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_A 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 LLNETG 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 0.000 175.496 175.510 -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 38.481 38.487 -0.010 0.000 1.341 11 K N 1.313 121.688 120.400 -0.042 0.000 2.228 11 K HA 0.044 4.363 4.320 -0.000 0.000 0.202 11 K C 1.731 178.316 176.600 -0.025 0.000 1.051 11 K CA 1.042 57.298 56.287 -0.052 0.000 0.960 11 K CB -0.241 32.197 32.500 -0.103 0.000 0.743 11 K HN 0.690 nan 8.250 nan 0.000 0.458 12 G N 2.136 110.926 108.800 -0.018 0.000 2.418 12 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 12 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 12 G C 1.661 176.571 174.900 0.015 0.000 1.158 12 G CA 0.594 45.690 45.100 -0.006 0.000 0.771 12 G HN 0.186 nan 8.290 nan 0.000 0.545 13 I N 0.481 121.072 120.570 0.035 0.000 2.179 13 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 13 I C 2.649 178.865 176.117 0.164 0.000 1.088 13 I CA 1.550 62.903 61.300 0.089 0.000 1.357 13 I CB -0.258 37.804 38.000 0.104 0.000 1.051 13 I HN 0.110 nan 8.210 nan 0.000 0.409 14 K N 0.687 121.154 120.400 0.111 0.000 2.103 14 K HA -0.285 4.034 4.320 -0.000 0.000 0.207 14 K C 2.274 178.951 176.600 0.127 0.000 1.048 14 K CA 1.690 58.051 56.287 0.123 0.000 0.930 14 K CB -0.036 32.481 32.500 0.028 0.000 0.716 14 K HN 0.125 nan 8.250 nan 0.000 0.444 15 Q N 0.587 120.423 119.800 0.060 0.000 2.119 15 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 15 Q C 1.861 177.876 176.000 0.025 0.000 0.972 15 Q CA 1.272 57.093 55.803 0.030 0.000 0.847 15 Q CB -0.104 28.633 28.738 -0.001 0.000 0.903 15 Q HN 0.182 nan 8.270 nan 0.000 0.433 16 V N -0.073 119.846 119.914 0.008 0.000 2.287 16 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 16 V C 1.766 177.805 176.094 -0.092 0.000 1.053 16 V CA 2.006 64.262 62.300 -0.072 0.000 1.027 16 V CB -0.784 30.945 31.823 -0.156 0.000 0.646 16 V HN 0.369 nan 8.190 nan 0.000 0.447 17 Y N -1.223 119.073 120.300 -0.008 0.000 2.242 17 Y HA -0.140 4.409 4.550 -0.001 0.000 0.291 17 Y C 2.545 178.444 175.900 -0.000 0.000 1.137 17 Y CA 1.157 59.255 58.100 -0.003 0.000 1.181 17 Y CB -0.336 38.123 38.460 -0.003 0.000 0.989 17 Y HN 0.141 nan 8.280 nan 0.000 0.527 18 M N -0.870 118.816 119.600 0.144 0.000 2.557 18 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 18 M C 1.765 178.091 176.300 0.044 0.000 1.086 18 M CA 0.987 56.337 55.300 0.083 0.000 1.096 18 M CB -1.007 31.629 32.600 0.060 0.000 1.424 18 M HN 0.116 nan 8.290 nan 0.000 0.488 19 S N 0.501 116.215 115.700 0.023 0.000 2.489 19 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 19 S C 0.959 175.562 174.600 0.005 0.000 0.995 19 S CA 0.061 58.263 58.200 0.003 0.000 0.934 19 S CB -0.214 62.975 63.200 -0.018 0.000 0.771 19 S HN 0.408 nan 8.310 nan 0.000 0.522 20 L N 3.909 125.141 121.223 0.015 0.000 2.513 20 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 20 L C -1.963 174.922 176.870 0.026 0.000 1.187 20 L CA -1.469 53.380 54.840 0.016 0.000 0.895 20 L CB -0.273 41.807 42.059 0.035 0.000 1.147 20 L HN 0.049 nan 8.230 nan 0.000 0.483 21 P HA -0.030 nan 4.420 nan 0.000 0.268 21 P C -0.230 177.087 177.300 0.028 0.000 1.204 21 P CA -0.237 62.876 63.100 0.022 0.000 0.768 21 P CB 0.690 32.399 31.700 0.015 0.000 0.842 22 Q N 2.298 122.117 119.800 0.032 0.000 2.354 22 Q HA 0.225 4.565 4.340 -0.000 0.000 0.203 22 Q C 0.873 176.890 176.000 0.029 0.000 0.933 22 Q CA 0.494 56.318 55.803 0.035 0.000 0.901 22 Q CB -0.070 28.693 28.738 0.042 0.000 1.007 22 Q HN 0.601 nan 8.270 nan 0.000 0.495 23 G N 0.559 109.373 108.800 0.024 0.000 2.484 23 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.225 23 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.225 23 G C 0.123 175.034 174.900 0.018 0.000 1.250 23 G CA 0.026 45.137 45.100 0.019 0.000 0.926 23 G HN 0.086 nan 8.290 nan 0.000 0.581 24 E N 0.962 121.171 120.200 0.014 0.000 2.216 24 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 24 E C 1.279 177.886 176.600 0.012 0.000 0.988 24 E CA 1.555 57.961 56.400 0.011 0.000 0.834 24 E CB -0.074 29.630 29.700 0.007 0.000 0.772 24 E HN 0.504 nan 8.360 nan 0.000 0.479 25 K N 0.413 120.821 120.400 0.014 0.000 2.168 25 K HA 0.454 4.773 4.320 -0.000 0.000 0.258 25 K C -0.041 176.572 176.600 0.021 0.000 1.010 25 K CA -0.261 56.034 56.287 0.013 0.000 0.929 25 K CB 1.548 34.055 32.500 0.011 0.000 0.998 25 K HN -0.002 nan 8.250 nan 0.000 0.479 26 V N 1.697 121.623 119.914 0.021 0.000 2.789 26 V HA 0.238 4.358 4.120 -0.000 0.000 0.311 26 V C -0.562 175.557 176.094 0.042 0.000 1.073 26 V CA -0.991 61.329 62.300 0.034 0.000 0.921 26 V CB 2.012 33.853 31.823 0.029 0.000 1.009 26 V HN 0.607 nan 8.190 nan 0.000 0.426 27 Q N 2.298 122.138 119.800 0.066 0.000 2.257 27 Q HA 0.760 5.100 4.340 -0.000 0.000 0.255 27 Q C -0.361 175.709 176.000 0.117 0.000 0.920 27 Q CA -0.395 55.460 55.803 0.087 0.000 0.927 27 Q CB 2.089 30.889 28.738 0.103 0.000 1.229 27 Q HN 0.926 nan 8.270 nan 0.000 0.433 28 A N 3.418 126.326 122.820 0.147 0.000 2.291 28 A HA 0.536 4.855 4.320 -0.000 0.000 0.311 28 A C -0.855 176.940 177.584 0.351 0.000 1.224 28 A CA -0.627 51.545 52.037 0.224 0.000 0.821 28 A CB 0.641 19.799 19.000 0.263 0.000 1.172 28 A HN 0.842 nan 8.150 nan 0.000 0.494 29 M N 3.657 123.441 119.600 0.307 0.000 2.063 29 M HA 0.500 4.979 4.480 -0.000 0.000 0.348 29 M C -1.733 174.783 176.300 0.360 0.000 1.180 29 M CA -0.360 55.142 55.300 0.336 0.000 1.059 29 M CB 0.212 32.953 32.600 0.235 0.000 1.544 29 M HN 0.627 nan 8.290 nan 0.000 0.447 30 Y N 5.479 125.930 120.300 0.251 0.000 2.316 30 Y HA 0.491 5.041 4.550 -0.000 0.000 0.331 30 Y C -0.232 175.796 175.900 0.213 0.000 1.083 30 Y CA -0.481 57.781 58.100 0.269 0.000 1.206 30 Y CB 0.702 39.416 38.460 0.425 0.000 1.195 30 Y HN 0.560 nan 8.280 nan 0.000 0.497 31 I N 3.949 124.637 120.570 0.197 0.000 2.509 31 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 31 I C -1.014 175.191 176.117 0.147 0.000 1.020 31 I CA -0.679 60.574 61.300 -0.079 0.000 1.088 31 I CB 1.388 39.143 38.000 -0.407 0.000 1.267 31 I HN 0.739 nan 8.210 nan 0.000 0.430 32 W N 5.468 126.639 121.300 -0.215 0.000 3.075 32 W HA 0.773 5.432 4.660 -0.001 0.000 0.334 32 W C -2.119 174.240 176.519 -0.267 0.000 1.243 32 W CA -1.033 56.170 57.345 -0.236 0.000 1.170 32 W CB 0.380 29.677 29.460 -0.273 0.000 1.452 32 W HN 0.104 nan 8.180 nan 0.000 0.572 33 I N 3.413 123.905 120.570 -0.130 0.000 2.365 33 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 33 I C 0.411 176.496 176.117 -0.053 0.000 1.004 33 I CA -0.289 60.855 61.300 -0.260 0.000 1.311 33 I CB 0.590 38.343 38.000 -0.412 0.000 1.401 33 I HN 0.525 nan 8.210 nan 0.000 0.491 34 D N 4.286 124.627 120.400 -0.099 0.000 2.507 34 D HA 0.162 4.802 4.640 -0.000 0.000 0.280 34 D C 1.334 177.671 176.300 0.062 0.000 1.219 34 D CA -0.516 53.495 54.000 0.018 0.000 1.085 34 D CB 0.316 41.081 40.800 -0.058 0.000 1.134 34 D HN 0.527 nan 8.370 nan 0.000 0.583 35 G N -1.996 106.858 108.800 0.089 0.000 2.598 35 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 35 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 35 G C 1.294 176.228 174.900 0.056 0.000 1.131 35 G CA 1.193 46.342 45.100 0.082 0.000 0.785 35 G HN 0.687 nan 8.290 nan 0.000 0.539 36 T N -3.113 111.467 114.554 0.044 0.000 3.081 36 T HA 0.332 4.682 4.350 -0.000 0.000 0.255 36 T C 2.086 176.826 174.700 0.067 0.000 1.113 36 T CA 0.988 63.117 62.100 0.048 0.000 1.082 36 T CB -0.027 68.865 68.868 0.039 0.000 0.939 36 T HN 1.167 nan 8.240 nan 0.000 0.506 37 G N 1.046 109.883 108.800 0.061 0.000 2.189 37 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.267 37 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.267 37 G C 0.675 175.680 174.900 0.175 0.000 0.975 37 G CA 0.715 45.869 45.100 0.090 0.000 0.644 37 G HN 0.604 nan 8.290 nan 0.000 0.537 38 E N -0.677 119.622 120.200 0.164 0.000 2.399 38 E HA 0.256 4.606 4.350 -0.000 0.000 0.206 38 E C 1.589 178.325 176.600 0.227 0.000 0.812 38 E CA 0.150 56.718 56.400 0.281 0.000 1.138 38 E CB 0.493 30.314 29.700 0.203 0.000 1.140 38 E HN 0.432 nan 8.360 nan 0.000 0.536 39 G N 1.685 110.525 108.800 0.066 0.000 2.432 39 G HA2 0.444 4.404 3.960 -0.000 0.000 0.257 39 G HA3 0.444 4.404 3.960 -0.000 0.000 0.257 39 G C -0.481 174.366 174.900 -0.089 0.000 1.238 39 G CA -0.310 44.775 45.100 -0.024 0.000 0.838 39 G HN -0.061 nan 8.290 nan 0.000 0.547 40 L N 2.120 123.288 121.223 -0.091 0.000 2.322 40 L HA 0.620 4.960 4.340 -0.000 0.000 0.279 40 L C 0.327 176.998 176.870 -0.331 0.000 1.036 40 L CA -0.964 53.785 54.840 -0.152 0.000 0.807 40 L CB 1.546 43.695 42.059 0.150 0.000 1.226 40 L HN 0.396 nan 8.230 nan 0.000 0.433 41 R N 1.510 121.579 120.500 -0.719 0.000 2.888 41 R HA 0.792 5.131 4.340 -0.000 0.000 0.266 41 R C -1.078 174.549 176.300 -1.121 0.000 1.020 41 R CA -0.593 54.906 56.100 -1.002 0.000 0.963 41 R CB 2.056 31.386 30.300 -1.617 0.000 1.197 41 R HN 0.873 nan 8.270 nan 0.000 0.481 42 C N -1.036 117.793 119.300 -0.786 0.000 3.285 42 C HA 0.818 5.278 4.460 -0.000 0.000 0.325 42 C C -1.332 173.645 174.990 -0.021 0.000 1.304 42 C CA -0.937 57.854 59.018 -0.378 0.000 1.319 42 C CB 2.060 29.711 27.740 -0.148 0.000 1.640 42 C HN 0.988 nan 8.230 nan 0.000 0.477 43 K N 0.622 121.169 120.400 0.245 0.000 2.578 43 K HA 0.832 5.152 4.320 -0.000 0.000 0.287 43 K C -1.266 175.568 176.600 0.390 0.000 1.010 43 K CA -0.306 56.130 56.287 0.248 0.000 0.889 43 K CB 1.649 34.250 32.500 0.168 0.000 1.514 43 K HN 0.723 nan 8.250 nan 0.000 0.424 44 T N 1.124 115.899 114.554 0.369 0.000 2.863 44 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 44 T C -1.071 173.806 174.700 0.294 0.000 1.009 44 T CA -0.986 61.319 62.100 0.342 0.000 0.989 44 T CB 1.055 70.053 68.868 0.216 0.000 1.004 44 T HN 0.676 nan 8.240 nan 0.000 0.455 45 R N 0.359 120.904 120.500 0.076 0.000 2.807 45 R HA 0.708 5.047 4.340 -0.000 0.000 0.276 45 R C -1.154 175.092 176.300 -0.089 0.000 0.979 45 R CA -0.835 55.158 56.100 -0.179 0.000 0.928 45 R CB 0.882 30.697 30.300 -0.809 0.000 1.191 45 R HN 0.438 nan 8.270 nan 0.000 0.471 46 T N 3.418 117.921 114.554 -0.085 0.000 2.817 46 T HA 0.356 4.705 4.350 -0.000 0.000 0.293 46 T C 0.144 174.801 174.700 -0.072 0.000 0.964 46 T CA -0.399 61.675 62.100 -0.044 0.000 1.085 46 T CB 0.538 69.392 68.868 -0.024 0.000 0.921 46 T HN 0.306 nan 8.240 nan 0.000 0.502 47 L N 2.095 123.295 121.223 -0.038 0.000 2.322 47 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 47 L C 0.811 177.668 176.870 -0.022 0.000 1.012 47 L CA -0.999 53.816 54.840 -0.041 0.000 0.815 47 L CB 1.309 43.356 42.059 -0.021 0.000 1.295 47 L HN 0.481 nan 8.230 nan 0.000 0.438 48 D N -0.271 120.114 120.400 -0.024 0.000 2.317 48 D HA 0.002 4.641 4.640 -0.000 0.000 0.211 48 D C 0.418 176.714 176.300 -0.007 0.000 0.966 48 D CA 0.700 54.691 54.000 -0.015 0.000 0.876 48 D CB 0.381 41.170 40.800 -0.018 0.000 0.927 48 D HN 0.559 nan 8.370 nan 0.000 0.519 49 S N -1.314 114.383 115.700 -0.006 0.000 2.615 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 49 S C -0.795 173.806 174.600 0.002 0.000 1.161 49 S CA -1.081 57.118 58.200 -0.001 0.000 0.817 49 S CB 2.443 65.640 63.200 -0.004 0.000 1.131 49 S HN -0.050 nan 8.310 nan 0.000 0.467 50 E N 2.058 122.260 120.200 0.003 0.000 2.290 50 E HA 0.334 4.683 4.350 -0.000 0.000 0.277 50 E C -2.221 174.377 176.600 -0.003 0.000 1.035 50 E CA -1.902 54.500 56.400 0.004 0.000 0.873 50 E CB 0.446 30.149 29.700 0.005 0.000 1.029 50 E HN 0.400 nan 8.360 nan 0.000 0.419 51 P HA 0.148 nan 4.420 nan 0.000 0.280 51 P C -0.592 176.695 177.300 -0.022 0.000 1.244 51 P CA -0.277 62.816 63.100 -0.012 0.000 0.784 51 P CB 1.360 33.054 31.700 -0.011 0.000 0.913 52 K N 0.747 121.132 120.400 -0.025 0.000 2.354 52 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 52 K C 0.236 176.811 176.600 -0.042 0.000 1.045 52 K CA 0.597 56.865 56.287 -0.031 0.000 1.026 52 K CB 0.021 32.506 32.500 -0.025 0.000 0.866 52 K HN 0.641 nan 8.250 nan 0.000 0.530 53 C N -2.949 116.327 119.300 -0.041 0.000 2.994 53 C HA 0.408 4.867 4.460 -0.000 0.000 0.304 53 C C 1.701 176.659 174.990 -0.054 0.000 1.273 53 C CA -1.349 57.639 59.018 -0.050 0.000 1.537 53 C CB 0.975 28.693 27.740 -0.036 0.000 2.001 53 C HN -0.008 nan 8.230 nan 0.000 0.471 54 V N 1.287 121.160 119.914 -0.069 0.000 2.490 54 V HA -0.149 3.970 4.120 -0.000 0.000 0.250 54 V C 2.313 178.382 176.094 -0.042 0.000 1.061 54 V CA 2.223 64.480 62.300 -0.071 0.000 1.064 54 V CB -0.558 31.214 31.823 -0.086 0.000 0.670 54 V