.210 nan 0.000 0.507 34 D N 4.243 124.577 120.400 -0.109 0.000 2.507 34 D HA 0.168 4.808 4.640 -0.000 0.000 0.280 34 D C 1.314 177.649 176.300 0.058 0.000 1.219 34 D CA -0.548 53.456 54.000 0.007 0.000 1.085 34 D CB 0.313 41.067 40.800 -0.076 0.000 1.134 34 D HN 0.535 nan 8.370 nan 0.000 0.583 35 G N -1.904 106.948 108.800 0.087 0.000 2.559 35 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 35 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 35 G C 1.317 176.250 174.900 0.054 0.000 1.126 35 G CA 1.297 46.444 45.100 0.079 0.000 0.778 35 G HN 0.688 nan 8.290 nan 0.000 0.543 36 T N -3.093 111.486 114.554 0.041 0.000 3.067 36 T HA 0.314 4.664 4.350 -0.000 0.000 0.261 36 T C 2.123 176.861 174.700 0.064 0.000 1.110 36 T CA 1.037 63.164 62.100 0.045 0.000 1.113 36 T CB -0.075 68.814 68.868 0.034 0.000 0.917 36 T HN 1.217 nan 8.240 nan 0.000 0.499 37 G N 0.913 109.749 108.800 0.061 0.000 2.184 37 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 37 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 37 G C 0.702 175.705 174.900 0.171 0.000 0.975 37 G CA 0.625 45.782 45.100 0.094 0.000 0.642 37 G HN 0.593 nan 8.290 nan 0.000 0.536 38 E N -0.610 119.681 120.200 0.152 0.000 2.399 38 E HA 0.258 4.608 4.350 -0.000 0.000 0.206 38 E C 1.566 178.286 176.600 0.201 0.000 0.812 38 E CA 0.191 56.743 56.400 0.253 0.000 1.138 38 E CB 0.541 30.353 29.700 0.187 0.000 1.140 38 E HN 0.434 nan 8.360 nan 0.000 0.536 39 G N 1.640 110.472 108.800 0.052 0.000 2.390 39 G HA2 0.462 4.422 3.960 -0.000 0.000 0.270 39 G HA3 0.462 4.422 3.960 -0.000 0.000 0.270 39 G C -0.516 174.320 174.900 -0.106 0.000 1.211 39 G CA -0.337 44.743 45.100 -0.032 0.000 0.842 39 G HN -0.061 nan 8.290 nan 0.000 0.519 40 L N 2.167 123.332 121.223 -0.097 0.000 2.322 40 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 40 L C 0.263 176.933 176.870 -0.333 0.000 1.036 40 L CA -0.966 53.774 54.840 -0.166 0.000 0.807 40 L CB 1.530 43.670 42.059 0.134 0.000 1.226 40 L HN 0.353 nan 8.230 nan 0.000 0.433 41 R N 1.588 121.651 120.500 -0.728 0.000 2.807 41 R HA 0.758 5.098 4.340 -0.000 0.000 0.276 41 R C -1.067 174.543 176.300 -1.150 0.000 0.979 41 R CA -0.582 54.883 56.100 -1.058 0.000 0.928 41 R CB 2.018 31.209 30.300 -1.848 0.000 1.191 41 R HN 0.876 nan 8.270 nan 0.000 0.471 42 C N -0.707 118.145 119.300 -0.747 0.000 3.239 42 C HA 0.855 5.315 4.460 -0.000 0.000 0.317 42 C C -1.230 173.737 174.990 -0.039 0.000 1.310 42 C CA -0.954 57.858 59.018 -0.345 0.000 1.371 42 C CB 2.221 29.888 27.740 -0.121 0.000 1.714 42 C HN 0.971 nan 8.230 nan 0.000 0.473 43 K N 0.555 121.087 120.400 0.219 0.000 2.575 43 K HA 0.776 5.096 4.320 -0.000 0.000 0.279 43 K C -1.340 175.494 176.600 0.391 0.000 0.969 43 K CA -0.252 56.175 56.287 0.234 0.000 0.868 43 K CB 1.664 34.252 32.500 0.146 0.000 1.457 43 K HN 0.717 nan 8.250 nan 0.000 0.426 44 T N 1.596 116.377 114.554 0.378 0.000 2.829 44 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 44 T C -0.866 174.047 174.700 0.354 0.000 0.999 44 T CA -0.948 61.374 62.100 0.370 0.000 0.983 44 T CB 0.931 69.936 68.868 0.229 0.000 0.968 44 T HN 0.656 nan 8.240 nan 0.000 0.446 45 R N 0.637 121.199 120.500 0.103 0.000 2.832 45 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 45 R C -1.100 175.149 176.300 -0.086 0.000 0.996 45 R CA -0.838 55.151 56.100 -0.186 0.000 0.977 45 R CB 0.766 30.539 30.300 -0.877 0.000 1.168 45 R HN 0.420 nan 8.270 nan 0.000 0.482 46 T N 3.076 117.578 114.554 -0.086 0.000 2.771 46 T HA 0.367 4.717 4.350 -0.000 0.000 0.291 46 T C 0.124 174.780 174.700 -0.074 0.000 0.954 46 T CA -0.507 61.568 62.100 -0.042 0.000 1.045 46 T CB 0.587 69.441 68.868 -0.022 0.000 0.917 46 T HN 0.300 nan 8.240 nan 0.000 0.484 47 L N 2.174 123.373 121.223 -0.041 0.000 2.322 47 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 47 L C 0.946 177.803 176.870 -0.023 0.000 1.012 47 L CA -0.990 53.824 54.840 -0.043 0.000 0.815 47 L CB 1.210 43.256 42.059 -0.022 0.000 1.295 47 L HN 0.502 nan 8.230 nan 0.000 0.438 48 D N -0.177 120.208 120.400 -0.024 0.000 2.269 48 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 48 D C 0.391 176.688 176.300 -0.006 0.000 0.963 48 D CA 0.778 54.769 54.000 -0.014 0.000 0.864 48 D CB 0.359 41.149 40.800 -0.017 0.000 0.936 48 D HN 0.584 nan 8.370 nan 0.000 0.505 49 S N -1.266 114.432 115.700 -0.004 0.000 2.656 49 S HA 0.283 4.753 4.470 -0.000 0.000 0.273 49 S C -0.711 173.891 174.600 0.004 0.000 1.168 49 S CA -1.076 57.124 58.200 0.001 0.000 0.817 49 S CB 2.441 65.640 63.200 -0.002 0.000 1.146 49 S HN -0.046 nan 8.310 nan 0.000 0.475 50 E N 2.154 122.358 120.200 0.006 0.000 2.257 50 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 50 E C -2.261 174.339 176.600 0.001 0.000 1.049 50 E CA -1.986 54.419 56.400 0.008 0.000 0.876 50 E CB 0.362 30.066 29.700 0.008 0.000 1.035 50 E HN 0.321 nan 8.360 nan 0.000 0.419 51 P HA 0.064 nan 4.420 nan 0.000 0.271 51 P C -0.390 176.899 177.300 -0.017 0.000 1.216 51 P CA -0.167 62.928 63.100 -0.008 0.000 0.771 51 P CB 1.059 32.755 31.700 -0.008 0.000 0.864 52 K N 1.110 121.498 120.400 -0.020 0.000 2.305 52 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 52 K C 0.650 177.228 176.600 -0.037 0.000 1.047 52 K CA 0.758 57.029 56.287 -0.026 0.000 0.976 52 K CB -0.261 32.227 32.500 -0.020 0.000 0.765 52 K HN 0.764 nan 8.250 nan 0.000 0.474 53 C N -5.404 113.873 119.300 -0.039 0.000 3.295 53 C HA 0.328 4.788 4.460 -0.000 0.000 0.341 53 C C 1.437 176.395 174.990 -0.053 0.000 1.418 53 C CA -1.114 57.872 59.018 -0.053 0.000 1.240 53 C CB 0.582 28.296 27.740 -0.045 0.000 1.562 53 C HN -0.097 nan 8.230 nan 0.000 0.457 54 V N 1.072 120.945 119.914 -0.067 0.000 2.720 54 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 54 V C 2.149 178.223 176.094 -0.034 0.000 1.082 54 V CA 2.693 64.954 62.300 -0.064 0.000 1.101 54 V CB -0.673 31.103 31.823 -0.078 0.000 0.693 54 V HN 0.941 nan 8.190 nan 0.000 0.479 55 E N 0.008 120.194 120.200 -0.025 0.000 2.274 55 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 55 E C 2.074 178.671 176.600 -0.005 0.000 0.996 55 E CA 0.948 57.341 56.400 -0.011 0.000 0.840 55 E CB -0.094 29.599 29.700 -0.011 0.000 0.772 55 E HN 0.703 nan 8.360 nan 0.000 0.491 56 E N 0.018 120.212 120.200 -0.009 0.000 2.427 56 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 56 E C -0.008 176.597 176.600 0.008 0.000 1.028 56 E CA -0.024 56.374 56.400 -0.003 0.000 0.864 56 E CB 0.143 29.838 29.700 -0.008 0.000 0.813 56 E HN 0.247 nan 8.360 nan 0.000 0.514 57 L N 3.341 124.571 121.223 0.011 0.000 2.367 57 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 57 L C -1.901 175.019 176.870 0.084 0.000 1.129 57 L CA -1.836 53.031 54.840 0.044 0.000 0.839 57 L CB 0.128 42.184 42.059 -0.005 0.000 1.133 57 L HN -0.104 nan 8.230 nan 0.000 0.453 58 P HA 0.127 nan 4.420 nan 0.000 0.274 58 P C -0.669 176.763 177.300 0.221 0.000 1.246 58 P CA -0.550 62.613 63.100 0.105 0.000 0.795 58 P CB 0.615 32.328 31.700 0.021 0.000 1.006 59 E N -0.225 120.087 120.200 0.188 0.000 2.408 59 E HA 0.118 4.467 4.350 -0.000 0.000 0.259 59 E C -0.679 176.123 176.600 0.336 0.000 1.110 59 E CA 0.340 56.904 56.400 0.273 0.000 0.929 59 E CB 0.409 30.230 29.700 0.202 0.000 0.971 59 E HN 0.441 nan 8.360 nan 0.000 0.438 60 W N 1.181 122.563 121.300 0.137 0.000 3.163 60 W HA 0.298 4.958 4.660 -0.000 0.000 0.395 60 W C -1.282 175.233 176.519 -0.005 0.000 1.100 60 W CA -0.404 56.926 57.345 -0.024 0.000 1.134 60 W CB 0.639 29.922 29.460 -0.294 0.000 1.496 60 W HN 0.694 nan 8.180 nan 0.000 0.605 61 N N 0.499 119.088 118.700 -0.184 0.000 3.116 61 N HA 0.562 5.302 4.740 -0.000 0.000 0.244 61 N C -1.633 173.555 175.510 -0.537 0.000 1.485 61 N CA -0.457 52.397 53.050 -0.327 0.000 0.884 61 N CB 2.618 40.914 38.487 -0.317 0.000 1.415 61 N HN 0.387 nan 8.380 nan 0.000 0.524 62 F N -2.015 117.582 119.950 -0.587 0.000 2.711 62 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 62 F C -1.264 174.359 175.800 -0.295 0.000 1.141 62 F CA -1.056 56.631 58.000 -0.522 0.000 0.941 62 F CB 0.960 39.536 39.000 -0.706 0.000 1.349 62 F HN 0.309 nan 8.300 nan 0.000 0.464 63 D N 1.296 121.661 120.400 -0.059 0.000 2.416 63 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 63 D C 1.400 177.687 176.300 -0.022 0.000 1.250 63 D CA 0.542 54.489 54.000 -0.088 0.000 0.967 63 D CB 0.884 41.694 40.800 0.016 0.000 1.059 63 D HN 0.861 nan 8.370 nan 0.000 0.512 64 G N 2.174 110.752 108.800 -0.371 0.000 2.479 64 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 64 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 64 G C 1.478 176.396 174.900 0.030 0.000 1.115 64 G CA 1.020 46.029 45.100 -0.152 0.000 0.757 64 G HN 0.538 nan 8.290 nan 0.000 0.560 65 S N -0.369 115.323 115.700 -0.013 0.000 2.515 65 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 65 S C 1.966 176.593 174.600 0.045 0.000 0.987 65 S CA 1.212 59.418 58.200 0.009 0.000 0.936 65 S CB 0.063 63.249 63.200 -0.023 0.000 0.766 65 S HN 0.121 nan 8.310 nan 0.000 0.528 66 S N 1.236 116.988 115.700 0.086 0.000 2.540 66 S HA 0.149 4.619 4.470 -0.000 0.000 0.218 66 S C 1.214 175.889 174.600 0.124 0.000 0.977 66 S CA 0.471 58.725 58.200 0.090 0.000 0.918 66 S CB 0.422 63.672 63.200 0.082 0.000 0.806 66 S HN 0.879 nan 8.310 nan 0.000 0.496 67 T N -0.781 113.887 114.554 0.189 0.000 3.200 67 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 67 T C 0.544 175.332 174.700 0.147 0.000 1.009 67 T CA -0.341 61.873 62.100 0.191 0.000 0.907 67 T CB -0.342 68.741 68.868 0.357 0.000 1.120 67 T HN 0.170 nan 8.240 nan 0.000 0.534 68 L N 0.198 121.484 121.223 0.105 0.000 3.898 68 L HA -0.250 4.090 4.340 -0.000 0.000 0.407 68 L C 0.782 177.706 176.870 0.090 0.000 1.207 68 L CA 0.853 55.738 54.840 0.076 0.000 0.931 68 L CB -1.437 40.656 42.059 0.056 0.000 2.014 68 L HN 0.539 nan 8.230 nan 0.000 0.858 69 Q N -1.501 118.365 119.800 0.110 0.000 2.179 69 Q HA 0.193 4.533 4.340 -0.000 0.000 0.244 69 Q C 0.572 176.605 176.000 0.055 0.000 0.808 69 Q CA 0.694 56.560 55.803 0.105 0.000 0.955 69 Q CB 1.338 30.189 28.738 0.188 0.000 1.141 69 Q HN 0.643 nan 8.270 nan 0.000 0.485 70 S N -0.881 114.832 115.700 0.022 0.000 2.672 70 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 70 S C -1.325 173.255 174.600 -0.032 0.000 1.171 70 S CA -1.084 57.109 58.200 -0.012 0.000 0.817 70 S CB 1.673 64.844 63.200 -0.049 0.000 1.150 70 S HN -0.076 nan 8.310 nan 0.000 0.478 71 E N 0.295 120.458 120.200 -0.062 0.000 2.277 71 E HA 0.360 4.710 4.350 -0.000 0.000 0.274 71 E C 1.348 177.902 176.600 -0.077 0.000 1.022 71 E CA -0.093 56.268 56.400 -0.065 0.000 0.853 71 E CB 0.997 30.647 29.700 -0.083 0.000 1.086 71 E HN 0.881 nan 8.360 nan 0.000 0.397 72 G N 1.966 110.731 108.800 -0.059 0.000 2.469 72 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 72 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 72 G C 1.355 176.210 174.900 -0.074 0.000 1.150 72 G CA 1.360 46.424 45.100 -0.059 0.000 0.763 72 G HN 0.515 nan 8.290 nan 0.000 0.561 73 S N -0.859 114.794 115.700 -0.078 0.000 2.607 73 S HA 0.094 4.564 4.470 -0.000 0.000 0.224 73 S C 0.970 175.505 174.600 -0.108 0.000 0.969 73 S CA 0.637 58.787 58.200 -0.083 0.000 0.927 73 S CB 0.133 63.288 63.200 -0.074 0.000 0.772 73 S HN 0.284 nan 8.310 nan 0.000 0.533 74 N N 0.776 119.396 118.700 -0.134 0.000 2.700 74 N HA 0.227 4.967 4.740 -0.000 0.000 0.242 74 N C 0.236 175.646 175.510 -0.166 0.000 1.541 74 N CA 0.357 53.305 53.050 -0.169 0.000 0.764 74 N CB 0.813 39.149 38.487 -0.252 0.000 1.319 74 N HN 0.230 nan 8.380 nan 0.000 0.518 75 S N -1.255 114.353 115.700 -0.153 0.000 2.502 75 S HA 0.142 4.612 4.470 -0.000 0.000 0.228 75 S C 0.181 174.628 174.600 -0.256 0.000 1.061 75 S CA -0.048 58.051 58.200 -0.170 0.000 0.935 