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 1lb1_1_F DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.590 177.584 0.010 0.000 1.274 3 A CA 0.000 52.041 52.037 0.006 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 I N 1.164 121.742 120.570 0.013 0.000 2.441 4 I HA 0.331 4.500 4.170 -0.001 0.000 0.287 4 I C 0.643 176.772 176.117 0.020 0.000 1.049 4 I CA 0.191 61.501 61.300 0.016 0.000 1.381 4 I CB 0.700 38.711 38.000 0.017 0.000 1.409 4 I HN 0.648 nan 8.210 nan 0.000 0.523 5 R N 5.467 125.980 120.500 0.023 0.000 2.387 5 R HA 0.500 4.840 4.340 -0.001 0.000 0.314 5 R C -0.644 175.678 176.300 0.037 0.000 0.958 5 R CA -0.842 55.277 56.100 0.032 0.000 0.846 5 R CB 1.851 32.172 30.300 0.034 0.000 1.147 5 R HN 0.402 nan 8.270 nan 0.000 0.447 6 K N 2.203 122.633 120.400 0.050 0.000 2.422 6 K HA 0.297 4.616 4.320 -0.001 0.000 0.251 6 K C -0.998 175.648 176.600 0.076 0.000 0.933 6 K CA -0.825 55.489 56.287 0.045 0.000 0.798 6 K CB 2.691 35.209 32.500 0.030 0.000 1.238 6 K HN 0.371 nan 8.250 nan 0.000 0.428 7 K N 3.138 123.566 120.400 0.046 0.000 2.240 7 K HA 0.373 4.692 4.320 -0.001 0.000 0.271 7 K C -0.962 175.645 176.600 0.012 0.000 1.018 7 K CA -0.526 55.787 56.287 0.045 0.000 0.874 7 K CB 0.838 33.287 32.500 -0.086 0.000 1.098 7 K HN 0.560 nan 8.250 nan 0.000 0.458 8 L N 5.382 126.671 121.223 0.111 0.000 2.313 8 L HA 0.462 4.801 4.340 -0.001 0.000 0.283 8 L C -1.433 175.519 176.870 0.137 0.000 1.013 8 L CA -0.844 54.060 54.840 0.107 0.000 0.816 8 L CB 1.584 43.752 42.059 0.183 0.000 1.236 8 L HN 0.382 nan 8.230 nan 0.000 0.419 9 V N 6.716 126.664 119.914 0.058 0.000 2.409 9 V HA 0.362 4.481 4.120 -0.001 0.000 0.291 9 V C 0.015 176.162 176.094 0.088 0.000 1.020 9 V CA -0.486 61.874 62.300 0.101 0.000 0.848 9 V CB 1.740 33.599 31.823 0.061 0.000 0.990 9 V HN 0.656 nan 8.190 nan 0.000 0.430 10 I N 7.208 127.840 120.570 0.102 0.000 2.325 10 I HA 0.601 4.771 4.170 -0.001 0.000 0.291 10 I C -0.090 176.000 176.117 -0.046 0.000 1.019 10 I CA -0.181 61.128 61.300 0.015 0.000 1.302 10 I CB 1.065 39.077 38.000 0.020 0.000 1.401 10 I HN 0.598 nan 8.210 nan 0.000 0.485 11 V N 4.614 124.445 119.914 -0.140 0.000 3.166 11 V HA 1.117 5.237 4.120 -0.001 0.000 0.317 11 V C 0.002 175.718 176.094 -0.630 0.000 1.136 11 V CA 0.120 62.211 62.300 -0.349 0.000 1.035 11 V CB 1.129 32.789 31.823 -0.271 0.000 1.110 11 V HN 1.111 nan 8.190 nan 0.000 0.450 12 G N 0.392 108.392 108.800 -1.334 0.000 2.347 12 G HA2 0.177 4.137 3.960 -0.001 0.000 0.477 12 G HA3 0.177 4.137 3.960 -0.001 0.000 0.477 12 G C -1.441 173.113 174.900 -0.577 0.000 1.349 12 G CA -0.477 43.858 45.100 -1.276 0.000 1.000 12 G HN 1.016 nan 8.290 nan 0.000 0.605 13 D N 0.017 120.480 120.400 0.105 0.000 2.478 13 D HA 0.439 5.078 4.640 -0.001 0.000 0.234 13 D C 1.302 177.678 176.300 0.126 0.000 1.154 13 D CA 1.400 55.589 54.000 0.316 0.000 0.874 13 D CB 0.629 41.619 40.800 0.317 0.000 1.198 13 D HN 0.828 nan 8.370 nan 0.000 0.455 14 G N -0.191 108.694 108.800 0.142 0.000 2.569 14 G HA2 0.404 4.364 3.960 -0.001 0.000 0.249 14 G HA3 0.404 4.364 3.960 -0.001 0.000 0.249 14 G C 0.455 175.396 174.900 0.069 0.000 1.216 14 G CA 0.035 45.185 45.100 0.084 0.000 0.845 14 G HN 0.913 nan 8.290 nan 0.000 0.568 15 A N -1.197 121.651 122.820 0.047 0.000 2.872 15 A HA -0.236 4.083 4.320 -0.001 0.000 0.273 15 A C 1.569 179.172 177.584 0.032 0.000 1.442 15 A CA 1.700 53.761 52.037 0.040 0.000 0.801 15 A CB -2.112 16.917 19.000 0.048 0.000 1.031 15 A HN 2.338 nan 8.150 nan 0.000 0.582 16 C N -3.333 115.978 119.300 0.019 0.000 3.104 16 C HA 0.641 5.101 4.460 -0.001 0.000 0.284 16 C C 2.001 176.965 174.990 -0.042 0.000 1.326 16 C CA 0.684 59.702 59.018 0.000 0.000 1.725 16 C CB -0.467 27.286 27.740 0.023 0.000 2.156 16 C HN 2.601 nan 8.230 nan 0.000 0.638 17 G N 1.650 110.433 108.800 -0.029 0.000 2.176 17 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.232 17 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.232 17 G C 0.952 175.824 174.900 -0.046 0.000 0.986 17 G CA 0.504 45.582 45.100 -0.037 0.000 0.643 17 G HN 0.559 nan 8.290 nan 0.000 0.522 18 K N -0.071 120.296 120.400 -0.055 0.000 2.015 18 K HA -0.199 4.121 4.320 -0.001 0.000 0.220 18 K C 2.476 179.031 176.600 -0.076 0.000 1.055 18 K CA 2.263 58.511 56.287 -0.065 0.000 0.951 18 K CB -0.788 31.673 32.500 -0.065 0.000 0.725 18 K HN 0.398 nan 8.250 nan 0.000 0.449 19 T N 1.040 115.556 114.554 -0.064 0.000 2.759 19 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 19 T C 2.144 176.770 174.700 -0.124 0.000 1.042 19 T CA 1.308 63.349 62.100 -0.099 0.000 1.140 19 T CB -0.582 68.276 68.868 -0.017 0.000 0.864 19 T HN 0.380 nan 8.240 nan 0.000 0.455 20 C N 0.945 120.212 119.300 -0.054 0.000 2.446 20 C HA 0.072 4.532 4.460 -0.001 0.000 0.277 20 C C 2.560 177.552 174.990 0.005 0.000 1.275 20 C CA 0.339 59.353 59.018 -0.007 0.000 1.727 20 C CB -1.400 26.374 27.740 0.057 0.000 2.010 20 C HN 0.517 nan 8.230 nan 0.000 0.486 21 L N 0.863 122.085 121.223 -0.003 0.000 2.012 21 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 21 L C 2.248 179.174 176.870 0.094 0.000 1.073 21 L CA 2.021 56.901 54.840 0.067 0.000 0.748 21 L CB -0.858 41.228 42.059 0.046 0.000 0.891 21 L HN 0.354 nan 8.230 nan 0.000 0.431 22 L N -1.115 120.043 121.223 -0.108 0.000 2.083 22 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 22 L C 2.536 179.165 176.870 -0.401 0.000 1.083 22 L CA 0.818 55.411 54.840 -0.411 0.000 0.752 22 L CB -0.631 40.738 42.059 -1.150 0.000 0.899 22 L HN 0.275 nan 8.230 nan 0.000 0.433 23 I N -0.438 119.962 120.570 -0.282 0.000 2.142 23 I HA -0.245 3.925 4.170 -0.001 0.000 0.240 23 I C 2.612 178.716 176.117 -0.021 0.000 1.078 23 I CA 1.416 62.677 61.300 -0.066 0.000 1.343 23 I CB -0.923 37.060 38.000 -0.028 0.000 1.046 23 I HN 0.073 nan 8.210 nan 0.000 0.405 24 V N 1.052 120.989 119.914 0.039 0.000 2.287 24 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 24 V C 2.396 178.544 176.094 0.091 0.000 1.053 24 V CA 2.013 64.370 62.300 0.095 0.000 1.027 24 V CB -0.862 31.057 31.823 0.160 0.000 0.646 24 V HN 0.307 nan 8.190 nan 0.000 0.447 25 F N 2.326 122.238 119.950 -0.063 0.000 2.051 25 F HA -0.212 4.314 4.527 -0.001 0.000 0.296 25 F C 2.771 178.480 175.800 -0.152 0.000 1.122 25 F CA 1.932 59.845 58.000 -0.145 0.000 1.201 25 F CB -0.834 37.859 39.000 -0.513 0.000 0.978 25 F HN 0.234 nan 8.300 nan 0.000 0.472 26 S N -0.573 114.859 115.700 -0.447 0.000 2.419 26 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 26 S C 1.765 176.172 174.600 -0.322 0.000 1.016 26 S CA 1.340 59.267 58.200 -0.454 0.000 0.974 26 S CB -0.559 62.496 63.200 -0.241 0.000 0.786 26 S HN 0.576 nan 8.310 nan 0.000 0.492 27 K N 0.196 120.470 120.400 -0.211 0.000 2.373 27 K HA 0.136 4.456 4.320 -0.001 0.000 0.200 27 K C -0.174 176.371 176.600 -0.091 0.000 1.054 27 K CA 0.520 56.722 56.287 -0.142 0.000 1.065 27 K CB 0.218 32.653 32.500 -0.110 0.000 0.886 27 K HN 0.310 nan 8.250 nan 0.000 0.546 28 D N 2.711 123.065 120.400 -0.078 0.000 2.689 28 D HA -0.195 4.445 4.640 -0.001 0.000 0.237 28 D C -1.121 175.191 176.300 0.019 0.000 1.148 28 D CA 1.243 55.235 54.000 -0.014 0.000 0.656 28 D CB -0.888 39.894 40.800 -0.030 0.000 1.050 28 D HN 0.502 nan 8.370 nan 0.000 0.426 29 Q N -0.535 119.287 119.800 0.037 0.000 2.507 29 Q HA 0.235 4.574 4.340 -0.001 0.000 0.242 29 Q C -1.168 174.889 176.000 0.094 0.000 0.911 29 Q CA -1.061 54.779 55.803 0.062 0.000 1.019 29 Q CB -0.012 28.737 28.738 0.019 0.000 1.523 29 Q HN 0.106 nan 8.270 nan 0.000 0.459 30 F N 4.157 124.102 119.950 -0.009 0.000 2.504 30 F HA 0.471 4.998 4.527 -0.001 0.000 0.369 30 F C -2.143 173.648 175.800 -0.015 0.000 1.082 30 F CA -1.675 56.317 58.000 -0.013 0.000 1.216 30 F CB 0.698 39.694 39.000 -0.008 0.000 1.108 30 F HN 0.457 nan 8.300 nan 0.000 0.554 31 P HA 0.084 nan 4.420 nan 0.000 0.268 31 P C -0.116 176.605 177.300 -0.964 0.000 1.205 31 P CA 0.111 62.814 63.100 -0.661 0.000 0.771 31 P CB 0.864 32.258 31.700 -0.511 0.000 0.858 32 E N 1.196 121.139 120.200 -0.429 0.000 2.152 32 E HA -0.061 4.289 4.350 -0.001 0.000 0.195 32 E C 1.494 178.015 176.600 -0.131 0.000 0.934 32 E CA 0.402 56.653 56.400 -0.248 0.000 0.869 32 E CB 0.126 29.786 29.700 -0.068 0.000 0.842 32 E HN 0.260 nan 8.360 nan 0.000 0.472 33 V N -0.459 119.409 119.914 -0.076 0.000 2.249 33 V HA -0.026 4.094 4.120 -0.001 0.000 0.239 33 V C 0.859 176.988 176.094 0.059 0.000 1.038 33 V CA 0.905 63.206 62.300 0.003 0.000 1.005 33 V CB -0.648 31.190 31.823 0.024 0.000 0.646 33 V HN 0.222 nan 8.190 nan 0.000 0.455 34 Y N 0.322 120.563 120.300 -0.099 0.000 2.341 34 Y HA 0.699 5.249 4.550 -0.001 0.000 0.338 34 Y C -0.553 175.280 175.900 -0.111 0.000 0.965 34 Y CA -1.768 56.284 58.100 -0.080 0.000 1.108 34 Y CB 1.693 40.121 38.460 -0.055 0.000 1.180 34 Y HN 0.043 nan 8.280 nan 0.000 0.458 35 V N 9.355 128.918 119.914 -0.584 0.000 2.385 35 V HA 0.304 4.423 4.120 -0.001 0.000 0.269 35 V C -1.999 173.588 176.094 -0.845 0.000 1.043 35 V CA -1.861 60.109 62.300 -0.549 0.000 0.906 35 V CB 0.699 32.353 31.823 -0.281 0.000 0.995 35 V HN 0.754 nan 8.190 nan 0.000 0.467 36 P HA 0.078 nan 4.420 nan 0.000 0.266 36 P C 0.767 177.924 177.300 -0.237 0.000 1.193 36 P CA 0.351 63.208 63.100 -0.405 0.000 0.770 36 P CB 0.579 32.193 31.700 -0.143 0.000 0.836 37 T N -0.068 114.424 114.554 -0.104 0.000 3.033 37 T HA 0.084 4.434 4.350 -0.001 0.000 0.248 37 T C 0.619 175.345 174.700 0.042 0.000 1.040 37 T CA 0.382 62.475 62.100 -0.011 0.000 1.133 37 T CB 0.239 69.139 68.868 0.054 0.000 0.895 37 T HN 0.104 nan 8.240 nan 0.000 0.465 38 V N 2.378 122.324 119.914 0.053 0.000 2.439 38 V HA 0.498 4.618 4.120 -0.001 0.000 0.282 38 V C -0.999 175.161 176.094 0.109 0.000 1.039 38 V CA -0.754 61.587 62.300 0.068 0.000 0.913 38 V CB 1.067 32.909 31.823 0.032 0.000 0.983 38 V HN 0.381 nan 8.190 nan 0.000 0.460 39 F N 3.951 123.883 119.950 -0.029 0.000 2.810 39 F HA 0.487 5.013 4.527 -0.001 0.000 0.373 39 F C 0.296 176.076 175.800 -0.033 0.000 1.174 39 F CA -0.469 57.508 58.000 -0.039 0.000 1.141 39 F CB 0.893 39.879 39.000 -0.023 0.000 1.420 39 F HN 0.565 nan 8.300 nan 0.000 0.518 40 E N 2.383 122.372 120.200 -0.353 0.000 2.373 40 E HA 0.116 4.465 4.350 -0.001 0.000 0.263 40 E C -0.243 176.112 176.600 -0.408 0.000 1.073 40 E CA -0.616 55.612 56.400 -0.287 0.000 0.894 40 E CB 0.392 29.954 29.700 -0.230 0.000 1.008 40 E HN 0.419 nan 8.360 nan 0.000 0.420 41 N N 1.933 120.437 118.700 -0.326 0.000 2.142 41 N HA -0.149 4.590 4.740 -0.001 0.000 0.282 41 N C -1.342 174.022 175.510 -0.242 0.000 1.342 41 N CA 0.915 53.735 53.050 -0.382 0.000 0.831 41 N CB -0.198 37.872 38.487 -0.694 0.000 1.083 41 N HN 0.356 nan 8.380 nan 0.000 0.492 42 Y N 1.721 121.859 120.300 -0.270 0.000 2.477 42 Y HA 0.514 5.064 4.550 -0.001 0.000 0.347 42 Y C -0.984 174.900 175.900 -0.026 0.000 0.981 42 Y CA -1.035 56.945 58.100 -0.201 0.000 1.033 42 Y CB 1.263 39.531 38.460 -0.320 0.000 1.245 42 Y HN 0.197 nan 8.280 nan 0.000 0.455 43 V N 5.998 125.490 119.914 -0.703 0.000 2.350 43 V HA 0.736 4.856 4.120 -0.001 0.000 0.276 43 V C -0.112 175.520 176.094 -0.770 0.000 1.028 43 V CA -0.378 61.627 62.300 -0.491 0.000 0.860 43 V CB 0.691 32.336 31.823 -0.296 0.000 0.990 43 V HN 0.907 nan 8.190 nan 0.000 0.453 44 A N 3.890 126.519 122.820 -0.318 0.000 2.317 44 A HA 0.671 4.991 4.320 -0.001 0.000 0.327 44 A C -0.506 177.044 177.584 -0.057 0.000 1.178 44 A CA -0.665 51.272 52.037 -0.167 0.000 0.817 44 A CB 0.607 19.636 19.000 0.048 0.000 1.189 44 A HN 0.721 nan 8.150 nan 0.000 0.489 45 D N 1.804 122.166 120.400 -0.063 0.000 2.316 45 D HA 0.435 5.074 4.640 -0.001 0.000 0.245 45 D C -0.657 175.664 176.300 0.035 0.000 1.171 45 D CA 0.640 54.631 54.000 -0.015 0.000 0.856 45 D CB 1.255 42.036 40.800 -0.030 0.000 1.090 45 D HN 0.510 nan 8.370 nan 0.000 0.476 46 I N 0.844 121.464 120.570 0.083 0.000 2.828 46 I HA 0.330 4.500 4.170 -0.001 0.000 0.302 46 I C -1.210 174.961 176.117 0.090 0.000 1.101 46 I CA -0.787 60.590 61.300 0.128 0.000 1.031 46 I CB 2.429 40.570 38.000 0.234 0.000 1.231 46 I HN 0.120 nan 8.210 nan 0.000 0.427 47 E N 6.595 126.846 120.200 0.084 0.000 2.241 47 E HA 0.568 4.917 4.350 -0.001 0.000 0.263 47 E C -1.853 174.785 176.600 0.063 0.000 0.882 47 E CA -0.659 55.778 56.400 0.062 0.000 0.769 47 E CB 2.160 31.888 29.700 0.046 0.000 1.185 47 E HN 0.487 nan 8.360 nan 0.000 0.415 48 V N 0.917 