HN 0.938 nan 8.190 nan 0.000 0.461 55 E N -0.066 120.117 120.200 -0.028 0.000 2.265 55 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 55 E C 2.005 178.601 176.600 -0.007 0.000 0.996 55 E CA 1.280 57.673 56.400 -0.012 0.000 0.832 55 E CB -0.150 29.543 29.700 -0.011 0.000 0.756 55 E HN 0.761 nan 8.360 nan 0.000 0.491 56 E N 0.200 120.393 120.200 -0.013 0.000 2.418 56 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 56 E C 0.274 176.877 176.600 0.005 0.000 1.026 56 E CA -0.042 56.354 56.400 -0.006 0.000 0.862 56 E CB 0.109 29.802 29.700 -0.012 0.000 0.799 56 E HN 0.136 nan 8.360 nan 0.000 0.518 57 L N 2.816 124.043 121.223 0.008 0.000 2.367 57 L HA 0.193 4.532 4.340 -0.000 0.000 0.275 57 L C -1.976 174.949 176.870 0.091 0.000 1.129 57 L CA -2.014 52.852 54.840 0.043 0.000 0.839 57 L CB 0.111 42.166 42.059 -0.006 0.000 1.133 57 L HN -0.105 nan 8.230 nan 0.000 0.453 58 P HA 0.113 nan 4.420 nan 0.000 0.274 58 P C -0.577 176.853 177.300 0.216 0.000 1.237 58 P CA -0.537 62.623 63.100 0.100 0.000 0.793 58 P CB 0.550 32.257 31.700 0.011 0.000 0.977 59 E N 0.054 120.367 120.200 0.187 0.000 2.436 59 E HA 0.042 4.392 4.350 -0.000 0.000 0.262 59 E C -0.689 176.117 176.600 0.344 0.000 1.063 59 E CA 0.487 57.049 56.400 0.271 0.000 0.944 59 E CB 0.336 30.159 29.700 0.204 0.000 0.950 59 E HN 0.425 nan 8.360 nan 0.000 0.444 60 W N 1.783 123.161 121.300 0.129 0.000 3.483 60 W HA 0.330 4.990 4.660 -0.001 0.000 0.378 60 W C -1.267 175.229 176.519 -0.039 0.000 1.097 60 W CA -0.422 56.902 57.345 -0.034 0.000 1.075 60 W CB 0.673 29.963 29.460 -0.283 0.000 1.534 60 W HN 0.662 nan 8.180 nan 0.000 0.610 61 N N 0.652 119.182 118.700 -0.283 0.000 2.961 61 N HA 0.485 5.224 4.740 -0.000 0.000 0.245 61 N C -1.573 173.580 175.510 -0.596 0.000 1.404 61 N CA -0.447 52.370 53.050 -0.387 0.000 0.880 61 N CB 2.422 40.688 38.487 -0.368 0.000 1.461 61 N HN 0.354 nan 8.380 nan 0.000 0.510 62 F N -1.627 117.930 119.950 -0.655 0.000 2.726 62 F HA 0.526 5.053 4.527 -0.001 0.000 0.324 62 F C -0.830 174.776 175.800 -0.323 0.000 1.140 62 F CA -1.071 56.592 58.000 -0.561 0.000 0.964 62 F CB 0.878 39.463 39.000 -0.692 0.000 1.399 62 F HN 0.309 nan 8.300 nan 0.000 0.491 63 D N 0.900 121.240 120.400 -0.101 0.000 2.435 63 D HA 0.241 4.880 4.640 -0.000 0.000 0.230 63 D C 1.348 177.590 176.300 -0.097 0.000 1.215 63 D CA 0.205 54.118 54.000 -0.145 0.000 0.947 63 D CB 0.852 41.646 40.800 -0.009 0.000 1.048 63 D HN 0.829 nan 8.370 nan 0.000 0.512 64 G N 2.228 110.756 108.800 -0.454 0.000 2.485 64 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.221 64 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.221 64 G C 1.513 176.418 174.900 0.008 0.000 1.115 64 G CA 1.076 46.055 45.100 -0.202 0.000 0.751 64 G HN 0.549 nan 8.290 nan 0.000 0.567 65 S N -0.063 115.616 115.700 -0.035 0.000 2.447 65 S HA 0.018 4.488 4.470 -0.000 0.000 0.233 65 S C 2.056 176.677 174.600 0.035 0.000 1.006 65 S CA 1.487 59.684 58.200 -0.005 0.000 0.957 65 S CB -0.114 63.065 63.200 -0.034 0.000 0.773 65 S HN 0.143 nan 8.310 nan 0.000 0.507 66 S N 1.087 116.831 115.700 0.074 0.000 2.556 66 S HA 0.151 4.620 4.470 -0.000 0.000 0.216 66 S C 1.186 175.861 174.600 0.123 0.000 0.970 66 S CA 0.519 58.771 58.200 0.087 0.000 0.912 66 S CB 0.399 63.650 63.200 0.085 0.000 0.790 66 S HN 0.894 nan 8.310 nan 0.000 0.504 67 T N -0.962 113.702 114.554 0.185 0.000 3.288 67 T HA 0.406 4.756 4.350 -0.000 0.000 0.293 67 T C 0.498 175.290 174.700 0.153 0.000 1.008 67 T CA -0.355 61.861 62.100 0.193 0.000 0.929 67 T CB -0.342 68.737 68.868 0.351 0.000 1.152 67 T HN 0.156 nan 8.240 nan 0.000 0.517 68 L N 0.263 121.551 121.223 0.107 0.000 3.730 68 L HA -0.240 4.100 4.340 -0.000 0.000 0.410 68 L C 0.653 177.576 176.870 0.087 0.000 1.234 68 L CA 0.868 55.754 54.840 0.076 0.000 0.911 68 L CB -1.314 40.780 42.059 0.058 0.000 1.942 68 L HN 0.554 nan 8.230 nan 0.000 0.860 69 Q N -1.478 118.383 119.800 0.102 0.000 2.157 69 Q HA 0.209 4.549 4.340 -0.000 0.000 0.235 69 Q C 0.492 176.519 176.000 0.046 0.000 0.803 69 Q CA 0.664 56.524 55.803 0.096 0.000 0.967 69 Q CB 1.367 30.208 28.738 0.172 0.000 1.150 69 Q HN 0.639 nan 8.270 nan 0.000 0.482 70 S N -0.850 114.857 115.700 0.012 0.000 2.661 70 S HA 0.396 4.865 4.470 -0.000 0.000 0.268 70 S C -1.478 173.096 174.600 -0.043 0.000 1.162 70 S CA -1.091 57.093 58.200 -0.026 0.000 0.817 70 S CB 1.604 64.766 63.200 -0.064 0.000 1.141 70 S HN -0.019 nan 8.310 nan 0.000 0.477 71 E N 0.049 120.205 120.200 -0.073 0.000 2.214 71 E HA 0.390 4.739 4.350 -0.000 0.000 0.274 71 E C 1.225 177.776 176.600 -0.081 0.000 0.977 71 E CA -0.446 55.911 56.400 -0.071 0.000 0.827 71 E CB 1.261 30.910 29.700 -0.085 0.000 1.130 71 E HN 0.874 nan 8.360 nan 0.000 0.394 72 G N 1.739 110.501 108.800 -0.062 0.000 2.469 72 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 72 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 72 G C 1.434 176.290 174.900 -0.073 0.000 1.136 72 G CA 1.379 46.443 45.100 -0.061 0.000 0.759 72 G HN 0.515 nan 8.290 nan 0.000 0.562 73 S N -0.828 114.826 115.700 -0.077 0.000 2.489 73 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 73 S C 1.074 175.615 174.600 -0.098 0.000 0.995 73 S CA 0.744 58.898 58.200 -0.078 0.000 0.934 73 S CB 0.128 63.284 63.200 -0.072 0.000 0.771 73 S HN 0.270 nan 8.310 nan 0.000 0.522 74 N N 0.794 119.420 118.700 -0.124 0.000 2.697 74 N HA 0.267 5.007 4.740 -0.000 0.000 0.253 74 N C 0.203 175.622 175.510 -0.152 0.000 1.604 74 N CA 0.304 53.265 53.050 -0.150 0.000 0.772 74 N CB 0.980 39.331 38.487 -0.226 0.000 1.267 74 N HN 0.251 nan 8.380 nan 0.000 0.510 75 S N -1.110 114.503 115.700 -0.144 0.000 2.468 75 S HA 0.139 4.609 4.470 -0.000 0.000 0.226 75 S C 0.230 174.678 174.600 -0.253 0.000 1.051 75 S CA -0.044 58.056 58.200 -0.168 0.000 0.943 75 S CB -0.032 63.086 63.200 -0.136 0.000 0.810 75 S HN 0.249 nan 8.310 nan 0.000 0.509 76 D N 2.333 122.574 120.400 -0.265 0.000 2.583 76 D HA 0.286 4.925 4.640 -0.000 0.000 0.232 76 D C -0.267 175.748 176.300 -0.476 0.000 1.128 76 D CA 1.132 54.899 54.000 -0.388 0.000 0.859 76 D CB 0.122 40.714 40.800 -0.345 0.000 1.169 76 D HN 0.346 nan 8.370 nan 0.000 0.481 77 M N 1.219 120.386 119.600 -0.722 0.000 2.591 77 M HA 0.342 4.821 4.480 -0.000 0.000 0.306 77 M C -0.940 175.045 176.300 -0.525 0.000 1.190 77 M CA -0.976 53.952 55.300 -0.620 0.000 0.889 77 M CB 1.744 33.870 32.600 -0.790 0.000 1.728 77 M HN 0.232 nan 8.290 nan 0.000 0.458 78 Y N 1.667 121.903 120.300 -0.106 0.000 2.299 78 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 78 Y C -0.326 175.649 175.900 0.124 0.000 1.164 78 Y CA -0.311 57.799 58.100 0.017 0.000 1.234 78 Y CB 0.698 39.198 38.460 0.067 0.000 1.219 78 Y HN 0.429 nan 8.280 nan 0.000 0.497 79 L N 4.085 125.470 121.223 0.270 0.000 2.287 79 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 79 L C -1.023 176.061 176.870 0.356 0.000 1.022 79 L CA -0.852 54.150 54.840 0.271 0.000 0.814 79 L CB 1.193 43.367 42.059 0.193 0.000 1.217 79 L HN 0.332 nan 8.230 nan 0.000 0.420 80 V N 4.750 124.867 119.914 0.339 0.000 2.357 80 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 80 V C -2.148 174.063 176.094 0.196 0.000 1.018 80 V CA -1.980 60.477 62.300 0.261 0.000 0.841 80 V CB 1.606 33.578 31.823 0.249 0.000 0.991 80 V HN 0.566 nan 8.190 nan 0.000 0.437 81 P HA 0.079 nan 4.420 nan 0.000 0.262 81 P C 0.247 177.573 177.300 0.043 0.000 1.182 81 P CA 0.554 63.660 63.100 0.011 0.000 0.761 81 P CB 0.993 32.662 31.700 -0.052 0.000 0.795 82 A N 3.419 126.263 122.820 0.040 0.000 1.995 82 A HA 0.624 4.943 4.320 -0.000 0.000 0.200 82 A C 0.588 178.197 177.584 0.042 0.000 1.566 82 A CA 0.930 53.005 52.037 0.063 0.000 0.895 82 A CB -0.077 18.981 19.000 0.096 0.000 1.046 82 A HN 0.539 nan 8.150 nan 0.000 0.523 83 A N -0.282 122.562 122.820 0.040 0.000 2.408 83 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 83 A C -0.748 176.760 177.584 -0.127 0.000 1.040 83 A CA -0.181 51.837 52.037 -0.032 0.000 0.707 83 A CB 0.766 19.845 19.000 0.131 0.000 1.235 83 A HN 0.485 nan 8.150 nan 0.000 0.418 84 M N 2.579 121.974 119.600 -0.342 0.000 2.404 84 M HA 0.838 5.318 4.480 -0.000 0.000 0.338 84 M C -1.859 174.083 176.300 -0.598 0.000 1.150 84 M CA -0.314 54.813 55.300 -0.288 0.000 1.016 84 M CB 0.800 33.283 32.600 -0.194 0.000 1.672 84 M HN 0.639 nan 8.290 nan 0.000 0.448 85 F N 1.331 121.247 119.950 -0.056 0.000 2.650 85 F HA 0.578 5.105 4.527 -0.001 0.000 0.320 85 F C -0.229 175.546 175.800 -0.042 0.000 1.091 85 F CA -0.919 57.041 58.000 -0.067 0.000 0.962 85 F CB 1.590 40.542 39.000 -0.080 0.000 1.363 85 F HN 0.450 nan 8.300 nan 0.000 0.482 86 R N 0.557 121.146 120.500 0.148 0.000 2.539 86 R HA 0.183 4.523 4.340 -0.000 0.000 0.275 86 R C -0.952 175.447 176.300 0.166 0.000 1.077 86 R CA -0.469 55.676 56.100 0.075 0.000 1.097 86 R CB 0.340 30.562 30.300 -0.129 0.000 1.018 86 R HN 0.413 nan 8.270 nan 0.000 0.483 87 D N 3.594 124.112 120.400 0.198 0.000 2.359 87 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 87 D C -1.688 174.685 176.300 0.121 0.000 1.118 87 D CA -2.249 51.859 54.000 0.181 0.000 0.844 87 D CB 1.441 42.369 40.800 0.213 0.000 1.059 87 D HN 0.261 nan 8.370 nan 0.000 0.493 88 P HA 0.013 nan 4.420 nan 0.000 0.245 88 P C 0.948 177.905 177.300 -0.572 0.000 1.206 88 P CA 0.193 63.030 63.100 -0.438 0.000 0.781 88 P CB 0.067 31.446 31.700 -0.534 0.000 0.994 89 F N 0.607 120.553 119.950 -0.007 0.000 2.387 89 F HA 0.208 4.735 4.527 -0.001 0.000 0.294 89 F C 2.385 178.177 175.800 -0.013 0.000 1.093 89 F CA 0.784 58.773 58.000 -0.017 0.000 1.420 89 F CB -0.468 38.546 39.000 0.022 0.000 1.086 89 F HN -0.171 nan 8.300 nan 0.000 0.531 90 R N -0.434 120.158 120.500 0.153 0.000 2.419 90 R HA 0.219 4.559 4.340 -0.000 0.000 0.235 90 R C -0.201 176.142 176.300 0.071 0.000 0.899 90 R CA -0.176 55.993 56.100 0.114 0.000 1.048 90 R CB 0.500 30.889 30.300 0.148 0.000 1.182 90 R HN -0.026 nan 8.270 nan 0.000 0.544 91 K N 0.798 121.231 120.400 0.055 0.000 1.814 91 K HA -0.133 4.187 4.320 -0.000 0.000 0.820 91 K C -1.257 175.467 176.600 0.207 0.000 2.437 91 K CA 0.540 56.898 56.287 0.118 0.000 1.524 91 K CB -0.415 32.095 32.500 0.016 0.000 2.773 91 K HN 0.027 nan 8.250 nan 0.000 0.164 92 D N 2.020 122.585 120.400 0.275 0.000 2.525 92 D HA 0.014 4.653 4.640 -0.000 0.000 0.235 92 D C -1.530 174.832 176.300 0.102 0.000 1.137 92 D CA -0.471 53.620 54.000 0.150 0.000 0.868 92 D CB 0.355 41.225 40.800 0.116 0.000 1.180 92 D HN 0.224 nan 8.370 nan 0.000 0.465 93 P HA 0.133 nan 4.420 nan 0.000 0.274 93 P C -0.499 176.840 177.300 0.065 0.000 1.673 93 P CA -0.378 62.756 63.100 0.057 0.000 1.193 93 P CB 0.533 32.256 31.700 0.039 0.000 1.571 94 N N 1.489 120.245 118.700 0.093 0.000 2.483 94 N HA 0.249 4.989 4.740 -0.000 0.000 0.269 94 N C 0.273 175.853 175.510 0.116 0.000 1.209 94 N CA 0.105 53.218 53.050 0.106 0.000 0.969 94 N CB 1.071 39.632 38.487 0.123 0.000 1.173 94 N HN -0.029 nan 8.380 nan 0.000 0.475 95 K N 1.043 121.516 120.400 0.121 0.000 2.426 95 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 95 K C -0.608 176.078 176.600 0.143 0.000 0.941 95 K CA -0.527 55.827 56.287 0.111 0.000 0.808 95 K CB 1.947 34.486 32.500 0.065 0.000 1.265 95 K HN 0.383 nan 8.250 nan 0.000 0.432 96 L N 1.247 122.562 121.223 0.153 0.000 2.325 96 L HA 0.602 4.941 4.340 -0.000 0.000 0.278 96 L C -0.461 176.467 176.870 0.097 0.000 1.023 96 L CA -1.297 53.629 54.840 0.144 0.000 0.811 96 L CB 1.792 43.962 42.059 0.185 0.000 1.249 96 L HN 0.129 nan 8.230 nan 0.000 0.431 97 V N 3.731 123.646 119.914 0.000 0.000 2.419 97 V HA 0.269 4.388 4.120 -0.000 0.000 0.287 97 V C -0.286 175.779 176.094 -0.049 0.000 1.017 97 V CA -0.500 61.738 62.300 -0.103 0.000 0.844 97 V CB 1.758 33.308 31.823 -0.456 0.000 1.011 97 V HN 0.476 nan 8.190 nan 0.000 0.429 98 L N 5.432 126.692 121.223 0.062 0.000 2.367 98 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 98 L C -0.131 176.786 176.870 0.078 0.000 1.129 98 L CA 0.800 55.696 54.840 0.093 0.000 0.839 98 L CB 0.630 42.808 42.059 0.197 0.000 1.133 98 L HN 0.776 nan 8.230 nan 0.000 0.453 99 C N 3.570 122.936 119.300 0.110 0.000 2.529 99 C HA 0.510 4.969 4.460 -0.000 0.000 0.329 99 C C 0.005 175.066 174.990 0.119 0.000 1.194 99 C CA -0.873 58.225 59.018 0.132 0.000 1.779 99 C CB 1.550 29.411 27.740 0.202 0.000 2.322 99 C HN 0.784 nan 8.230 nan 0.000 0.500 100 E N 0.680 120.955 120.200 0.124 0.000 2.266 100 E HA 0.462 4.811 4.350 -0.000 0.000 0.277 100 E C -1.009 175.621 176.600 0.051 0.000 1.018 100 E CA -0.268 56.150 56.400 0.030 0.000 0.840 100 E CB 1.401 