75 S CB -0.103 63.017 63.200 -0.134 0.000 0.809 75 S HN 0.233 nan 8.310 nan 0.000 0.510 76 D N 2.452 122.692 120.400 -0.267 0.000 2.658 76 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 76 D C -0.350 175.664 176.300 -0.477 0.000 1.118 76 D CA 1.298 55.070 54.000 -0.380 0.000 0.848 76 D CB -0.005 40.596 40.800 -0.333 0.000 1.160 76 D HN 0.368 nan 8.370 nan 0.000 0.497 77 M N 1.620 120.785 119.600 -0.725 0.000 2.464 77 M HA 0.304 4.784 4.480 -0.000 0.000 0.308 77 M C -0.827 175.134 176.300 -0.565 0.000 1.127 77 M CA -0.966 53.928 55.300 -0.676 0.000 0.913 77 M CB 1.651 33.709 32.600 -0.905 0.000 1.689 77 M HN 0.233 nan 8.290 nan 0.000 0.445 78 Y N 2.217 122.431 120.300 -0.143 0.000 2.346 78 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 78 Y C -0.183 175.780 175.900 0.105 0.000 1.178 78 Y CA -0.000 58.103 58.100 0.005 0.000 1.331 78 Y CB 0.531 39.046 38.460 0.092 0.000 1.253 78 Y HN 0.455 nan 8.280 nan 0.000 0.529 79 L N 3.840 125.240 121.223 0.295 0.000 2.305 79 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 79 L C -1.053 176.041 176.870 0.373 0.000 1.013 79 L CA -0.857 54.157 54.840 0.289 0.000 0.819 79 L CB 1.358 43.550 42.059 0.222 0.000 1.227 79 L HN 0.308 nan 8.230 nan 0.000 0.417 80 V N 4.664 124.790 119.914 0.353 0.000 2.378 80 V HA 0.336 4.455 4.120 -0.000 0.000 0.288 80 V C -2.116 174.102 176.094 0.207 0.000 1.016 80 V CA -1.888 60.578 62.300 0.275 0.000 0.840 80 V CB 1.697 33.681 31.823 0.269 0.000 0.994 80 V HN 0.559 nan 8.190 nan 0.000 0.431 81 P HA 0.099 nan 4.420 nan 0.000 0.264 81 P C 0.227 177.556 177.300 0.049 0.000 1.183 81 P CA 0.520 63.631 63.100 0.019 0.000 0.763 81 P CB 1.029 32.705 31.700 -0.041 0.000 0.807 82 A N 2.789 125.635 122.820 0.043 0.000 1.971 82 A HA 0.635 4.955 4.320 -0.000 0.000 0.200 82 A C 0.485 178.098 177.584 0.047 0.000 1.658 82 A CA 0.908 52.987 52.037 0.069 0.000 0.962 82 A CB -0.122 18.942 19.000 0.107 0.000 1.053 82 A HN 0.555 nan 8.150 nan 0.000 0.533 83 A N -0.252 122.596 122.820 0.047 0.000 2.398 83 A HA 0.710 5.030 4.320 -0.000 0.000 0.301 83 A C -0.771 176.747 177.584 -0.111 0.000 1.041 83 A CA -0.189 51.829 52.037 -0.031 0.000 0.711 83 A CB 0.871 19.943 19.000 0.120 0.000 1.240 83 A HN 0.450 nan 8.150 nan 0.000 0.420 84 M N 2.279 121.680 119.600 -0.333 0.000 2.404 84 M HA 0.822 5.302 4.480 -0.000 0.000 0.338 84 M C -1.905 174.044 176.300 -0.585 0.000 1.150 84 M CA -0.361 54.772 55.300 -0.279 0.000 1.016 84 M CB 0.924 33.408 32.600 -0.194 0.000 1.672 84 M HN 0.664 nan 8.290 nan 0.000 0.448 85 F N 1.318 121.241 119.950 -0.045 0.000 2.626 85 F HA 0.532 5.059 4.527 -0.000 0.000 0.311 85 F C -0.366 175.419 175.800 -0.024 0.000 1.088 85 F CA -0.910 57.059 58.000 -0.053 0.000 0.949 85 F CB 1.661 40.624 39.000 -0.062 0.000 1.322 85 F HN 0.442 nan 8.300 nan 0.000 0.461 86 R N 0.824 121.417 120.500 0.155 0.000 2.491 86 R HA 0.156 4.496 4.340 -0.000 0.000 0.283 86 R C -0.856 175.560 176.300 0.194 0.000 1.072 86 R CA -0.418 55.739 56.100 0.096 0.000 1.048 86 R CB 0.323 30.559 30.300 -0.105 0.000 0.983 86 R HN 0.416 nan 8.270 nan 0.000 0.450 87 D N 4.305 124.837 120.400 0.219 0.000 2.339 87 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 87 D C -1.633 174.739 176.300 0.121 0.000 1.183 87 D CA -2.205 51.913 54.000 0.197 0.000 0.859 87 D CB 1.391 42.323 40.800 0.221 0.000 1.067 87 D HN 0.276 nan 8.370 nan 0.000 0.484 88 P HA 0.031 nan 4.420 nan 0.000 0.251 88 P C 0.936 177.855 177.300 -0.635 0.000 1.223 88 P CA 0.153 62.977 63.100 -0.459 0.000 0.796 88 P CB 0.048 31.439 31.700 -0.516 0.000 1.068 89 F N 0.568 120.514 119.950 -0.007 0.000 2.387 89 F HA 0.204 4.731 4.527 -0.000 0.000 0.294 89 F C 2.334 178.125 175.800 -0.015 0.000 1.093 89 F CA 0.791 58.781 58.000 -0.016 0.000 1.420 89 F CB -0.445 38.569 39.000 0.023 0.000 1.086 89 F HN -0.173 nan 8.300 nan 0.000 0.531 90 R N -0.463 120.110 120.500 0.123 0.000 2.487 90 R HA 0.207 4.547 4.340 -0.000 0.000 0.272 90 R C -0.165 176.170 176.300 0.058 0.000 0.928 90 R CA -0.179 55.983 56.100 0.102 0.000 1.077 90 R CB 0.532 30.920 30.300 0.146 0.000 1.265 90 R HN -0.012 nan 8.270 nan 0.000 0.537 91 K N 0.636 121.050 120.400 0.022 0.000 1.154 91 K HA -0.146 4.174 4.320 -0.000 0.000 0.809 91 K C -1.193 175.526 176.600 0.199 0.000 2.382 91 K CA 0.678 57.015 56.287 0.084 0.000 1.525 91 K CB -0.407 32.096 32.500 0.004 0.000 2.768 91 K HN 0.001 nan 8.250 nan 0.000 0.182 92 D N 1.867 122.427 120.400 0.267 0.000 2.425 92 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 92 D C -1.564 174.799 176.300 0.104 0.000 1.147 92 D CA -0.819 53.277 54.000 0.160 0.000 0.879 92 D CB 0.506 41.385 40.800 0.131 0.000 1.179 92 D HN 0.210 nan 8.370 nan 0.000 0.456 93 P HA 0.146 nan 4.420 nan 0.000 0.262 93 P C -0.615 176.728 177.300 0.071 0.000 1.651 93 P CA -0.355 62.782 63.100 0.062 0.000 1.119 93 P CB 0.528 32.254 31.700 0.043 0.000 1.552 94 N N 1.469 120.228 118.700 0.099 0.000 2.508 94 N HA 0.252 4.992 4.740 -0.000 0.000 0.285 94 N C 0.158 175.743 175.510 0.124 0.000 1.144 94 N CA -0.141 52.975 53.050 0.110 0.000 0.978 94 N CB 1.491 40.053 38.487 0.125 0.000 1.180 94 N HN 0.007 nan 8.380 nan 0.000 0.484 95 K N 1.273 121.748 120.400 0.125 0.000 2.385 95 K HA 0.548 4.868 4.320 -0.000 0.000 0.248 95 K C -0.458 176.234 176.600 0.153 0.000 0.955 95 K CA -0.601 55.759 56.287 0.121 0.000 0.816 95 K CB 1.945 34.487 32.500 0.071 0.000 1.250 95 K HN 0.379 nan 8.250 nan 0.000 0.434 96 L N 1.073 122.393 121.223 0.163 0.000 2.334 96 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 96 L C -0.515 176.414 176.870 0.098 0.000 1.014 96 L CA -1.323 53.608 54.840 0.153 0.000 0.815 96 L CB 1.845 44.023 42.059 0.197 0.000 1.268 96 L HN 0.149 nan 8.230 nan 0.000 0.428 97 V N 3.444 123.359 119.914 0.001 0.000 2.447 97 V HA 0.269 4.389 4.120 -0.000 0.000 0.292 97 V C -0.403 175.662 176.094 -0.048 0.000 1.021 97 V CA -0.494 61.746 62.300 -0.100 0.000 0.850 97 V CB 1.939 33.489 31.823 -0.454 0.000 1.005 97 V HN 0.471 nan 8.190 nan 0.000 0.426 98 L N 5.730 126.989 121.223 0.060 0.000 2.319 98 L HA 0.588 4.928 4.340 -0.000 0.000 0.280 98 L C -0.099 176.819 176.870 0.080 0.000 1.099 98 L CA 0.719 55.613 54.840 0.089 0.000 0.828 98 L CB 0.520 42.697 42.059 0.197 0.000 1.150 98 L HN 0.792 nan 8.230 nan 0.000 0.442 99 C N 3.342 122.705 119.300 0.106 0.000 2.486 99 C HA 0.536 4.996 4.460 -0.000 0.000 0.348 99 C C 0.093 175.152 174.990 0.116 0.000 1.203 99 C CA -0.897 58.198 59.018 0.128 0.000 1.911 99 C CB 1.527 29.383 27.740 0.193 0.000 2.340 99 C HN 0.766 nan 8.230 nan 0.000 0.511 100 E N 0.502 120.774 120.200 0.120 0.000 2.277 100 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 100 E C -1.091 175.515 176.600 0.010 0.000 1.022 100 E CA -0.290 56.117 56.400 0.010 0.000 0.853 100 E CB 1.480 31.188 29.700 0.013 0.000 1.086 100 E HN 0.401 nan 8.360 nan 0.000 0.397 101 V N 3.722 123.537 119.914 -0.166 0.000 2.427 101 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 101 V C -0.547 175.301 176.094 -0.409 0.000 1.034 101 V CA -0.439 61.821 62.300 -0.067 0.000 0.893 101 V CB 0.295 32.155 31.823 0.061 0.000 0.982 101 V HN 0.488 nan 8.190 nan 0.000 0.452 102 F N 2.101 122.098 119.950 0.078 0.000 2.577 102 F HA 0.599 5.126 4.527 -0.000 0.000 0.318 102 F C 0.489 176.338 175.800 0.080 0.000 1.065 102 F CA -1.027 56.992 58.000 0.033 0.000 0.929 102 F CB 1.776 40.752 39.000 -0.040 0.000 1.237 102 F HN 0.308 nan 8.300 nan 0.000 0.468 103 K N 0.507 121.013 120.400 0.177 0.000 2.118 103 K HA 0.115 4.435 4.320 -0.000 0.000 0.240 103 K C 0.872 177.540 176.600 0.112 0.000 1.035 103 K CA -0.341 56.001 56.287 0.090 0.000 0.899 103 K CB 0.307 32.797 32.500 -0.016 0.000 1.085 103 K HN 0.757 nan 8.250 nan 0.000 0.498 104 Y N 0.496 120.824 120.300 0.046 0.000 2.228 104 Y HA -0.287 4.263 4.550 -0.000 0.000 0.285 104 Y C 1.173 177.148 175.900 0.126 0.000 1.178 104 Y CA 1.648 59.772 58.100 0.040 0.000 1.202 104 Y CB -0.657 37.786 38.460 -0.028 0.000 0.974 104 Y HN 0.593 nan 8.280 nan 0.000 0.527 105 N N 0.686 118.940 118.700 -0.744 0.000 2.313 105 N HA 0.022 4.762 4.740 -0.000 0.000 0.207 105 N C 0.176 175.552 175.510 -0.223 0.000 1.141 105 N CA 0.305 53.053 53.050 -0.504 0.000 0.830 105 N CB -0.345 37.680 38.487 -0.770 0.000 1.008 105 N HN 0.555 nan 8.380 nan 0.000 0.481 106 R N -1.300 119.140 120.500 -0.099 0.000 4.016 106 R HA -0.189 4.151 4.340 -0.000 0.000 0.385 106 R C -0.530 175.735 176.300 -0.058 0.000 1.158 106 R CA 0.864 56.870 56.100 -0.157 0.000 1.117 106 R CB -1.468 28.651 30.300 -0.302 0.000 1.635 106 R HN 0.448 nan 8.270 nan 0.000 0.560 107 R N 1.020 121.499 120.500 -0.035 0.000 2.531 107 R HA 0.254 4.594 4.340 -0.000 0.000 0.273 107 R C -2.278 174.076 176.300 0.091 0.000 1.070 107 R CA -1.870 54.237 56.100 0.012 0.000 1.112 107 R CB 0.330 30.586 30.300 -0.072 0.000 1.049 107 R HN -0.168 nan 8.270 nan 0.000 0.508 108 P HA -0.060 nan 4.420 nan 0.000 0.266 108 P C -0.645 176.536 177.300 -0.199 0.000 1.195 108 P CA 0.255 63.148 63.100 -0.344 0.000 0.768 108 P CB 0.526 31.991 31.700 -0.392 0.000 0.838 109 A N 3.031 125.718 122.820 -0.221 0.000 2.466 109 A HA -0.010 4.310 4.320 -0.000 0.000 0.238 109 A C 1.458 179.007 177.584 -0.057 0.000 1.074 109 A CA 0.114 52.102 52.037 -0.082 0.000 0.774 109 A CB -0.156 18.821 19.000 -0.039 0.000 1.015 109 A HN 0.546 nan 8.150 nan 0.000 0.498 110 E N 0.170 120.366 120.200 -0.008 0.000 2.130 110 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 110 E C 1.833 178.441 176.600 0.013 0.000 0.998 110 E CA 2.354 58.759 56.400 0.008 0.000 0.806 110 E CB -0.251 29.465 29.700 0.028 0.000 0.738 110 E HN 0.861 nan 8.360 nan 0.000 0.459 111 T N -1.837 112.726 114.554 0.016 0.000 3.163 111 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 111 T C 0.507 175.207 174.700 -0.001 0.000 1.056 111 T CA -0.420 61.696 62.100 0.027 0.000 0.947 111 T CB -0.174 68.717 68.868 0.039 0.000 1.016 111 T HN -0.117 nan 8.240 nan 0.000 0.554 112 N N 1.872 120.539 118.700 -0.054 0.000 2.508 112 N HA 0.191 4.931 4.740 -0.000 0.000 0.253 112 N C 0.583 176.056 175.510 -0.061 0.000 1.145 112 N CA -0.468 52.516 53.050 -0.111 0.000 0.973 112 N CB 0.013 38.338 38.487 -0.270 0.000 1.305 112 N HN 0.439 nan 8.380 nan 0.000 0.506 113 L N 2.147 123.375 121.223 0.008 0.000 2.567 113 L HA 0.177 4.517 4.340 -0.000 0.000 0.225 113 L C 2.243 179.058 176.870 -0.091 0.000 1.119 113 L CA -0.003 54.867 54.840 0.051 0.000 0.871 113 L CB -0.025 42.149 42.059 0.191 0.000 1.036 113 L HN 0.461 nan 8.230 nan 0.000 0.459 114 R N -0.203 120.072 120.500 -0.374 0.000 2.092 114 R HA -0.213 4.127 4.340 -0.000 0.000 0.231 114 R C 2.222 178.295 176.300 -0.378 0.000 1.119 114 R CA 1.403 56.961 56.100 -0.903 0.000 0.970 114 R CB -0.104 29.549 30.300 -1.077 0.000 0.864 114 R HN 0.315 nan 8.270 nan 0.000 0.440 115 H N -0.319 118.597 119.070 -0.256 0.000 2.267 115 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 115 H C 1.732 177.019 175.328 -0.067 0.000 1.080 115 H CA 2.679 58.654 56.048 -0.123 0.000 1.278 115 H CB -0.222 29.490 29.762 -0.083 0.000 1.365 115 H HN 0.077 nan 8.280 nan 0.000 0.489 116 T N -0.773 113.788 114.554 0.013 0.000 2.777 116 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 116 T C 2.355 177.040 174.700 -0.025 0.000 1.040 116 T CA 1.208 63.308 62.100 -0.001 0.000 1.141 116 T CB -0.898 68.001 68.868 0.051 0.000 0.868 116 T HN 0.560 nan 8.240 nan 0.000 0.444 117 C N 1.586 120.867 119.300 -0.031 0.000 2.413 117 C HA -0.044 4.416 4.460 -0.000 0.000 0.276 117 C C 2.708 177.698 174.990 0.000 0.000 1.248 117 C CA 1.032 60.057 59.018 0.012 0.000 1.742 117 C CB -0.921 26.852 27.740 0.055 0.000 2.017 117 C HN 0.516 nan 8.230 nan 0.000 0.481 118 K N -0.062 120.289 120.400 -0.081 0.000 2.057 118 