120.864 119.914 0.055 0.000 2.789 48 V HA 0.493 4.612 4.120 -0.001 0.000 0.311 48 V C -0.626 175.493 176.094 0.042 0.000 1.073 48 V CA -0.774 61.557 62.300 0.051 0.000 0.921 48 V CB 1.844 33.699 31.823 0.053 0.000 1.009 48 V HN 0.771 nan 8.190 nan 0.000 0.426 49 D N 2.667 123.091 120.400 0.040 0.000 2.708 49 D HA -0.143 4.497 4.640 -0.001 0.000 0.236 49 D C 1.250 177.568 176.300 0.030 0.000 1.146 49 D CA 2.040 56.061 54.000 0.034 0.000 0.662 49 D CB -1.409 39.412 40.800 0.036 0.000 1.059 49 D HN 2.157 nan 8.370 nan 0.000 0.428 50 G N -0.195 108.623 108.800 0.030 0.000 2.321 50 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.287 50 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.287 50 G C 0.078 174.993 174.900 0.025 0.000 1.018 50 G CA 0.905 46.020 45.100 0.026 0.000 0.855 50 G HN 0.504 nan 8.290 nan 0.000 0.507 51 K N -0.122 120.294 120.400 0.028 0.000 2.463 51 K HA 0.316 4.635 4.320 -0.001 0.000 0.255 51 K C -0.223 176.393 176.600 0.028 0.000 0.942 51 K CA -0.907 55.395 56.287 0.025 0.000 0.814 51 K CB 1.447 33.962 32.500 0.024 0.000 1.122 51 K HN 0.025 nan 8.250 nan 0.000 0.425 52 Q N 2.590 122.404 119.800 0.024 0.000 2.286 52 Q HA 0.180 4.519 4.340 -0.001 0.000 0.267 52 Q C -0.559 175.456 176.000 0.025 0.000 1.028 52 Q CA 0.079 55.896 55.803 0.024 0.000 0.901 52 Q CB 1.124 29.872 28.738 0.017 0.000 1.183 52 Q HN 0.353 nan 8.270 nan 0.000 0.392 53 V N 3.369 123.303 119.914 0.033 0.000 2.680 53 V HA 0.314 4.434 4.120 -0.001 0.000 0.309 53 V C -0.126 175.989 176.094 0.035 0.000 1.052 53 V CA -0.759 61.562 62.300 0.036 0.000 0.908 53 V CB 2.167 34.019 31.823 0.047 0.000 1.001 53 V HN 0.646 nan 8.190 nan 0.000 0.431 54 E N 3.397 123.613 120.200 0.027 0.000 2.103 54 E HA 0.310 4.660 4.350 -0.001 0.000 0.254 54 E C -1.138 175.485 176.600 0.039 0.000 0.940 54 E CA -0.706 55.701 56.400 0.011 0.000 0.771 54 E CB 1.697 31.392 29.700 -0.008 0.000 1.153 54 E HN 0.372 nan 8.360 nan 0.000 0.428 55 L N 2.873 124.136 121.223 0.067 0.000 2.283 55 L HA 0.252 4.592 4.340 -0.001 0.000 0.287 55 L C -0.209 176.742 176.870 0.136 0.000 1.073 55 L CA -0.111 54.802 54.840 0.120 0.000 0.822 55 L CB 0.590 42.757 42.059 0.179 0.000 1.186 55 L HN 0.445 nan 8.230 nan 0.000 0.436 56 A N 6.913 129.839 122.820 0.177 0.000 2.347 56 A HA 0.504 4.824 4.320 -0.001 0.000 0.287 56 A C -0.472 177.363 177.584 0.419 0.000 1.199 56 A CA -0.387 51.802 52.037 0.253 0.000 0.851 56 A CB -0.306 18.909 19.000 0.358 0.000 1.118 56 A HN 0.709 nan 8.150 nan 0.000 0.525 57 L N 2.779 124.242 121.223 0.400 0.000 2.257 57 L HA 0.362 4.702 4.340 -0.001 0.000 0.290 57 L C -1.105 176.097 176.870 0.554 0.000 1.044 57 L CA -0.326 54.822 54.840 0.514 0.000 0.810 57 L CB 0.813 43.207 42.059 0.558 0.000 1.193 57 L HN 0.731 nan 8.230 nan 0.000 0.425 58 W N 2.457 123.899 121.300 0.236 0.000 2.361 58 W HA 0.322 4.982 4.660 -0.001 0.000 0.314 58 W C 0.205 176.836 176.519 0.187 0.000 1.041 58 W CA -0.599 56.864 57.345 0.196 0.000 1.241 58 W CB 0.980 30.514 29.460 0.123 0.000 1.279 58 W HN 0.336 nan 8.180 nan 0.000 0.436 59 D N 0.823 121.468 120.400 0.407 0.000 2.329 59 D HA 0.285 4.924 4.640 -0.001 0.000 0.246 59 D C 0.987 177.412 176.300 0.209 0.000 1.111 59 D CA 0.120 54.284 54.000 0.273 0.000 0.941 59 D CB 1.441 42.429 40.800 0.313 0.000 1.169 59 D HN 0.394 nan 8.370 nan 0.000 0.441 60 T N -1.114 113.515 114.554 0.126 0.000 3.111 60 T HA 0.478 4.828 4.350 -0.001 0.000 0.284 60 T C 0.570 175.317 174.700 0.079 0.000 0.983 60 T CA -0.163 61.994 62.100 0.094 0.000 0.900 60 T CB 0.010 68.906 68.868 0.046 0.000 1.132 60 T HN 0.434 nan 8.240 nan 0.000 0.531 61 A N 0.766 123.632 122.820 0.077 0.000 2.546 61 A HA 0.536 4.856 4.320 -0.001 0.000 0.243 61 A C 1.715 179.359 177.584 0.100 0.000 1.063 61 A CA 0.610 52.691 52.037 0.073 0.000 0.757 61 A CB -1.012 18.027 19.000 0.065 0.000 0.991 61 A HN 1.614 nan 8.150 nan 0.000 0.503 62 G N 1.100 109.970 108.800 0.116 0.000 2.194 62 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 62 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 62 G C 0.512 175.554 174.900 0.237 0.000 0.987 62 G CA 0.597 45.788 45.100 0.153 0.000 0.635 62 G HN 1.453 nan 8.290 nan 0.000 0.520 63 Q N -0.309 119.622 119.800 0.219 0.000 2.149 63 Q HA 0.430 4.770 4.340 -0.001 0.000 0.221 63 Q C 1.271 177.414 176.000 0.239 0.000 0.807 63 Q CA 0.464 56.459 55.803 0.321 0.000 1.000 63 Q CB 0.290 29.167 28.738 0.231 0.000 1.157 63 Q HN 0.320 nan 8.270 nan 0.000 0.487 64 E N 1.875 122.187 120.200 0.187 0.000 2.171 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 64 E C 0.645 177.276 176.600 0.051 0.000 0.997 64 E CA 1.582 58.145 56.400 0.271 0.000 0.810 64 E CB 0.042 29.920 29.700 0.297 0.000 0.738 64 E HN 0.376 nan 8.360 nan 0.000 0.467 65 D N -1.062 119.166 120.400 -0.287 0.000 2.340 65 D HA -0.009 4.631 4.640 -0.001 0.000 0.220 65 D C -0.560 175.265 176.300 -0.790 0.000 1.039 65 D CA 0.304 53.958 54.000 -0.577 0.000 0.866 65 D CB 0.093 40.460 40.800 -0.721 0.000 0.913 65 D HN 0.294 nan 8.370 nan 0.000 0.523 66 Y N 0.972 121.315 120.300 0.071 0.000 2.555 66 Y HA 0.143 4.692 4.550 -0.001 0.000 0.326 66 Y C 0.993 176.921 175.900 0.046 0.000 0.984 66 Y CA -1.153 56.974 58.100 0.046 0.000 1.298 66 Y CB 0.898 39.379 38.460 0.036 0.000 1.094 66 Y HN -0.224 nan 8.280 nan 0.000 0.500 67 D N 0.324 120.792 120.400 0.113 0.000 2.309 67 D HA -0.151 4.489 4.640 -0.001 0.000 0.212 67 D C 1.408 177.766 176.300 0.097 0.000 0.968 67 D CA 1.075 55.134 54.000 0.098 0.000 0.882 67 D CB 0.277 41.114 40.800 0.063 0.000 0.918 67 D HN 0.293 nan 8.370 nan 0.000 0.503 68 R N -0.452 120.107 120.500 0.098 0.000 2.334 68 R HA 0.318 4.657 4.340 -0.001 0.000 0.212 68 R C 1.850 178.163 176.300 0.021 0.000 0.897 68 R CA -0.023 56.112 56.100 0.059 0.000 1.056 68 R CB 0.336 30.675 30.300 0.066 0.000 1.046 68 R HN 0.320 nan 8.270 nan 0.000 0.513 69 L N -0.976 120.277 121.223 0.050 0.000 2.470 69 L HA 0.197 4.537 4.340 -0.001 0.000 0.219 69 L C 2.284 179.128 176.870 -0.043 0.000 1.071 69 L CA 0.189 55.035 54.840 0.011 0.000 0.850 69 L CB -0.091 41.990 42.059 0.038 0.000 1.040 69 L HN -0.022 nan 8.230 nan 0.000 0.475 70 R N 0.845 121.328 120.500 -0.028 0.000 2.073 70 