31.120 29.700 0.032 0.000 1.082 100 E HN 0.407 nan 8.360 nan 0.000 0.395 101 V N 4.003 123.840 119.914 -0.129 0.000 2.472 101 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 101 V C -0.567 175.314 176.094 -0.355 0.000 1.037 101 V CA -0.352 61.930 62.300 -0.031 0.000 0.908 101 V CB 0.397 32.272 31.823 0.086 0.000 0.985 101 V HN 0.498 nan 8.190 nan 0.000 0.454 102 F N 2.138 122.134 119.950 0.077 0.000 2.603 102 F HA 0.601 5.127 4.527 -0.001 0.000 0.317 102 F C 0.407 176.261 175.800 0.090 0.000 1.066 102 F CA -1.036 56.981 58.000 0.027 0.000 0.941 102 F CB 1.870 40.835 39.000 -0.057 0.000 1.291 102 F HN 0.297 nan 8.300 nan 0.000 0.472 103 K N 0.281 120.810 120.400 0.215 0.000 2.179 103 K HA 0.173 4.492 4.320 -0.000 0.000 0.238 103 K C 0.797 177.489 176.600 0.153 0.000 1.033 103 K CA -0.464 55.904 56.287 0.134 0.000 0.926 103 K CB 0.382 32.911 32.500 0.049 0.000 1.151 103 K HN 0.751 nan 8.250 nan 0.000 0.492 104 Y N 0.524 120.875 120.300 0.084 0.000 2.193 104 Y HA -0.263 4.287 4.550 -0.001 0.000 0.285 104 Y C 1.201 177.188 175.900 0.146 0.000 1.166 104 Y CA 1.624 59.775 58.100 0.084 0.000 1.181 104 Y CB -0.609 37.848 38.460 -0.005 0.000 0.976 104 Y HN 0.579 nan 8.280 nan 0.000 0.520 105 N N 0.720 118.898 118.700 -0.870 0.000 2.313 105 N HA 0.022 4.762 4.740 -0.000 0.000 0.207 105 N C 0.198 175.537 175.510 -0.285 0.000 1.141 105 N CA 0.366 53.069 53.050 -0.579 0.000 0.830 105 N CB -0.344 37.678 38.487 -0.775 0.000 1.008 105 N HN 0.577 nan 8.380 nan 0.000 0.481 106 R N -1.373 119.008 120.500 -0.199 0.000 3.977 106 R HA -0.173 4.167 4.340 -0.000 0.000 0.428 106 R C -0.442 175.795 176.300 -0.104 0.000 1.079 106 R CA 0.857 56.799 56.100 -0.263 0.000 1.269 106 R CB -1.305 28.758 30.300 -0.396 0.000 1.856 106 R HN 0.395 nan 8.270 nan 0.000 0.551 107 R N 1.107 121.568 120.500 -0.065 0.000 2.615 107 R HA 0.220 4.559 4.340 -0.000 0.000 0.270 107 R C -2.240 174.114 176.300 0.090 0.000 1.081 107 R CA -1.747 54.353 56.100 -0.000 0.000 1.154 107 R CB 0.128 30.389 30.300 -0.065 0.000 1.063 107 R HN -0.142 nan 8.270 nan 0.000 0.519 108 P HA -0.029 nan 4.420 nan 0.000 0.266 108 P C -0.631 176.550 177.300 -0.198 0.000 1.195 108 P CA 0.211 63.108 63.100 -0.338 0.000 0.768 108 P CB 0.496 31.964 31.700 -0.387 0.000 0.838 109 A N 2.969 125.648 122.820 -0.236 0.000 2.466 109 A HA -0.002 4.318 4.320 -0.000 0.000 0.238 109 A C 1.418 178.961 177.584 -0.068 0.000 1.074 109 A CA 0.119 52.104 52.037 -0.087 0.000 0.774 109 A CB -0.157 18.817 19.000 -0.043 0.000 1.015 109 A HN 0.551 nan 8.150 nan 0.000 0.498 110 E N 0.215 120.409 120.200 -0.011 0.000 2.130 110 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 110 E C 1.909 178.513 176.600 0.007 0.000 0.998 110 E CA 2.302 58.704 56.400 0.004 0.000 0.806 110 E CB -0.269 29.447 29.700 0.026 0.000 0.738 110 E HN 0.873 nan 8.360 nan 0.000 0.459 111 T N -1.538 113.022 114.554 0.010 0.000 3.144 111 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 111 T C 0.595 175.285 174.700 -0.017 0.000 1.089 111 T CA -0.324 61.785 62.100 0.017 0.000 0.989 111 T CB -0.192 68.695 68.868 0.031 0.000 0.992 111 T HN -0.121 nan 8.240 nan 0.000 0.540 112 N N 1.791 120.450 118.700 -0.069 0.000 2.508 112 N HA 0.188 4.928 4.740 -0.000 0.000 0.253 112 N C 0.488 175.950 175.510 -0.079 0.000 1.145 112 N CA -0.447 52.525 53.050 -0.131 0.000 0.973 112 N CB 0.080 38.391 38.487 -0.294 0.000 1.305 112 N HN 0.439 nan 8.380 nan 0.000 0.506 113 L N 2.381 123.596 121.223 -0.013 0.000 2.607 113 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 113 L C 2.177 178.987 176.870 -0.100 0.000 1.123 113 L CA -0.030 54.833 54.840 0.039 0.000 0.890 113 L CB 0.033 42.202 42.059 0.184 0.000 1.103 113 L HN 0.447 nan 8.230 nan 0.000 0.468 114 R N -0.295 119.980 120.500 -0.375 0.000 2.093 114 R HA -0.180 4.160 4.340 -0.000 0.000 0.224 114 R C 2.262 178.341 176.300 -0.369 0.000 1.101 114 R CA 1.210 56.790 56.100 -0.867 0.000 0.979 114 R CB -0.091 29.550 30.300 -1.099 0.000 0.877 114 R HN 0.261 nan 8.270 nan 0.000 0.441 115 H N -0.062 118.846 119.070 -0.272 0.000 2.265 115 H HA -0.099 4.457 4.556 -0.000 0.000 0.295 115 H C 1.661 176.939 175.328 -0.082 0.000 1.084 115 H CA 2.866 58.830 56.048 -0.140 0.000 1.261 115 H CB -0.261 29.435 29.762 -0.110 0.000 1.360 115 H HN 0.142 nan 8.280 nan 0.000 0.487 116 T N -0.833 113.716 114.554 -0.009 0.000 2.737 116 T HA -0.228 4.122 4.350 -0.000 0.000 0.265 116 T C 2.362 177.035 174.700 -0.044 0.000 1.038 116 T CA 1.294 63.382 62.100 -0.020 0.000 1.144 116 T CB -1.029 67.861 68.868 0.037 0.000 0.866 116 T HN 0.601 nan 8.240 nan 0.000 0.434 117 C N 1.827 121.102 119.300 -0.041 0.000 2.403 117 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 117 C C 2.679 177.657 174.990 -0.020 0.000 1.248 117 C CA 1.050 60.067 59.018 -0.001 0.000 1.762 117 C CB -0.978 26.794 27.740 0.053 0.000 2.014 117 C HN 0.479 nan 8.230 nan 0.000 0.486 118 K N 0.012 120.351 120.400 -0.101 0.000 2.057 118 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 118 K C 2.446 179.010 176.600 -0.061 0.000 1.050 118 K CA 1.264 57.504 56.287 -0.077 0.000 0.935 118 K CB -0.302 32.118 32.500 -0.133 0.000 0.715 118 K HN 0.562 nan 8.250 nan 0.000 0.439 119 R N 0.513 120.949 120.500 -0.106 0.000 2.083 119 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 119 R C 2.349 178.642 176.300 -0.012 0.000 1.137 119 R CA 1.459 57.517 56.100 -0.069 0.000 0.951 119 R CB -0.376 29.874 30.300 -0.084 0.000 0.851 119 R HN 0.213 nan 8.270 nan 0.000 0.434 120 I N 0.826 121.401 120.570 0.007 0.000 2.208 120 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 120 I C 2.367 178.524 176.117 0.066 0.000 1.097 120 I CA 1.519 62.845 61.300 0.043 0.000 1.363 120 I CB -0.763 37.274 38.000 0.061 0.000 1.051 120 I HN 0.219 nan 8.210 nan 0.000 0.413 121 M N -0.008 119.639 119.600 0.078 0.000 2.159 121 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 121 M C 1.785 178.128 176.300 0.072 0.000 1.063 121 M CA 1.436 56.802 55.300 0.110 0.000 1.110 121 M CB -1.348 31.338 32.600 0.143 0.000 1.374 121 M HN 0.177 nan 8.290 nan 0.000 0.411 122 D N 0.334 120.758 120.400 0.040 0.000 2.178 122 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 122 D C 1.987 178.296 176.300 0.014 0.000 0.980 122 D CA 1.059 55.071 54.000 0.020 0.000 0.842 122 D CB -0.214 40.588 40.800 0.003 0.000 0.948 122 D HN 0.387 nan 8.370 nan 0.000 0.472 123 M N 0.047 119.659 119.600 0.021 0.000 2.549 123 M HA -0.077 4.402 4.480 -0.000 0.000 0.260 123 M C 1.247 177.558 176.300 0.018 0.000 1.076 123 M CA 0.748 56.060 55.300 0.019 0.000 1.090 123 M CB 0.396 33.013 32.600 0.027 0.000 1.418 123 M HN -0.048 nan 8.290 nan 0.000 0.486 124 V N -5.257 114.671 119.914 0.023 0.000 3.111 124 V HA 0.246 4.366 4.120 -0.000 0.000 0.343 124 V C 1.324 177.394 176.094 -0.040 0.000 1.417 124 V CA -0.172 62.136 62.300 0.013 0.000 1.142 124 V CB -0.412 31.450 31.823 0.064 0.000 1.114 124 V HN 0.179 nan 8.190 nan 0.000 0.520 125 S N 1.809 117.470 115.700 -0.065 0.000 2.400 125 S HA -0.269 4.201 4.470 -0.000 0.000 0.234 125 S C 1.748 176.082 174.600 -0.443 0.000 1.049 125 S CA 2.437 60.536 58.200 -0.169 0.000 1.039 125 S CB -0.627 62.509 63.200 -0.106 0.000 0.856 125 S HN 0.685 nan 8.310 nan 0.000 0.465 126 N N 1.409 119.938 118.700 -0.285 0.000 2.289 126 N HA -0.053 4.686 4.740 -0.000 0.000 0.184 126 N C 1.602 176.970 175.510 -0.237 0.000 1.016 126 N CA 0.876 53.763 53.050 -0.272 0.000 0.872 126 N CB -0.294 38.135 38.487 -0.097 0.000 0.973 126 N HN 0.612 nan 8.380 nan 0.000 0.433 127 Q N -0.528 119.163 119.800 -0.183 0.000 2.425 127 Q HA 0.059 4.399 4.340 -0.000 0.000 0.204 127 Q C -0.582 175.380 176.000 -0.063 0.000 0.933 127 Q CA -0.042 55.704 55.803 -0.095 0.000 0.939 127 Q CB 0.202 28.909 28.738 -0.052 0.000 1.044 127 Q HN 0.367 nan 8.270 nan 0.000 0.513 128 H N 0.054 119.107 119.070 -0.029 0.000 2.592 128 H HA -0.100 4.456 4.556 -0.001 0.000 0.323 128 H C -2.384 172.888 175.328 -0.093 0.000 1.117 128 H CA 0.392 56.424 56.048 -0.026 0.000 1.120 128 H CB -1.245 28.453 29.762 -0.106 0.000 1.561 128 H HN 0.333 nan 8.280 nan 0.000 0.409 129 P HA -0.003 nan 4.420 nan 0.000 0.271 129 P C 0.078 177.475 177.300 0.161 0.000 1.226 129 P CA 0.214 63.362 63.100 0.081 0.000 0.765 129 P CB 0.497 32.347 31.700 0.251 0.000 0.835 130 W N 3.817 124.974 121.300 -0.239 0.000 2.551 130 W HA 0.474 5.134 4.660 -0.000 0.000 0.330 130 W C -0.422 175.858 176.519 -0.397 0.000 1.063 130 W CA -0.422 56.797 57.345 -0.209 0.000 1.222 130 W CB 0.511 29.895 29.460 -0.126 0.000 1.349 130 W HN 0.241 nan 8.180 nan 0.000 0.536 131 F N 0.881 120.996 119.950 0.273 0.000 2.546 131 F HA 0.757 5.284 4.527 -0.000 0.000 0.320 131 F C 0.744 176.545 175.800 0.001 0.000 1.076 131 F CA -1.197 56.886 58.000 0.138 0.000 0.928 131 F CB 2.180 41.228 39.000 0.080 0.000 1.189 131 F HN 0.315 nan 8.300 nan 0.000 0.465 132 G N 2.470 111.360 108.800 0.150 0.000 2.723 132 G HA2 0.641 4.601 3.960 -0.000 0.000 0.295 132 G HA3 0.641 4.601 3.960 -0.000 0.000 0.295 132 G C -1.467 173.442 174.900 0.016 0.000 1.464 132 G CA -0.668 44.440 45.100 0.013 0.000 1.012 132 G HN 0.470 nan 8.290 nan 0.000 0.522 133 M N 1.606 121.189 119.600 -0.028 0.000 2.383 133 M HA 0.365 4.845 4.480 -0.000 0.000 0.325 133 M C -0.555 175.664 176.300 -0.136 0.000 1.092 133 M CA -0.518 54.729 55.300 -0.089 0.000 0.961 133 M CB 2.953 35.458 32.600 -0.159 0.000 1.672 133 M HN 0.418 nan 8.290 nan 0.000 0.438 134 E N 2.391 122.491 120.200 -0.167 0.000 2.103 134 E HA 0.165 4.515 4.350 -0.000 0.000 0.254 134 E C -0.882 175.485 176.600 -0.389 0.000 0.940 134 E CA -0.484 55.783 56.400 -0.222 0.000 0.771 134 E CB 0.869 30.482 29.700 -0.145 0.000 1.153 134 E HN 0.328 nan 8.360 nan 0.000 0.428 135 Q N 3.181 122.633 119.800 -0.580 0.000 2.348 135 Q HA 0.041 4.380 4.340 -0.000 0.000 0.251 135 Q C -0.729 174.960 176.000 -0.520 0.000 1.113 135 Q CA 0.324 55.672 55.803 -0.759 0.000 0.902 135 Q CB 0.230 28.152 28.738 -1.359 0.000 1.333 135 Q HN 0.326 nan 8.270 nan 0.000 0.457 136 E N 3.210 123.228 120.200 -0.304 0.000 2.313 136 E HA 0.413 4.762 4.350 -0.000 0.000 0.272 136 E C -0.944 175.716 176.600 0.101 0.000 1.038 136 E CA -0.504 55.820 56.400 -0.127 0.000 0.863 136 E CB 0.844 30.450 29.700 -0.157 0.000 1.060 136 E HN 0.650 nan 8.360 nan 0.000 0.402 137 Y N -2.195 118.120 120.300 0.025 0.000 2.713 137 Y HA 0.531 5.081 4.550 -0.000 0.000 0.335 137 Y C -1.173 174.787 175.900 0.101 0.000 1.222 137 Y CA -1.125 57.063 58.100 0.146 0.000 1.061 137 Y CB 1.242 39.876 38.460 0.290 0.000 1.314 137 Y HN 0.220 nan 8.280 nan 0.000 0.453 138 T N 2.847 117.489 114.554 0.147 0.000 2.886 138 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 138 T C -0.911 173.838 174.700 0.082 0.000 1.012 138 T CA -0.673 61.439 62.100 0.019 0.000 0.982 138 T CB 1.334 70.169 68.868 -0.056 0.000 1.018 138 T HN 0.649 nan 8.240 nan 0.000 0.451 139 L N 3.997 125.276 121.223 0.094 0.000 2.290 139 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 139 L C -0.013 176.866 176.870 0.014 0.000 1.078 139 L CA -0.496 54.384 54.840 0.065 0.000 0.815 139 L CB 0.588 42.682 42.059 0.059 0.000 1.162 139 L HN 0.362 nan 8.230 nan 0.000 0.435 140 M N 2.305 121.889 119.600 -0.026 0.000 2.456 140 M HA 0.394 4.874 4.480 -0.000 0.000 0.324 140 M C 0.320 176.635 176.300 0.026 0.000 1.124 140 M CA -0.468 54.799 55.300 -0.054 0.000 0.959 140 M CB 1.650 34.192 32.600 -0.098 0.000 1.692 140 M HN 0.555 nan 8.290 nan 0.000 0.444 141 G N 0.574 109.407 108.800 0.056 0.000 2.594 141 G HA2 0.195 4.154 3.960 -0.000 0.000 0.243 141 G HA3 0.195 4.154 3.960 -0.000 0.000 0.243 141 G C 0.840 175.752 174.900 0.021 0.000 1.229 141 G CA -0.076 45.078 45.100 0.090 0.000 0.843 141 G HN 0.857 nan 8.290 nan 0.000 0.578 142 T N -0.177 114.391 114.554 0.023 0.000 2.849 142 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 142 T C 1.812 176.502 174.700 -0.017 0.000 1.066 142 T CA 2.029 64.125 62.100 -0.007 0.000 1.130 142 T CB -0.438 68.428 68.868 -0.004 0.000 0.864 142 T HN 0.678 nan 8.240 nan 0.000 0.481 143 D N -0.000 120.393 120.400 -0.011 0.000 2.358 143 D HA 0.140 4.779 4.640 -0.000 0.000 0.241 143 D C 1.489 177.774 176.300 -0.026 0.000 1.094 143 D CA 0.845 54.831 54.000 -0.023 0.000 0.907 143 D CB -1.211 39.572 40.800 -0.027 0.000 0.893 143 D HN 0.567 nan 8.370 nan 0.000 0.528 144 G N -0.272 108.510 108.800 -0.030 0.000 2.189 144 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.267 144 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.267 144 G C 0.065 174.938 174.900 -0.043 0.000 0.975 144 G CA 0.601 45.675 45.100 -0.044 