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 118 K C 2.432 179.008 176.600 -0.040 0.000 1.049 118 K CA 1.296 57.550 56.287 -0.054 0.000 0.931 118 K CB -0.282 32.152 32.500 -0.111 0.000 0.714 118 K HN 0.540 nan 8.250 nan 0.000 0.440 119 R N 0.416 120.866 120.500 -0.083 0.000 2.073 119 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 119 R C 2.350 178.650 176.300 0.001 0.000 1.134 119 R CA 1.299 57.367 56.100 -0.054 0.000 0.952 119 R CB -0.284 29.973 30.300 -0.072 0.000 0.850 119 R HN 0.229 nan 8.270 nan 0.000 0.433 120 I N 0.787 121.370 120.570 0.021 0.000 2.208 120 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 120 I C 2.313 178.477 176.117 0.079 0.000 1.097 120 I CA 1.473 62.806 61.300 0.055 0.000 1.363 120 I CB -0.586 37.458 38.000 0.073 0.000 1.051 120 I HN 0.236 nan 8.210 nan 0.000 0.413 121 M N -0.273 119.383 119.600 0.094 0.000 2.254 121 M HA -0.143 4.337 4.480 -0.000 0.000 0.265 121 M C 1.749 178.101 176.300 0.087 0.000 1.066 121 M CA 1.306 56.684 55.300 0.130 0.000 1.123 121 M CB -1.185 31.517 32.600 0.171 0.000 1.388 121 M HN 0.137 nan 8.290 nan 0.000 0.425 122 D N 0.421 120.853 120.400 0.054 0.000 2.144 122 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 122 D C 2.029 178.342 176.300 0.021 0.000 0.984 122 D CA 1.134 55.153 54.000 0.032 0.000 0.834 122 D CB -0.137 40.672 40.800 0.015 0.000 0.955 122 D HN 0.333 nan 8.370 nan 0.000 0.465 123 M N 0.008 119.623 119.600 0.025 0.000 2.374 123 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 123 M C 1.448 177.758 176.300 0.017 0.000 1.067 123 M CA 0.754 56.066 55.300 0.019 0.000 1.103 123 M CB 0.362 32.977 32.600 0.025 0.000 1.402 123 M HN -0.053 nan 8.290 nan 0.000 0.444 124 V N -3.166 116.766 119.914 0.030 0.000 3.121 124 V HA 0.204 4.324 4.120 -0.000 0.000 0.344 124 V C 1.603 177.676 176.094 -0.034 0.000 1.390 124 V CA 0.358 62.669 62.300 0.019 0.000 1.177 124 V CB -0.709 31.158 31.823 0.073 0.000 1.163 124 V HN 0.363 nan 8.190 nan 0.000 0.484 125 S N 0.882 116.545 115.700 -0.061 0.000 2.423 125 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 125 S C 1.659 176.008 174.600 -0.419 0.000 1.014 125 S CA 1.565 59.676 58.200 -0.149 0.000 0.965 125 S CB -0.732 62.424 63.200 -0.073 0.000 0.785 125 S HN 0.594 nan 8.310 nan 0.000 0.495 126 N N 1.809 120.337 118.700 -0.286 0.000 2.364 126 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 126 N C 1.503 176.818 175.510 -0.326 0.000 1.022 126 N CA 1.115 53.981 53.050 -0.308 0.000 0.883 126 N CB -0.337 38.074 38.487 -0.127 0.000 0.965 126 N HN 0.707 nan 8.380 nan 0.000 0.438 127 Q N -0.519 119.129 119.800 -0.254 0.000 2.319 127 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 127 Q C -0.652 175.270 176.000 -0.130 0.000 0.896 127 Q CA -0.151 55.557 55.803 -0.159 0.000 0.942 127 Q CB 0.274 28.954 28.738 -0.096 0.000 1.083 127 Q HN 0.333 nan 8.270 nan 0.000 0.510 128 H N 0.364 119.399 119.070 -0.058 0.000 2.496 128 H HA -0.099 4.457 4.556 -0.000 0.000 0.323 128 H C -2.396 172.848 175.328 -0.140 0.000 1.054 128 H CA 0.287 56.304 56.048 -0.052 0.000 1.095 128 H CB -1.265 28.423 29.762 -0.123 0.000 1.595 128 H HN 0.315 nan 8.280 nan 0.000 0.388 129 P HA 0.001 nan 4.420 nan 0.000 0.271 129 P C 0.030 177.368 177.300 0.063 0.000 1.226 129 P CA 0.260 63.350 63.100 -0.017 0.000 0.765 129 P CB 0.508 32.304 31.700 0.160 0.000 0.835 130 W N 3.806 124.871 121.300 -0.391 0.000 2.632 130 W HA 0.487 5.146 4.660 -0.000 0.000 0.328 130 W C -0.661 175.592 176.519 -0.444 0.000 1.044 130 W CA -0.304 56.849 57.345 -0.321 0.000 1.225 130 W CB 0.701 30.044 29.460 -0.195 0.000 1.396 130 W HN 0.216 nan 8.180 nan 0.000 0.499 131 F N 1.103 121.204 119.950 0.252 0.000 2.551 131 F HA 0.733 5.260 4.527 -0.000 0.000 0.316 131 F C 0.667 176.460 175.800 -0.011 0.000 1.089 131 F CA -1.352 56.727 58.000 0.132 0.000 0.915 131 F CB 2.217 41.271 39.000 0.091 0.000 1.186 131 F HN 0.331 nan 8.300 nan 0.000 0.456 132 G N 2.978 111.861 108.800 0.138 0.000 2.760 132 G HA2 0.630 4.590 3.960 -0.000 0.000 0.285 132 G HA3 0.630 4.590 3.960 -0.000 0.000 0.285 132 G C -1.356 173.541 174.900 -0.005 0.000 1.496 132 G CA -0.644 44.456 45.100 -0.001 0.000 1.026 132 G HN 0.469 nan 8.290 nan 0.000 0.536 133 M N 1.597 121.168 119.600 -0.047 0.000 2.364 133 M HA 0.380 4.860 4.480 -0.000 0.000 0.334 133 M C -0.533 175.671 176.300 -0.160 0.000 1.107 133 M CA -0.516 54.718 55.300 -0.111 0.000 0.988 133 M CB 2.813 35.301 32.600 -0.186 0.000 1.673 133 M HN 0.404 nan 8.290 nan 0.000 0.441 134 E N 2.291 122.375 120.200 -0.195 0.000 2.070 134 E HA 0.192 4.542 4.350 -0.000 0.000 0.261 134 E C -0.961 175.394 176.600 -0.407 0.000 0.926 134 E CA -0.545 55.699 56.400 -0.259 0.000 0.760 134 E CB 1.034 30.611 29.700 -0.204 0.000 1.133 134 E HN 0.316 nan 8.360 nan 0.000 0.420 135 Q N 3.336 122.777 119.800 -0.598 0.000 2.369 135 Q HA 0.057 4.397 4.340 -0.000 0.000 0.247 135 Q C -0.729 174.979 176.000 -0.487 0.000 1.083 135 Q CA 0.263 55.625 55.803 -0.735 0.000 0.905 135 Q CB 0.272 28.234 28.738 -1.292 0.000 1.305 135 Q HN 0.353 nan 8.270 nan 0.000 0.465 136 E N 3.167 123.194 120.200 -0.289 0.000 2.319 136 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 136 E C -0.902 175.752 176.600 0.091 0.000 1.050 136 E CA -0.582 55.734 56.400 -0.140 0.000 0.878 136 E CB 0.919 30.517 29.700 -0.170 0.000 1.066 136 E HN 0.647 nan 8.360 nan 0.000 0.406 137 Y N -2.662 117.650 120.300 0.020 0.000 2.741 137 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 137 Y C -1.235 174.728 175.900 0.104 0.000 1.226 137 Y CA -1.179 57.008 58.100 0.146 0.000 1.072 137 Y CB 1.071 39.709 38.460 0.297 0.000 1.331 137 Y HN 0.223 nan 8.280 nan 0.000 0.453 138 T N 3.005 117.660 114.554 0.168 0.000 2.841 138 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 138 T C -0.723 174.044 174.700 0.111 0.000 1.000 138 T CA -0.692 61.433 62.100 0.041 0.000 0.977 138 T CB 1.296 70.136 68.868 -0.048 0.000 0.979 138 T HN 0.642 nan 8.240 nan 0.000 0.446 139 L N 3.741 125.042 121.223 0.129 0.000 2.326 139 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 139 L C 0.056 176.944 176.870 0.029 0.000 1.092 139 L CA -0.447 54.449 54.840 0.093 0.000 0.810 139 L CB 0.588 42.697 42.059 0.082 0.000 1.153 139 L HN 0.361 nan 8.230 nan 0.000 0.439 140 M N 2.026 121.616 119.600 -0.017 0.000 2.395 140 M HA 0.360 4.840 4.480 -0.000 0.000 0.307 140 M C 0.232 176.543 176.300 0.018 0.000 1.091 140 M CA -0.441 54.830 55.300 -0.049 0.000 0.919 140 M CB 1.820 34.361 32.600 -0.099 0.000 1.662 140 M HN 0.606 nan 8.290 nan 0.000 0.440 141 G N 0.717 109.554 108.800 0.061 0.000 2.614 141 G HA2 0.140 4.099 3.960 -0.000 0.000 0.239 141 G HA3 0.140 4.099 3.960 -0.000 0.000 0.239 141 G C 0.820 175.730 174.900 0.017 0.000 1.240 141 G CA -0.042 45.111 45.100 0.088 0.000 0.842 141 G HN 0.842 nan 8.290 nan 0.000 0.584 142 T N -0.255 114.308 114.554 0.016 0.000 2.897 142 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 142 T C 1.874 176.563 174.700 -0.019 0.000 1.084 142 T CA 1.981 64.073 62.100 -0.013 0.000 1.123 142 T CB -0.367 68.495 68.868 -0.011 0.000 0.865 142 T HN 0.698 nan 8.240 nan 0.000 0.496 143 D N -0.381 120.014 120.400 -0.008 0.000 2.363 143 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 143 D C 1.544 177.833 176.300 -0.018 0.000 1.020 143 D CA 0.955 54.945 54.000 -0.017 0.000 0.892 143 D CB -0.823 39.967 40.800 -0.018 0.000 0.900 143 D HN 0.541 nan 8.370 nan 0.000 0.531 144 G N -0.404 108.381 108.800 -0.026 0.000 2.217 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 144 G C 0.064 174.928 174.900 -0.060 0.000 0.990 144 G CA 0.302 45.375 45.100 -0.045 0.000 0.627 144 G HN 0.684 nan 8.290 nan 0.000 0.522 145 H N 2.235 121.202 119.070 -0.172 0.000 2.487 145 H HA 0.564 5.120 4.556 -0.000 0.000 0.333 145 H C -2.242 172.886 175.328 -0.333 0.000 1.114 145 H CA -1.482 54.407 56.048 -0.265 0.000 1.310 145 H CB 1.379 31.024 29.762 -0.196 0.000 1.462 145 H HN 0.117 nan 8.280 nan 0.000 0.516 146 P HA -0.062 nan 4.420 nan 0.000 0.266 146 P C -0.659 176.404 177.300 -0.395 0.000 1.195 146 P CA 0.035 62.620 63.100 -0.859 0.000 0.768 146 P CB 0.147 30.720 31.700 -1.879 0.000 0.838 147 F N 2.875 122.689 119.950 -0.226 0.000 2.608 147 F HA 0.265 4.792 4.527 -0.000 0.000 0.380 147 F C 1.615 177.432 175.800 0.028 0.000 1.083 147 F CA 1.904 59.874 58.000 -0.051 0.000 1.266 147 F CB -0.410 38.597 39.000 0.011 0.000 1.076 147 F HN 0.685 nan 8.300 nan 0.000 0.574 148 G N 3.617 111.941 108.800 -0.793 0.000 2.234 148 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 148 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 148 G C 0.028 174.657 174.900 -0.452 0.000 0.987 148 G CA 0.023 44.599 45.100 -0.873 0.000 0.625 148 G HN 0.649 nan 8.290 nan 0.000 0.532 149 W N 1.696 122.763 121.300 -0.388 0.000 2.150 149 W HA 0.556 5.216 4.660 -0.000 0.000 0.341 149 W C -1.611 174.831 176.519 -0.129 0.000 1.276 149 W CA -1.872 55.336 57.345 -0.230 0.000 1.238 149 W CB -0.419 28.857 29.460 -0.308 0.000 1.128 149 W HN 0.010 nan 8.180 nan 0.000 0.581 150 P HA -0.027 nan 4.420 nan 0.000 0.267 150 P C -0.224 177.115 177.300 0.065 0.000 1.200 150 P CA -0.015 63.107 63.100 0.036 0.000 0.772 150 P CB 0.627 32.334 31.700 0.012 0.000 0.855 151 S N 2.612 118.289 115.700 -0.037 0.000 2.531 151 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 151 S C 0.425 174.894 174.600 -0.218 0.000 1.305 151 S CA -0.064 58.050 58.200 -0.143 0.000 1.058 151 S CB -1.013 62.122 63.200 -0.108 0.000 0.899 151 S HN 0.483 nan 8.310 nan 0.000 0.493 152 N N 1.877 120.306 118.700 -0.451 0.000 2.708 152 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 152 N C -0.212 175.147 175.510 -0.252 0.000 1.097 152 N CA 1.470 54.292 53.050 -0.379 0.000 0.710 152 N CB -1.338 37.033 38.487 -0.192 0.000 1.032 152 N HN 0.832 nan 8.380 nan 0.000 0.551 153 G N -2.172 106.492 108.800 -0.227 0.000 2.606 153 G HA2 0.657 4.617 3.960 -0.000 0.000 0.300 153 G HA3 0.657 4.617 3.960 -0.000 0.000 0.300 153 G C -1.645 173.134 174.900 -0.202 0.000 1.360 153 G CA -0.886 44.122 45.100 -0.154 0.000 0.783 153 G HN 0.006 nan 8.290 nan 0.000 0.484 154 F N 1.324 121.334 119.950 0.100 0.000 2.495 154 F HA 0.596 5.123 4.527 -0.000 0.000 0.327 154 F C -1.530 174.140 175.800 -0.217 0.000 1.103 154 F CA -1.579 56.345 58.000 -0.126 0.000 0.949 154 F CB 2.357 41.400 39.000 0.073 0.000 1.142 154 F HN 0.249 nan 8.300 nan 0.000 0.457 155 P HA 0.226 nan 4.420 nan 0.000 0.286 155 P C -0.003 177.367 177.300 0.117 0.000 1.293 155 P CA -0.336 62.670 63.100 -0.157 0.000 0.770 155 P CB 0.409 31.889 31.700 -0.367 0.000 1.206 156 G N -0.224 108.697 108.800 0.202 0.000 2.636 156 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 156 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 156 G C -2.375 172.718 174.900 0.321 0.000 1.216 156 G CA -0.747 44.481 45.100 0.212 0.000 0.854 156 G HN 0.351 nan 8.290 nan 0.000 0.572 157 P HA 0.084 nan 4.420 nan 0.000 0.271 157 P C 0.039 177.423 177.300 0.140 0.000 1.233 157 P CA -0.194 62.913 63.100 0.011 0.000 0.789 157 P CB 0.442 32.076 31.700 -0.109 0.000 0.951 158 Q N 0.045 119.876 119.800 0.052 0.000 2.386 158 Q HA 0.323 4.663 4.340 -0.000 0.000 0.282 158 Q C 1.036 177.058 176.000 0.037 0.000 1.050 158 Q CA 1.222 57.143 55.803 0.197 0.000 0.918 158 Q CB 0.033 28.838 28.738 0.111 0.000 1.266 158 Q HN 0.815 nan 8.270 nan 0.000 0.423 159 G N 1.627 110.433 108.800 0.010 0.000 4.278 159 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.160 159 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.160 159 G C -1.785 173.028 174.900 -0.144 0.000 2.002 159 G CA 0.008 45.060 45.100 -0.079 0.000 1.013 159 G HN 0.623 nan 8.290 nan 0.000 0.315 160 P HA 0.281 nan 4.420 nan 0.000 0.255 160 P C 0.585 177.630 177.300 -0.425 0.000 1.248 160 