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 70 R C -0.543 175.442 176.300 -0.525 0.000 1.134 70 R CA 1.753 57.771 56.100 -0.138 0.000 0.952 70 R CB -0.963 29.362 30.300 0.041 0.000 0.850 70 R HN 0.223 nan 8.270 nan 0.000 0.433 71 P HA -0.117 nan 4.420 nan 0.000 0.222 71 P C 0.564 177.525 177.300 -0.564 0.000 1.147 71 P CA 0.761 63.370 63.100 -0.817 0.000 0.790 71 P CB 0.088 31.192 31.700 -0.995 0.000 0.780 72 L N -1.026 119.991 121.223 -0.344 0.000 2.349 72 L HA -0.101 4.238 4.340 -0.001 0.000 0.220 72 L C 2.000 178.775 176.870 -0.159 0.000 1.130 72 L CA 1.717 56.451 54.840 -0.177 0.000 0.791 72 L CB -1.709 40.298 42.059 -0.086 0.000 0.918 72 L HN -0.044 nan 8.230 nan 0.000 0.444 73 S N -2.387 113.127 115.700 -0.309 0.000 2.492 73 S HA 0.015 4.484 4.470 -0.001 0.000 0.218 73 S C 1.598 176.027 174.600 -0.286 0.000 1.016 73 S CA -0.098 57.966 58.200 -0.226 0.000 0.916 73 S CB -0.048 63.058 63.200 -0.157 0.000 0.791 73 S HN 0.339 nan 8.310 nan 0.000 0.513 74 Y N 1.587 121.787 120.300 -0.167 0.000 2.421 74 Y HA 0.140 4.690 4.550 -0.001 0.000 0.292 74 Y C -1.791 174.015 175.900 -0.157 0.000 1.136 74 Y CA -1.502 56.507 58.100 -0.152 0.000 1.255 74 Y CB -2.303 36.117 38.460 -0.067 0.000 0.991 74 Y HN 0.167 nan 8.280 nan 0.000 0.552 75 P HA -0.068 nan 4.420 nan 0.000 0.264 75 P C -0.042 177.199 177.300 -0.098 0.000 1.183 75 P CA 0.861 63.944 63.100 -0.028 0.000 0.763 75 P CB 0.212 31.896 31.700 -0.027 0.000 0.807 76 D N -0.025 120.345 120.400 -0.050 0.000 2.686 76 D HA -0.142 4.497 4.640 -0.001 0.000 0.235 76 D C -0.577 175.657 176.300 -0.110 0.000 1.160 76 D CA 1.034 54.997 54.000 -0.063 0.000 0.645 76 D CB -1.466 39.307 40.800 -0.046 0.000 1.039 76 D HN 0.325 nan 8.370 nan 0.000 0.423 77 T N 0.625 115.116 114.554 -0.104 0.000 2.771 77 T HA 0.142 4.491 4.350 -0.001 0.000 0.291 77 T C 1.182 175.836 174.700 -0.078 0.000 0.954 77 T CA -0.639 61.386 62.100 -0.124 0.000 1.045 77 T CB 1.696 70.505 68.868 -0.098 0.000 0.917 77 T HN -0.021 nan 8.240 nan 0.000 0.484 78 D N 1.385 121.742 120.400 -0.071 0.000 2.240 78 D HA 0.102 4.741 4.640 -0.001 0.000 0.206 78 D C 0.586 176.839 176.300 -0.077 0.000 0.963 78 D CA 0.707 54.672 54.000 -0.058 0.000 0.863 78 D CB 0.556 41.332 40.800 -0.040 0.000 0.973 78 D HN 0.311 nan 8.370 nan 0.000 0.501 79 V N 0.542 120.410 119.914 -0.077 0.000 2.969 79 V HA 0.377 4.497 4.120 -0.001 0.000 0.304 79 V C -1.822 174.229 176.094 -0.073 0.000 1.192 79 V CA -0.797 61.444 62.300 -0.100 0.000 0.962 79 V CB 2.593 34.335 31.823 -0.135 0.000 1.045 79 V HN -0.144 nan 8.190 nan 0.000 0.428 80 I N 6.376 126.900 120.570 -0.077 0.000 2.389 80 I HA 0.416 4.585 4.170 -0.001 0.000 0.288 80 I C -0.508 175.568 176.117 -0.069 0.000 0.999 80 I CA -0.571 60.695 61.300 -0.056 0.000 1.129 80 I CB 1.843 39.811 38.000 -0.054 0.000 1.288 80 I HN 0.434 nan 8.210 nan 0.000 0.444 81 L N 7.287 128.465 121.223 -0.075 0.000 2.328 81 L HA 0.383 4.723 4.340 -0.001 0.000 0.280 81 L C 0.059 176.869 176.870 -0.101 0.000 1.111 81 L CA -0.037 54.731 54.840 -0.121 0.000 0.909 81 L CB 0.483 42.434 42.059 -0.180 0.000 1.277 81 L HN 0.597 nan 8.230 nan 0.000 0.433 82 M N 4.718 124.278 119.600 -0.066 0.000 2.120 82 M HA 0.366 4.846 4.480 -0.001 0.000 0.354 82 M C -0.547 175.747 176.300 -0.010 0.000 1.287 82 M CA -0.259 55.008 55.300 -0.055 0.000 1.103 82 M CB 0.387 32.996 32.600 0.015 0.000 1.623 82 M HN 0.702 nan 8.290 nan 0.000 0.471 83 C N 3.533 122.807 119.300 -0.044 0.000 3.080 83 C HA 0.920 5.380 4.460 -0.001 0.000 0.307 83 C C -0.731 174.348 174.990 0.149 0.000 1.311 83 C CA -1.139 57.910 59.018 0.051 0.000 1.533 83 C CB 1.007 28.689 27.740 -0.097 0.000 1.970 83 C HN 0.906 nan 8.230 nan 0.000 0.467 84 F N -0.585 119.357 119.950 -0.012 0.000 2.664 84 F HA 0.839 5.366 4.527 -0.001 0.000 0.329 84 F C -0.288 175.521 175.800 0.015 0.000 1.090 84 F CA -1.350 56.666 58.000 0.028 0.000 0.978 84 F CB 0.994 40.038 39.000 0.073 0.000 1.378 84 F HN 0.689 nan 8.300 nan 0.000 0.495 85 S N 1.576 117.239 115.700 -0.062 0.000 2.457 85 S HA 0.417 4.887 4.470 -0.001 0.000 0.289 85 S C 1.194 175.702 174.600 -0.154 0.000 1.163 85 S CA -0.746 57.350 58.200 -0.172 0.000 1.078 85 S CB 0.251 63.434 63.200 -0.029 0.000 0.987 85 S HN 0.614 nan 8.310 nan 0.000 0.482 86 I N 3.281 123.692 120.570 -0.265 0.000 2.248 86 I HA -0.133 4.037 4.170 -0.001 0.000 0.248 86 I C 1.734 177.868 176.117 0.028 0.000 1.107 86 I CA 1.446 62.687 61.300 -0.097 0.000 1.373 86 I CB -0.843 37.097 38.000 -0.101 0.000 1.055 86 I HN 0.750 nan 8.210 nan 0.000 0.418 87 D N -0.083 120.316 120.400 -0.001 0.000 2.690 87 D HA 0.003 4.642 4.640 -0.001 0.000 0.236 87 D C 0.230 176.552 176.300 0.037 0.000 1.218 87 D CA 0.130 54.138 54.000 0.013 0.000 0.829 87 D CB 0.148 40.939 40.800 -0.015 0.000 1.009 87 D HN 0.087 nan 8.370 nan 0.000 0.482 88 S N 1.197 116.950 115.700 0.088 0.000 2.397 88 S HA 0.229 4.699 4.470 -0.001 0.000 0.190 88 S C -2.241 172.451 174.600 0.155 0.000 1.100 88 S CA -0.819 57.443 58.200 0.103 0.000 1.150 88 S CB 1.460 64.721 63.200 0.100 0.000 1.302 88 S HN -0.082 nan 8.310 nan 0.000 0.417 89 P HA -0.042 nan 4.420 nan 0.000 0.228 89 P C 0.515 177.855 177.300 0.067 0.000 1.151 89 P CA 0.853 64.008 63.100 0.091 0.000 0.770 89 P CB 0.234 31.964 31.700 0.050 0.000 0.786 90 D N 0.400 120.846 120.400 0.076 0.000 2.091 90 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 90 D C 2.331 178.687 176.300 0.094 0.000 0.980 90 D CA 1.910 55.948 54.000 0.063 0.000 0.831 90 D CB -0.733 40.101 40.800 0.058 0.000 0.987 90 D HN 0.222 nan 8.370 nan 0.000 0.460 91 S N 0.586 116.376 115.700 0.151 0.000 2.400 91 S HA -0.173 4.297 4.470 -0.001 0.000 0.232 91 S C 2.138 176.871 174.600 0.222 0.000 1.025 91 S CA 0.756 59.089 58.200 0.222 0.000 0.993 91 S CB -0.737 62.620 63.200 0.263 0.000 0.808 91 S HN 0.355 nan 8.310 nan 0.000 0.478 92 L N 1.103 122.408 121.223 0.136 0.000 2.093 92 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 92 L C 2.671 179.477 176.870 -0.107 0.000 1.085 92 L CA 2.064 56.797 54.840 -0.177 0.000 0.755 92 L CB -0.460 41.362 42.059 -0.396 0.000 0.904 92 L HN 0.258 nan 8.230 nan 0.000 0.435 93 E N 0.445 120.624 120.200 -0.036 0.000 2.265 93 