0.000 0.644 144 G HN 0.706 nan 8.290 nan 0.000 0.537 145 H N 1.283 120.244 119.070 -0.181 0.000 2.479 145 H HA 0.573 5.129 4.556 -0.001 0.000 0.335 145 H C -2.296 172.811 175.328 -0.369 0.000 1.142 145 H CA -1.858 54.020 56.048 -0.284 0.000 1.234 145 H CB 1.467 31.095 29.762 -0.222 0.000 1.503 145 H HN 0.062 nan 8.280 nan 0.000 0.510 146 P HA -0.065 nan 4.420 nan 0.000 0.265 146 P C -0.606 176.374 177.300 -0.534 0.000 1.193 146 P CA 0.090 62.619 63.100 -0.952 0.000 0.765 146 P CB 0.078 30.551 31.700 -2.046 0.000 0.823 147 F N 3.094 122.861 119.950 -0.305 0.000 2.602 147 F HA 0.249 4.775 4.527 -0.000 0.000 0.385 147 F C 1.605 177.378 175.800 -0.045 0.000 1.063 147 F CA 1.870 59.803 58.000 -0.113 0.000 1.233 147 F CB -0.428 38.559 39.000 -0.021 0.000 1.067 147 F HN 0.685 nan 8.300 nan 0.000 0.564 148 G N 3.556 111.836 108.800 -0.867 0.000 2.184 148 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 148 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 148 G C -0.005 174.598 174.900 -0.495 0.000 0.975 148 G CA 0.022 44.574 45.100 -0.913 0.000 0.642 148 G HN 0.637 nan 8.290 nan 0.000 0.536 149 W N 1.002 122.030 121.300 -0.453 0.000 2.161 149 W HA 0.578 5.238 4.660 -0.000 0.000 0.344 149 W C -1.714 174.687 176.519 -0.196 0.000 1.262 149 W CA -2.284 54.876 57.345 -0.308 0.000 1.270 149 W CB -0.511 28.686 29.460 -0.438 0.000 1.126 149 W HN -0.037 nan 8.180 nan 0.000 0.598 150 P HA -0.042 nan 4.420 nan 0.000 0.264 150 P C -0.152 177.217 177.300 0.114 0.000 1.183 150 P CA 0.116 63.251 63.100 0.058 0.000 0.763 150 P CB 0.548 32.273 31.700 0.042 0.000 0.807 151 S N 3.671 119.388 115.700 0.029 0.000 2.515 151 S HA 0.008 4.477 4.470 -0.000 0.000 0.285 151 S C 0.681 175.219 174.600 -0.105 0.000 1.265 151 S CA 0.093 58.278 58.200 -0.026 0.000 1.079 151 S CB -1.125 62.047 63.200 -0.047 0.000 0.877 151 S HN 0.517 nan 8.310 nan 0.000 0.493 152 N N 2.051 120.564 118.700 -0.311 0.000 2.747 152 N HA -0.133 4.606 4.740 -0.000 0.000 0.249 152 N C -0.208 175.172 175.510 -0.217 0.000 1.107 152 N CA 1.488 54.329 53.050 -0.349 0.000 0.707 152 N CB -1.338 37.039 38.487 -0.184 0.000 1.054 152 N HN 0.923 nan 8.380 nan 0.000 0.555 153 G N -2.193 106.538 108.800 -0.115 0.000 2.634 153 G HA2 0.656 4.615 3.960 -0.000 0.000 0.309 153 G HA3 0.656 4.615 3.960 -0.000 0.000 0.309 153 G C -1.615 173.151 174.900 -0.223 0.000 1.299 153 G CA -0.832 44.195 45.100 -0.121 0.000 0.798 153 G HN 0.021 nan 8.290 nan 0.000 0.490 154 F N 1.273 121.291 119.950 0.115 0.000 2.532 154 F HA 0.618 5.145 4.527 -0.000 0.000 0.321 154 F C -1.625 174.067 175.800 -0.180 0.000 1.089 154 F CA -1.555 56.385 58.000 -0.100 0.000 0.926 154 F CB 2.442 41.485 39.000 0.072 0.000 1.168 154 F HN 0.264 nan 8.300 nan 0.000 0.459 155 P HA 0.254 nan 4.420 nan 0.000 0.297 155 P C -0.110 177.271 177.300 0.134 0.000 1.303 155 P CA -0.345 62.678 63.100 -0.128 0.000 0.753 155 P CB 0.431 31.909 31.700 -0.369 0.000 1.281 156 G N -0.149 108.772 108.800 0.202 0.000 2.594 156 G HA2 0.320 4.279 3.960 -0.000 0.000 0.243 156 G HA3 0.320 4.279 3.960 -0.000 0.000 0.243 156 G C -2.363 172.725 174.900 0.313 0.000 1.229 156 G CA -0.692 44.532 45.100 0.206 0.000 0.843 156 G HN 0.342 nan 8.290 nan 0.000 0.578 157 P HA 0.029 nan 4.420 nan 0.000 0.269 157 P C 0.166 177.544 177.300 0.129 0.000 1.217 157 P CA 0.048 63.144 63.100 -0.007 0.000 0.783 157 P CB 0.431 32.064 31.700 -0.112 0.000 0.898 158 Q N 0.197 120.022 119.800 0.041 0.000 2.454 158 Q HA 0.365 4.704 4.340 -0.000 0.000 0.247 158 Q C 1.077 177.092 176.000 0.026 0.000 1.028 158 Q CA 0.879 56.802 55.803 0.199 0.000 0.910 158 Q CB 0.165 28.972 28.738 0.114 0.000 1.276 158 Q HN 0.790 nan 8.270 nan 0.000 0.489 159 G N 1.129 109.933 108.800 0.007 0.000 4.083 159 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.179 159 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.179 159 G C -1.778 173.036 174.900 -0.144 0.000 2.061 159 G CA -0.049 45.002 45.100 -0.082 0.000 1.122 159 G HN 0.613 nan 8.290 nan 0.000 0.350 160 P HA 0.292 nan 4.420 nan 0.000 0.249 160 P C 0.566 177.621 177.300 -0.409 0.000 1.229 160 P CA 0.611 63.465 63.100 -0.409 0.000 0.788 160 P CB -0.110 31.284 31.700 -0.509 0.000 1.072 161 Y N -1.740 118.524 120.300 -0.061 0.000 2.479 161 Y HA 0.113 4.663 4.550 -0.000 0.000 0.283 161 Y C 1.306 177.115 175.900 -0.151 0.000 1.109 161 Y CA -0.783 57.224 58.100 -0.154 0.000 1.239 161 Y CB -1.162 37.179 38.460 -0.198 0.000 1.108 161 Y HN -0.170 nan 8.280 nan 0.000 0.548 162 Y N 1.093 121.379 120.300 -0.024 0.000 2.805 162 Y HA -0.002 4.548 4.550 -0.000 0.000 0.331 162 Y C 0.925 176.776 175.900 -0.082 0.000 1.241 162 Y CA -0.575 57.484 58.100 -0.068 0.000 1.546 162 Y CB 0.063 38.506 38.460 -0.028 0.000 1.248 162 Y HN 0.352 nan 8.280 nan 0.000 0.559 163 C N 4.408 123.301 119.300 -0.678 0.000 4.092 163 C HA -0.218 4.242 4.460 -0.000 0.000 0.297 163 C C 1.268 176.133 174.990 -0.209 0.000 1.475 163 C CA 0.592 59.331 59.018 -0.465 0.000 2.043 163 C CB -2.500 24.915 27.740 -0.541 0.000 1.289 163 C HN 1.226 nan 8.230 nan 0.000 0.755 164 G N -0.771 107.920 108.800 -0.181 0.000 2.572 164 G HA2 0.500 4.459 3.960 -0.000 0.000 0.261 164 G HA3 0.500 4.459 3.960 -0.000 0.000 0.261 164 G C -0.642 174.236 174.900 -0.036 0.000 1.197 164 G CA 0.419 45.463 45.100 -0.094 0.000 0.870 164 G HN 1.050 nan 8.290 nan 0.000 0.548 165 V N -0.078 119.834 119.914 -0.003 0.000 2.841 165 V HA 0.914 5.034 4.120 -0.000 0.000 0.310 165 V C 0.161 176.285 176.094 0.051 0.000 1.090 165 V CA 0.935 63.261 62.300 0.044 0.000 0.930 165 V CB 1.386 33.236 31.823 0.044 0.000 1.014 165 V HN 2.281 nan 8.190 nan 0.000 0.425 166 G N 3.860 112.712 108.800 0.087 0.000 2.428 166 G HA2 0.442 4.402 3.960 -0.000 0.000 0.681 166 G HA3 0.442 4.402 3.960 -0.000 0.000 0.681 166 G C 0.377 175.363 174.900 0.143 0.000 1.340 166 G CA -0.167 44.989 45.100 0.093 0.000 0.915 166 G HN 1.879 nan 8.290 nan 0.000 0.645 167 A N -0.078 122.830 122.820 0.147 0.000 2.015 167 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 167 A C 1.904 179.652 177.584 0.272 0.000 1.163 167 A CA 2.355 54.508 52.037 0.194 0.000 0.646 167 A CB -0.327 18.754 19.000 0.134 0.000 0.806 167 A HN 1.311 nan 8.150 nan 0.000 0.448 168 D N -0.668 119.862 120.400 0.216 0.000 2.336 168 D HA -0.066 4.574 4.640 -0.000 0.000 0.229 168 D C 1.249 177.707 176.300 0.264 0.000 1.061 168 D CA 0.709 54.869 54.000 0.266 0.000 0.875 168 D CB -0.228 40.660 40.800 0.147 0.000 0.904 168 D HN 0.741 nan 8.370 nan 0.000 0.525 169 R N -1.212 119.390 120.500 0.169 0.000 2.688 169 R HA 0.358 4.697 4.340 -0.000 0.000 0.236 169 R C -0.051 176.174 176.300 -0.125 0.000 0.981 169 R CA -0.179 55.928 56.100 0.012 0.000 1.139 169 R CB 0.166 30.450 30.300 -0.027 0.000 1.677 169 R HN 0.019 nan 8.270 nan 0.000 0.554 170 A N 2.236 125.089 122.820 0.054 0.000 2.412 170 A HA 0.537 4.857 4.320 -0.000 0.000 0.334 170 A C -1.388 176.471 177.584 0.458 0.000 1.419 170 A CA -0.559 51.568 52.037 0.149 0.000 0.930 170 A CB -0.060 19.098 19.000 0.264 0.000 1.149 170 A HN 0.223 nan 8.150 nan 0.000 0.515 171 Y N 0.918 121.447 120.300 0.382 0.000 2.452 171 Y HA 0.463 5.012 4.550 -0.000 0.000 0.348 171 Y C 1.361 177.679 175.900 0.697 0.000 0.985 171 Y CA -0.186 58.199 58.100 0.476 0.000 1.214 171 Y CB 0.711 39.396 38.460 0.374 0.000 1.136 171 Y HN 1.066 nan 8.280 nan 0.000 0.523 172 G N 2.725 111.919 108.800 0.656 0.000 2.131 172 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.201 172 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.201 172 G C 1.384 176.103 174.900 -0.303 0.000 1.000 172 G CA 0.176 45.337 45.100 0.103 0.000 0.680 172 G HN 0.625 nan 8.290 nan 0.000 0.514 173 R N 0.061 120.486 120.500 -0.124 0.000 2.127 173 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 173 R C 2.027 178.100 176.300 -0.379 0.000 1.134 173 R CA 1.982 57.862 56.100 -0.366 0.000 0.975 173 R CB -0.204 30.095 30.300 -0.001 0.000 0.865 173 R HN 0.438 nan 8.270 nan 0.000 0.447 174 D N 0.524 120.729 120.400 -0.325 0.000 2.116 174 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 174 D C 1.801 177.713 176.300 -0.647 0.000 0.998 174 D CA 1.271 55.038 54.000 -0.390 0.000 0.836 174 D CB -0.237 40.361 40.800 -0.337 0.000 0.951 174 D HN 0.211 nan 8.370 nan 0.000 0.449 175 I N 0.388 120.387 120.570 -0.952 0.000 2.208 175 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 175 I C 2.501 178.380 176.117 -0.397 0.000 1.097 175 I CA 0.785 61.614 61.300 -0.785 0.000 1.363 175 I CB -0.363 37.231 38.000 -0.677 0.000 1.051 175 I HN -0.098 nan 8.210 nan 0.000 0.413 176 V N 0.102 119.731 119.914 -0.475 0.000 2.358 176 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 176 V C 2.476 178.524 176.094 -0.077 0.000 1.047 176 V CA 1.610 63.712 62.300 -0.330 0.000 1.035 176 V CB -0.620 30.802 31.823 -0.668 0.000 0.658 176 V HN 0.396 nan 8.190 nan 0.000 0.452 177 E N 0.461 120.595 120.200 -0.109 0.000 2.047 177 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 177 E C 2.401 179.019 176.600 0.030 0.000 0.987 177 E CA 1.471 57.867 56.400 -0.006 0.000 0.799 177 E CB -0.533 29.142 29.700 -0.042 0.000 0.752 177 E HN 0.547 nan 8.360 nan 0.000 0.449 178 A N 1.644 124.472 122.820 0.013 0.000 1.883 178 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 178 A C 2.160 179.775 177.584 0.052 0.000 1.186 178 A CA 1.881 53.961 52.037 0.071 0.000 0.624 178 A CB -0.971 18.155 19.000 0.210 0.000 0.822 178 A HN 0.371 nan 8.150 nan 0.000 0.444 179 H N -2.349 116.683 119.070 -0.063 0.000 2.352 179 H HA -0.199 4.357 4.556 -0.001 0.000 0.299 179 H C 1.965 177.226 175.328 -0.112 0.000 1.097 179 H CA 2.154 58.122 56.048 -0.133 0.000 1.311 179 H CB -0.300 29.320 29.762 -0.236 0.000 1.377 179 H HN 0.683 nan 8.280 nan 0.000 0.504 180 Y N 0.691 120.923 120.300 -0.114 0.000 2.145 180 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 180 Y C 2.938 178.746 175.900 -0.154 0.000 1.145 180 Y CA 1.353 59.379 58.100 -0.123 0.000 1.148 180 Y CB 0.059 38.503 38.460 -0.026 0.000 0.981 180 Y HN 0.095 nan 8.280 nan 0.000 0.507 181 R N 0.600 121.160 120.500 0.099 0.000 2.073 181 R HA -0.074 4.265 4.340 -0.000 0.000 0.229 181 R C 2.277 178.546 176.300 -0.052 0.000 1.120 181 R CA 1.342 57.448 56.100 0.011 0.000 0.967 181 R CB -0.947 29.337 30.300 -0.026 0.000 0.862 181 R HN 0.411 nan 8.270 nan 0.000 0.436 182 A N -0.402 122.331 122.820 -0.146 0.000 1.883 182 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 182 A C 2.470 179.912 177.584 -0.237 0.000 1.186 182 A CA 1.839 53.724 52.037 -0.255 0.000 0.624 182 A CB -1.151 17.637 19.000 -0.353 0.000 0.822 182 A HN 0.521 nan 8.150 nan 0.000 0.444 183 C N -0.921 118.181 119.300 -0.331 0.000 2.440 183 C HA 0.003 4.463 4.460 -0.000 0.000 0.278 183 C C 2.642 177.561 174.990 -0.117 0.000 1.295 183 C CA 0.860 59.689 59.018 -0.314 0.000 1.738 183 C CB -1.510 25.946 27.740 -0.475 0.000 1.987 183 C HN 0.620 nan 8.230 nan 0.000 0.492 184 L N -0.648 120.563 121.223 -0.020 0.000 2.017 184 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 184 L C 2.531 179.434 176.870 0.054 0.000 1.073 184 L CA 1.890 56.758 54.840 0.047 0.000 0.745 184 L CB -0.828 41.285 42.059 0.089 0.000 0.894 184 L HN 0.361 nan 8.230 nan 0.000 0.432 185 Y N 0.658 120.917 120.300 -0.069 0.000 2.165 185 Y HA -0.305 4.245 4.550 -0.001 0.000 0.286 185 Y C 2.486 178.355 175.900 -0.052 0.000 1.155 185 Y CA 1.408 59.469 58.100 -0.065 0.000 1.164 185 Y CB -0.219 38.183 38.460 -0.097 0.000 0.978 185 Y HN 0.131 nan 8.280 nan 0.000 0.513 186 A N -0.365 122.501 122.820 0.078 0.000 1.940 186 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 186 A C 2.116 179.751 177.584 0.086 0.000 1.176 186 A CA 1.903 53.963 52.037 0.039 0.000 0.631 186 A CB -1.411 17.548 19.000 -0.067 0.000 0.814 186 A HN 1.082 nan 8.150 nan 0.000 0.446 187 G N -2.933 105.903 108.800 0.060 0.000 2.163 187 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.213 187 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.213 187 G C 0.148 175.179 174.900 0.219 0.000 0.991 187 G CA 0.023 45.207 45.100 0.140 0.000 0.653 187 G HN 0.826 nan 8.290 nan 0.000 0.518 188 V N 1.156 121.090 119.914 0.034 0.000 2.637 188 V HA 0.282 4.402 4.120 -0.000 0.000 0.296 188 V C 1.257 177.448 176.094 0.161 0.000 1.046 188 V CA 0.463 62.739 62.300 -0.039 0.000 1.066 188 V CB 1.578 33.220 31.823 -0.303 0.000 0.968 188 V HN 0.317 nan 8.190 nan 0.000 0.483 189 K N 5.546 126.183 120.400 0.395 0.000 2.278 189 K HA 0.278 4.598 4.320 -0.000 0.000 0.237 189 K C -0.094 176.537 176.600 0.052 0.000 1.229 189 K CA -0.218 56.157 56.287 0.147 0.000 1.155 