P CA 0.548 63.401 63.100 -0.411 0.000 0.807 160 P CB -0.033 31.362 31.700 -0.509 0.000 1.150 161 Y N -1.316 118.957 120.300 -0.045 0.000 2.436 161 Y HA 0.076 4.626 4.550 -0.000 0.000 0.288 161 Y C 1.375 177.193 175.900 -0.136 0.000 1.112 161 Y CA -0.624 57.396 58.100 -0.134 0.000 1.220 161 Y CB -1.263 37.099 38.460 -0.163 0.000 1.073 161 Y HN -0.151 nan 8.280 nan 0.000 0.552 162 Y N 1.097 121.382 120.300 -0.025 0.000 2.802 162 Y HA 0.021 4.571 4.550 -0.000 0.000 0.333 162 Y C 0.847 176.696 175.900 -0.085 0.000 1.244 162 Y CA -0.662 57.394 58.100 -0.073 0.000 1.558 162 Y CB 0.001 38.442 38.460 -0.033 0.000 1.233 162 Y HN 0.345 nan 8.280 nan 0.000 0.547 163 C N 4.363 123.278 119.300 -0.642 0.000 4.165 163 C HA -0.199 4.261 4.460 -0.000 0.000 0.299 163 C C 1.151 176.023 174.990 -0.197 0.000 1.445 163 C CA 0.612 59.356 59.018 -0.457 0.000 2.029 163 C CB -2.507 24.895 27.740 -0.563 0.000 1.288 163 C HN 1.213 nan 8.230 nan 0.000 0.752 164 G N -0.919 107.786 108.800 -0.158 0.000 2.477 164 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 164 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 164 G C -0.863 174.032 174.900 -0.009 0.000 1.175 164 G CA 0.161 45.216 45.100 -0.074 0.000 0.907 164 G HN 0.957 nan 8.290 nan 0.000 0.509 165 V N 0.167 120.090 119.914 0.014 0.000 2.686 165 V HA 0.919 5.039 4.120 -0.000 0.000 0.306 165 V C 0.066 176.194 176.094 0.057 0.000 1.065 165 V CA 0.824 63.157 62.300 0.056 0.000 0.894 165 V CB 1.288 33.140 31.823 0.049 0.000 1.004 165 V HN 2.110 nan 8.190 nan 0.000 0.424 166 G N 4.181 113.037 108.800 0.093 0.000 2.435 166 G HA2 0.455 4.415 3.960 -0.000 0.000 0.603 166 G HA3 0.455 4.415 3.960 -0.000 0.000 0.603 166 G C 0.386 175.375 174.900 0.148 0.000 1.496 166 G CA -0.192 44.966 45.100 0.097 0.000 0.896 166 G HN 1.819 nan 8.290 nan 0.000 0.657 167 A N 0.732 123.644 122.820 0.153 0.000 2.032 167 A HA -0.025 4.295 4.320 -0.000 0.000 0.221 167 A C 1.996 179.748 177.584 0.281 0.000 1.165 167 A CA 2.576 54.733 52.037 0.200 0.000 0.645 167 A CB -0.340 18.741 19.000 0.135 0.000 0.807 167 A HN 1.335 nan 8.150 nan 0.000 0.453 168 D N -0.956 119.578 120.400 0.223 0.000 2.349 168 D HA -0.078 4.562 4.640 -0.000 0.000 0.224 168 D C 1.353 177.819 176.300 0.277 0.000 1.029 168 D CA 0.876 55.037 54.000 0.268 0.000 0.879 168 D CB -0.238 40.650 40.800 0.146 0.000 0.906 168 D HN 0.756 nan 8.370 nan 0.000 0.528 169 R N -1.084 119.506 120.500 0.150 0.000 2.636 169 R HA 0.377 4.717 4.340 -0.000 0.000 0.259 169 R C -0.028 176.167 176.300 -0.175 0.000 0.970 169 R CA -0.175 55.903 56.100 -0.038 0.000 1.107 169 R CB 0.192 30.467 30.300 -0.041 0.000 1.687 169 R HN 0.022 nan 8.270 nan 0.000 0.527 170 A N 2.181 125.027 122.820 0.044 0.000 2.341 170 A HA 0.555 4.875 4.320 -0.000 0.000 0.326 170 A C -1.439 176.434 177.584 0.482 0.000 1.402 170 A CA -0.495 51.666 52.037 0.206 0.000 0.957 170 A CB -0.004 19.189 19.000 0.321 0.000 1.151 170 A HN 0.235 nan 8.150 nan 0.000 0.533 171 Y N 1.121 121.698 120.300 0.460 0.000 2.434 171 Y HA 0.495 5.045 4.550 -0.000 0.000 0.341 171 Y C 1.273 177.593 175.900 0.700 0.000 0.965 171 Y CA -0.459 57.930 58.100 0.482 0.000 1.205 171 Y CB 0.968 39.643 38.460 0.359 0.000 1.121 171 Y HN 1.071 nan 8.280 nan 0.000 0.507 172 G N 2.418 111.608 108.800 0.650 0.000 2.143 172 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.175 172 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.175 172 G C 1.419 176.107 174.900 -0.353 0.000 1.004 172 G CA 0.097 45.273 45.100 0.127 0.000 0.671 172 G HN 0.584 nan 8.290 nan 0.000 0.512 173 R N 0.239 120.610 120.500 -0.215 0.000 2.139 173 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 173 R C 1.958 178.021 176.300 -0.395 0.000 1.145 173 R CA 2.065 57.888 56.100 -0.462 0.000 0.976 173 R CB -0.227 30.029 30.300 -0.072 0.000 0.866 173 R HN 0.422 nan 8.270 nan 0.000 0.449 174 D N 0.382 120.595 120.400 -0.313 0.000 2.116 174 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 174 D C 1.770 177.709 176.300 -0.602 0.000 0.998 174 D CA 1.229 55.023 54.000 -0.344 0.000 0.836 174 D CB -0.180 40.445 40.800 -0.291 0.000 0.951 174 D HN 0.190 nan 8.370 nan 0.000 0.449 175 I N 0.360 120.405 120.570 -0.874 0.000 2.163 175 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 175 I C 2.547 178.442 176.117 -0.371 0.000 1.085 175 I CA 0.739 61.584 61.300 -0.758 0.000 1.347 175 I CB -0.653 36.958 38.000 -0.649 0.000 1.044 175 I HN -0.099 nan 8.210 nan 0.000 0.408 176 V N 0.317 119.970 119.914 -0.435 0.000 2.287 176 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 176 V C 2.539 178.618 176.094 -0.025 0.000 1.053 176 V CA 1.771 63.926 62.300 -0.243 0.000 1.027 176 V CB -0.670 30.842 31.823 -0.518 0.000 0.646 176 V HN 0.409 nan 8.190 nan 0.000 0.447 177 E N 0.312 120.462 120.200 -0.082 0.000 2.051 177 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 177 E C 2.396 179.019 176.600 0.038 0.000 0.991 177 E CA 1.560 57.963 56.400 0.005 0.000 0.799 177 E CB -0.587 29.093 29.700 -0.034 0.000 0.748 177 E HN 0.559 nan 8.360 nan 0.000 0.449 178 A N 1.541 124.374 122.820 0.023 0.000 1.877 178 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 178 A C 2.170 179.791 177.584 0.062 0.000 1.186 178 A CA 1.867 53.950 52.037 0.077 0.000 0.620 178 A CB -0.975 18.152 19.000 0.213 0.000 0.822 178 A HN 0.386 nan 8.150 nan 0.000 0.443 179 H N -2.257 116.786 119.070 -0.046 0.000 2.352 179 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 179 H C 1.977 177.254 175.328 -0.086 0.000 1.097 179 H CA 2.199 58.182 56.048 -0.109 0.000 1.311 179 H CB -0.364 29.273 29.762 -0.209 0.000 1.377 179 H HN 0.672 nan 8.280 nan 0.000 0.504 180 Y N 0.687 120.906 120.300 -0.135 0.000 2.165 180 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 180 Y C 2.912 178.712 175.900 -0.168 0.000 1.155 180 Y CA 1.480 59.491 58.100 -0.148 0.000 1.164 180 Y CB 0.057 38.500 38.460 -0.028 0.000 0.978 180 Y HN 0.114 nan 8.280 nan 0.000 0.513 181 R N 0.490 121.037 120.500 0.078 0.000 2.093 181 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 181 R C 2.201 178.474 176.300 -0.045 0.000 1.101 181 R CA 1.244 57.347 56.100 0.006 0.000 0.979 181 R CB -0.855 29.430 30.300 -0.025 0.000 0.877 181 R HN 0.370 nan 8.270 nan 0.000 0.441 182 A N -0.381 122.358 122.820 -0.136 0.000 1.902 182 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 182 A C 2.458 179.921 177.584 -0.202 0.000 1.181 182 A CA 1.713 53.613 52.037 -0.229 0.000 0.623 182 A CB -1.117 17.686 19.000 -0.328 0.000 0.818 182 A HN 0.500 nan 8.150 nan 0.000 0.443 183 C N -0.790 118.326 119.300 -0.306 0.000 2.432 183 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 183 C C 2.657 177.585 174.990 -0.105 0.000 1.249 183 C CA 1.009 59.850 59.018 -0.295 0.000 1.725 183 C CB -1.551 25.911 27.740 -0.464 0.000 2.028 183 C HN 0.631 nan 8.230 nan 0.000 0.477 184 L N -0.652 120.562 121.223 -0.014 0.000 2.042 184 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 184 L C 2.512 179.408 176.870 0.043 0.000 1.076 184 L CA 1.956 56.822 54.840 0.044 0.000 0.749 184 L CB -0.844 41.263 42.059 0.080 0.000 0.893 184 L HN 0.396 nan 8.230 nan 0.000 0.432 185 Y N 0.650 120.909 120.300 -0.069 0.000 2.181 185 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 185 Y C 2.505 178.378 175.900 -0.045 0.000 1.146 185 Y CA 1.405 59.467 58.100 -0.064 0.000 1.164 185 Y CB -0.187 38.214 38.460 -0.098 0.000 0.982 185 Y HN 0.111 nan 8.280 nan 0.000 0.515 186 A N -0.243 122.622 122.820 0.075 0.000 2.070 186 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 186 A C 2.020 179.668 177.584 0.107 0.000 1.159 186 A CA 1.483 53.553 52.037 0.055 0.000 0.656 186 A CB -1.490 17.485 19.000 -0.042 0.000 0.800 186 A HN 1.067 nan 8.150 nan 0.000 0.453 187 G N -2.219 106.613 108.800 0.054 0.000 2.141 187 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.242 187 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.242 187 G C 0.148 175.168 174.900 0.200 0.000 0.982 187 G CA 0.113 45.293 45.100 0.134 0.000 0.662 187 G HN 0.820 nan 8.290 nan 0.000 0.527 188 V N 0.667 120.582 119.914 0.002 0.000 2.614 188 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 188 V C 1.278 177.454 176.094 0.136 0.000 1.049 188 V CA 0.247 62.504 62.300 -0.072 0.000 1.038 188 V CB 1.655 33.295 31.823 -0.305 0.000 0.980 188 V HN 0.314 nan 8.190 nan 0.000 0.481 189 K N 5.114 125.744 120.400 0.383 0.000 2.278 189 K HA 0.276 4.596 4.320 -0.000 0.000 0.237 189 K C -0.126 176.509 176.600 0.058 0.000 1.229 189 K CA -0.222 56.160 56.287 0.158 0.000 1.155 189 K CB -0.187 32.334 32.500 0.035 0.000 1.590 189 K HN 0.660 nan 8.250 nan 0.000 0.290 190 I N 1.975 122.549 120.570 0.008 0.000 2.436 190 I HA 0.018 4.187 4.170 -0.000 0.000 0.289 190 I C 0.844 176.940 176.117 -0.036 0.000 1.083 190 I CA 0.184 61.441 61.300 -0.071 0.000 1.372 190 I CB 1.097 38.952 38.000 -0.241 0.000 1.408 190 I HN 0.541 nan 8.210 nan 0.000 0.516 191 A N 5.489 128.293 122.820 -0.026 0.000 2.030 191 A HA 0.589 4.909 4.320 -0.000 0.000 0.215 191 A C 0.967 178.579 177.584 0.047 0.000 1.164 191 A CA 0.867 52.912 52.037 0.013 0.000 0.697 191 A CB -0.247 18.750 19.000 -0.004 0.000 0.827 191 A HN 0.893 nan 8.150 nan 0.000 0.457 192 G N -2.263 106.520 108.800 -0.028 0.000 2.321 192 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 192 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 192 G C -0.764 174.119 174.900 -0.028 0.000 1.287 192 G CA 0.229 45.352 45.100 0.038 0.000 0.846 192 G HN 1.005 nan 8.290 nan 0.000 0.508 193 T N -1.562 113.074 114.554 0.136 0.000 2.853 193 T HA 0.770 5.120 4.350 -0.000 0.000 0.311 193 T C -1.253 173.565 174.700 0.197 0.000 1.307 193 T CA -0.602 61.610 62.100 0.187 0.000 1.019 193 T CB 2.224 71.253 68.868 0.269 0.000 1.264 193 T HN 1.790 nan 8.240 nan 0.000 0.497 194 N N -0.059 118.757 118.700 0.194 0.000 2.446 194 N HA 0.462 5.202 4.740 -0.000 0.000 0.272 194 N C -0.761 174.766 175.510 0.028 0.000 1.127 194 N CA -0.879 52.225 53.050 0.089 0.000 0.896 194 N CB 1.836 40.272 38.487 -0.085 0.000 1.658 194 N HN 1.095 nan 8.380 nan 0.000 0.483 195 A N 1.119 123.788 122.820 -0.252 0.000 2.540 195 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 195 A C 0.421 177.671 177.584 -0.557 0.000 1.061 195 A CA 0.345 51.802 52.037 -0.967 0.000 0.758 195 A CB 0.070 18.461 19.000 -1.014 0.000 0.991 195 A HN 0.667 nan 8.150 nan 0.000 0.502 196 E N 1.072 120.971 120.200 -0.501 0.000 2.446 196 E HA 0.356 4.706 4.350 -0.000 0.000 0.251 196 E C 1.442 178.042 176.600 -0.001 0.000 1.087 196 E CA -0.635 55.683 56.400 -0.137 0.000 0.937 196 E CB 1.197 30.820 29.700 -0.128 0.000 1.254 196 E HN 0.280 nan 8.360 nan 0.000 0.479 197 V N 0.448 120.446 119.914 0.140 0.000 2.427 197 V HA -0.100 4.019 4.120 -0.000 0.000 0.248 197 V C 1.572 177.795 176.094 0.215 0.000 1.051 197 V CA 1.202 63.619 62.300 0.195 0.000 1.048 197 V CB -0.237 31.675 31.823 0.147 0.000 0.666 197 V HN 0.512 nan 8.190 nan 0.000 0.456 198 M N 2.276 121.963 119.600 0.145 0.000 2.211 198 M HA 0.291 4.771 4.480 -0.000 0.000 0.356 198 M C -2.407 173.848 176.300 -0.075 0.000 1.216 198 M CA -1.806 53.597 55.300 0.172 0.000 1.134 198 M CB 1.450 34.172 32.600 0.204 0.000 1.564 198 M HN -0.030 nan 8.290 nan 0.000 0.463 199 P HA 0.118 nan 4.420 nan 0.000 0.271 199 P C -0.321 177.012 177.300 0.056 0.000 1.216 199 P CA 0.630 63.372 63.100 -0.597 0.000 0.776 199 P CB 0.779 31.684 31.700 -1.326 0.000 0.881 200 A N 0.848 123.714 122.820 0.076 0.000 3.172 200 A HA -0.251 4.069 4.320 -0.000 0.000 0.263 200 A C 0.537 178.198 177.584 0.129 0.000 1.215 200 A CA 1.209 53.438 52.037 0.321 0.000 1.065 200 A CB -2.632 16.606 19.000 0.397 0.000 1.148 200 A HN 0.670 nan 8.150 nan 0.000 0.904 201 Q N -1.235 118.470 119.800 -0.159 0.000 2.271 201 Q