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 93 E C 1.800 178.390 176.600 -0.017 0.000 0.996 93 E CA 1.149 57.527 56.400 -0.036 0.000 0.832 93 E CB -0.199 29.488 29.700 -0.022 0.000 0.756 93 E HN 0.505 nan 8.360 nan 0.000 0.491 94 N N -0.008 118.711 118.700 0.033 0.000 2.354 94 N HA -0.060 4.679 4.740 -0.001 0.000 0.179 94 N C 1.549 177.110 175.510 0.084 0.000 1.021 94 N CA 0.491 53.548 53.050 0.012 0.000 0.887 94 N CB -0.024 38.494 38.487 0.050 0.000 0.974 94 N HN 0.215 nan 8.380 nan 0.000 0.437 95 I N 2.119 122.796 120.570 0.178 0.000 2.145 95 I HA -0.221 3.949 4.170 -0.001 0.000 0.244 95 I C -0.583 175.598 176.117 0.107 0.000 1.075 95 I CA 1.750 63.176 61.300 0.209 0.000 1.332 95 I CB -2.215 35.823 38.000 0.063 0.000 1.033 95 I HN 0.131 nan 8.210 nan 0.000 0.410 96 P HA -0.062 nan 4.420 nan 0.000 0.224 96 P C 1.472 178.758 177.300 -0.024 0.000 1.159 96 P CA 1.107 64.205 63.100 -0.002 0.000 0.824 96 P CB 0.233 31.915 31.700 -0.029 0.000 0.833 97 E N 0.534 120.706 120.200 -0.048 0.000 2.107 97 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 97 E C 2.103 178.626 176.600 -0.128 0.000 0.982 97 E CA 1.317 57.670 56.400 -0.079 0.000 0.809 97 E CB -0.119 29.531 29.700 -0.082 0.000 0.756 97 E HN 0.093 nan 8.360 nan 0.000 0.459 98 K N -1.651 118.629 120.400 -0.200 0.000 2.378 98 K HA 0.050 4.369 4.320 -0.001 0.000 0.222 98 K C 1.958 178.382 176.600 -0.294 0.000 1.178 98 K CA 0.242 56.306 56.287 -0.372 0.000 0.827 98 K CB -0.608 31.459 32.500 -0.722 0.000 1.412 98 K HN 0.083 nan 8.250 nan 0.000 0.443 99 W N 1.867 123.194 121.300 0.045 0.000 2.315 99 W HA -0.195 4.465 4.660 -0.001 0.000 0.323 99 W C 2.305 178.846 176.519 0.036 0.000 1.233 99 W CA 1.504 58.884 57.345 0.059 0.000 1.267 99 W CB -0.866 28.632 29.460 0.063 0.000 1.160 99 W HN 0.197 nan 8.180 nan 0.000 0.474 100 T N 0.480 115.175 114.554 0.235 0.000 2.635 100 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 100 T C -0.632 174.115 174.700 0.078 0.000 1.040 100 T CA 2.142 64.318 62.100 0.128 0.000 1.156 100 T CB -1.749 67.167 68.868 0.080 0.000 0.863 100 T HN -0.014 nan 8.240 nan 0.000 0.430 101 P HA -0.087 nan 4.420 nan 0.000 0.216 101 P C 1.435 178.761 177.300 0.043 0.000 1.150 101 P CA 1.157 64.269 63.100 0.020 0.000 0.837 101 P CB 0.013 31.702 31.700 -0.018 0.000 0.786 102 E N -0.463 119.792 120.200 0.091 0.000 2.028 102 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 102 E C 1.890 178.594 176.600 0.173 0.000 0.984 102 E CA 0.922 57.436 56.400 0.189 0.000 0.800 102 E CB -0.526 29.358 29.700 0.307 0.000 0.758 102 E HN -0.129 nan 8.360 nan 0.000 0.448 103 V N 1.483 121.446 119.914 0.082 0.000 2.469 103 V HA -0.259 3.860 4.120 -0.001 0.000 0.251 103 V C 2.158 178.215 176.094 -0.062 0.000 1.064 103 V CA 2.004 64.243 62.300 -0.102 0.000 1.066 103 V CB -0.361 31.437 31.823 -0.040 0.000 0.667 103 V HN 0.258 nan 8.190 nan 0.000 0.461 104 K N -1.417 118.983 120.400 -0.000 0.000 2.296 104 K HA -0.091 4.229 4.320 -0.001 0.000 0.200 104 K C 2.125 178.705 176.600 -0.033 0.000 1.048 104 K CA 0.675 56.954 56.287 -0.014 0.000 0.966 104 K CB -0.166 32.335 32.500 0.002 0.000 0.754 104 K HN 0.560 nan 8.250 nan 0.000 0.466 105 H N -0.467 118.514 119.070 -0.147 0.000 2.415 105 H HA 0.003 4.559 4.556 -0.001 0.000 0.297 105 H C 1.188 176.300 175.328 -0.361 0.000 1.048 105 H CA 1.273 57.148 56.048 -0.289 0.000 1.365 105 H CB 0.313 29.815 29.762 -0.434 0.000 1.421 105 H HN 0.081 nan 8.280 nan 0.000 0.533 106 F N -0.351 119.620 119.950 0.036 0.000 2.619 106 F HA 0.130 4.656 4.527 -0.001 0.000 0.293 106 F C 1.547 177.302 175.800 -0.075 0.000 1.119 106 F CA 0.207 58.216 58.000 0.015 0.000 1.445 106 F CB 0.339 39.434 39.000 0.159 0.000 1.119 106 F HN 0.080 nan 8.300 nan 0.000 0.573 107 C N 2.527 121.834 119.300 0.013 0.000 2.987 107 C HA 0.329 4.789 4.460 -0.001 0.000 0.262 107 C C -2.125 172.835 174.990 -0.050 0.000 1.531 107 C CA -1.723 57.274 59.018 -0.036 0.000 1.571 107 C CB -1.285 26.394 27.740 -0.102 0.000 2.381 107 C HN 0.005 nan 8.230 nan 0.000 0.519 108 P HA 0.010 nan 4.420 nan 0.000 0.265 108 P C 0.248 177.527 177.300 -0.036 0.000 1.187 108 P CA 1.171 64.236 63.100 -0.057 0.000 0.766 108 P CB 0.419 32.072 31.700 -0.079 0.000 0.820 109 N N -1.221 117.465 118.700 -0.025 0.000 2.708 109 N HA -0.128 4.611 4.740 -0.001 0.000 0.251 109 N C -0.455 175.049 175.510 -0.011 0.000 1.123 109 N CA 0.693 53.736 53.050 -0.010 0.000 0.739 109 N CB -1.822 36.659 38.487 -0.010 0.000 1.113 109 N HN 0.251 nan 8.380 nan 0.000 0.561 110 V N 2.388 122.289 119.914 -0.022 0.000 2.383 110 V HA 0.286 4.406 4.120 -0.001 0.000 0.275 110 V C -1.467 174.609 176.094 -0.030 0.000 1.036 110 V CA -1.290 60.989 62.300 -0.035 0.000 0.889 110 V CB 1.490 33.282 31.823 -0.051 0.000 0.985 110 V HN 0.004 nan 8.190 nan 0.000 0.459 111 P HA 0.142 nan 4.420 nan 0.000 0.264 111 P C -0.744 176.526 177.300 -0.049 0.000 1.183 111 P CA 0.335 63.410 63.100 -0.041 0.000 0.763 111 P CB 0.882 32.457 31.700 -0.208 0.000 0.807 112 I N 3.848 124.434 120.570 0.028 0.000 2.433 112 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 112 I C 0.202 176.356 176.117 0.061 0.000 1.001 112 I CA -0.979 60.335 61.300 0.022 0.000 1.119 112 I CB 1.777 39.802 38.000 0.042 0.000 1.289 112 I HN 0.115 nan 8.210 nan 0.000 0.438 113 I N 7.007 127.579 120.570 0.003 0.000 2.371 113 I HA 0.217 4.386 4.170 -0.001 0.000 0.282 113 I C -0.174 175.944 176.117 0.002 0.000 1.031 113 I CA -0.691 60.617 61.300 0.012 0.000 1.180 113 I CB 1.103 39.053 38.000 -0.083 0.000 1.336 113 I HN 0.361 nan 8.210 nan 0.000 0.467 114 L N 8.468 129.737 121.223 0.078 0.000 2.453 114 L HA 0.318 4.658 4.340 -0.001 0.000 0.272 114 L C -0.282 176.610 176.870 0.036 0.000 1.182 114 L CA 0.618 55.541 54.840 0.139 0.000 0.858 114 L CB 0.876 43.107 42.059 0.287 0.000 1.120 114 L HN 0.298 nan 8.230 nan 0.000 0.474 115 V N 3.899 123.836 119.914 0.037 0.000 2.789 115 V HA 0.685 4.804 4.120 -0.001 0.000 0.311 115 V C 0.263 176.205 176.094 -0.254 0.000 1.073 115 V CA -0.424 61.770 62.300 -0.177 0.000 0.921 115 V CB 1.760 33.439 31.823 -0.240 0.000 1.009 115 V HN 0.905 nan 8.190 nan 0.000 0.426 116 G N 2.563 111.078 108.800 -0.475 0.000 2.522 116 G HA2 0.435 4.394 