189 K CB -0.164 32.334 32.500 -0.004 0.000 1.590 189 K HN 0.681 nan 8.250 nan 0.000 0.290 190 I N 1.906 122.479 120.570 0.006 0.000 2.452 190 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 190 I C 0.784 176.874 176.117 -0.045 0.000 1.079 190 I CA 0.172 61.428 61.300 -0.074 0.000 1.387 190 I CB 1.127 38.978 38.000 -0.249 0.000 1.404 190 I HN 0.547 nan 8.210 nan 0.000 0.522 191 A N 5.570 128.373 122.820 -0.029 0.000 2.095 191 A HA 0.598 4.917 4.320 -0.000 0.000 0.212 191 A C 0.923 178.539 177.584 0.053 0.000 1.162 191 A CA 0.767 52.813 52.037 0.014 0.000 0.753 191 A CB -0.239 18.761 19.000 -0.000 0.000 0.840 191 A HN 0.943 nan 8.150 nan 0.000 0.468 192 G N -2.226 106.559 108.800 -0.024 0.000 2.320 192 G HA2 0.500 4.459 3.960 -0.000 0.000 0.297 192 G HA3 0.500 4.459 3.960 -0.000 0.000 0.297 192 G C -0.727 174.173 174.900 0.001 0.000 1.344 192 G CA 0.125 45.262 45.100 0.061 0.000 0.851 192 G HN 0.991 nan 8.290 nan 0.000 0.567 193 T N -1.531 113.119 114.554 0.160 0.000 2.843 193 T HA 0.808 5.157 4.350 -0.000 0.000 0.302 193 T C -1.067 173.758 174.700 0.208 0.000 1.232 193 T CA -0.624 61.595 62.100 0.198 0.000 1.009 193 T CB 2.288 71.318 68.868 0.270 0.000 1.254 193 T HN 1.762 nan 8.240 nan 0.000 0.504 194 N N -0.173 118.655 118.700 0.213 0.000 2.446 194 N HA 0.466 5.206 4.740 -0.000 0.000 0.272 194 N C -0.771 174.812 175.510 0.122 0.000 1.127 194 N CA -0.901 52.220 53.050 0.118 0.000 0.896 194 N CB 1.849 40.306 38.487 -0.051 0.000 1.658 194 N HN 1.075 nan 8.380 nan 0.000 0.483 195 A N 0.987 123.737 122.820 -0.116 0.000 2.531 195 A HA 0.205 4.525 4.320 -0.000 0.000 0.236 195 A C 0.363 177.648 177.584 -0.498 0.000 1.062 195 A CA 0.318 51.870 52.037 -0.809 0.000 0.760 195 A CB 0.125 18.510 19.000 -1.025 0.000 0.995 195 A HN 0.679 nan 8.150 nan 0.000 0.501 196 E N 0.903 120.834 120.200 -0.448 0.000 2.390 196 E HA 0.351 4.701 4.350 -0.000 0.000 0.249 196 E C 1.398 178.008 176.600 0.017 0.000 0.981 196 E CA -0.686 55.656 56.400 -0.096 0.000 0.860 196 E CB 1.362 31.017 29.700 -0.075 0.000 1.278 196 E HN 0.276 nan 8.360 nan 0.000 0.416 197 V N 0.544 120.555 119.914 0.163 0.000 2.407 197 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 197 V C 1.574 177.781 176.094 0.190 0.000 1.055 197 V CA 1.343 63.759 62.300 0.193 0.000 1.049 197 V CB -0.227 31.680 31.823 0.138 0.000 0.662 197 V HN 0.509 nan 8.190 nan 0.000 0.455 198 M N 2.130 121.800 119.600 0.117 0.000 2.211 198 M HA 0.293 4.773 4.480 -0.000 0.000 0.356 198 M C -2.398 173.835 176.300 -0.113 0.000 1.216 198 M CA -1.836 53.544 55.300 0.133 0.000 1.134 198 M CB 1.516 34.232 32.600 0.194 0.000 1.564 198 M HN -0.022 nan 8.290 nan 0.000 0.463 199 P HA 0.082 nan 4.420 nan 0.000 0.269 199 P C -0.204 177.113 177.300 0.028 0.000 1.209 199 P CA 0.706 63.430 63.100 -0.627 0.000 0.776 199 P CB 0.647 31.566 31.700 -1.303 0.000 0.876 200 A N 0.759 123.595 122.820 0.027 0.000 3.413 200 A HA -0.267 4.053 4.320 -0.000 0.000 0.268 200 A C 0.613 178.256 177.584 0.098 0.000 1.128 200 A CA 1.496 53.698 52.037 0.274 0.000 1.062 200 A CB -2.589 16.621 19.000 0.350 0.000 1.121 200 A HN 0.698 nan 8.150 nan 0.000 0.895 201 Q N -1.343 118.362 119.800 -0.159 0.000 2.230 201 Q HA 0.553 4.893 4.340 -0.000 0.000 0.253 201 Q C -0.646 175.077 176.000 -0.463 0.000 0.919 201 Q CA -0.614 55.062 55.803 -0.210 0.000 0.908 201 Q CB 0.773 29.433 28.738 -0.129 0.000 1.245 201 Q HN 0.545 nan 8.270 nan 0.000 0.437 202 W N 1.059 122.015 121.300 -0.573 0.000 3.039 202 W HA 0.495 5.155 4.660 -0.000 0.000 0.354 202 W C -0.911 175.281 176.519 -0.546 0.000 1.206 202 W CA -0.527 56.497 57.345 -0.534 0.000 1.134 202 W CB 1.500 30.628 29.460 -0.553 0.000 1.493 202 W HN 0.611 nan 8.180 nan 0.000 0.591 203 E N 0.911 121.181 120.200 0.117 0.000 2.372 203 E HA 0.535 4.885 4.350 -0.000 0.000 0.279 203 E C -1.860 174.888 176.600 0.247 0.000 0.946 203 E CA -0.713 55.737 56.400 0.084 0.000 0.769 203 E CB 2.025 31.725 29.700 -0.001 0.000 1.230 203 E HN 0.282 nan 8.360 nan 0.000 0.442 204 F N 0.306 120.326 119.950 0.117 0.000 2.613 204 F HA 0.618 5.144 4.527 -0.000 0.000 0.310 204 F C -1.275 174.500 175.800 -0.041 0.000 1.085 204 F CA -0.847 57.160 58.000 0.011 0.000 0.945 204 F CB 1.398 40.392 39.000 -0.010 0.000 1.298 204 F HN 0.247 nan 8.300 nan 0.000 0.455 205 Q N 2.679 122.574 119.800 0.158 0.000 2.337 205 Q HA 0.692 5.032 4.340 -0.000 0.000 0.266 205 Q C -1.279 174.778 176.000 0.094 0.000 1.023 205 Q CA -0.633 55.201 55.803 0.052 0.000 0.829 205 Q CB 2.805 31.559 28.738 0.027 0.000 1.306 205 Q HN 0.582 nan 8.270 nan 0.000 0.449 206 I N 1.925 122.527 120.570 0.054 0.000 2.447 206 I HA 0.850 5.019 4.170 -0.000 0.000 0.287 206 I C 0.226 176.334 176.117 -0.015 0.000 1.023 206 I CA -0.180 61.149 61.300 0.048 0.000 1.083 206 I CB 1.027 39.084 38.000 0.094 0.000 1.245 206 I HN 0.756 nan 8.210 nan 0.000 0.434 207 G N 7.526 116.294 108.800 -0.054 0.000 2.361 207 G HA2 0.220 4.180 3.960 -0.000 0.000 0.305 207 G HA3 0.220 4.180 3.960 -0.000 0.000 0.305 207 G C -3.520 171.287 174.900 -0.155 0.000 1.367 207 G CA -0.779 44.257 45.100 -0.107 0.000 0.951 207 G HN 0.274 nan 8.290 nan 0.000 0.615 208 P HA 0.567 nan 4.420 nan 0.000 0.285 208 P C -0.572 176.497 177.300 -0.385 0.000 1.259 208 P CA -0.374 62.557 63.100 -0.282 0.000 0.794 208 P CB 1.285 32.747 31.700 -0.396 0.000 0.940 209 C N 2.491 121.672 119.300 -0.200 0.000 2.340 209 C HA 0.347 4.807 4.460 -0.000 0.000 0.323 209 C C 0.440 175.451 174.990 0.034 0.000 1.260 209 C CA -0.448 58.466 59.018 -0.173 0.000 1.464 209 C CB 0.252 27.916 27.740 -0.127 0.000 2.156 209 C HN 0.598 nan 8.230 nan 0.000 0.476 210 E N 2.170 122.373 120.200 0.004 0.000 2.290 210 E HA 0.464 4.814 4.350 -0.000 0.000 0.277 210 E C 1.038 177.828 176.600 0.316 0.000 1.035 210 E CA 1.048 57.623 56.400 0.292 0.000 0.873 210 E CB 0.486 30.386 29.700 0.333 0.000 1.029 210 E HN 1.012 nan 8.360 nan 0.000 0.419 211 G N 4.219 113.282 108.800 0.439 0.000 2.556 211 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.283 211 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.283 211 G C 0.683 175.775 174.900 0.320 0.000 1.177 211 G CA 0.134 45.461 45.100 0.379 0.000 0.978 211 G HN 0.670 nan 8.290 nan 0.000 0.554 212 I N 2.450 123.165 120.570 0.242 0.000 2.756 212 I HA 0.003 4.172 4.170 -0.000 0.000 0.262 212 I C 2.933 179.230 176.117 0.299 0.000 1.225 212 I CA 2.342 63.795 61.300 0.255 0.000 1.472 212 I CB -0.322 37.785 38.000 0.179 0.000 1.094 212 I HN 0.817 nan 8.210 nan 0.000 0.454 213 S N -0.635 115.213 115.700 0.246 0.000 2.474 213 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 213 S C 1.936 176.676 174.600 0.233 0.000 0.997 213 S CA 0.975 59.335 58.200 0.267 0.000 0.949 213 S CB -0.644 62.654 63.200 0.163 0.000 0.766 213 S HN 0.467 nan 8.310 nan 0.000 0.517 214 M N 3.029 122.727 119.600 0.163 0.000 2.067 214 M HA 0.141 4.621 4.480 -0.000 0.000 0.260 214 M C 2.140 178.442 176.300 0.003 0.000 1.069 214 M CA 2.004 57.340 55.300 0.060 0.000 1.117 214 M CB -1.362 31.233 32.600 -0.008 0.000 1.334 214 M HN 0.327 nan 8.290 nan 0.000 0.407 215 G N -0.645 108.133 108.800 -0.036 0.000 2.422 215 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.218 215 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.218 215 G C 1.189 176.071 174.900 -0.030 0.000 1.146 215 G CA 1.117 45.973 45.100 -0.407 0.000 0.769 215 G HN 0.484 nan 8.290 nan 0.000 0.547 216 D N 0.005 120.626 120.400 0.369 0.000 2.097 216 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 216 D C 2.120 178.634 176.300 0.357 0.000 0.989 216 D CA 0.822 55.108 54.000 0.477 0.000 0.827 216 D CB -0.455 40.654 40.800 0.515 0.000 0.966 216 D HN 0.405 nan 8.370 nan 0.000 0.456 217 H N -0.417 118.764 119.070 0.186 0.000 2.357 217 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 217 H C 2.132 177.432 175.328 -0.046 0.000 1.082 217 H CA 0.559 56.645 56.048 0.062 0.000 1.342 217 H CB 0.085 29.897 29.762 0.084 0.000 1.389 217 H HN 0.055 nan 8.280 nan 0.000 0.511 218 L N 0.054 121.301 121.223 0.040 0.000 2.056 218 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 218 L C 2.006 178.802 176.870 -0.122 0.000 1.078 218 L CA 1.383 56.161 54.840 -0.104 0.000 0.749 218 L CB -0.745 41.135 42.059 -0.299 0.000 0.901 218 L HN 0.214 nan 8.230 nan 0.000 0.433 219 W N -1.110 120.148 121.300 -0.070 0.000 2.358 219 W HA -0.179 4.481 4.660 -0.000 0.000 0.303 219 W C 2.490 179.038 176.519 0.047 0.000 1.208 219 W CA 1.418 58.756 57.345 -0.012 0.000 1.274 219 W CB -0.335 29.124 29.460 -0.002 0.000 1.138 219 W HN -0.097 nan 8.180 nan 0.000 0.515 220 V N 0.283 120.306 119.914 0.182 0.000 2.515 220 V HA -0.269 3.850 4.120 -0.000 0.000 0.250 220 V C 2.234 178.333 176.094 0.008 0.000 1.058 220 V CA 1.790 64.099 62.300 0.014 0.000 1.064 220 V CB -1.400 30.151 31.823 -0.454 0.000 0.675 220 V HN 0.244 nan 8.190 nan 0.000 0.461 221 A N 0.117 122.907 122.820 -0.050 0.000 1.930 221 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 221 A C 2.379 180.026 177.584 0.105 0.000 1.175 221 A CA 1.619 53.618 52.037 -0.062 0.000 0.627 221 A CB -0.420 18.553 19.000 -0.044 0.000 0.815 221 A HN 0.504 nan 8.150 nan 0.000 0.443 222 R N -1.977 118.624 120.500 0.167 0.000 2.075 222 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 222 R C 1.973 178.414 176.300 0.235 0.000 1.126 222 R CA 1.490 57.720 56.100 0.216 0.000 0.963 222 R CB -0.482 29.954 30.300 0.228 0.000 0.858 222 R HN 0.571 nan 8.270 nan 0.000 0.435 223 F N 1.513 121.593 119.950 0.217 0.000 2.134 223 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 223 F C 1.917 177.821 175.800 0.173 0.000 1.097 223 F CA 1.388 59.519 58.000 0.218 0.000 1.264 223 F CB -0.112 38.987 39.000 0.165 0.000 1.001 223 F HN -0.113 nan 8.300 nan 0.000 0.479 224 I N -0.502 120.189 120.570 0.202 0.000 2.286 224 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 224 I C 2.280 178.491 176.117 0.157 0.000 1.115 224 I CA 0.767 62.206 61.300 0.230 0.000 1.392 224 I CB -0.525 37.503 38.000 0.047 0.000 1.065 224 I HN 0.228 nan 8.210 nan 0.000 0.418 225 L N 0.492 121.745 121.223 0.051 0.000 2.017 225 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 225 L C 2.674 179.378 176.870 -0.277 0.000 1.073 225 L CA 2.055 56.778 54.840 -0.194 0.000 0.745 225 L CB -0.947 40.803 42.059 -0.514 0.000 0.894 225 L HN 0.254 nan 8.230 nan 0.000 0.432 226 H N -0.769 118.171 119.070 -0.217 0.000 2.353 226 H HA -0.047 4.508 4.556 -0.000 0.000 0.300 226 H C 2.397 177.514 175.328 -0.352 0.000 1.090 226 H CA 1.199 57.070 56.048 -0.295 0.000 1.327 226 H CB -0.030 29.545 29.762 -0.312 0.000 1.383 226 H HN 0.222 nan 8.280 nan 0.000 0.508 227 R N 0.689 120.957 120.500 -0.387 0.000 2.081 227 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 227 R C 2.526 178.645 176.300 -0.301 0.000 1.131 227 R CA 0.566 56.330 56.100 -0.560 0.000 0.960 227 R CB -0.786 28.821 30.300 -1.155 0.000 0.856 227 R HN 0.164 nan 8.270 nan 0.000 0.436 228 V N 0.104 120.000 119.914 -0.029 0.000 2.261 228 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 228 V C 2.601 178.789 176.094 0.158 0.000 1.047 228 V CA 1.732 64.135 62.300 0.171 0.000 1.015 228 V CB -0.588 31.381 31.823 0.244 0.000 0.642 228 V HN 0.327 nan 8.190 nan 0.000 0.446 229 C N -0.373 118.943 119.300 0.026 0.000 2.401 229 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 229 C C 2.750 177.749 174.990 0.014 0.000 1.233 229 C CA 1.503 60.524 59.018 0.005 0.000 1.753 229 C CB -0.973 26.706 27.740 -0.103 0.000 2.029 229 C HN 0.674 nan 8.230 nan 0.000 0.478 230 E N 0.737 120.898 120.200 -0.065 0.000 2.070 230 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 230 E C 1.516 178.060 176.600 -0.092 0.000 1.004 230 E CA 1.718 58.058 56.400 -0.100 0.000 0.805 230 E CB -0.160 29.437 29.700 -0.172 0.000 0.744 230 E HN 0.553 nan 8.360 nan 0.000 0.451 231 D N -0.383 119.946 120.400 -0.118 0.000 2.158 231 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 231 D C 1.270 177.402 176.300 -0.281 0.000 0.995 231 D CA 0.987 54.856 54.000 -0.217 0.000 0.846 231 D CB -0.269 40.347 40.800 -0.307 0.000 0.941 231 D HN 0.240 nan 8.370 nan 0.000 0.456 232 F N -0.293 119.597 119.950 -0.099 0.000 2.773 232 F HA 0.245 4.772 4.527 -0.000 0.000 0.304 232 F C 1.779 177.522 175.800 -0.096 0.000 1.129 232 F CA 0.269 58.206 58.000 -0.104 0.000 1.378 232 F CB 0.130 39.034 39.000 -0.160 0.000 1.095 232 F HN -0.025 nan 8.300 nan 0.000 0.565 233 G N 1.243 110.064 108.800 0.036 0.000 2.198 233 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.260 233 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.260 233 G C 