HA 0.547 4.887 4.340 -0.000 0.000 0.258 201 Q C -0.684 174.969 176.000 -0.578 0.000 0.936 201 Q CA -0.617 55.038 55.803 -0.248 0.000 0.909 201 Q CB 0.761 29.404 28.738 -0.159 0.000 1.253 201 Q HN 0.527 nan 8.270 nan 0.000 0.440 202 W N 1.337 122.288 121.300 -0.582 0.000 3.055 202 W HA 0.509 5.169 4.660 -0.000 0.000 0.340 202 W C -0.743 175.406 176.519 -0.617 0.000 1.180 202 W CA -0.532 56.467 57.345 -0.576 0.000 1.077 202 W CB 1.622 30.748 29.460 -0.556 0.000 1.479 202 W HN 0.550 nan 8.180 nan 0.000 0.593 203 E N 1.084 121.314 120.200 0.050 0.000 2.321 203 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 203 E C -1.783 174.966 176.600 0.248 0.000 0.902 203 E CA -0.701 55.728 56.400 0.050 0.000 0.758 203 E CB 1.710 31.389 29.700 -0.035 0.000 1.213 203 E HN 0.271 nan 8.360 nan 0.000 0.426 204 F N 0.614 120.656 119.950 0.152 0.000 2.588 204 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 204 F C -0.954 174.826 175.800 -0.034 0.000 1.069 204 F CA -0.926 57.091 58.000 0.029 0.000 0.931 204 F CB 1.328 40.340 39.000 0.020 0.000 1.260 204 F HN 0.214 nan 8.300 nan 0.000 0.465 205 Q N 2.735 122.609 119.800 0.123 0.000 2.312 205 Q HA 0.630 4.970 4.340 -0.000 0.000 0.263 205 Q C -1.136 174.916 176.000 0.088 0.000 0.995 205 Q CA -0.560 55.260 55.803 0.028 0.000 0.853 205 Q CB 2.600 31.343 28.738 0.009 0.000 1.300 205 Q HN 0.572 nan 8.270 nan 0.000 0.448 206 I N 2.326 122.926 120.570 0.049 0.000 2.410 206 I HA 0.819 4.989 4.170 -0.000 0.000 0.286 206 I C 0.326 176.434 176.117 -0.015 0.000 1.009 206 I CA -0.105 61.225 61.300 0.051 0.000 1.111 206 I CB 0.744 38.803 38.000 0.099 0.000 1.262 206 I HN 0.778 nan 8.210 nan 0.000 0.443 207 G N 8.004 116.776 108.800 -0.047 0.000 2.356 207 G HA2 0.221 4.181 3.960 -0.000 0.000 0.288 207 G HA3 0.221 4.181 3.960 -0.000 0.000 0.288 207 G C -3.461 171.347 174.900 -0.154 0.000 1.302 207 G CA -0.683 44.353 45.100 -0.106 0.000 0.887 207 G HN 0.258 nan 8.290 nan 0.000 0.521 208 P HA 0.527 nan 4.420 nan 0.000 0.281 208 P C -0.501 176.563 177.300 -0.393 0.000 1.252 208 P CA -0.295 62.634 63.100 -0.284 0.000 0.778 208 P CB 1.111 32.586 31.700 -0.374 0.000 0.895 209 C N 2.908 122.082 119.300 -0.210 0.000 2.329 209 C HA 0.367 4.827 4.460 -0.000 0.000 0.329 209 C C 0.648 175.623 174.990 -0.026 0.000 1.275 209 C CA -0.403 58.502 59.018 -0.189 0.000 1.726 209 C CB 0.103 27.778 27.740 -0.109 0.000 2.291 209 C HN 0.588 nan 8.230 nan 0.000 0.514 210 E N 1.810 121.981 120.200 -0.050 0.000 2.289 210 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 210 E C 0.977 177.743 176.600 0.277 0.000 1.032 210 E CA 0.951 57.476 56.400 0.209 0.000 0.854 210 E CB 0.566 30.422 29.700 0.259 0.000 1.046 210 E HN 1.006 nan 8.360 nan 0.000 0.409 211 G N 3.970 113.009 108.800 0.398 0.000 2.550 211 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.277 211 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.277 211 G C 0.656 175.771 174.900 0.359 0.000 1.190 211 G CA 0.123 45.449 45.100 0.377 0.000 0.971 211 G HN 0.663 nan 8.290 nan 0.000 0.559 212 I N 2.305 123.038 120.570 0.272 0.000 2.614 212 I HA 0.013 4.183 4.170 -0.000 0.000 0.258 212 I C 2.960 179.278 176.117 0.334 0.000 1.189 212 I CA 2.335 63.811 61.300 0.293 0.000 1.462 212 I CB -0.393 37.733 38.000 0.210 0.000 1.092 212 I HN 0.871 nan 8.210 nan 0.000 0.442 213 S N -0.411 115.447 115.700 0.263 0.000 2.469 213 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 213 S C 1.959 176.690 174.600 0.217 0.000 0.998 213 S CA 1.129 59.489 58.200 0.266 0.000 0.957 213 S CB -0.699 62.579 63.200 0.130 0.000 0.764 213 S HN 0.478 nan 8.310 nan 0.000 0.514 214 M N 3.012 122.715 119.600 0.172 0.000 2.059 214 M HA 0.133 4.613 4.480 -0.000 0.000 0.259 214 M C 2.157 178.452 176.300 -0.009 0.000 1.072 214 M CA 1.981 57.327 55.300 0.076 0.000 1.117 214 M CB -1.445 31.200 32.600 0.075 0.000 1.320 214 M HN 0.320 nan 8.290 nan 0.000 0.408 215 G N -0.418 108.345 108.800 -0.062 0.000 2.446 215 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 215 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 215 G C 1.210 176.055 174.900 -0.091 0.000 1.168 215 G CA 1.245 46.064 45.100 -0.468 0.000 0.771 215 G HN 0.500 nan 8.290 nan 0.000 0.551 216 D N 0.095 120.709 120.400 0.357 0.000 2.103 216 D HA -0.115 4.525 4.640 -0.000 0.000 0.190 216 D C 2.152 178.666 176.300 0.358 0.000 0.997 216 D CA 1.108 55.395 54.000 0.479 0.000 0.833 216 D CB -0.620 40.500 40.800 0.533 0.000 0.961 216 D HN 0.475 nan 8.370 nan 0.000 0.447 217 H N -0.625 118.551 119.070 0.178 0.000 2.389 217 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 217 H C 2.168 177.469 175.328 -0.045 0.000 1.081 217 H CA 0.498 56.578 56.048 0.053 0.000 1.345 217 H CB 0.012 29.818 29.762 0.073 0.000 1.393 217 H HN 0.052 nan 8.280 nan 0.000 0.520 218 L N 0.227 121.469 121.223 0.031 0.000 2.027 218 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 218 L C 2.004 178.809 176.870 -0.109 0.000 1.074 218 L CA 1.462 56.238 54.840 -0.106 0.000 0.745 218 L CB -0.845 41.018 42.059 -0.326 0.000 0.898 218 L HN 0.236 nan 8.230 nan 0.000 0.433 219 W N -1.104 120.152 121.300 -0.073 0.000 2.338 219 W HA -0.208 4.452 4.660 -0.000 0.000 0.304 219 W C 2.476 179.020 176.519 0.042 0.000 1.212 219 W CA 1.334 58.671 57.345 -0.013 0.000 1.264 219 W CB -0.369 29.088 29.460 -0.004 0.000 1.142 219 W HN -0.062 nan 8.180 nan 0.000 0.512 220 V N 0.243 120.269 119.914 0.187 0.000 2.453 220 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 220 V C 2.303 178.405 176.094 0.014 0.000 1.048 220 V CA 1.694 64.009 62.300 0.025 0.000 1.049 220 V CB -1.477 30.101 31.823 -0.409 0.000 0.672 220 V HN 0.236 nan 8.190 nan 0.000 0.457 221 A N 0.321 123.109 122.820 -0.053 0.000 1.917 221 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 221 A C 2.393 180.031 177.584 0.090 0.000 1.182 221 A CA 2.137 54.138 52.037 -0.060 0.000 0.633 221 A CB -0.487 18.506 19.000 -0.013 0.000 0.819 221 A HN 0.517 nan 8.150 nan 0.000 0.448 222 R N -2.229 118.372 120.500 0.168 0.000 2.075 222 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 222 R C 2.017 178.450 176.300 0.222 0.000 1.126 222 R CA 1.444 57.676 56.100 0.221 0.000 0.963 222 R CB -0.472 30.004 30.300 0.293 0.000 0.858 222 R HN 0.585 nan 8.270 nan 0.000 0.435 223 F N 1.477 121.549 119.950 0.203 0.000 2.126 223 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 223 F C 1.916 177.803 175.800 0.145 0.000 1.096 223 F CA 1.425 59.538 58.000 0.188 0.000 1.255 223 F CB -0.103 38.986 39.000 0.148 0.000 0.997 223 F HN -0.102 nan 8.300 nan 0.000 0.479 224 I N -0.481 120.222 120.570 0.220 0.000 2.286 224 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 224 I C 2.298 178.514 176.117 0.166 0.000 1.115 224 I CA 0.817 62.276 61.300 0.264 0.000 1.392 224 I CB -0.530 37.558 38.000 0.148 0.000 1.065 224 I HN 0.235 nan 8.210 nan 0.000 0.418 225 L N 0.526 121.752 121.223 0.005 0.000 1.989 225 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 225 L C 2.660 179.343 176.870 -0.312 0.000 1.071 225 L CA 2.085 56.729 54.840 -0.327 0.000 0.749 225 L CB -0.988 40.669 42.059 -0.669 0.000 0.890 225 L HN 0.252 nan 8.230 nan 0.000 0.431 226 H N -0.585 118.342 119.070 -0.239 0.000 2.353 226 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 226 H C 2.444 177.547 175.328 -0.375 0.000 1.090 226 H CA 1.323 57.182 56.048 -0.316 0.000 1.327 226 H CB -0.084 29.479 29.762 -0.331 0.000 1.383 226 H HN 0.236 nan 8.280 nan 0.000 0.508 227 R N 0.626 120.868 120.500 -0.430 0.000 2.081 227 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 227 R C 2.555 178.660 176.300 -0.325 0.000 1.131 227 R CA 0.583 56.314 56.100 -0.616 0.000 0.960 227 R CB -0.851 28.670 30.300 -1.299 0.000 0.856 227 R HN 0.159 nan 8.270 nan 0.000 0.436 228 V N 0.332 120.221 119.914 -0.041 0.000 2.287 228 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 228 V C 2.577 178.760 176.094 0.149 0.000 1.053 228 V CA 1.906 64.311 62.300 0.174 0.000 1.027 228 V CB -0.551 31.412 31.823 0.233 0.000 0.646 228 V HN 0.344 nan 8.190 nan 0.000 0.447 229 C N -0.679 118.624 119.300 0.004 0.000 2.440 229 C HA -0.141 4.319 4.460 -0.000 0.000 0.278 229 C C 2.712 177.705 174.990 0.004 0.000 1.295 229 C CA 1.086 60.099 59.018 -0.008 0.000 1.738 229 C CB -0.919 26.759 27.740 -0.103 0.000 1.987 229 C HN 0.679 nan 8.230 nan 0.000 0.492 230 E N 1.105 121.263 120.200 -0.071 0.000 2.070 230 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 230 E C 1.422 177.970 176.600 -0.087 0.000 1.004 230 E CA 1.815 58.151 56.400 -0.105 0.000 0.805 230 E CB -0.139 29.452 29.700 -0.181 0.000 0.744 230 E HN 0.543 nan 8.360 nan 0.000 0.451 231 D N -0.433 119.911 120.400 -0.095 0.000 2.149 231 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 231 D C 1.280 177.446 176.300 -0.224 0.000 0.990 231 D CA 1.018 54.917 54.000 -0.169 0.000 0.839 231 D CB -0.283 40.381 40.800 -0.226 0.000 0.948 231 D HN 0.261 nan 8.370 nan 0.000 0.460 232 F N -0.421 119.468 119.950 -0.102 0.000 2.773 232 F HA 0.253 4.780 4.527 -0.000 0.000 0.304 232 F C 1.769 177.504 175.800 -0.108 0.000 1.129 232 F CA 0.231 58.166 58.000 -0.108 0.000 1.378 232 F CB 0.208 39.110 39.000 -0.163 0.000 1.095 232 F HN -0.018 nan 8.300 nan 0.000 0.565 233 G N 1.226 110.046 108.800 0.034 0.000 2.198 233 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 233 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 233 G C -0.004 174.892 174.900 -0.006 0.000 1.025 233 G CA 0.328 45.431 45.100 0.004 0.000 0.769 233 G HN 0.530 nan 8.290 nan 0.000 0.507 234 V N -3.153 116.736 119.914 -0.042 0.000 3.155 234 V HA 0.907 5.027 4.120 -0.000 0.000 0.313 234 V C 0.245 176.285 176.094 -0.089 0.000 1.162 234 V CA -1.890 60.356 62.300 -0.090 0.000 1.048 234 V CB 2.273 33.942 31.823 -0.257 0.000 1.092 234 V HN 0.295 nan 8.190 nan 0.000 0.447 235 I N 1.378 121.896 120.570 -0.087 0.000 2.509 235 I HA 0.760 4.930 4.170 -0.000 0.000 0.293 235 I C 0.217 176.286 176.117 -0.081 0.000 1.020 235 I CA -0.765 60.485 61.300 -0.083 0.000 1.088 235 I CB 1.907 39.856 38.000 -0.084 0.000 1.267 235 I HN 0.991 nan 8.210 nan 0.000 0.430 236 A N 4.113 126.882 122.820 -0.085 0.000 2.274 236 A HA 0.631 4.951 4.320 -0.000 0.000 0.309 236 A C -0.236 177.209 177.584 -0.233 0.000 1.226 236 A CA -0.344 51.604 52.037 -0.147 0.000 0.853 236 A CB 1.011 19.781 19.000 -0.384 0.000 1.146 236 A HN 0.608 nan 8.150 nan 0.000 0.518 237 T N 1.630 116.088 114.554 -0.160 0.000 2.823 237 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 237 T C -0.577 174.096 174.700 -0.045 0.000 0.998 237 T CA -0.297 61.701 62.100 -0.170 0.000 0.994 237 T CB -0.016 68.808 68.868 -0.072 0.000 0.960 237 T HN 0.346 nan 8.240 nan 0.000 0.448 238 F N 2.104 122.097 119.950 0.071 0.000 2.668 238 F HA 0.328 4.855 4.527 -0.000 0.000 0.297 238 F C 1.196 177.008 175.800 0.019 0.000 1.124 238 F CA -1.356 56.666 58.000 0.037 0.000 1.353 238 F CB -0.204 38.804 39.000 0.013 0.000 0.992 238 F HN 0.549 nan 8.300 nan 0.000 0.524 239 D N 3.538 124.031 120.400 0.155 0.000 2.425 239 D HA 0.014 4.654 4.640 -0.000 0.000 0.247 239 D C -1.533 174.819 176.300 0.087 0.000 1.147 239 D CA -1.257 52.802 54.000 0.098 0.000 0.879 239 D CB 1.975 42.804 40.800 0.047 0.000 1.179 239 D HN 0.020 nan 8.370 nan 0.000 0.456 240 P HA -0.085 nan 4.420 nan 0.000 0.225 240 P C 0.160 177.499 177.300 0.064 0.000 1.148 240 P CA 0.973 64.114 63.100 0.068 0.000 0.779 240 P CB 0.322 32.063 31.700 0.069 0.000 0.780 241 K N -0.056 120.378 120.400 0.057 0.000 3.050 241 K HA 0.246 4.566 4.320 -0.000 0.000 0.185 241 K C -2.056 174.566 176.600 0.037 0.000 1.147 241 K CA -1.698 54.622 56.287 0.055 0.000 0.916 241 K CB 0.520 33.060 32.500 0.068 0.000 1.119 241 K HN -0.175 nan 8.250 nan 0.000 0.605 242 P HA -0.052 nan 4.420 