3.960 -0.001 0.000 0.318 116 G HA3 0.435 4.394 3.960 -0.001 0.000 0.318 116 G C -0.485 174.105 174.900 -0.517 0.000 1.192 116 G CA -0.464 44.143 45.100 -0.823 0.000 0.988 116 G HN 0.539 nan 8.290 nan 0.000 0.480 117 N N 1.209 119.620 118.700 -0.482 0.000 2.463 117 N HA 0.235 4.975 4.740 -0.001 0.000 0.270 117 N C 0.225 175.595 175.510 -0.232 0.000 1.205 117 N CA -0.162 52.717 53.050 -0.285 0.000 0.974 117 N CB 0.962 39.322 38.487 -0.212 0.000 1.197 117 N HN 0.558 nan 8.380 nan 0.000 0.504 118 K N -0.246 120.054 120.400 -0.166 0.000 3.150 118 K HA -0.228 4.091 4.320 -0.001 0.000 0.267 118 K C 0.921 177.449 176.600 -0.119 0.000 1.028 118 K CA 0.632 56.840 56.287 -0.132 0.000 0.753 118 K CB -1.056 31.381 32.500 -0.105 0.000 1.288 118 K HN 0.675 nan 8.250 nan 0.000 0.473 119 K N 0.427 120.754 120.400 -0.121 0.000 2.147 119 K HA -0.193 4.127 4.320 -0.001 0.000 0.205 119 K C 1.291 177.854 176.600 -0.062 0.000 1.049 119 K CA 1.856 58.091 56.287 -0.086 0.000 0.936 119 K CB -0.073 32.379 32.500 -0.080 0.000 0.722 119 K HN 0.447 nan 8.250 nan 0.000 0.446 120 D N 1.365 121.720 120.400 -0.075 0.000 2.265 120 D HA -0.180 4.460 4.640 -0.001 0.000 0.208 120 D C 1.506 177.780 176.300 -0.044 0.000 0.977 120 D CA 0.808 54.770 54.000 -0.063 0.000 0.871 120 D CB -0.112 40.635 40.800 -0.089 0.000 0.925 120 D HN 0.238 nan 8.370 nan 0.000 0.485 121 L N 0.358 121.553 121.223 -0.045 0.000 2.591 121 L HA 0.149 4.488 4.340 -0.001 0.000 0.228 121 L C 2.436 179.296 176.870 -0.017 0.000 1.133 121 L CA 0.224 55.048 54.840 -0.026 0.000 0.880 121 L CB -0.628 41.413 42.059 -0.029 0.000 1.033 121 L HN -0.025 nan 8.230 nan 0.000 0.450 122 R N 0.774 121.265 120.500 -0.016 0.000 2.090 122 R HA -0.120 4.219 4.340 -0.001 0.000 0.228 122 R C 1.582 177.883 176.300 0.002 0.000 1.110 122 R CA 1.640 57.739 56.100 -0.002 0.000 0.973 122 R CB 0.065 30.367 30.300 0.004 0.000 0.869 122 R HN 0.572 nan 8.270 nan 0.000 0.440 123 N N -0.374 118.326 118.700 -0.001 0.000 2.336 123 N HA -0.065 4.674 4.740 -0.001 0.000 0.189 123 N C -0.521 174.994 175.510 0.009 0.000 1.113 123 N CA -0.028 53.024 53.050 0.004 0.000 0.858 123 N CB 0.095 38.583 38.487 0.002 0.000 0.970 123 N HN 0.122 nan 8.380 nan 0.000 0.471 124 D N 1.021 121.427 120.400 0.009 0.000 2.358 124 D HA -0.035 4.604 4.640 -0.001 0.000 0.258 124 D C 1.213 177.533 176.300 0.034 0.000 1.223 124 D CA -0.241 53.775 54.000 0.026 0.000 0.886 124 D CB 0.828 41.647 40.800 0.032 0.000 1.120 124 D HN 0.435 nan 8.370 nan 0.000 0.482 125 E N 2.909 123.138 120.200 0.048 0.000 2.110 125 E HA -0.343 4.007 4.350 -0.001 0.000 0.193 125 E C 1.400 178.046 176.600 0.076 0.000 0.988 125 E CA 0.947 57.377 56.400 0.050 0.000 0.804 125 E CB -0.317 29.413 29.700 0.049 0.000 0.745 125 E HN 0.685 nan 8.360 nan 0.000 0.458 126 H N 1.798 120.872 119.070 0.006 0.000 2.289 126 H HA -0.143 4.412 4.556 -0.001 0.000 0.296 126 H C 2.175 177.509 175.328 0.010 0.000 1.091 126 H CA 3.139 59.193 56.048 0.008 0.000 1.274 126 H CB -0.664 29.104 29.762 0.009 0.000 1.364 126 H HN 0.381 nan 8.280 nan 0.000 0.490 127 T N -1.606 112.826 114.554 -0.203 0.000 2.904 127 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 127 T C 2.118 176.741 174.700 -0.128 0.000 1.059 127 T CA 1.027 62.982 62.100 -0.242 0.000 1.137 127 T CB -0.170 68.629 68.868 -0.116 0.000 0.879 127 T HN 0.332 nan 8.240 nan 0.000 0.467 128 R N 0.698 121.161 120.500 -0.061 0.000 2.096 128 R HA 0.045 4.384 4.340 -0.001 0.000 0.235 128 R C 2.834 179.115 176.300 -0.031 0.000 1.127 128 R CA 1.378 57.460 56.100 -0.029 0.000 0.968 128 R CB -0.315 29.982 30.300 -0.005 0.000 0.861 128 R HN 0.445 nan 8.270 nan 0.000 0.440 129 R N 1.087 121.567 120.500 -0.033 0.000 2.061 129 R HA -0.128 4.211 4.340 -0.001 0.000 0.230 129 R C 1.913 178.191 176.300 -0.037 0.000 1.140 129 R CA 1.379 57.470 56.100 -0.015 0.000 0.940 129 R CB -0.033 30.283 30.300 0.026 0.000 0.839 129 R HN 0.056 nan 8.270 nan 0.000 0.429 130 E N 0.901 121.044 120.200 -0.095 0.000 2.097 130 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 130 E C 2.118 178.684 176.600 -0.056 0.000 1.000 130 E CA 1.295 57.640 56.400 -0.091 0.000 0.804 130 E CB -0.271 29.317 29.700 -0.186 0.000 0.740 130 E HN 0.425 nan 8.360 nan 0.000 0.454 131 L N 0.300 121.488 121.223 -0.058 0.000 2.017 131 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 131 L C 2.573 179.434 176.870 -0.016 0.000 1.073 131 L CA 1.160 55.982 54.840 -0.030 0.000 0.745 131 L CB -0.532 41.513 42.059 -0.024 0.000 0.894 131 L HN 0.076 nan 8.230 nan 0.000 0.432 132 A N 0.305 123.116 122.820 -0.015 0.000 1.903 132 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 132 A C 2.268 179.850 177.584 -0.003 0.000 1.191 132 A CA 2.209 54.242 52.037 -0.006 0.000 0.638 132 A CB -0.517 18.481 19.000 -0.003 0.000 0.823 132 A HN 0.382 nan 8.150 nan 0.000 0.451 133 K N -1.218 119.180 120.400 -0.004 0.000 2.113 133 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 133 K C 1.478 178.078 176.600 0.001 0.000 1.047 133 K CA 1.522 57.809 56.287 0.001 0.000 0.928 133 K CB -0.257 32.244 32.500 0.002 0.000 0.716 133 K HN 0.379 nan 8.250 nan 0.000 0.446 134 M N 0.821 120.420 119.600 -0.001 0.000 2.628 134 M HA 0.050 4.530 4.480 -0.001 0.000 0.232 134 M C -0.243 176.058 176.300 0.001 0.000 1.128 134 M CA 0.577 55.878 55.300 0.001 0.000 1.040 134 M CB -0.196 32.405 32.600 0.001 0.000 1.608 134 M HN 0.015 nan 8.290 nan 0.000 0.507 135 K N 1.274 121.674 120.400 0.000 0.000 3.161 135 K HA -0.162 4.157 4.320 -0.001 0.000 0.270 135 K C -0.494 176.106 176.600 0.001 0.000 1.115 135 K CA 0.520 56.808 56.287 0.001 0.000 0.789 135 K CB -1.749 30.751 32.500 0.000 0.000 1.256 135 K HN 0.571 nan 8.250 nan 0.000 0.492 136 Q N -0.237 119.563 119.800 0.001 0.000 2.553 136 Q HA 0.537 4.876 4.340 -0.001 0.000 0.293 136 Q C -0.522 175.480 176.000 0.003 0.000 1.038 136 Q CA -1.044 54.761 55.803 0.004 0.000 0.777 136 Q CB 2.538 31.281 28.738 0.008 0.000 1.487 136 Q HN 0.335 nan 8.270 nan 0.000 0.426 137 E N -0.687 119.518 120.200 0.009 0.000 2.408 137 E HA 0.584 4.933 4.350 -0.001 0.000 0.275 137 E C -2.804 173.808 176.600 0.021 0.000 0.935 137 E CA -2.217 54.188 56.400 0.009 0.000 0.775 137 E CB 1.627 