0.006 174.916 174.900 0.016 0.000 1.025 233 G CA 0.399 45.509 45.100 0.017 0.000 0.769 233 G HN 0.589 nan 8.290 nan 0.000 0.507 234 V N -3.183 116.721 119.914 -0.016 0.000 3.158 234 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 234 V C 0.070 176.123 176.094 -0.069 0.000 1.181 234 V CA -1.862 60.403 62.300 -0.059 0.000 1.054 234 V CB 2.294 33.997 31.823 -0.201 0.000 1.085 234 V HN 0.321 nan 8.190 nan 0.000 0.446 235 I N 1.505 122.032 120.570 -0.071 0.000 2.509 235 I HA 0.781 4.950 4.170 -0.000 0.000 0.293 235 I C 0.246 176.312 176.117 -0.086 0.000 1.020 235 I CA -0.705 60.552 61.300 -0.071 0.000 1.088 235 I CB 1.947 39.906 38.000 -0.069 0.000 1.267 235 I HN 1.011 nan 8.210 nan 0.000 0.430 236 A N 4.063 126.815 122.820 -0.113 0.000 2.274 236 A HA 0.633 4.952 4.320 -0.000 0.000 0.309 236 A C -0.193 177.220 177.584 -0.284 0.000 1.226 236 A CA -0.338 51.579 52.037 -0.201 0.000 0.853 236 A CB 0.906 19.621 19.000 -0.475 0.000 1.146 236 A HN 0.620 nan 8.150 nan 0.000 0.518 237 T N 1.164 115.600 114.554 -0.197 0.000 2.859 237 T HA 0.599 4.949 4.350 -0.000 0.000 0.281 237 T C -0.626 173.984 174.700 -0.149 0.000 1.005 237 T CA -0.295 61.678 62.100 -0.211 0.000 1.025 237 T CB 0.092 68.908 68.868 -0.085 0.000 0.977 237 T HN 0.357 nan 8.240 nan 0.000 0.458 238 F N 1.758 121.741 119.950 0.056 0.000 2.735 238 F HA 0.358 4.885 4.527 -0.001 0.000 0.304 238 F C 0.710 176.518 175.800 0.013 0.000 1.119 238 F CA -1.483 56.531 58.000 0.023 0.000 1.280 238 F CB -0.418 38.574 39.000 -0.012 0.000 0.994 238 F HN 0.552 nan 8.300 nan 0.000 0.520 239 D N 2.771 123.257 120.400 0.144 0.000 2.455 239 D HA 0.033 4.673 4.640 -0.000 0.000 0.241 239 D C -1.315 175.040 176.300 0.092 0.000 1.138 239 D CA -1.118 52.941 54.000 0.098 0.000 0.877 239 D CB 1.241 42.072 40.800 0.053 0.000 1.187 239 D HN -0.052 nan 8.370 nan 0.000 0.451 240 P HA -0.074 nan 4.420 nan 0.000 0.226 240 P C -0.167 177.178 177.300 0.074 0.000 1.153 240 P CA 0.926 64.070 63.100 0.073 0.000 0.777 240 P CB 0.244 31.989 31.700 0.074 0.000 0.794 241 K N 0.170 120.612 120.400 0.071 0.000 3.050 241 K HA 0.238 4.558 4.320 -0.000 0.000 0.185 241 K C -2.048 174.587 176.600 0.059 0.000 1.147 241 K CA -1.500 54.832 56.287 0.075 0.000 0.916 241 K CB 0.526 33.080 32.500 0.090 0.000 1.119 241 K HN -0.180 nan 8.250 nan 0.000 0.605 242 P HA -0.050 nan 4.420 nan 0.000 0.219 242 P C 0.001 177.290 177.300 -0.019 0.000 1.150 242 P CA 0.653 63.746 63.100 -0.011 0.000 0.814 242 P CB 0.416 32.081 31.700 -0.059 0.000 0.787 243 I N 1.854 122.438 120.570 0.023 0.000 2.411 243 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 243 I C -2.472 173.774 176.117 0.215 0.000 1.012 243 I CA -3.250 58.102 61.300 0.087 0.000 1.119 243 I CB 1.438 39.451 38.000 0.022 0.000 1.261 243 I HN -0.166 nan 8.210 nan 0.000 0.448 244 P HA 0.383 nan 4.420 nan 0.000 0.272 244 P C 0.433 177.893 177.300 0.267 0.000 1.230 244 P CA 0.589 63.807 63.100 0.197 0.000 0.788 244 P CB 1.205 32.997 31.700 0.154 0.000 0.949 245 G N 1.469 110.371 108.800 0.169 0.000 2.445 245 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.212 245 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.212 245 G C -0.195 174.693 174.900 -0.020 0.000 1.217 245 G CA -0.220 44.938 45.100 0.097 0.000 1.002 245 G HN 0.652 nan 8.290 nan 0.000 0.574 246 N N 1.406 119.965 118.700 -0.235 0.000 3.254 246 N HA 0.382 5.121 4.740 -0.000 0.000 0.308 246 N C -1.209 173.752 175.510 -0.915 0.000 1.281 246 N CA 0.015 52.808 53.050 -0.427 0.000 1.212 246 N CB -0.721 37.507 38.487 -0.432 0.000 1.478 246 N HN 0.438 nan 8.380 nan 0.000 0.548 247 W N 0.243 121.350 121.300 -0.322 0.000 3.129 247 W HA 0.376 5.035 4.660 -0.000 0.000 0.333 247 W C -0.156 176.136 176.519 -0.378 0.000 1.141 247 W CA -1.040 56.180 57.345 -0.208 0.000 1.224 247 W CB 0.702 30.188 29.460 0.043 0.000 1.393 247 W HN -0.049 nan 8.180 nan 0.000 0.499 248 N N 0.880 119.586 118.700 0.011 0.000 2.441 248 N HA 0.329 5.069 4.740 -0.000 0.000 0.251 248 N C 0.495 176.045 175.510 0.065 0.000 1.242 248 N CA 0.528 53.581 53.050 0.005 0.000 0.898 248 N CB 0.630 39.179 38.487 0.103 0.000 1.100 248 N HN 0.611 nan 8.380 nan 0.000 0.443 249 G N -0.664 108.178 108.800 0.070 0.000 2.543 249 G HA2 0.611 4.570 3.960 -0.000 0.000 0.290 249 G HA3 0.611 4.570 3.960 -0.000 0.000 0.290 249 G C -1.135 173.803 174.900 0.064 0.000 1.310 249 G CA -0.410 44.737 45.100 0.079 0.000 1.025 249 G HN 0.631 nan 8.290 nan 0.000 0.502 250 A N -0.694 122.156 122.820 0.050 0.000 2.332 250 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 250 A C 0.305 177.883 177.584 -0.010 0.000 1.153 250 A CA 0.101 52.144 52.037 0.011 0.000 0.764 250 A CB 1.171 20.194 19.000 0.038 0.000 1.174 250 A HN 1.309 nan 8.150 nan 0.000 0.467 251 G N -0.690 108.065 108.800 -0.075 0.000 2.705 251 G HA2 0.487 4.447 3.960 -0.000 0.000 0.299 251 G HA3 0.487 4.447 3.960 -0.000 0.000 0.299 251 G C -0.568 174.189 174.900 -0.239 0.000 1.315 251 G CA -0.310 44.732 45.100 -0.096 0.000 1.045 251 G HN 1.221 nan 8.290 nan 0.000 0.517 252 C N 1.118 120.287 119.300 -0.218 0.000 3.445 252 C HA 0.460 4.920 4.460 -0.000 0.000 0.213 252 C C 0.183 175.071 174.990 -0.169 0.000 1.319 252 C CA -0.839 58.005 59.018 -0.290 0.000 1.402 252 C CB -2.164 25.378 27.740 -0.331 0.000 1.819 252 C HN 0.752 nan 8.230 nan 0.000 0.491 253 H N 1.963 120.967 119.070 -0.110 0.000 3.125 253 H HA 0.116 4.671 4.556 -0.000 0.000 0.310 253 H C 0.539 175.828 175.328 -0.064 0.000 0.980 253 H CA 0.579 56.593 56.048 -0.057 0.000 1.422 253 H CB 0.613 30.375 29.762 -0.001 0.000 1.432 253 H HN 0.468 nan 8.280 nan 0.000 0.577 254 T N 4.895 119.497 114.554 0.081 0.000 2.772 254 T HA 0.147 4.497 4.350 -0.000 0.000 0.288 254 T C 0.145 174.918 174.700 0.122 0.000 0.994 254 T CA -0.992 61.141 62.100 0.056 0.000 0.951 254 T CB 0.376 69.229 68.868 -0.025 0.000 0.933 254 T HN 0.563 nan 8.240 nan 0.000 0.447 255 N N 2.652 121.424 118.700 0.120 0.000 2.438 255 N HA 0.477 5.217 4.740 -0.000 0.000 0.282 255 N C -1.277 174.290 175.510 0.095 0.000 1.037 255 N CA -0.343 52.760 53.050 0.088 0.000 0.942 255 N CB 1.573 40.056 38.487 -0.007 0.000 1.136 255 N HN 0.433 nan 8.380 nan 0.000 0.481 256 F N 1.500 121.269 119.950 -0.302 0.000 2.569 256 F HA 0.493 5.020 4.527 -0.000 0.000 0.312 256 F C -0.781 174.810 175.800 -0.348 0.000 1.109 256 F CA -0.984 56.766 58.000 -0.416 0.000 0.919 256 F CB 1.381 40.105 39.000 -0.460 0.000 1.211 256 F HN 0.430 nan 8.300 nan 0.000 0.446 257 S N 2.654 117.901 115.700 -0.755 0.000 2.537 257 S HA 0.744 5.214 4.470 -0.000 0.000 0.270 257 S C -0.767 173.368 174.600 -0.776 0.000 1.142 257 S CA -0.273 57.481 58.200 -0.745 0.000 0.870 257 S CB 1.417 64.449 63.200 -0.279 0.000 1.112 257 S HN 0.981 nan 8.310 nan 0.000 0.466 258 T N -0.649 113.524 114.554 -0.636 0.000 2.910 258 T HA 0.487 4.837 4.350 -0.000 0.000 0.279 258 T C 1.040 175.489 174.700 -0.419 0.000 0.989 258 T CA -0.800 61.044 62.100 -0.427 0.000 0.968 258 T CB 1.150 69.847 68.868 -0.284 0.000 1.135 258 T HN 0.742 nan 8.240 nan 0.000 0.562 259 K N 0.014 120.203 120.400 -0.353 0.000 2.063 259 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 259 K C 2.431 178.863 176.600 -0.280 0.000 1.048 259 K CA 1.437 57.523 56.287 -0.334 0.000 0.928 259 K CB -0.880 31.500 32.500 -0.199 0.000 0.713 259 K HN 0.715 nan 8.250 nan 0.000 0.442 260 A N 0.898 123.535 122.820 -0.305 0.000 1.933 260 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 260 A C 2.057 179.525 177.584 -0.193 0.000 1.175 260 A CA 1.646 53.452 52.037 -0.384 0.000 0.628 260 A CB -0.392 18.106 19.000 -0.836 0.000 0.814 260 A HN 0.339 nan 8.150 nan 0.000 0.444 261 M N -1.280 118.223 119.600 -0.161 0.000 2.319 261 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 261 M C 1.993 178.266 176.300 -0.046 0.000 1.068 261 M CA 0.991 56.274 55.300 -0.028 0.000 1.118 261 M CB -0.081 32.479 32.600 -0.067 0.000 1.395 261 M HN 0.295 nan 8.290 nan 0.000 0.435 262 R N -0.063 120.355 120.500 -0.137 0.000 2.299 262 R HA 0.100 4.440 4.340 -0.000 0.000 0.197 262 R C 0.233 176.487 176.300 -0.076 0.000 0.971 262 R CA 0.271 56.299 56.100 -0.119 0.000 1.030 262 R CB 0.056 30.203 30.300 -0.256 0.000 0.932 262 R HN 0.446 nan 8.270 nan 0.000 0.477 263 E N 0.769 120.930 120.200 -0.064 0.000 2.322 263 E HA 0.068 4.418 4.350 -0.000 0.000 0.257 263 E C -0.305 176.302 176.600 0.011 0.000 1.155 263 E CA -0.696 55.686 56.400 -0.031 0.000 0.936 263 E CB 0.683 30.360 29.700 -0.039 0.000 1.130 263 E HN -0.092 nan 8.360 nan 0.000 0.465 264 E N 1.317 121.526 120.200 0.015 0.000 2.465 264 E HA -0.074 4.276 4.350 -0.000 0.000 0.260 264 E C -0.585 176.038 176.600 0.039 0.000 0.980 264 E CA 0.407 56.820 56.400 0.021 0.000 0.927 264 E CB -0.066 29.644 29.700 0.015 0.000 0.934 264 E HN 0.505 nan 8.360 nan 0.000 0.459 265 N N 1.189 119.906 118.700 0.028 0.000 2.740 265 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 265 N C 0.875 176.422 175.510 0.061 0.000 1.062 265 N CA 0.545 53.608 53.050 0.021 0.000 0.704 265 N CB -0.861 37.628 38.487 0.003 0.000 0.968 265 N HN 0.651 nan 8.380 nan 0.000 0.547 266 G N -0.471 108.383 108.800 0.089 0.000 2.650 266 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.214 266 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.214 266 G C 1.342 176.310 174.900 0.114 0.000 1.136 266 G CA 0.368 45.572 45.100 0.173 0.000 0.789 266 G HN 0.321 nan 8.290 nan 0.000 0.536 267 L N 1.017 122.258 121.223 0.031 0.000 2.189 267 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 267 L C 2.557 179.396 176.870 -0.051 0.000 1.097 267 L CA 2.029 56.867 54.840 -0.005 0.000 0.764 267 L CB -0.385 41.659 42.059 -0.025 0.000 0.900 267 L HN 0.252 nan 8.230 nan 0.000 0.436 268 K N -1.379 118.948 120.400 -0.123 0.000 2.032 268 K HA -0.248 4.071 4.320 -0.000 0.000 0.209 268 K C 2.046 178.460 176.600 -0.311 0.000 1.048 268 K CA 2.228 58.346 56.287 -0.282 0.000 0.927 268 K CB -0.363 31.851 32.500 -0.475 0.000 0.712 268 K HN 0.419 nan 8.250 nan 0.000 0.441 269 Y N 0.545 120.831 120.300 -0.022 0.000 2.395 269 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 269 Y C 2.053 177.948 175.900 -0.008 0.000 1.123 269 Y CA 0.516 58.606 58.100 -0.016 0.000 1.227 269 Y CB -0.118 38.329 38.460 -0.022 0.000 1.012 269 Y HN 0.004 nan 8.280 nan 0.000 0.552 270 I N 0.257 120.902 120.570 0.125 0.000 2.179 270 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 270 I C 2.083 178.152 176.117 -0.079 0.000 1.088 270 I CA 1.657 63.005 61.300 0.080 0.000 1.357 270 I CB -0.330 37.738 38.000 0.113 0.000 1.051 270 I HN 0.237 nan 8.210 nan 0.000 0.409 271 E N 0.476 120.633 120.200 -0.071 0.000 2.110 271 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 271 E C 2.082 178.631 176.600 -0.086 0.000 0.988 271 E CA 1.167 57.509 56.400 -0.096 0.000 0.804 271 E CB -0.050 29.600 29.700 -0.084 0.000 0.745 271 E HN 0.503 nan 8.360 nan 0.000 0.458 272 E N 0.274 120.442 120.200 -0.054 0.000 2.106 272 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 272 E C 2.064 178.663 176.600 -0.002 0.000 0.984 272 E CA 0.829 57.218 56.400 -0.019 0.000 0.806 272 E CB -0.068 29.650 29.700 0.030 0.000 0.750 272 E HN 0.234 nan 8.360 nan 0.000 0.458 273 A N 1.128 123.954 122.820 0.009 0.000 1.898 273 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 273 A C 2.151 179.677 177.584 -0.097 0.000 1.181 273 A CA 0.997 53.059 52.037 0.041 0.000 0.620 273 A CB -0.545 18.574 19.000 0.199 0.000 0.819 273 A HN 0.132 nan 8.150 nan 0.000 0.442 274 I N -0.365 120.040 120.570 -0.275 0.000 2.286 274 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 274 I C 2.514 178.577 176.117 -0.091 0.000 1.115 274 I CA 1.754 62.934 61.300 -0.200 0.000 1.392 274 I CB -0.263 37.615 38.000 -0.203 0.000 1.065 274 I HN 0.469 nan 8.210 nan 0.000 0.418 275 E N 1.819 121.965 120.200 -0.091 0.000 2.058 275 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 275 E C 2.017 178.540 176.600 -0.129 0.000 0.997 275 E CA 1.825 58.169 56.400 -0.095 0.000 0.801 275 E CB -0.102 29.560 29.700 -0.064 0.000 0.746 275 E HN 0.321 nan 8.360 nan 0.000 0.450 276 K N -0.180 120.171 120.400 -0.081 0.000 2.097 276 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 276 K C 2.274 178.801 176.600 -0.123 0.000 1.050 276 K CA 1.336 57.584 56.287 -0.065 0.000 0.938 276 K CB -0.192 32.316 32.500 0.015 0.000 0.718 276 K HN 0.174 nan 8.250 nan 0.000 0.442 277 L N 1.091 122.222 121.223 -0.153 0.000 2.083 277 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 277 L C 2.502 178.959 176.870 -0.689 0.000 1.083 277 L CA 1.345 56.025 54.840 -0.267 0.000 0.752 277 