nan 0.000 0.219 242 P C 0.023 177.292 177.300 -0.052 0.000 1.150 242 P CA 0.712 63.790 63.100 -0.037 0.000 0.814 242 P CB 0.328 31.976 31.700 -0.086 0.000 0.787 243 I N 1.904 122.464 120.570 -0.016 0.000 2.411 243 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 243 I C -2.445 173.777 176.117 0.175 0.000 1.012 243 I CA -3.416 57.910 61.300 0.042 0.000 1.119 243 I CB 1.160 39.135 38.000 -0.042 0.000 1.261 243 I HN -0.149 nan 8.210 nan 0.000 0.448 244 P HA 0.354 nan 4.420 nan 0.000 0.272 244 P C 0.416 177.854 177.300 0.230 0.000 1.230 244 P CA 0.632 63.831 63.100 0.165 0.000 0.788 244 P CB 1.329 33.108 31.700 0.131 0.000 0.949 245 G N 1.782 110.662 108.800 0.133 0.000 2.445 245 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 245 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 245 G C -0.117 174.753 174.900 -0.050 0.000 1.217 245 G CA -0.264 44.877 45.100 0.069 0.000 1.002 245 G HN 0.626 nan 8.290 nan 0.000 0.574 246 N N 1.402 119.966 118.700 -0.227 0.000 3.210 246 N HA 0.356 5.096 4.740 -0.000 0.000 0.314 246 N C -1.196 173.778 175.510 -0.893 0.000 1.291 246 N CA 0.155 52.967 53.050 -0.396 0.000 1.202 246 N CB -0.750 37.487 38.487 -0.417 0.000 1.475 246 N HN 0.429 nan 8.380 nan 0.000 0.554 247 W N -0.016 121.100 121.300 -0.307 0.000 3.138 247 W HA 0.368 5.028 4.660 -0.000 0.000 0.331 247 W C -0.209 176.091 176.519 -0.365 0.000 1.166 247 W CA -1.020 56.218 57.345 -0.179 0.000 1.212 247 W CB 0.639 30.130 29.460 0.051 0.000 1.399 247 W HN -0.080 nan 8.180 nan 0.000 0.514 248 N N 0.872 119.614 118.700 0.071 0.000 2.492 248 N HA 0.365 5.105 4.740 -0.000 0.000 0.260 248 N C 0.510 176.059 175.510 0.066 0.000 1.215 248 N CA 0.428 53.501 53.050 0.038 0.000 0.923 248 N CB 0.715 39.282 38.487 0.132 0.000 1.092 248 N HN 0.614 nan 8.380 nan 0.000 0.448 249 G N -0.366 108.470 108.800 0.060 0.000 2.535 249 G HA2 0.585 4.545 3.960 -0.000 0.000 0.282 249 G HA3 0.585 4.545 3.960 -0.000 0.000 0.282 249 G C -1.070 173.865 174.900 0.059 0.000 1.350 249 G CA -0.375 44.765 45.100 0.067 0.000 1.039 249 G HN 0.634 nan 8.290 nan 0.000 0.509 250 A N -0.859 121.989 122.820 0.048 0.000 2.335 250 A HA 0.805 5.125 4.320 -0.000 0.000 0.304 250 A C 0.228 177.812 177.584 0.000 0.000 1.118 250 A CA 0.122 52.169 52.037 0.016 0.000 0.757 250 A CB 1.333 20.356 19.000 0.038 0.000 1.188 250 A HN 1.389 nan 8.150 nan 0.000 0.460 251 G N -0.833 107.932 108.800 -0.057 0.000 2.932 251 G HA2 0.496 4.456 3.960 -0.000 0.000 0.283 251 G HA3 0.496 4.456 3.960 -0.000 0.000 0.283 251 G C -0.678 174.100 174.900 -0.203 0.000 1.336 251 G CA -0.278 44.782 45.100 -0.066 0.000 1.056 251 G HN 1.194 nan 8.290 nan 0.000 0.522 252 C N 1.211 120.407 119.300 -0.173 0.000 3.465 252 C HA 0.443 4.903 4.460 -0.000 0.000 0.193 252 C C 0.353 175.262 174.990 -0.135 0.000 1.515 252 C CA -0.746 58.120 59.018 -0.254 0.000 1.340 252 C CB -2.299 25.253 27.740 -0.313 0.000 1.928 252 C HN 0.752 nan 8.230 nan 0.000 0.510 253 H N 1.599 120.601 119.070 -0.113 0.000 3.195 253 H HA 0.035 4.591 4.556 -0.000 0.000 0.302 253 H C 0.504 175.787 175.328 -0.076 0.000 0.950 253 H CA 0.632 56.643 56.048 -0.061 0.000 1.398 253 H CB 0.557 30.315 29.762 -0.006 0.000 1.377 253 H HN 0.433 nan 8.280 nan 0.000 0.572 254 T N 5.118 119.715 114.554 0.070 0.000 2.788 254 T HA 0.133 4.483 4.350 -0.000 0.000 0.296 254 T C 0.239 175.010 174.700 0.117 0.000 1.009 254 T CA -0.982 61.142 62.100 0.040 0.000 0.949 254 T CB 0.373 69.212 68.868 -0.048 0.000 0.946 254 T HN 0.553 nan 8.240 nan 0.000 0.453 255 N N 2.520 121.285 118.700 0.109 0.000 2.518 255 N HA 0.498 5.238 4.740 -0.000 0.000 0.283 255 N C -1.166 174.416 175.510 0.120 0.000 1.119 255 N CA -0.246 52.854 53.050 0.084 0.000 0.983 255 N CB 1.361 39.819 38.487 -0.049 0.000 1.139 255 N HN 0.437 nan 8.380 nan 0.000 0.465 256 F N 0.948 120.736 119.950 -0.270 0.000 2.581 256 F HA 0.429 4.956 4.527 -0.000 0.000 0.311 256 F C -0.947 174.644 175.800 -0.347 0.000 1.113 256 F CA -0.788 56.993 58.000 -0.365 0.000 0.935 256 F CB 1.421 40.156 39.000 -0.442 0.000 1.232 256 F HN 0.457 nan 8.300 nan 0.000 0.445 257 S N 2.776 117.909 115.700 -0.946 0.000 2.537 257 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 257 S C -0.948 173.088 174.600 -0.940 0.000 1.148 257 S CA -0.200 57.519 58.200 -0.802 0.000 0.868 257 S CB 1.431 64.466 63.200 -0.275 0.000 1.115 257 S HN 1.008 nan 8.310 nan 0.000 0.461 258 T N -0.345 113.783 114.554 -0.711 0.000 2.923 258 T HA 0.492 4.842 4.350 -0.000 0.000 0.281 258 T C 1.077 175.509 174.700 -0.447 0.000 0.995 258 T CA -0.772 61.028 62.100 -0.501 0.000 0.985 258 T CB 1.272 69.941 68.868 -0.332 0.000 1.114 258 T HN 0.801 nan 8.240 nan 0.000 0.548 259 K N 0.170 120.345 120.400 -0.376 0.000 2.044 259 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 259 K C 2.431 178.874 176.600 -0.261 0.000 1.049 259 K CA 1.546 57.633 56.287 -0.333 0.000 0.927 259 K CB -0.911 31.481 32.500 -0.180 0.000 0.713 259 K HN 0.700 nan 8.250 nan 0.000 0.443 260 A N 1.032 123.691 122.820 -0.269 0.000 1.908 260 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 260 A C 2.097 179.612 177.584 -0.115 0.000 1.181 260 A CA 1.871 53.731 52.037 -0.295 0.000 0.627 260 A CB -0.494 18.095 19.000 -0.685 0.000 0.818 260 A HN 0.388 nan 8.150 nan 0.000 0.445 261 M N -1.302 118.231 119.600 -0.112 0.000 2.358 261 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 261 M C 2.038 178.324 176.300 -0.024 0.000 1.064 261 M CA 1.178 56.483 55.300 0.008 0.000 1.093 261 M CB -0.165 32.410 32.600 -0.041 0.000 1.401 261 M HN 0.319 nan 8.290 nan 0.000 0.440 262 R N -0.227 120.206 120.500 -0.112 0.000 2.280 262 R HA 0.124 4.464 4.340 -0.000 0.000 0.195 262 R C 0.220 176.480 176.300 -0.065 0.000 0.935 262 R CA 0.144 56.180 56.100 -0.107 0.000 1.033 262 R CB 0.239 30.395 30.300 -0.241 0.000 0.964 262 R HN 0.443 nan 8.270 nan 0.000 0.489 263 E N 1.161 121.330 120.200 -0.051 0.000 2.345 263 E HA 0.035 4.385 4.350 -0.000 0.000 0.259 263 E C -0.320 176.290 176.600 0.017 0.000 1.117 263 E CA -0.556 55.833 56.400 -0.018 0.000 0.913 263 E CB 0.628 30.316 29.700 -0.019 0.000 1.057 263 E HN -0.058 nan 8.360 nan 0.000 0.432 264 E N 1.485 121.694 120.200 0.015 0.000 2.529 264 E HA -0.124 4.225 4.350 -0.000 0.000 0.259 264 E C -0.379 176.238 176.600 0.028 0.000 0.966 264 E CA 0.529 56.939 56.400 0.016 0.000 0.937 264 E CB -0.114 29.592 29.700 0.011 0.000 0.923 264 E HN 0.536 nan 8.360 nan 0.000 0.468 265 N N 0.981 119.688 118.700 0.012 0.000 2.747 265 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 265 N C 0.945 176.457 175.510 0.005 0.000 1.107 265 N CA 0.517 53.562 53.050 -0.007 0.000 0.707 265 N CB -0.969 37.505 38.487 -0.023 0.000 1.054 265 N HN 0.652 nan 8.380 nan 0.000 0.555 266 G N -0.205 108.631 108.800 0.059 0.000 2.509 266 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 266 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 266 G C 1.355 176.304 174.900 0.081 0.000 1.124 266 G CA 0.560 45.752 45.100 0.155 0.000 0.776 266 G HN 0.298 nan 8.290 nan 0.000 0.547 267 L N 0.990 122.215 121.223 0.003 0.000 2.129 267 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 267 L C 2.612 179.438 176.870 -0.074 0.000 1.087 267 L CA 2.119 56.948 54.840 -0.018 0.000 0.757 267 L CB -0.449 41.590 42.059 -0.033 0.000 0.896 267 L HN 0.271 nan 8.230 nan 0.000 0.434 268 K N -1.415 118.872 120.400 -0.188 0.000 2.059 268 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 268 K C 2.047 178.457 176.600 -0.316 0.000 1.050 268 K CA 2.382 58.467 56.287 -0.337 0.000 0.927 268 K CB -0.362 31.777 32.500 -0.601 0.000 0.714 268 K HN 0.412 nan 8.250 nan 0.000 0.447 269 Y N 0.437 120.737 120.300 0.001 0.000 2.337 269 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 269 Y C 2.054 177.978 175.900 0.040 0.000 1.123 269 Y CA 0.517 58.625 58.100 0.014 0.000 1.201 269 Y CB -0.179 38.283 38.460 0.003 0.000 1.011 269 Y HN 0.014 nan 8.280 nan 0.000 0.545 270 I N 0.225 120.900 120.570 0.176 0.000 2.163 270 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 270 I C 2.107 178.223 176.117 -0.001 0.000 1.085 270 I CA 1.696 63.095 61.300 0.165 0.000 1.347 270 I CB -0.287 37.815 38.000 0.171 0.000 1.044 270 I HN 0.253 nan 8.210 nan 0.000 0.408 271 E N 0.426 120.613 120.200 -0.022 0.000 2.106 271 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 271 E C 2.072 178.643 176.600 -0.049 0.000 0.984 271 E CA 0.964 57.330 56.400 -0.058 0.000 0.806 271 E CB 0.020 29.684 29.700 -0.059 0.000 0.750 271 E HN 0.495 nan 8.360 nan 0.000 0.458 272 E N 0.405 120.598 120.200 -0.011 0.000 2.110 272 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 272 E C 2.051 178.666 176.600 0.024 0.000 0.988 272 E CA 0.860 57.271 56.400 0.019 0.000 0.804 272 E CB -0.083 29.665 29.700 0.080 0.000 0.745 272 E HN 0.218 nan 8.360 nan 0.000 0.458 273 A N 1.188 124.033 122.820 0.042 0.000 1.898 273 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 273 A C 2.163 179.679 177.584 -0.113 0.000 1.181 273 A CA 0.938 53.011 52.037 0.060 0.000 0.620 273 A CB -0.479 18.676 19.000 0.258 0.000 0.819 273 A HN 0.117 nan 8.150 nan 0.000 0.442 274 I N -0.539 119.874 120.570 -0.261 0.000 2.252 274 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 274 I C 2.515 178.581 176.117 -0.085 0.000 1.102 274 I CA 1.684 62.856 61.300 -0.212 0.000 1.385 274 I CB -0.245 37.633 38.000 -0.202 0.000 1.064 274 I HN 0.438 nan 8.210 nan 0.000 0.414 275 E N 1.785 121.935 120.200 -0.083 0.000 2.058 275 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 275 E C 2.031 178.551 176.600 -0.134 0.000 0.997 275 E CA 1.759 58.104 56.400 -0.092 0.000 0.801 275 E CB -0.071 29.596 29.700 -0.056 0.000 0.746 275 E HN 0.298 nan 8.360 nan 0.000 0.450 276 K N -0.191 120.156 120.400 -0.088 0.000 2.057 276 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 276 K C 2.282 178.793 176.600 -0.149 0.000 1.049 276 K CA 1.448 57.688 56.287 -0.078 0.000 0.931 276 K CB -0.258 32.243 32.500 0.002 0.000 0.714 276 K HN 0.185 nan 8.250 nan 0.000 0.440 277 L N 1.278 122.397 121.223 -0.174 0.000 2.191 277 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 277 L C 2.459 178.933 176.870 -0.661 0.000 1.103 277 L CA 1.225 55.894 54.840 -0.284 0.000 0.769 277 L CB -0.588 41.421 42.059 -0.084 0.000 0.908 277 L HN 0.260 nan 8.230 nan 0.000 0.438 278 S N -0.675 114.467 115.700 -0.929 0.000 2.507 278 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 278 S C 1.659 175.867 174.600 -0.653 0.000 0.988 278 S CA 0.674 58.008 58.200 -1.444 0.000 0.944 278 S CB -0.176 62.513 63.200 -0.853 0.000 0.762 278 S HN 0.452 nan 8.310 nan 0.000 0.526 279 K N 0.103 120.279 120.400 -0.374 0.000 2.358 279 K HA 0.303 4.623 4.320 -0.000 0.000 0.197 279 K C 1.054 177.592 176.600 -0.104 0.000 1.025 279 K CA -0.028 56.146 56.287 -0.187 0.000 1.104 279 K CB 0.334 32.756 32.500 -0.130 0.000 0.855 279 K HN 0.172 nan 8.250 nan 0.000 0.531 280 R N -0.140 120.300 120.500 -0.100 0.000 2.698 280 R HA 0.083 4.423 4.340 -0.000 0.000 0.422 280 R C 0.595 176.982 176.300 0.144 0.000 1.073 280 R CA -0.016 56.114 56.100 0.049 0.000 1.054 280 R CB 0.127 30.474 30.300 0.079 0.000 1.373 280 R HN 0.147 nan 8.270 nan 0.000 0.593 281 H N 0.881 119.939 119.070 -0.020 0.000 2.267 281 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 281 H C 1.737 177.123 175.328 0.096 0.000 1.080 281 H CA 2.048 58.130 56.048 0.056 0.000 1.278 281 H CB 0.557 30.370 29.762 0.084 0.000 1.365 281 H HN 0.100 nan 8.280 nan 0.000 0.489 282 Q N -0.606 119.229 119.800 0.059 0.000 2.096 282 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 282 Q C 2.283 178.273 176.000 -0.017 0.000 0.982 282 Q CA 1.774 57.573 55.803 -0.006 0.000 0.850 282 Q CB -0.822 27.962 28.738 0.076 0.000 0.901 282 Q HN 0.638 nan 8.270 