31.332 29.700 0.008 0.000 1.277 137 E HN 0.135 nan 8.360 nan 0.000 0.455 138 P HA -0.091 nan 4.420 nan 0.000 0.270 138 P C -0.634 176.702 177.300 0.060 0.000 1.216 138 P CA -0.197 62.926 63.100 0.037 0.000 0.788 138 P CB 0.378 32.092 31.700 0.024 0.000 0.883 139 V N 2.356 122.332 119.914 0.102 0.000 2.488 139 V HA 0.103 4.222 4.120 -0.001 0.000 0.277 139 V C 0.680 176.844 176.094 0.118 0.000 1.046 139 V CA 0.030 62.415 62.300 0.142 0.000 0.986 139 V CB 0.362 32.373 31.823 0.313 0.000 0.989 139 V HN 0.411 nan 8.190 nan 0.000 0.475 140 K N 6.066 126.511 120.400 0.075 0.000 2.205 140 K HA 0.287 4.607 4.320 -0.001 0.000 0.279 140 K C -1.700 174.930 176.600 0.051 0.000 1.027 140 K CA -1.512 54.806 56.287 0.052 0.000 0.932 140 K CB 1.242 33.754 32.500 0.020 0.000 1.032 140 K HN 0.310 nan 8.250 nan 0.000 0.466 141 P HA -0.282 nan 4.420 nan 0.000 0.218 141 P C 0.340 177.594 177.300 -0.076 0.000 1.154 141 P CA 1.535 64.675 63.100 0.066 0.000 0.872 141 P CB 0.219 31.972 31.700 0.088 0.000 0.790 142 E N -0.402 119.765 120.200 -0.055 0.000 2.130 142 E HA -0.238 4.112 4.350 -0.001 0.000 0.196 142 E C 1.939 178.457 176.600 -0.138 0.000 0.998 142 E CA 1.213 57.561 56.400 -0.087 0.000 0.806 142 E CB -0.473 29.197 29.700 -0.050 0.000 0.738 142 E HN 0.499 nan 8.360 nan 0.000 0.459 143 E N 0.168 120.299 120.200 -0.115 0.000 2.106 143 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 143 E C 2.233 178.688 176.600 -0.243 0.000 0.984 143 E CA 0.795 57.114 56.400 -0.135 0.000 0.806 143 E CB -0.177 29.479 29.700 -0.074 0.000 0.750 143 E HN 0.326 nan 8.360 nan 0.000 0.458 144 G N 1.632 110.227 108.800 -0.341 0.000 2.453 144 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.215 144 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.215 144 G C 1.531 175.816 174.900 -1.025 0.000 1.201 144 G CA 0.516 45.169 45.100 -0.745 0.000 0.784 144 G HN 0.083 nan 8.290 nan 0.000 0.545 145 R N 0.481 120.388 120.500 -0.989 0.000 2.103 145 R HA -0.080 4.259 4.340 -0.001 0.000 0.242 145 R C 2.205 178.350 176.300 -0.259 0.000 1.142 145 R CA 1.476 57.279 56.100 -0.495 0.000 0.960 145 R CB -0.385 29.761 30.300 -0.256 0.000 0.858 145 R HN 0.312 nan 8.270 nan 0.000 0.439 146 D N 0.623 120.884 120.400 -0.233 0.000 2.092 146 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 146 D C 1.828 178.049 176.300 -0.132 0.000 0.994 146 D CA 1.304 55.216 54.000 -0.147 0.000 0.828 146 D CB -0.155 40.568 40.800 -0.128 0.000 0.963 146 D HN 0.054 nan 8.370 nan 0.000 0.450 147 M N 1.360 120.859 119.600 -0.169 0.000 2.080 147 M HA -0.094 4.386 4.480 -0.001 0.000 0.260 147 M C 2.029 178.287 176.300 -0.071 0.000 1.068 147 M CA 1.426 56.646 55.300 -0.133 0.000 1.109 147 M CB -0.658 31.821 32.600 -0.202 0.000 1.342 147 M HN -0.006 nan 8.290 nan 0.000 0.405 148 A N -0.296 122.491 122.820 -0.056 0.000 1.917 148 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 148 A C 1.990 179.586 177.584 0.019 0.000 1.182 148 A CA 2.463 54.528 52.037 0.047 0.000 0.633 148 A CB -1.149 17.931 19.000 0.134 0.000 0.819 148 A HN 0.675 nan 8.150 nan 0.000 0.448 149 N N -1.449 117.237 118.700 -0.022 0.000 2.333 149 N HA -0.018 4.721 4.740 -0.001 0.000 0.178 149 N C 1.771 177.267 175.510 -0.023 0.000 1.018 149 N CA 0.962 53.999 53.050 -0.021 0.000 0.882 149 N CB -0.253 38.212 38.487 -0.036 0.000 0.984 149 N HN 0.585 nan 8.380 nan 0.000 0.434 150 R N 1.284 121.764 120.500 -0.034 0.000 2.091 150 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 150 R C 1.823 178.112 176.300 -0.017 0.000 1.136 150 R CA 1.427 57.508 56.100 -0.032 0.000 0.959 150 R CB -0.298 29.974 30.300 -0.047 0.000 0.856 150 R HN 0.403 nan 8.270 nan 0.000 0.437 151 I N -3.418 117.147 120.570 -0.007 0.000 3.059 151 I HA 0.300 4.469 4.170 -0.001 0.000 0.270 151 I C 0.896 177.024 176.117 0.018 0.000 1.238 151 I CA 0.809 62.115 61.300 0.009 0.000 1.478 151 I CB 0.261 38.276 38.000 0.025 0.000 1.097 151 I HN 0.339 nan 8.210 nan 0.000 0.455 152 G N 1.816 110.626 108.800 0.016 0.000 2.142 152 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.225 152 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.225 152 G C 0.393 175.321 174.900 0.047 0.000 1.015 152 G CA -0.009 45.104 45.100 0.021 0.000 0.716 152 G HN 0.917 nan 8.290 nan 0.000 0.508 153 A N -0.630 122.228 122.820 0.063 0.000 2.455 153 A HA 0.561 4.881 4.320 -0.001 0.000 0.244 153 A C 0.901 178.565 177.584 0.132 0.000 1.099 153 A CA 0.947 53.048 52.037 0.106 0.000 0.786 153 A CB 0.212 19.285 19.000 0.122 0.000 1.051 153 A HN 1.353 nan 8.150 nan 0.000 0.508 154 F N -0.108 119.847 119.950 0.009 0.000 2.797 154 F HA 0.438 4.965 4.527 -0.001 0.000 0.302 154 F C 0.927 176.732 175.800 0.008 0.000 1.130 154 F CA 1.002 59.003 58.000 0.002 0.000 1.387 154 F CB -0.193 38.801 39.000 -0.010 0.000 1.107 154 F HN 0.939 nan 8.300 nan 0.000 0.577 155 G N -0.402 108.493 108.800 0.159 0.000 2.352 155 G HA2 0.164 4.123 3.960 -0.001 0.000 0.303 155 G HA3 0.164 4.123 3.960 -0.001 0.000 0.303 155 G C -2.396 172.604 174.900 0.166 0.000 1.593 155 G CA -0.893 44.276 45.100 0.115 0.000 0.963 155 G HN 0.083 nan 8.290 nan 0.000 0.685 156 Y N 1.737 122.056 120.300 0.031 0.000 2.453 156 Y HA 0.904 5.454 4.550 -0.001 0.000 0.326 156 Y C 0.134 176.047 175.900 0.022 0.000 1.186 156 Y CA -1.158 56.966 58.100 0.040 0.000 1.200 156 Y CB 1.560 40.045 38.460 0.041 0.000 1.247 156 Y HN 0.665 nan 8.280 nan 0.000 0.482 157 M N 3.837 122.902 119.600 -0.892 0.000 2.523 157 M HA 0.243 4.722 4.480 -0.001 0.000 0.287 157 M C -1.759 174.108 176.300 -0.721 0.000 1.160 157 M CA -0.510 54.422 55.300 -0.614 0.000 0.902 157 M CB 2.786 35.196 32.600 -0.317 0.000 1.752 157 M HN 0.733 nan 8.290 nan 0.000 0.504 158 E N 0.971 120.911 120.200 -0.433 0.000 2.336 158 E HA 0.809 5.158 4.350 -0.001 0.000 0.267 158 E C -1.252 175.222 176.600 -0.210 0.000 0.906 158 E CA -0.739 55.473 56.400 -0.313 0.000 0.781 158 E CB 2.937 32.531 29.700 -0.178 0.000 1.261 158 E HN 0.872 nan 8.360 nan 0.000 0.436 159 C N -1.006 118.181 119.300 -0.187 0.000 3.259 159 C HA 0.792 5.252 4.460 -0.001 0.000 0.344 159 C C -0.991 173.922 174.990 -0.129 0.000 1.401 159 C CA -0.943 57.992 59.018 -0.137 0.000 1.219 159 C CB 1.177 28.836 27.740 -0.134 0.000 1.521 159 C HN 0.608 nan 8.230 nan 0.000 0.455 160 S N -0.303 115.333 115.700 -0.106 0.000 2.672 160 S HA 0.670 5.139 4.470 -0.001 0.000 0.291 160 S C 0.618 175.139 174.600 -0.132 0.000 1.145 160 S CA 0.330 58.453 58.200 -0.129 0.000 1.013 160 S CB 1.495 64.618 63.200 -0.129 0.000 1.017 160 S HN 2.094 nan 8.310 nan 0.000 0.487 161 A N 5.225 127.951 122.820 -0.157 0.000 1.969 161 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 161 A C 1.910 179.271 177.584 -0.371 0.000 1.169 161 A CA 1.141 53.105 52.037 -0.123 0.000 0.635 161 A CB -0.329 18.657 19.000 -0.023 0.000 0.810 161 A HN 0.861 nan 8.150 nan 0.000 0.445 162 K N -0.466 119.516 120.400 -0.696 0.000 2.001 162 K HA -0.099 4.220 4.320 -0.001 0.000 0.208 162 K C 1.996 178.356 176.600 -0.401 0.000 1.048 162 K CA 1.820 57.483 56.287 -1.041 0.000 0.932 162 K CB -0.387 31.664 32.500 -0.748 0.000 0.715 162 K HN 0.643 nan 8.250 nan 0.000 0.437 163 T N -1.535 112.882 114.554 -0.229 0.000 3.107 163 T HA 0.145 4.494 4.350 -0.001 0.000 0.249 163 T C 0.476 175.149 174.700 -0.046 0.000 1.096 163 T CA -0.102 61.937 62.100 -0.101 0.000 1.012 163 T CB -0.066 68.753 68.868 -0.082 0.000 0.977 163 T HN 0.173 nan 8.240 nan 0.000 0.527 164 K N 0.318 120.692 120.400 -0.043 0.000 3.426 164 K HA -0.190 4.130 4.320 -0.001 0.000 0.315 164 K C -0.317 176.290 176.600 0.012 0.000 1.293 164 K CA 1.093 57.390 56.287 0.017 0.000 0.955 164 K CB -1.923 30.608 32.500 0.051 0.000 1.238 164 K HN 0.567 nan 8.250 nan 0.000 0.441 165 D N 0.785 121.173 120.400 -0.021 0.000 2.363 165 D HA 0.238 4.877 4.640 -0.001 0.000 0.263 165 D C 1.291 177.573 176.300 -0.030 0.000 1.258 165 D CA 1.890 55.876 54.000 -0.022 0.000 0.907 165 D CB 0.222 40.999 40.800 -0.037 0.000 1.107 165 D HN 0.387 nan 8.370 nan 0.000 0.495 166 G N 2.288 111.078 108.800 -0.016 0.000 2.217 166 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.246 166 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.246 166 G C 1.228 176.109 174.900 -0.032 0.000 0.990 166 G CA 0.216 45.294 45.100 -0.038 0.000 0.627 166 G HN 0.510 nan 8.290 nan 0.000 0.522 167 V N 1.622 121.550 119.914 0.023 0.000 2.214 167 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 167 V C 2.803 178.991 176.094 0.156 0.000 1.047 167 V CA 3.107 65.467 62.300 0.100 0.000 0.998 167 V CB -0.631 31.308 31.823 0.192 0.000 0.633 167 V HN 0.603 nan 8.190 nan 0.000 0.446 168 R N 0.841 121.466 120.500 0.207 0.000 2.134 168 R HA -0.250 4.089 4.340 -0.001 0.000 0.248 168 R C 1.972 178.334 176.300 0.105 0.000 1.143 168 R CA 2.278 58.520 56.100 0.236 0.000 0.957 168 R CB -0.793 29.623 30.300 0.193 0.000 0.867 168 R HN 0.562 nan 8.270 nan 0.000 0.441 169 E N -0.389 119.832 120.200 0.035 0.000 2.118 169 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 169 E C 1.970 178.513 176.600 -0.094 0.000 0.992 169 E CA 1.612 58.002 56.400 -0.018 0.000 0.804 169 E CB -0.264 29.418 29.700 -0.031 0.000 0.741 169 E HN 0.228 nan 8.360 nan 0.000 0.458 170 V N 0.040 119.838 119.914 -0.192 0.000 2.261 170 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 170 V C 1.819 177.618 176.094 -0.493 0.000 1.047 170 V CA 1.737 63.805 62.300 -0.387 0.000 1.015 170 V CB -0.544 30.922 31.823 -0.595 0.000 0.642 170 V HN 0.199 nan 8.190 nan 0.000 0.446 171 F N 0.296 120.027 119.950 -0.364 0.000 2.407 171 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 171 F C 2.402 178.054 175.800 -0.246 0.000 1.097 171 F CA 1.466 59.177 58.000 -0.482 0.000 1.422 171 F CB -0.292 37.951 39.000 -1.262 0.000 1.067 171 F HN 0.207 nan 8.300 nan 0.000 0.539 172 E N 0.244 120.438 120.200 -0.009 0.000 2.076 172 E HA -0.199 4.150 4.350 -0.001 0.000 0.190 172 E C 2.309 178.912 176.600 0.004 0.000 0.979 172 E CA 0.807 57.230 56.400 0.038 0.000 0.807 172 E CB -0.105 29.631 29.700 0.059 0.000 0.761 172 E HN 0.382 nan 8.360 nan 0.000 0.454 173 M N 0.077 119.659 119.600 -0.029 0.000 2.175 173 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 173 M C 2.120 178.377 176.300 -0.071 0.000 1.063 173 M CA 1.563 56.864 55.300 0.002 0.000 1.119 173 M CB 0.020 32.629 32.600 0.014 0.000 1.377 173 M HN 0.210 nan 8.290 nan 0.000 0.415 174 A N -0.501 122.232 122.820 -0.145 0.000 1.929 174 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 174 A C 1.993 179.477 177.584 -0.167 0.000 1.176 174 A CA 1.992 53.906 52.037 -0.206 0.000 0.628 174 A CB -1.069 17.802 19.000 -0.214 0.000 0.816 174 A HN 0.536 nan 8.150 nan 0.000 0.444 175 T N -0.772 113.738 114.554 -0.073 0.000 2.821 175 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 175 T C 2.056 176.721 174.700 -0.057 0.000 1.046 175 T CA 1.502 63.586 62.100 -0.027 0.000 1.139 175 T CB -0.178 68.713 68.868 0.038 0.000 0.871 175 T HN 0.544 nan 8.240 nan 0.000 0.454 176 R N 0.833 121.297 120.500 -0.060 0.000 2.066 176 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 176 R C 2.632 178.851 176.300 -0.135 0.000 1.131 176 R CA 1.318 57.399 56.100 -0.032 0.000 0.955 176 R CB -0.441 29.891 30.300 0.052 0.000 0.851 176 R HN 0.349 nan 8.270 nan 0.000 0.432 177 A N 0.415 122.976 122.820 -0.432 0.000 2.024 177 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 177 A C 2.223 179.554 177.584 -0.422 0.000 1.164 177 A CA 1.667 53.152 52.037 -0.920 0.000 0.643 177 A CB -0.588 17.294 19.000 -1.862 0.000 0.806 177 A HN 0.539 nan 8.150 nan 0.000 0.451 178 A N -0.435 122.229 122.820 -0.260 0.000 1.968 178 A HA 0.111 4.431 4.320 -0.001 0.000 0.217 178 A C 1.981 179.519 177.584 -0.078 0.000 1.169 178 A CA 1.142 53.094 52.037 -0.140 0.000 0.638 178 A CB -0.443 18.503 19.000 -0.089 0.000 0.812 178 A HN 0.454 nan 8.150 nan 0.000 0.446 179 L N -0.378 120.810 121.223 -0.058 0.000 2.465 179 L HA -0.051 4.289 4.340 -0.001 0.000 0.224 179 L C 1.745 178.612 176.870 -0.004 0.000 1.145 179 L CA 0.281 55.111 54.840 -0.018 0.000 0.834 179 L CB -0.301 41.758 42.059 0.000 0.000 0.944 179 L HN 0.578 nan 8.230 nan 0.000 0.451 180 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 180 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 180 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 180 Q CB 0.000 28.786 28.738 0.081 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481