L CB -0.693 41.331 42.059 -0.057 0.000 0.899 277 L HN 0.265 nan 8.230 nan 0.000 0.433 278 S N -0.370 114.718 115.700 -1.021 0.000 2.442 278 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 278 S C 1.736 175.957 174.600 -0.631 0.000 1.007 278 S CA 0.910 58.210 58.200 -1.500 0.000 0.965 278 S CB -0.289 62.388 63.200 -0.871 0.000 0.773 278 S HN 0.447 nan 8.310 nan 0.000 0.504 279 K N 0.248 120.434 120.400 -0.358 0.000 2.393 279 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 279 K C 1.396 177.939 176.600 -0.095 0.000 1.026 279 K CA 0.122 56.305 56.287 -0.174 0.000 1.064 279 K CB 0.173 32.601 32.500 -0.120 0.000 0.833 279 K HN 0.205 nan 8.250 nan 0.000 0.521 280 R N -0.067 120.378 120.500 -0.091 0.000 2.668 280 R HA 0.058 4.398 4.340 -0.000 0.000 0.435 280 R C 0.843 177.230 176.300 0.145 0.000 1.059 280 R CA -0.002 56.129 56.100 0.052 0.000 1.073 280 R CB 0.103 30.457 30.300 0.091 0.000 1.401 280 R HN 0.156 nan 8.270 nan 0.000 0.590 281 H N 0.447 119.505 119.070 -0.020 0.000 2.290 281 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 281 H C 1.774 177.171 175.328 0.116 0.000 1.087 281 H CA 2.279 58.366 56.048 0.065 0.000 1.291 281 H CB 0.450 30.279 29.762 0.111 0.000 1.369 281 H HN 0.149 nan 8.280 nan 0.000 0.492 282 Q N -1.180 118.626 119.800 0.011 0.000 2.291 282 Q HA -0.116 4.223 4.340 -0.000 0.000 0.205 282 Q C 1.759 177.743 176.000 -0.027 0.000 0.970 282 Q CA 1.200 56.963 55.803 -0.067 0.000 0.876 282 Q CB -0.292 28.479 28.738 0.054 0.000 0.935 282 Q HN 0.678 nan 8.270 nan 0.000 0.455 283 Y N -0.676 119.591 120.300 -0.054 0.000 2.242 283 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 283 Y C 1.811 177.597 175.900 -0.190 0.000 1.137 283 Y CA 1.830 59.887 58.100 -0.071 0.000 1.181 283 Y CB -0.027 38.427 38.460 -0.010 0.000 0.989 283 Y HN 0.272 nan 8.280 nan 0.000 0.527 284 H N -0.813 118.047 119.070 -0.351 0.000 2.333 284 H HA -0.131 4.425 4.556 -0.000 0.000 0.302 284 H C 2.256 177.001 175.328 -0.972 0.000 1.075 284 H CA 1.498 57.072 56.048 -0.791 0.000 1.348 284 H CB 0.065 29.381 29.762 -0.743 0.000 1.393 284 H HN 0.275 nan 8.280 nan 0.000 0.509 285 I N 1.334 121.601 120.570 -0.505 0.000 2.145 285 I HA -0.307 3.863 4.170 -0.000 0.000 0.244 285 I C 2.389 178.400 176.117 -0.178 0.000 1.075 285 I CA 1.356 62.485 61.300 -0.286 0.000 1.332 285 I CB -0.818 37.039 38.000 -0.238 0.000 1.033 285 I HN 0.252 nan 8.210 nan 0.000 0.410 286 R N 0.336 120.706 120.500 -0.217 0.000 2.152 286 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 286 R C 2.019 178.216 176.300 -0.172 0.000 1.117 286 R CA 1.306 57.309 56.100 -0.162 0.000 0.981 286 R CB -0.238 29.964 30.300 -0.164 0.000 0.870 286 R HN 0.368 nan 8.270 nan 0.000 0.451 287 A N -0.508 122.138 122.820 -0.289 0.000 2.218 287 A HA -0.010 4.309 4.320 -0.000 0.000 0.209 287 A C 0.762 178.451 177.584 0.175 0.000 1.168 287 A CA 0.427 52.368 52.037 -0.160 0.000 0.804 287 A CB 0.107 18.890 19.000 -0.362 0.000 0.834 287 A HN 0.209 nan 8.150 nan 0.000 0.482 288 Y N 0.271 120.526 120.300 -0.075 0.000 2.467 288 Y HA 0.246 4.795 4.550 -0.000 0.000 0.250 288 Y C -0.203 175.688 175.900 -0.015 0.000 1.155 288 Y CA -0.780 57.301 58.100 -0.031 0.000 1.249 288 Y CB 0.101 38.565 38.460 0.006 0.000 1.146 288 Y HN 0.640 nan 8.280 nan 0.000 0.524 289 D N -3.519 116.961 120.400 0.133 0.000 2.609 289 D HA 0.296 4.936 4.640 -0.000 0.000 0.239 289 D C -2.758 173.588 176.300 0.076 0.000 1.229 289 D CA -2.009 52.043 54.000 0.087 0.000 0.808 289 D CB 1.751 42.602 40.800 0.084 0.000 1.448 289 D HN -0.330 nan 8.370 nan 0.000 0.433 290 P HA 0.003 nan 4.420 nan 0.000 0.230 290 P C 0.215 177.555 177.300 0.066 0.000 1.158 290 P CA 0.730 63.881 63.100 0.084 0.000 0.769 290 P CB 0.184 31.947 31.700 0.105 0.000 0.807 291 K N -0.588 119.848 120.400 0.060 0.000 2.570 291 K HA 0.324 4.643 4.320 -0.000 0.000 0.210 291 K C 0.860 177.484 176.600 0.040 0.000 1.048 291 K CA 0.262 56.579 56.287 0.050 0.000 1.167 291 K CB -0.396 32.135 32.500 0.051 0.000 0.892 291 K HN 0.036 nan 8.250 nan 0.000 0.480 292 G N 0.828 109.648 108.800 0.032 0.000 2.203 292 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.263 292 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.263 292 G C 0.695 175.602 174.900 0.011 0.000 1.012 292 G CA 0.470 45.577 45.100 0.012 0.000 0.749 292 G HN 0.581 nan 8.290 nan 0.000 0.512 293 G N -1.754 107.065 108.800 0.032 0.000 2.231 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 293 G C 1.201 176.134 174.900 0.054 0.000 0.996 293 G CA 0.607 45.732 45.100 0.041 0.000 0.645 293 G HN 1.008 nan 8.290 nan 0.000 0.498 294 L N 0.559 121.813 121.223 0.051 0.000 2.109 294 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 294 L C 2.446 179.353 176.870 0.062 0.000 1.086 294 L CA 1.597 56.469 54.840 0.054 0.000 0.760 294 L CB -0.340 41.748 42.059 0.048 0.000 0.910 294 L HN 0.114 nan 8.230 nan 0.000 0.437 295 D N -0.073 120.366 120.400 0.065 0.000 2.117 295 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 295 D C 1.879 178.226 176.300 0.079 0.000 0.982 295 D CA 0.973 55.016 54.000 0.070 0.000 0.828 295 D CB -0.220 40.623 40.800 0.071 0.000 0.967 295 D HN 0.170 nan 8.370 nan 0.000 0.464 296 N N 0.647 119.398 118.700 0.085 0.000 2.364 296 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 296 N C 1.575 177.146 175.510 0.101 0.000 1.022 296 N CA 0.656 53.765 53.050 0.099 0.000 0.883 296 N CB -0.030 38.525 38.487 0.114 0.000 0.965 296 N HN 0.081 nan 8.380 nan 0.000 0.438 297 A N 1.075 123.949 122.820 0.091 0.000 1.978 297 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 297 A C 2.189 179.833 177.584 0.100 0.000 1.170 297 A CA 1.090 53.182 52.037 0.092 0.000 0.636 297 A CB -0.319 18.728 19.000 0.079 0.000 0.810 297 A HN 0.279 nan 8.150 nan 0.000 0.448 298 R N -1.423 119.134 120.500 0.096 0.000 2.189 298 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 298 R C 2.354 178.725 176.300 0.119 0.000 1.074 298 R CA 1.369 57.530 56.100 0.102 0.000 0.991 298 R CB -0.122 30.231 30.300 0.089 0.000 0.883 298 R HN 0.621 nan 8.270 nan 0.000 0.457 299 R N 0.473 121.045 120.500 0.120 0.000 2.102 299 R HA 0.140 4.479 4.340 -0.000 0.000 0.208 299 R C 0.467 176.857 176.300 0.150 0.000 1.131 299 R CA 0.145 56.325 56.100 0.134 0.000 1.054 299 R CB 0.296 30.667 30.300 0.118 0.000 0.954 299 R HN 0.041 nan 8.270 nan 0.000 0.465 300 L N 3.243 124.546 121.223 0.133 0.000 2.376 300 L HA 0.103 4.443 4.340 -0.000 0.000 0.250 300 L C 0.702 177.639 176.870 0.111 0.000 1.335 300 L CA -0.061 54.852 54.840 0.122 0.000 1.214 300 L CB 0.691 42.827 42.059 0.127 0.000 1.395 300 L HN 0.451 nan 8.230 nan 0.000 0.424 301 T N -4.011 110.622 114.554 0.132 0.000 3.022 301 T HA 0.147 4.496 4.350 -0.000 0.000 0.250 301 T C 1.439 176.127 174.700 -0.020 0.000 1.060 301 T CA 0.431 62.624 62.100 0.154 0.000 1.013 301 T CB 0.634 69.709 68.868 0.345 0.000 0.982 301 T HN 0.604 nan 8.240 nan 0.000 0.508 302 G N 0.820 109.558 108.800 -0.103 0.000 2.143 302 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.249 302 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.249 302 G C -0.127 174.438 174.900 -0.558 0.000 0.981 302 G CA 0.138 45.040 45.100 -0.330 0.000 0.665 302 G HN 0.576 nan 8.290 nan 0.000 0.528 303 F N -2.106 117.835 119.950 -0.016 0.000 2.639 303 F HA 0.673 5.200 4.527 -0.001 0.000 0.339 303 F C 1.319 177.102 175.800 -0.027 0.000 1.071 303 F CA -0.570 57.359 58.000 -0.118 0.000 0.994 303 F CB 0.885 39.729 39.000 -0.261 0.000 1.341 303 F HN 0.193 nan 8.300 nan 0.000 0.498 304 H N -0.424 118.776 119.070 0.218 0.000 2.713 304 H HA -0.167 4.389 4.556 -0.000 0.000 0.311 304 H C -0.420 174.959 175.328 0.084 0.000 1.175 304 H CA 0.730 56.848 56.048 0.118 0.000 1.143 304 H CB -1.629 28.206 29.762 0.122 0.000 1.434 304 H HN 0.625 nan 8.280 nan 0.000 0.418 305 E N -1.728 118.539 120.200 0.113 0.000 2.442 305 E HA -0.203 4.147 4.350 -0.000 0.000 0.256 305 E C 0.157 176.798 176.600 0.069 0.000 1.095 305 E CA 0.809 57.245 56.400 0.060 0.000 0.747 305 E CB -1.461 28.274 29.700 0.059 0.000 1.310 305 E HN 0.715 nan 8.360 nan 0.000 0.396 306 T N -2.818 111.769 114.554 0.056 0.000 2.907 306 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 306 T C 0.209 174.893 174.700 -0.027 0.000 1.066 306 T CA -0.272 61.855 62.100 0.044 0.000 1.012 306 T CB 2.132 71.061 68.868 0.101 0.000 1.184 306 T HN 0.212 nan 8.240 nan 0.000 0.522 307 S N 1.317 117.003 115.700 -0.023 0.000 2.646 307 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 307 S C 0.052 174.636 174.600 -0.025 0.000 1.222 307 S CA -1.019 57.146 58.200 -0.058 0.000 1.014 307 S CB 0.505 63.669 63.200 -0.061 0.000 0.991 307 S HN 0.834 nan 8.310 nan 0.000 0.533 308 N N 0.475 119.141 118.700 -0.055 0.000 2.513 308 N HA 0.059 4.799 4.740 -0.000 0.000 0.268 308 N C 0.996 176.543 175.510 0.061 0.000 1.180 308 N CA -0.126 52.916 53.050 -0.012 0.000 0.948 308 N CB 0.582 39.040 38.487 -0.048 0.000 1.083 308 N HN 0.809 nan 8.380 nan 0.000 0.455 309 I N 3.623 124.256 120.570 0.106 0.000 2.423 309 I HA -0.294 3.875 4.170 -0.000 0.000 0.254 309 I C 1.199 177.476 176.117 0.267 0.000 1.151 309 I CA 1.187 62.593 61.300 0.175 0.000 1.421 309 I CB 0.082 38.163 38.000 0.135 0.000 1.079 309 I HN 0.526 nan 8.210 nan 0.000 0.431 310 N N 0.495 119.291 118.700 0.160 0.000 2.415 310 N HA 0.008 4.748 4.740 -0.000 0.000 0.176 310 N C -0.326 175.202 175.510 0.030 0.000 1.042 310 N CA 0.587 53.722 53.050 0.143 0.000 0.902 310 N CB 0.025 38.560 38.487 0.080 0.000 0.986 310 N HN 0.363 nan 8.380 nan 0.000 0.447 311 D N 0.213 120.574 120.400 -0.065 0.000 2.278 311 D HA 0.164 4.803 4.640 -0.000 0.000 0.245 311 D C -0.875 175.238 176.300 -0.312 0.000 1.052 311 D CA -0.470 53.434 54.000 -0.159 0.000 0.834 311 D CB 1.505 42.251 40.800 -0.091 0.000 1.194 311 D HN -0.064 nan 8.370 nan 0.000 0.481 312 F N 2.148 121.807 119.950 -0.486 0.000 2.404 312 F HA 0.360 4.886 4.527 -0.001 0.000 0.345 312 F C 0.128 175.826 175.800 -0.169 0.000 1.110 312 F CA -0.170 57.610 58.000 -0.366 0.000 1.130 312 F CB 0.756 39.572 39.000 -0.307 0.000 1.129 312 F HN 0.263 nan 8.300 nan 0.000 0.500 313 S N 4.291 119.582 115.700 -0.681 0.000 2.579 313 S HA 0.950 5.420 4.470 -0.000 0.000 0.272 313 S C -1.221 173.069 174.600 -0.517 0.000 1.141 313 S CA -0.630 57.334 58.200 -0.394 0.000 0.843 313 S CB 1.507 64.571 63.200 -0.226 0.000 1.122 313 S HN 1.145 nan 8.310 nan 0.000 0.468 314 A N 0.136 122.812 122.820 -0.241 0.000 2.539 314 A HA 1.046 5.365 4.320 -0.000 0.000 0.296 314 A C -0.111 177.414 177.584 -0.098 0.000 1.073 314 A CA -0.420 51.512 52.037 -0.175 0.000 0.700 314 A CB 1.378 20.322 19.000 -0.093 0.000 1.296 314 A HN 2.208 nan 8.150 nan 0.000 0.405 315 G N -0.700 108.053 108.800 -0.079 0.000 2.556 315 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 315 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 315 G C -1.445 173.426 174.900 -0.048 0.000 1.516 315 G CA -0.423 44.641 45.100 -0.060 0.000 0.824 315 G HN 1.173 nan 8.290 nan 0.000 0.535 316 V N 1.657 121.546 119.914 -0.041 0.000 2.508 316 V HA 0.411 4.531 4.120 -0.000 0.000 0.281 316 V C 1.526 177.599 176.094 -0.035 0.000 1.041 316 V CA 1.447 63.725 62.300 -0.036 0.000 1.016 316 V CB 0.472 32.275 31.823 -0.034 0.000 0.984 316 V HN 2.536 nan 8.190 nan 0.000 0.478 317 A N 4.501 127.302 122.820 -0.031 0.000 3.153 317 A HA -0.207 4.112 4.320 -0.000 0.000 0.265 317 A C 0.788 178.352 177.584 -0.034 0.000 1.212 317 A CA 1.171 53.192 52.037 -0.026 0.000 1.018 317 A CB -1.981 17.005 19.000 -0.023 0.000 1.130 317 A HN 0.827 nan 8.150 nan 0.000 0.873 318 N N 0.056 118.729 118.700 -0.045 0.000 2.437 318 N HA 0.356 5.096 4.740 -0.000 0.000 0.243 318 N C 0.801 176.270 175.510 -0.068 0.000 1.041 318 N CA -0.389 52.626 53.050 -0.057 0.000 0.940 318 N CB 0.385 38.831 38.487 -0.067 0.000 1.133 318 N HN 0.492 nan 8.380 nan 0.000 0.506 319 R N 1.337 121.798 120.500 -0.064 0.000 2.319 319 R HA 0.135 4.475 4.340 -0.000 0.000 0.204 319 R C 0.676 176.933 176.300 -0.071 0.000 0.954 319 R CA 0.216 56.275 56.100 -0.068 0.000 1.066 319 R CB 0.359 30.630 30.300 -0.049 0.000 0.991 319 R HN 0.377 nan 8.270 nan 0.000 0.486 320 S N 0.073 115.724 115.700 -0.082 0.000 2.524 320 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 320 S C 0.537 175.068 174.600 -0.115 0.000 0.986 320 S CA -0.264 57.878 58.200 -0.096 0.000 0.911 320 S CB 0.770 63.906 63.200 -0.107 0.000 0.805 320 S HN 0.350 nan 8.310 nan 0.000 0.501 321 A N 1.024 123.770 122.820 -0.122 0.000 2.286 321 A HA 0.587 4.907 4.320 -0.000 0.000 0.286 321 A C 1.287 178.763 177.584 -0.180 0.000 