nan 0.000 0.422 283 Y N 1.094 121.365 120.300 -0.048 0.000 2.165 283 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 283 Y C 2.244 178.030 175.900 -0.190 0.000 1.155 283 Y CA 1.878 59.935 58.100 -0.071 0.000 1.164 283 Y CB -0.286 38.166 38.460 -0.013 0.000 0.978 283 Y HN 0.279 nan 8.280 nan 0.000 0.513 284 H N -0.945 117.970 119.070 -0.259 0.000 2.326 284 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 284 H C 2.284 177.038 175.328 -0.956 0.000 1.081 284 H CA 1.482 57.098 56.048 -0.721 0.000 1.334 284 H CB 0.006 29.365 29.762 -0.672 0.000 1.385 284 H HN 0.297 nan 8.280 nan 0.000 0.504 285 I N 1.265 121.530 120.570 -0.509 0.000 2.194 285 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 285 I C 2.353 178.354 176.117 -0.194 0.000 1.093 285 I CA 1.321 62.433 61.300 -0.313 0.000 1.355 285 I CB -0.813 37.038 38.000 -0.249 0.000 1.046 285 I HN 0.241 nan 8.210 nan 0.000 0.413 286 R N 0.382 120.747 120.500 -0.224 0.000 2.148 286 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 286 R C 2.111 178.296 176.300 -0.192 0.000 1.103 286 R CA 1.196 57.191 56.100 -0.174 0.000 0.983 286 R CB -0.236 29.960 30.300 -0.173 0.000 0.874 286 R HN 0.346 nan 8.270 nan 0.000 0.451 287 A N -0.286 122.345 122.820 -0.314 0.000 2.169 287 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 287 A C 0.816 178.493 177.584 0.156 0.000 1.153 287 A CA 0.662 52.590 52.037 -0.182 0.000 0.756 287 A CB 0.028 18.811 19.000 -0.361 0.000 0.813 287 A HN 0.226 nan 8.150 nan 0.000 0.471 288 Y N 0.097 120.343 120.300 -0.090 0.000 2.467 288 Y HA 0.245 4.795 4.550 -0.000 0.000 0.250 288 Y C -0.135 175.749 175.900 -0.028 0.000 1.155 288 Y CA -0.863 57.209 58.100 -0.046 0.000 1.249 288 Y CB 0.075 38.529 38.460 -0.011 0.000 1.146 288 Y HN 0.633 nan 8.280 nan 0.000 0.524 289 D N -3.117 117.357 120.400 0.124 0.000 2.602 289 D HA 0.327 4.966 4.640 -0.000 0.000 0.236 289 D C -2.735 173.605 176.300 0.067 0.000 1.209 289 D CA -2.100 51.947 54.000 0.078 0.000 0.831 289 D CB 1.860 42.705 40.800 0.075 0.000 1.478 289 D HN -0.320 nan 8.370 nan 0.000 0.438 290 P HA 0.073 nan 4.420 nan 0.000 0.242 290 P C -0.019 177.317 177.300 0.060 0.000 1.197 290 P CA 0.570 63.717 63.100 0.078 0.000 0.765 290 P CB 0.177 31.938 31.700 0.102 0.000 0.936 291 K N -0.366 120.066 120.400 0.053 0.000 2.699 291 K HA 0.378 4.698 4.320 -0.000 0.000 0.210 291 K C 0.814 177.433 176.600 0.032 0.000 1.076 291 K CA 0.119 56.431 56.287 0.042 0.000 1.109 291 K CB -0.274 32.253 32.500 0.045 0.000 0.862 291 K HN -0.001 nan 8.250 nan 0.000 0.470 292 G N 0.762 109.576 108.800 0.023 0.000 2.187 292 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 292 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 292 G C 0.728 175.629 174.900 0.001 0.000 1.000 292 G CA 0.556 45.656 45.100 0.001 0.000 0.718 292 G HN 0.633 nan 8.290 nan 0.000 0.519 293 G N -1.718 107.096 108.800 0.023 0.000 2.255 293 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.196 293 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.196 293 G C 1.179 176.106 174.900 0.045 0.000 0.998 293 G CA 0.579 45.698 45.100 0.031 0.000 0.656 293 G HN 1.039 nan 8.290 nan 0.000 0.490 294 L N 0.622 121.871 121.223 0.043 0.000 2.141 294 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 294 L C 2.426 179.328 176.870 0.054 0.000 1.094 294 L CA 1.583 56.451 54.840 0.047 0.000 0.763 294 L CB -0.299 41.785 42.059 0.042 0.000 0.908 294 L HN 0.094 nan 8.230 nan 0.000 0.437 295 D N -0.218 120.217 120.400 0.057 0.000 2.123 295 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 295 D C 1.899 178.242 176.300 0.071 0.000 0.976 295 D CA 0.936 54.974 54.000 0.062 0.000 0.831 295 D CB -0.209 40.630 40.800 0.064 0.000 0.974 295 D HN 0.158 nan 8.370 nan 0.000 0.469 296 N N 0.602 119.347 118.700 0.076 0.000 2.453 296 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 296 N C 1.523 177.087 175.510 0.089 0.000 1.041 296 N CA 0.563 53.666 53.050 0.088 0.000 0.900 296 N CB -0.018 38.531 38.487 0.103 0.000 0.961 296 N HN 0.065 nan 8.380 nan 0.000 0.443 297 A N 0.826 123.694 122.820 0.079 0.000 2.024 297 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 297 A C 2.156 179.793 177.584 0.088 0.000 1.164 297 A CA 1.122 53.208 52.037 0.081 0.000 0.643 297 A CB -0.221 18.821 19.000 0.070 0.000 0.806 297 A HN 0.286 nan 8.150 nan 0.000 0.451 298 R N -1.641 118.911 120.500 0.085 0.000 2.210 298 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 298 R C 2.296 178.658 176.300 0.103 0.000 1.010 298 R CA 0.933 57.087 56.100 0.089 0.000 1.008 298 R CB -0.049 30.297 30.300 0.076 0.000 0.923 298 R HN 0.590 nan 8.270 nan 0.000 0.469 299 R N 0.802 121.365 120.500 0.104 0.000 2.074 299 R HA 0.129 4.469 4.340 -0.000 0.000 0.218 299 R C 0.494 176.875 176.300 0.135 0.000 1.137 299 R CA 0.376 56.547 56.100 0.118 0.000 0.998 299 R CB 0.163 30.527 30.300 0.106 0.000 0.895 299 R HN 0.037 nan 8.270 nan 0.000 0.442 300 L N 3.055 124.351 121.223 0.121 0.000 2.382 300 L HA 0.094 4.434 4.340 -0.000 0.000 0.259 300 L C 0.683 177.617 176.870 0.106 0.000 1.291 300 L CA -0.035 54.873 54.840 0.114 0.000 1.176 300 L CB 0.718 42.848 42.059 0.118 0.000 1.373 300 L HN 0.479 nan 8.230 nan 0.000 0.426 301 T N -3.896 110.733 114.554 0.124 0.000 3.001 301 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 301 T C 1.380 176.076 174.700 -0.005 0.000 1.040 301 T CA 0.437 62.621 62.100 0.140 0.000 0.985 301 T CB 0.730 69.776 68.868 0.297 0.000 1.011 301 T HN 0.596 nan 8.240 nan 0.000 0.509 302 G N 0.749 109.507 108.800 -0.069 0.000 2.159 302 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.256 302 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.256 302 G C -0.127 174.492 174.900 -0.468 0.000 0.977 302 G CA 0.113 45.049 45.100 -0.273 0.000 0.652 302 G HN 0.574 nan 8.290 nan 0.000 0.531 303 F N -2.000 117.958 119.950 0.013 0.000 2.639 303 F HA 0.674 5.201 4.527 -0.000 0.000 0.339 303 F C 1.352 177.159 175.800 0.013 0.000 1.071 303 F CA -0.525 57.435 58.000 -0.066 0.000 0.994 303 F CB 0.982 39.904 39.000 -0.129 0.000 1.341 303 F HN 0.186 nan 8.300 nan 0.000 0.498 304 H N -0.301 118.902 119.070 0.221 0.000 2.770 304 H HA -0.164 4.392 4.556 -0.000 0.000 0.309 304 H C -0.398 174.980 175.328 0.085 0.000 1.206 304 H CA 0.723 56.842 56.048 0.117 0.000 1.147 304 H CB -1.627 28.206 29.762 0.119 0.000 1.422 304 H HN 0.617 nan 8.280 nan 0.000 0.420 305 E N -1.702 118.563 120.200 0.109 0.000 2.416 305 E HA -0.203 4.146 4.350 -0.000 0.000 0.249 305 E C 0.072 176.713 176.600 0.069 0.000 1.124 305 E CA 0.840 57.276 56.400 0.061 0.000 0.732 305 E CB -1.453 28.283 29.700 0.060 0.000 1.286 305 E HN 0.713 nan 8.360 nan 0.000 0.394 306 T N -2.756 111.833 114.554 0.058 0.000 2.916 306 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 306 T C 0.188 174.879 174.700 -0.016 0.000 1.064 306 T CA -0.283 61.846 62.100 0.049 0.000 1.011 306 T CB 2.152 71.082 68.868 0.105 0.000 1.152 306 T HN 0.211 nan 8.240 nan 0.000 0.510 307 S N 1.497 117.188 115.700 -0.015 0.000 2.672 307 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 307 S C 0.074 174.663 174.600 -0.018 0.000 1.207 307 S CA -1.002 57.169 58.200 -0.048 0.000 1.002 307 S CB 0.547 63.716 63.200 -0.052 0.000 0.998 307 S HN 0.883 nan 8.310 nan 0.000 0.542 308 N N 0.431 119.102 118.700 -0.047 0.000 2.520 308 N HA 0.069 4.809 4.740 -0.000 0.000 0.273 308 N C 0.940 176.488 175.510 0.064 0.000 1.155 308 N CA -0.211 52.833 53.050 -0.010 0.000 0.967 308 N CB 0.663 39.121 38.487 -0.048 0.000 1.092 308 N HN 0.809 nan 8.380 nan 0.000 0.457 309 I N 3.409 124.041 120.570 0.103 0.000 2.423 309 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 309 I C 1.173 177.446 176.117 0.260 0.000 1.151 309 I CA 1.069 62.474 61.300 0.175 0.000 1.421 309 I CB 0.030 38.108 38.000 0.131 0.000 1.079 309 I HN 0.541 nan 8.210 nan 0.000 0.431 310 N N 0.501 119.289 118.700 0.147 0.000 2.463 310 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 310 N C -0.419 175.092 175.510 0.002 0.000 1.078 310 N CA 0.632 53.753 53.050 0.120 0.000 0.902 310 N CB 0.092 38.619 38.487 0.066 0.000 0.970 310 N HN 0.365 nan 8.380 nan 0.000 0.451 311 D N 0.514 120.870 120.400 -0.072 0.000 2.462 311 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 311 D C -0.834 175.312 176.300 -0.256 0.000 1.122 311 D CA -0.477 53.425 54.000 -0.162 0.000 0.864 311 D CB 1.055 41.801 40.800 -0.090 0.000 1.098 311 D HN -0.045 nan 8.370 nan 0.000 0.541 312 F N 2.734 122.362 119.950 -0.537 0.000 2.538 312 F HA 0.167 4.694 4.527 -0.000 0.000 0.371 312 F C 0.428 176.130 175.800 -0.162 0.000 1.087 312 F CA 0.293 58.081 58.000 -0.352 0.000 1.250 312 F CB 0.499 39.314 39.000 -0.309 0.000 1.110 312 F HN 0.205 nan 8.300 nan 0.000 0.570 313 S N 4.145 119.426 115.700 -0.698 0.000 2.547 313 S HA 0.906 5.376 4.470 -0.000 0.000 0.270 313 S C -1.162 173.115 174.600 -0.539 0.000 1.150 313 S CA -0.658 57.304 58.200 -0.397 0.000 0.850 313 S CB 1.337 64.403 63.200 -0.224 0.000 1.118 313 S HN 1.074 nan 8.310 nan 0.000 0.461 314 A N 0.334 122.999 122.820 -0.258 0.000 2.469 314 A HA 1.069 5.389 4.320 -0.000 0.000 0.299 314 A C 0.015 177.537 177.584 -0.103 0.000 1.098 314 A CA -0.498 51.428 52.037 -0.186 0.000 0.737 314 A CB 1.495 20.432 19.000 -0.106 0.000 1.312 314 A HN 2.157 nan 8.150 nan 0.000 0.414 315 G N -0.854 107.898 108.800 -0.080 0.000 2.616 315 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 315 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 315 G C -1.473 173.402 174.900 -0.042 0.000 1.489 315 G CA -0.443 44.622 45.100 -0.057 0.000 0.836 315 G HN 1.086 nan 8.290 nan 0.000 0.527 316 V N 1.555 121.448 119.914 -0.034 0.000 2.508 316 V HA 0.422 4.542 4.120 -0.000 0.000 0.281 316 V C 1.478 177.556 176.094 -0.027 0.000 1.041 316 V CA 1.150 63.433 62.300 -0.027 0.000 1.016 316 V CB 0.579 32.386 31.823 -0.027 0.000 0.984 316 V HN 2.482 nan 8.190 nan 0.000 0.478 317 A N 4.399 127.207 122.820 -0.020 0.000 2.826 317 A HA -0.213 4.107 4.320 -0.000 0.000 0.274 317 A C 0.666 178.234 177.584 -0.026 0.000 1.443 317 A CA 1.175 53.203 52.037 -0.016 0.000 0.833 317 A CB -1.869 17.123 19.000 -0.014 0.000 1.023 317 A HN 0.889 nan 8.150 nan 0.000 0.600 318 N N -0.109 118.569 118.700 -0.036 0.000 2.609 318 N HA 0.351 5.091 4.740 -0.000 0.000 0.234 318 N C 0.783 176.256 175.510 -0.062 0.000 1.001 318 N CA -0.593 52.427 53.050 -0.051 0.000 0.926 318 N CB 0.319 38.770 38.487 -0.061 0.000 1.130 318 N HN 0.456 nan 8.380 nan 0.000 0.510 319 R N 1.041 121.507 120.500 -0.056 0.000 2.328 319 R HA 0.114 4.453 4.340 -0.000 0.000 0.200 319 R C 0.557 176.819 176.300 -0.064 0.000 0.983 319 R CA 0.299 56.363 56.100 -0.060 0.000 1.062 319 R CB 0.272 30.549 30.300 -0.039 0.000 0.956 319 R HN 0.333 nan 8.270 nan 0.000 0.479 320 S N -0.114 115.540 115.700 -0.076 0.000 2.523 320 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 320 S C 0.441 174.977 174.600 -0.107 0.000 0.996 320 S CA -0.313 57.834 58.200 -0.088 0.000 0.921 320 S CB 0.826 63.968 63.200 -0.098 0.000 0.829 320 S HN 0.361 nan 8.310 nan 0.000 0.495 321 A N 0.935 123.685 122.820 -0.117 0.000 2.286 321 A HA 0.604 4.924 4.320 -0.000 0.000 0.286 321 A C 1.271 178.752 177.584 -0.172 0.000 1.097 321 A CA -0.390 51.551 52.037 -0.159 0.000 0.821 321 A CB 0.363 19.267 19.000 -0.160 0.000 1.076 321 A HN 0.230 nan 8.150 nan 0.000 0.490 322 S N 0.149 115.694 115.700 -0.258 0.000 2.353 322 S HA -0.058 4.411 4.470 -0.000 0.000 0.222 322 S C 0.691 175.191 174.600 -0.168 0.000 1.035 322 S CA 1.051 59.111 58.200 -0.233 0.000 1.025 322 S CB -0.324 62.605 63.200 -0.451 0.000 0.902 322 S HN 0.579 nan 8.310 nan 0.000 0.440 323 I N 1.419 121.842 120.570 -0.245 0.000 2.441 323 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 323 I C 0.089 176.178 176.117 -0.046 0.000 0.994 323 I CA -0.830 60.440 61.300 -0.050 0.000 1.144 323 I CB 1.378 39.366 38.000 -0.020 0.000 1.314 323 I HN 0.148 nan 8.210 nan 0.000 0.445 324 R N 6.401 126.918 120.500 0.028 0.000 2.494 324 R HA 0.695 5.035 4.340 -0.000 0.000 0.305 324 R C -1.406 174.942 176.300 0.079 0.000 0.959 324 R CA -0.523 55.586 56.100 0.016 0.000 0.864 324 R CB 1.396 31.689 30.300 -0.011 0.000 1.159 324 R HN 0.587 nan 8.270 nan 0.000 0.446 325 I N 6.431 127.024 120.570 0.039 0.000 2.297 325 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 325 I C -1.975 174.134 176.117 -0.013 0.000 1.033 325 I CA -2.587 58.731 61.300 0.029 0.000 1.253 325 I CB 1.536 39.541 38.000 0.008 0.000 1.396 325 I HN 0.460 nan 8.210 nan 0.000 0.476 326 P HA 0.030 nan 4.420 nan 0.000 0.267 326 P C 0.647 177.914 177.300 -0.054 0.000 1.200 326 P CA -0.134 62.939 63.100 -0.045 0.000 0.772 326 P CB 0.672 32.315 31.700 -0.096 0.000 0.855 327 R N 1.537 122.022 120.500 -0.025 0.000 2.094 327 R HA -0.180 4.159 4.340 -0.000 0.000 0.239 327 R C 1.714 177.994 176.300 -0.032 0.000 1.137 327 R CA 2.470 58.557 56.100 -0.022 0.000 0.943 327 R CB -1.015 29.282 30.300 -0.006 0.000 0.850 327 R HN 0.433 nan 8.270 nan 0.000 0.433 328 T N 0.224 114.760 114.554 -0.031 0.000 2.685 328 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 328 T C 1.738 176.400 174.700 -0.063 0.000 1.034 328 T CA 1.733 63.813 62.100 -0.033 0.000 1.149 328 T CB -0.189 68.669 68.868 -0.018 0.000 0.860 328 T HN 0.087 nan 8.240 nan 0.000 0.449 329 V N 0.883 120.723 119.914 -0.123 0.000 2.453 329 V HA -0.030 4.090 4.120 -0.000 0.000 0.247 329 V C 2.813 178.861 176.094 -0.077 0.000 1.048 329 V CA 1.789 64.004 62.300 -0.142 0.000 1.049 329 V CB -1.231 30.431 31.823 -0.268 0.000 0.672 329 V HN 0.590 nan 8.190 nan 0.000 0.457 330 G N -0.831 107.932 108.800 -0.062 0.000 2.418 330 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 330 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 330 G C 1.501 176.382 174.900 -0.032 0.000 1.158 330 G CA 0.537 45.613 45.100 -0.040 0.000 0.771 330 G HN 0.441 nan 8.290 nan 0.000 0.545 331 Q N 0.442 120.225 119.800 -0.029 0.000 2.046 331 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 331 Q C 2.361 178.350 176.000 -0.018 0.000 0.975 331 Q CA 1.295 57.086 55.803 -0.019 0.000 0.836 331 Q CB -0.348 28.382 28.738 -0.013 0.000 0.896 331 Q HN 0.621 nan 8.270 nan 0.000 0.428 332 E N 0.515 120.703 120.200 -0.020 0.000 2.358 332 E HA -0.049 4.300 4.350 -0.000 0.000 0.195 332 E C -0.081 176.510 176.600 -0.016 0.000 1.010 332 E CA -0.010 56.382 56.400 -0.014 0.000 0.856 332 E CB 0.127 29.821 29.700 -0.009 0.000 0.795 332 E HN 0.210 nan 8.360 nan 0.000 0.504 333 K N 0.454 120.840 120.400 -0.024 0.000 3.160 333 K HA -0.240 4.080 4.320 -0.000 0.000 0.280 333 K C -0.663 175.927 176.600 -0.015 0.000 1.154 333 K CA 1.142 57.415 56.287 -0.024 0.000 0.822 333 K CB -1.458 31.028 32.500 -0.024 0.000 1.239 333 K HN 0.233 nan 8.250 nan 0.000 0.489 334 K N -2.178 118.212 120.400 -0.017 0.000 2.575 334 K HA 0.736 5.056 4.320 -0.000 0.000 0.279 334 K C 0.233 176.819 176.600 -0.023 0.000 0.969 334 K CA -0.761 55.523 56.287 -0.005 0.000 0.868 334 K CB 2.289 34.791 32.500 0.004 0.000 1.457 334 K HN 0.103 nan 8.250 nan 0.000 0.426 335 G N 0.414 109.210 108.800 -0.007 0.000 2.061 335 G HA2 0.079 4.038 3.960 -0.000 0.000 0.059 335 G HA3 0.079 4.038 3.960 -0.000 0.000 0.059 335 G C -1.870 173.075 174.900 0.075 0.000 1.013 335 G CA -0.086 45.022 45.100 0.013 0.000 1.185 335 G HN 1.092 nan 8.290 nan 0.000 0.410 336 Y N -0.445 119.871 120.300 0.027 0.000 2.597 336 Y HA 0.804 5.354 4.550 -0.000 0.000 0.340 336 Y C -0.475 175.493 175.900 0.113 0.000 1.097 336 Y CA -1.920 56.175 58.100 -0.009 0.000 1.037 336 Y CB 0.832 39.265 38.460 -0.045 0.000 1.305 336 Y HN 1.089 nan 8.280 nan 0.000 0.463 337 F N -0.449 119.634 119.950 0.220 0.000 2.497 337 F HA 0.738 5.265 4.527 -0.000 0.000 0.331 337 F C -0.431 175.561 175.800 0.320 0.000 1.060 337 F CA -1.196 56.920 58.000 0.193 0.000 0.989 337 F CB 1.751 40.844 39.000 0.155 0.000 1.245 337 F HN 0.690 nan 8.300 nan 0.000 0.486 338 E N 1.679 122.135 120.200 0.427 0.000 2.145 338 E HA 0.109 4.458 4.350 -0.000 0.000 0.262 338 E C -1.678 175.106 176.600 0.307 0.000 0.883 338 E CA -0.719 55.854 56.400 0.289 0.000 0.748 338 E CB 0.941 30.768 29.700 0.211 0.000 1.140 338 E HN 0.716 nan 8.360 nan 0.000 0.417 339 D N 4.115 124.698 120.400 0.304 0.000 2.339 339 D HA 0.100 4.740 4.640 -0.000 0.000 0.241 339 D C 0.344 176.721 176.300 0.129 0.000 1.183 339 D CA -0.044 54.131 54.000 0.291 0.000 0.859 339 D CB 0.638 41.670 40.800 0.387 0.000 1.067 339 D HN 0.464 nan 8.370 nan 0.000 0.484 340 R N 2.740 123.263 120.500 0.039 0.000 2.334 340 R HA 0.185 4.525 4.340 -0.000 0.000 0.216 340 R C 1.636 177.980 176.300 0.072 0.000 0.905 340 R CA -0.016 56.017 56.100 -0.111 0.000 1.064 340 R CB 0.677 30.785 30.300 -0.318 0.000 1.046 340 R HN 0.298 nan 8.270 nan 0.000 0.508 341 R N 0.544 121.143 120.500 0.166 0.000 2.119 341 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 341 R C -1.691 174.742 176.300 0.222 0.000 1.088 341 R CA 0.143 56.397 56.100 0.257 0.000 0.984 341 R CB -0.941 29.622 30.300 0.439 0.000 0.884 341 R HN 0.085 nan 8.270 nan 0.000 0.447 342 P HA -0.026 nan 4.420 nan 0.000 0.268 342 P C -0.262 177.011 177.300 -0.046 0.000 1.204 342 P CA 0.430 63.409 63.100 -0.201 0.000 0.768 342 P CB 1.109 32.488 31.700 -0.535 0.000 0.842 343 S N 2.702 118.398 115.700 -0.006 0.000 2.573 343 S HA 0.185 4.655 4.470 -0.000 0.000 0.277 343 S C 1.702 176.251 174.600 -0.086 0.000 1.346 343 S CA 0.126 58.322 58.200 -0.005 0.000 1.034 343 S CB 0.020 63.239 63.200 0.031 0.000 0.879 343 S HN 0.460 nan 8.310 nan 0.000 0.528 344 A N 3.563 126.342 122.820 -0.068 0.000 1.978 344 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 344 A C 1.629 179.113 177.584 -0.167 0.000 1.170 344 A CA 1.890 53.845 52.037 -0.137 0.000 0.636 344 A CB -0.771 18.215 19.000 -0.023 0.000 0.810 344 A HN 0.960 nan 8.150 nan 0.000 0.448 345 N N 0.160 118.844 118.700 -0.027 0.000 2.314 345 N HA 0.029 4.769 4.740 -0.000 0.000 0.200 345 N C 0.545 176.035 175.510 -0.033 0.000 1.135 345 N CA 0.363 53.429 53.050 0.026 0.000 0.835 345 N CB -1.811 36.761 38.487 0.142 0.000 0.989 345 N HN 0.592 nan 8.380 nan 0.000 0.478 346 C N -0.524 118.704 119.300 -0.121 0.000 2.745 346 C HA 0.348 4.808 4.460 -0.000 0.000 0.387 346 C C 0.513 175.397 174.990 -0.176 0.000 1.312 346 C CA -1.251 57.698 59.018 -0.115 0.000 2.204 346 C CB 0.144 27.777 27.740 -0.179 0.000 2.686 346 C HN 0.413 nan 8.230 nan 0.000 0.705 347 D N 2.453 122.821 120.400 -0.054 0.000 2.329 347 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 347 D C -1.240 174.974 176.300 -0.143 0.000 1.088 347 D CA -2.144 51.875 54.000 0.032 0.000 0.835 347 D CB 1.557 42.565 40.800 0.346 0.000 1.078 347 D HN 0.416 nan 8.370 nan 0.000 0.495 348 P HA -0.131 nan 4.420 nan 0.000 0.219 348 P C 1.339 178.471 177.300 -0.281 0.000 1.146 348 P CA 0.743 63.568 63.100 -0.458 0.000 0.808 348 P CB 0.046 31.343 31.700 -0.671 0.000 0.779 349 F N 0.498 120.476 119.950 0.047 0.000 2.234 349 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 349 F C 2.880 178.680 175.800 0.000 0.000 1.087 349 F CA 1.294 59.321 58.000 0.045 0.000 1.340 349 F CB -1.542 37.541 39.000 0.139 0.000 1.031 349 F HN 0.004 nan 8.300 nan 0.000 0.500 350 S N -0.063 115.744 115.700 0.179 0.000 2.357 350 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 350 S C 2.212 176.835 174.600 0.038 0.000 1.031 350 S CA 1.285 59.541 58.200 0.092 0.000 0.982 350 S CB -0.596 62.655 63.200 0.086 0.000 0.853 350 S HN 0.064 nan 8.310 nan 0.000 0.458 351 V N 2.323 122.221 119.914 -0.028 0.000 2.261 351 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 351 V C 3.046 179.071 176.094 -0.115 0.000 1.047 351 V CA 2.278 64.532 62.300 -0.076 0.000 1.015 351 V CB -1.646 29.981 31.823 -0.327 0.000 0.642 351 V HN 0.861 nan 8.190 nan 0.000 0.446 352 T N -1.545 112.834 114.554 -0.292 0.000 2.867 352 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 352 T C 1.747 176.362 174.700 -0.141 0.000 1.057 352 T CA 1.753 63.540 62.100 -0.522 0.000 1.136 352 T CB -0.336 67.984 68.868 -0.914 0.000 0.874 352 T HN 0.630 nan 8.240 nan 0.000 0.466 353 E N 1.445 121.636 120.200 -0.015 0.000 2.072 353 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 353 E C 2.444 179.096 176.600 0.087 0.000 0.985 353 E CA 0.886 57.327 56.400 0.068 0.000 0.801 353 E CB -0.476 29.275 29.700 0.086 0.000 0.750 353 E HN 0.634 nan 8.360 nan 0.000 0.452 354 A N 1.159 124.015 122.820 0.060 0.000 1.902 354 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 354 A C 2.209 179.898 177.584 0.175 0.000 1.181 354 A CA 1.103 53.166 52.037 0.042 0.000 0.623 354 A CB -0.705 18.140 19.000 -0.258 0.000 0.818 354 A HN 0.327 nan 8.150 nan 0.000 0.443 355 L N -0.367 120.983 121.223 0.212 0.000 2.079 355 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 355 L C 2.365 179.295 176.870 0.099 0.000 1.081 355 L CA 0.785 55.745 54.840 0.200 0.000 0.752 355 L CB -0.431 41.576 42.059 -0.086 0.000 0.896 355 L HN 0.335 nan 8.230 nan 0.000 0.433 356 I N -0.347 120.288 120.570 0.109 0.000 2.233 356 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 356 I C 2.664 178.880 176.117 0.165 0.000 1.093 356 I CA 1.373 62.773 61.300 0.166 0.000 1.380 356 I CB -1.068 37.048 38.000 0.194 0.000 1.067 356 I HN 0.231 nan 8.210 nan 0.000 0.413 357 R N 0.033 120.622 120.500 0.147 0.000 2.091 357 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 357 R C 2.261 178.628 176.300 0.112 0.000 1.136 357 R CA 2.069 58.238 56.100 0.114 0.000 0.959 357 R CB -0.511 29.849 30.300 0.100 0.000 0.856 357 R HN 0.334 nan 8.270 nan 0.000 0.437 358 T N -0.404 114.261 114.554 0.185 0.000 2.896 358 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 358 T C 1.918 176.723 174.700 0.175 0.000 1.050 358 T CA 1.083 63.297 62.100 0.190 0.000 1.140 358 T CB -0.050 69.046 68.868 0.381 0.000 0.877 358 T HN 0.363 nan 8.240 nan 0.000 0.457 359 C N 0.274 119.716 119.300 0.236 0.000 2.527 359 C HA 0.381 4.840 4.460 -0.000 0.000 0.280 359 C C 2.463 177.592 174.990 0.232 0.000 1.353 359 C CA -0.075 59.108 59.018 0.275 0.000 1.749 359 C CB -0.840 27.183 27.740 0.473 0.000 2.088 359 C HN 0.471 nan 8.230 nan 0.000 0.508 360 L N -0.416 120.934 121.223 0.211 0.000 2.467 360 L HA 0.218 4.558 4.340 -0.000 0.000 0.213 360 L C 1.968 178.899 176.870 0.103 0.000 1.053 360 L CA 0.726 55.661 54.840 0.158 0.000 0.847 360 L CB -0.324 41.840 42.059 0.176 0.000 1.075 360 L HN 0.223 nan 8.230 nan 0.000 0.479 361 L N -0.255 121.026 121.223 0.097 0.000 2.567 361 L HA 0.135 4.475 4.340 -0.000 0.000 0.225 361 L C 0.235 177.132 176.870 0.044 0.000 1.119 361 L CA -0.006 54.872 54.840 0.063 0.000 0.871 361 L CB -0.131 41.964 42.059 0.060 0.000 1.036 361 L HN 0.362 nan 8.230 nan 0.000 0.459 362 N N 0.726 119.456 118.700 0.051 0.000 2.747 362 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 362 N C 0.004 175.513 175.510 -0.000 0.000 1.107 362 N CA 0.787 53.855 53.050 0.029 0.000 0.707 362 N CB -1.221 37.282 38.487 0.026 0.000 1.054 362 N HN 0.536 nan 8.380 nan 0.000 0.555 363 E N 0.322 120.513 120.200 -0.015 0.000 2.408 363 E HA 0.326 4.676 4.350 -0.000 0.000 0.259 363 E C 0.980 177.523 176.600 -0.095 0.000 1.110 363 E CA 0.527 56.889 56.400 -0.063 0.000 0.929 363 E CB 0.684 30.325 29.700 -0.099 0.000 0.971 363 E HN 0.451 nan 8.360 nan 0.000 0.438 364 T N 0.000 114.487 114.554 -0.112 0.000 3.816 364 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 364 T CA 0.000 62.036 62.100 -0.106 0.000 1.349 364 T CB 0.000 68.832 68.868 -0.061 0.000 0.612 364 T HN 0.000 nan 8.240 nan 0.000 0.658