1.097 321 A CA -0.392 51.546 52.037 -0.164 0.000 0.821 321 A CB 0.327 19.231 19.000 -0.161 0.000 1.076 321 A HN 0.232 nan 8.150 nan 0.000 0.490 322 S N 0.078 115.610 115.700 -0.280 0.000 2.348 322 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 322 S C 0.649 175.135 174.600 -0.190 0.000 1.033 322 S CA 1.011 59.049 58.200 -0.270 0.000 1.010 322 S CB -0.302 62.561 63.200 -0.561 0.000 0.891 322 S HN 0.568 nan 8.310 nan 0.000 0.442 323 I N 1.454 121.867 120.570 -0.262 0.000 2.404 323 I HA 0.436 4.605 4.170 -0.000 0.000 0.293 323 I C 0.115 176.205 176.117 -0.046 0.000 0.992 323 I CA -0.886 60.383 61.300 -0.052 0.000 1.149 323 I CB 1.288 39.287 38.000 -0.003 0.000 1.315 323 I HN 0.107 nan 8.210 nan 0.000 0.446 324 R N 6.523 127.035 120.500 0.020 0.000 2.338 324 R HA 0.645 4.985 4.340 -0.000 0.000 0.317 324 R C -1.112 175.225 176.300 0.061 0.000 0.968 324 R CA -0.531 55.573 56.100 0.006 0.000 0.849 324 R CB 1.089 31.373 30.300 -0.026 0.000 1.128 324 R HN 0.568 nan 8.270 nan 0.000 0.448 325 I N 7.305 127.888 120.570 0.021 0.000 2.312 325 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 325 I C -1.970 174.122 176.117 -0.041 0.000 1.031 325 I CA -2.434 58.868 61.300 0.002 0.000 1.293 325 I CB 1.538 39.529 38.000 -0.015 0.000 1.403 325 I HN 0.460 nan 8.210 nan 0.000 0.484 326 P HA 0.147 nan 4.420 nan 0.000 0.274 326 P C 0.503 177.757 177.300 -0.075 0.000 1.231 326 P CA -0.477 62.579 63.100 -0.074 0.000 0.790 326 P CB 0.755 32.394 31.700 -0.102 0.000 0.951 327 R N 1.094 121.571 120.500 -0.037 0.000 2.096 327 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 327 R C 1.598 177.876 176.300 -0.038 0.000 1.139 327 R CA 2.337 58.419 56.100 -0.030 0.000 0.952 327 R CB -0.936 29.358 30.300 -0.011 0.000 0.854 327 R HN 0.449 nan 8.270 nan 0.000 0.436 328 T N 0.163 114.696 114.554 -0.036 0.000 2.699 328 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 328 T C 1.754 176.420 174.700 -0.057 0.000 1.036 328 T CA 1.631 63.714 62.100 -0.029 0.000 1.147 328 T CB -0.136 68.730 68.868 -0.004 0.000 0.862 328 T HN 0.077 nan 8.240 nan 0.000 0.446 329 V N 1.099 120.941 119.914 -0.120 0.000 2.453 329 V HA -0.023 4.097 4.120 -0.000 0.000 0.247 329 V C 2.843 178.891 176.094 -0.076 0.000 1.048 329 V CA 1.713 63.932 62.300 -0.134 0.000 1.049 329 V CB -1.316 30.349 31.823 -0.262 0.000 0.672 329 V HN 0.577 nan 8.190 nan 0.000 0.457 330 G N -0.581 108.180 108.800 -0.065 0.000 2.421 330 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 330 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 330 G C 1.502 176.382 174.900 -0.032 0.000 1.171 330 G CA 0.603 45.677 45.100 -0.044 0.000 0.775 330 G HN 0.454 nan 8.290 nan 0.000 0.543 331 Q N 0.503 120.287 119.800 -0.027 0.000 2.050 331 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 331 Q C 2.304 178.295 176.000 -0.014 0.000 0.980 331 Q CA 1.299 57.092 55.803 -0.017 0.000 0.840 331 Q CB -0.356 28.375 28.738 -0.011 0.000 0.898 331 Q HN 0.631 nan 8.270 nan 0.000 0.424 332 E N 0.611 120.802 120.200 -0.015 0.000 2.481 332 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 332 E C -0.194 176.401 176.600 -0.008 0.000 1.047 332 E CA -0.135 56.261 56.400 -0.007 0.000 0.867 332 E CB 0.084 29.785 29.700 0.001 0.000 0.858 332 E HN 0.228 nan 8.360 nan 0.000 0.513 333 K N 0.864 121.254 120.400 -0.017 0.000 3.035 333 K HA -0.250 4.069 4.320 -0.000 0.000 0.262 333 K C -0.583 176.014 176.600 -0.005 0.000 1.024 333 K CA 1.089 57.367 56.287 -0.016 0.000 0.748 333 K CB -1.518 30.973 32.500 -0.015 0.000 1.247 333 K HN 0.270 nan 8.250 nan 0.000 0.482 334 K N -2.589 117.807 120.400 -0.007 0.000 2.660 334 K HA 0.615 4.934 4.320 -0.000 0.000 0.285 334 K C 0.092 176.691 176.600 -0.002 0.000 0.997 334 K CA -0.685 55.606 56.287 0.007 0.000 0.861 334 K CB 1.798 34.306 32.500 0.014 0.000 1.469 334 K HN 0.138 nan 8.250 nan 0.000 0.395 335 G N 0.568 109.379 108.800 0.018 0.000 1.954 335 G HA2 0.064 4.024 3.960 -0.000 0.000 0.169 335 G HA3 0.064 4.024 3.960 -0.000 0.000 0.169 335 G C -1.806 173.167 174.900 0.122 0.000 1.013 335 G CA -0.012 45.131 45.100 0.072 0.000 1.258 335 G HN 1.315 nan 8.290 nan 0.000 0.442 336 Y N -0.456 119.859 120.300 0.025 0.000 2.609 336 Y HA 0.789 5.338 4.550 -0.000 0.000 0.336 336 Y C -0.569 175.394 175.900 0.105 0.000 1.129 336 Y CA -1.731 56.363 58.100 -0.009 0.000 1.040 336 Y CB 0.760 39.191 38.460 -0.048 0.000 1.310 336 Y HN 1.191 nan 8.280 nan 0.000 0.460 337 F N -0.391 119.663 119.950 0.173 0.000 2.557 337 F HA 0.776 5.303 4.527 -0.000 0.000 0.336 337 F C -0.624 175.351 175.800 0.292 0.000 1.058 337 F CA -1.225 56.858 58.000 0.139 0.000 0.988 337 F CB 1.937 41.000 39.000 0.106 0.000 1.275 337 F HN 0.689 nan 8.300 nan 0.000 0.488 338 E N 1.492 121.911 120.200 0.365 0.000 2.182 338 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 338 E C -1.732 175.034 176.600 0.276 0.000 0.879 338 E CA -0.694 55.854 56.400 0.246 0.000 0.754 338 E CB 1.001 30.808 29.700 0.178 0.000 1.162 338 E HN 0.701 nan 8.360 nan 0.000 0.419 339 D N 4.136 124.697 120.400 0.268 0.000 2.339 339 D HA 0.100 4.740 4.640 -0.000 0.000 0.241 339 D C 0.393 176.774 176.300 0.135 0.000 1.183 339 D CA -0.057 54.107 54.000 0.274 0.000 0.859 339 D CB 0.615 41.633 40.800 0.364 0.000 1.067 339 D HN 0.475 nan 8.370 nan 0.000 0.484 340 R N 2.725 123.253 120.500 0.048 0.000 2.317 340 R HA 0.153 4.492 4.340 -0.000 0.000 0.208 340 R C 1.651 178.023 176.300 0.120 0.000 0.914 340 R CA 0.039 56.101 56.100 -0.063 0.000 1.060 340 R CB 0.626 30.756 30.300 -0.283 0.000 1.015 340 R HN 0.294 nan 8.270 nan 0.000 0.498 341 R N 0.632 121.246 120.500 0.190 0.000 2.093 341 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 341 R C -1.622 174.808 176.300 0.217 0.000 1.101 341 R CA 0.200 56.468 56.100 0.280 0.000 0.979 341 R CB -1.120 29.470 30.300 0.483 0.000 0.877 341 R HN 0.103 nan 8.270 nan 0.000 0.441 342 P HA -0.039 nan 4.420 nan 0.000 0.265 342 P C -0.289 176.975 177.300 -0.060 0.000 1.193 342 P CA 0.459 63.424 63.100 -0.225 0.000 0.765 342 P CB 1.054 32.421 31.700 -0.556 0.000 0.823 343 S N 2.734 118.420 115.700 -0.023 0.000 2.585 343 S HA 0.285 4.755 4.470 -0.000 0.000 0.273 343 S C 1.668 176.212 174.600 -0.093 0.000 1.339 343 S CA 0.070 58.263 58.200 -0.011 0.000 1.028 343 S CB 0.114 63.334 63.200 0.033 0.000 0.906 343 S HN 0.444 nan 8.310 nan 0.000 0.528 344 A N 3.475 126.248 122.820 -0.079 0.000 1.986 344 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 344 A C 1.678 179.152 177.584 -0.183 0.000 1.171 344 A CA 2.005 53.953 52.037 -0.149 0.000 0.640 344 A CB -0.856 18.127 19.000 -0.028 0.000 0.811 344 A HN 0.977 nan 8.150 nan 0.000 0.451 345 N N 0.066 118.740 118.700 -0.042 0.000 2.276 345 N HA 0.042 4.782 4.740 -0.000 0.000 0.212 345 N C 0.460 175.945 175.510 -0.041 0.000 1.127 345 N CA 0.349 53.403 53.050 0.007 0.000 0.834 345 N CB -1.719 36.843 38.487 0.126 0.000 1.014 345 N HN 0.591 nan 8.380 nan 0.000 0.491 346 C N -0.445 118.783 119.300 -0.120 0.000 2.705 346 C HA 0.387 4.847 4.460 -0.000 0.000 0.382 346 C C 0.501 175.404 174.990 -0.145 0.000 1.322 346 C CA -1.218 57.740 59.018 -0.099 0.000 2.290 346 C CB 0.214 27.858 27.740 -0.160 0.000 2.650 346 C HN 0.395 nan 8.230 nan 0.000 0.695 347 D N 2.698 123.090 120.400 -0.013 0.000 2.317 347 D HA 0.332 4.971 4.640 -0.000 0.000 0.234 347 D C -1.150 175.103 176.300 -0.079 0.000 1.112 347 D CA -2.263 51.789 54.000 0.086 0.000 0.840 347 D CB 1.423 42.443 40.800 0.366 0.000 1.078 347 D HN 0.409 nan 8.370 nan 0.000 0.486 348 P HA -0.151 nan 4.420 nan 0.000 0.218 348 P C 1.303 178.444 177.300 -0.265 0.000 1.146 348 P CA 0.821 63.673 63.100 -0.413 0.000 0.813 348 P CB 0.029 31.354 31.700 -0.624 0.000 0.778 349 F N 0.111 120.103 119.950 0.069 0.000 2.293 349 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 349 F C 2.838 178.639 175.800 0.002 0.000 1.086 349 F CA 1.086 59.111 58.000 0.042 0.000 1.375 349 F CB -1.448 37.623 39.000 0.119 0.000 1.045 349 F HN -0.005 nan 8.300 nan 0.000 0.516 350 S N -0.271 115.538 115.700 0.181 0.000 2.377 350 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 350 S C 2.221 176.855 174.600 0.056 0.000 1.030 350 S CA 1.020 59.283 58.200 0.105 0.000 0.970 350 S CB -0.480 62.783 63.200 0.105 0.000 0.830 350 S HN 0.052 nan 8.310 nan 0.000 0.473 351 V N 2.287 122.205 119.914 0.006 0.000 2.295 351 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 351 V C 2.924 178.990 176.094 -0.048 0.000 1.049 351 V CA 2.227 64.524 62.300 -0.005 0.000 1.024 351 V CB -1.521 30.148 31.823 -0.258 0.000 0.648 351 V HN 0.824 nan 8.190 nan 0.000 0.447 352 T N -1.824 112.594 114.554 -0.228 0.000 2.857 352 T HA -0.211 4.138 4.350 -0.000 0.000 0.266 352 T C 1.750 176.381 174.700 -0.115 0.000 1.048 352 T CA 1.528 63.358 62.100 -0.449 0.000 1.139 352 T CB -0.308 67.983 68.868 -0.961 0.000 0.874 352 T HN 0.584 nan 8.240 nan 0.000 0.455 353 E N 1.664 121.856 120.200 -0.013 0.000 2.058 353 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 353 E C 2.491 179.141 176.600 0.083 0.000 0.997 353 E CA 1.141 57.578 56.400 0.061 0.000 0.801 353 E CB -0.478 29.268 29.700 0.076 0.000 0.746 353 E HN 0.615 nan 8.360 nan 0.000 0.450 354 A N 1.038 123.891 122.820 0.055 0.000 1.908 354 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 354 A C 2.231 179.927 177.584 0.187 0.000 1.181 354 A CA 1.374 53.420 52.037 0.016 0.000 0.627 354 A CB -0.756 18.076 19.000 -0.282 0.000 0.818 354 A HN 0.325 nan 8.150 nan 0.000 0.445 355 L N -0.469 120.896 121.223 0.236 0.000 2.046 355 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 355 L C 2.414 179.369 176.870 0.142 0.000 1.077 355 L CA 0.801 55.783 54.840 0.237 0.000 0.747 355 L CB -0.456 41.567 42.059 -0.060 0.000 0.896 355 L HN 0.319 nan 8.230 nan 0.000 0.432 356 I N -0.173 120.467 120.570 0.117 0.000 2.202 356 I HA -0.236 3.933 4.170 -0.000 0.000 0.242 356 I C 2.692 178.914 176.117 0.175 0.000 1.091 356 I CA 1.488 62.888 61.300 0.166 0.000 1.368 356 I CB -1.108 36.998 38.000 0.177 0.000 1.058 356 I HN 0.259 nan 8.210 nan 0.000 0.410 357 R N -0.089 120.508 120.500 0.161 0.000 2.073 357 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 357 R C 2.279 178.661 176.300 0.137 0.000 1.134 357 R CA 1.988 58.167 56.100 0.131 0.000 0.952 357 R CB -0.573 29.801 30.300 0.123 0.000 0.850 357 R HN 0.332 nan 8.270 nan 0.000 0.433 358 T N -0.138 114.542 114.554 0.210 0.000 2.812 358 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 358 T C 1.971 176.791 174.700 0.199 0.000 1.042 358 T CA 1.149 63.379 62.100 0.217 0.000 1.140 358 T CB -0.091 69.036 68.868 0.431 0.000 0.870 358 T HN 0.356 nan 8.240 nan 0.000 0.445 359 C N 0.344 119.803 119.300 0.265 0.000 2.504 359 C HA 0.378 4.838 4.460 -0.000 0.000 0.279 359 C C 2.414 177.553 174.990 0.249 0.000 1.358 359 C CA -0.040 59.155 59.018 0.295 0.000 1.747 359 C CB -0.833 27.209 27.740 0.504 0.000 2.037 359 C HN 0.478 nan 8.230 nan 0.000 0.503 360 L N -0.677 120.682 121.223 0.228 0.000 2.609 360 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 360 L C 1.600 178.540 176.870 0.117 0.000 1.064 360 L CA 0.668 55.614 54.840 0.176 0.000 0.873 360 L CB -0.200 41.980 42.059 0.201 0.000 1.139 360 L HN 0.230 nan 8.230 nan 0.000 0.490 361 L N -0.253 121.035 121.223 0.109 0.000 2.640 361 L HA 0.206 4.546 4.340 -0.000 0.000 0.230 361 L C 0.019 176.922 176.870 0.056 0.000 1.123 361 L CA -0.191 54.692 54.840 0.073 0.000 0.900 361 L CB -0.053 42.046 42.059 0.067 0.000 1.146 361 L HN 0.254 nan 8.230 nan 0.000 0.484 362 N N 1.583 120.322 118.700 0.066 0.000 2.714 362 N HA -0.205 4.535 4.740 -0.000 0.000 0.252 362 N C -0.017 175.502 175.510 0.015 0.000 1.014 362 N CA 0.888 53.964 53.050 0.044 0.000 0.735 362 N CB -1.165 37.344 38.487 0.036 0.000 0.924 362 N HN 0.547 nan 8.380 nan 0.000 0.540 363 E N -0.034 120.170 120.200 0.006 0.000 2.373 363 E HA 0.427 4.777 4.350 -0.000 0.000 0.263 363 E C 0.815 177.369 176.600 -0.077 0.000 1.073 363 E CA 0.092 56.466 56.400 -0.042 0.000 0.894 363 E CB 0.850 30.508 29.700 -0.069 0.000 1.008 363 E HN 0.465 nan 8.360 nan 0.000 0.420 364 T N -1.506 112.990 114.554 -0.097 0.000 2.778 364 T HA 0.734 5.084 4.350 -0.000 0.000 0.293 364 T C 0.308 174.935 174.700 -0.121 0.000 1.144 364 T CA -0.455 61.582 62.100 -0.105 0.000 1.010 364 T CB 1.507 70.340 68.868 -0.059 0.000 1.325 364 T HN 0.807 nan 8.240 nan 0.000 0.515 365 G N 0.000 108.742 108.800 -0.097 0.000 5.446 365 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 365 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 365 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925