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 3m7n_1_D DATA FIRST_RESID 8 DATA SEQUENCE PEKLIVDGLR LDGRKFDELR PIKIEASVLK RADGSCYLEM GKNKVIAAVF DATA SEQUENCE GPREVHPEHL QDPSKAIIRY RYNMAPFSVE ERKRPGPDRR SIEISKVSKE DATA SEQUENCE AFEAVIMKEL FPRSAIDIFV EVLQADAGSR TACLNAASVA LVDAGVPMKG DATA SEQUENCE MITSVAVGKA DGQLVLDPMK EEDNFGEADM PFAFLIRNGK IESIALLQMD DATA SEQUENCE GRMTRDEVKQ AIELAKKGAL QIYEMQREAI LRRYIEVGEE MDE 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.305 177.300 0.009 0.000 1.155 8 P CA 0.000 62.906 63.100 -0.323 0.000 0.800 8 P CB 0.000 31.568 31.700 -0.220 0.000 0.726 9 E N 0.986 121.180 120.200 -0.010 0.000 2.023 9 E HA -0.045 4.303 4.350 -0.003 0.000 0.196 9 E C 0.617 177.234 176.600 0.028 0.000 1.003 9 E CA 1.350 57.765 56.400 0.025 0.000 0.809 9 E CB 0.072 29.776 29.700 0.008 0.000 0.755 9 E HN 0.272 nan 8.360 nan 0.000 0.449 10 K N -0.418 119.984 120.400 0.004 0.000 2.502 10 K HA 0.372 4.691 4.320 -0.003 0.000 0.257 10 K C 0.803 177.401 176.600 -0.003 0.000 0.938 10 K CA -0.339 55.955 56.287 0.012 0.000 0.819 10 K CB 2.100 34.607 32.500 0.011 0.000 1.333 10 K HN -0.064 nan 8.250 nan 0.000 0.434 11 L N 1.232 122.464 121.223 0.015 0.000 2.425 11 L HA 0.367 4.706 4.340 -0.003 0.000 0.215 11 L C 0.421 177.302 176.870 0.019 0.000 1.065 11 L CA 0.441 55.288 54.840 0.012 0.000 0.842 11 L CB 0.448 42.531 42.059 0.039 0.000 1.033 11 L HN 0.392 nan 8.230 nan 0.000 0.474 12 I N 1.366 121.951 120.570 0.025 0.000 2.389 12 I HA 0.230 4.398 4.170 -0.003 0.000 0.288 12 I C -0.766 175.364 176.117 0.021 0.000 0.999 12 I CA -0.704 60.613 61.300 0.028 0.000 1.129 12 I CB 2.158 40.180 38.000 0.036 0.000 1.288 12 I HN -0.251 nan 8.210 nan 0.000 0.444 13 V N 2.681 122.607 119.914 0.020 0.000 2.380 13 V HA 0.512 4.631 4.120 -0.003 0.000 0.286 13 V C -0.524 175.581 176.094 0.019 0.000 1.015 13 V CA -0.530 61.780 62.300 0.016 0.000 0.834 13 V CB 1.176 33.005 31.823 0.010 0.000 1.009 13 V HN 0.870 nan 8.190 nan 0.000 0.428 14 D N 3.929 124.341 120.400 0.019 0.000 2.737 14 D HA -0.156 4.482 4.640 -0.003 0.000 0.243 14 D C 1.274 177.592 176.300 0.030 0.000 1.109 14 D CA 1.530 55.542 54.000 0.020 0.000 0.702 14 D CB -1.309 39.501 40.800 0.017 0.000 1.068 14 D HN 1.902 nan 8.370 nan 0.000 0.432 15 G N -0.927 107.895 108.800 0.038 0.000 2.220 15 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.269 15 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.269 15 G C 0.355 175.300 174.900 0.075 0.000 0.977 15 G CA 0.714 45.852 45.100 0.063 0.000 0.634 15 G HN 0.500 nan 8.290 nan 0.000 0.539 16 L N 0.855 122.109 121.223 0.051 0.000 2.317 16 L HA 0.564 4.903 4.340 -0.003 0.000 0.281 16 L C 1.149 178.042 176.870 0.039 0.000 1.024 16 L CA -1.167 53.700 54.840 0.045 0.000 0.810 16 L CB 1.302 43.378 42.059 0.029 0.000 1.240 16 L HN 0.110 nan 8.230 nan 0.000 0.427 17 R N 1.554 122.079 120.500 0.041 0.000 2.652 17 R HA 0.163 4.501 4.340 -0.003 0.000 0.271 17 R C 0.806 177.116 176.300 0.017 0.000 1.129 17 R CA -0.898 55.222 56.100 0.033 0.000 1.200 17 R CB 0.536 30.860 30.300 0.039 0.000 1.146 17 R HN 0.380 nan 8.270 nan 0.000 0.581 18 L N 1.475 122.703 121.223 0.007 0.000 2.127 18 L HA -0.210 4.128 4.340 -0.003 0.000 0.211 18 L C 1.583 178.451 176.870 -0.003 0.000 1.089 18 L CA 1.906 56.742 54.840 -0.006 0.000 0.757 18 L CB -0.784 41.261 42.059 -0.023 0.000 0.899 18 L HN 0.725 nan 8.230 nan 0.000 0.434 19 D N -2.713 117.689 120.400 0.003 0.000 2.349 19 D HA 0.177 4.816 4.640 -0.003 0.000 0.214 19 D C 1.549 177.853 176.300 0.005 0.000 1.063 19 D CA 0.817 54.819 54.000 0.004 0.000 0.847 19 D CB 0.199 41.003 40.800 0.006 0.000 0.933 19 D HN 0.251 nan 8.370 nan 0.000 0.513 20 G N 0.255 109.060 108.800 0.008 0.000 2.201 20 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.212 20 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.212 20 G C 0.317 175.222 174.900 0.008 0.000 0.994 20 G CA -0.304 44.800 45.100 0.008 0.000 0.644 20 G HN 0.395 nan 8.290 nan 0.000 0.508 21 R N 0.595 121.100 120.500 0.009 0.000 2.577 21 R HA 0.563 4.902 4.340 -0.003 0.000 0.269 21 R C 0.249 176.555 176.300 0.010 0.000 1.084 21 R CA -0.216 55.884 56.100 0.001 0.000 1.163 21 R CB 0.716 31.012 30.300 -0.005 0.000 1.100 21 R HN 0.212 nan 8.270 nan 0.000 0.547 22 K N 0.943 121.333 120.400 -0.017 0.000 2.090 22 K HA 0.091 4.410 4.320 -0.003 0.000 0.250 22 K C 1.178 177.756 176.600 -0.037 0.000 1.004 22 K CA -0.345 55.937 56.287 -0.009 0.000 0.919 22 K CB 0.431 32.891 32.500 -0.067 0.000 1.045 22 K HN 0.536 nan 8.250 nan 0.000 0.471 23 F N 0.911 120.866 119.950 0.009 0.000 2.225 23 F HA -0.200 4.325 4.527 -0.003 0.000 0.302 23 F C 0.880 176.686 175.800 0.011 0.000 1.068 23 F CA 1.125 59.132 58.000 0.011 0.000 1.327 23 F CB -0.182 38.825 39.000 0.011 0.000 1.043 23 F HN 0.505 nan 8.300 nan 0.000 0.506 24 D N -0.237 119.632 120.400 -0.884 0.000 2.788 24 D HA 0.138 4.777 4.640 -0.003 0.000 0.289 24 D C -0.636 175.462 176.300 -0.337 0.000 1.340 24 D CA -0.344 53.248 54.000 -0.681 0.000 0.831 24 D CB -0.690 39.477 40.800 -1.055 0.000 1.103 24 D HN 0.500 nan 8.370 nan 0.000 0.476 25 E N 0.704 120.780 120.200 -0.208 0.000 2.171 25 E HA 0.370 4.719 4.350 -0.003 0.000 0.271 25 E C 0.107 176.670 176.600 -0.061 0.000 0.916 25 E CA -0.862 55.467 56.400 -0.119 0.000 0.774 25 E CB 2.522 32.168 29.700 -0.089 0.000 1.128 25 E HN 0.172 nan 8.360 nan 0.000 0.403 26 L N 2.634 123.830 121.223 -0.044 0.000 2.473 26 L HA 0.222 4.560 4.340 -0.003 0.000 0.268 26 L C 0.971 177.835 176.870 -0.009 0.000 1.215 26 L CA -0.043 54.788 54.840 -0.016 0.000 0.823 26 L CB 0.140 42.193 42.059 -0.010 0.000 1.099 26 L HN 0.371 nan 8.230 nan 0.000 0.483 27 R N 1.179 121.682 120.500 0.004 0.000 2.649 27 R HA 0.257 4.595 4.340 -0.003 0.000 0.270 27 R C -2.242 174.059 176.300 0.003 0.000 1.105 27 R CA -1.560 54.543 56.100 0.006 0.000 1.193 27 R CB -0.221 30.088 30.300 0.014 0.000 1.120 27 R HN 0.355 nan 8.270 nan 0.000 0.561 28 P HA -0.009 nan 4.420 nan 0.000 0.264 28 P C -0.642 176.658 177.300 -0.000 0.000 1.193 28 P CA 0.762 63.863 63.100 0.001 0.000 0.763 28 P CB 0.376 32.079 31.700 0.005 0.000 0.810 29 I N 3.297 123.865 120.570 -0.004 0.000 2.648 29 I HA 0.444 4.612 4.170 -0.003 0.000 0.304 29 I C 0.457 176.565 176.117 -0.015 0.000 1.009 29 I CA -0.785 60.508 61.300 -0.011 0.000 1.114 29 I CB 1.907 39.903 38.000 -0.006 0.000 1.293 29 I HN 0.140 nan 8.210 nan 0.000 0.449 30 K N 5.627 126.006 120.400 -0.033 0.000 2.553 30 K HA 0.655 4.974 4.320 -0.003 0.000 0.250 30 K C -1.614 174.956 176.600 -0.050 0.000 0.953 30 K CA -0.442 55.830 56.287 -0.024 0.000 0.800 30 K CB 2.463 34.963 32.500 0.000 0.000 1.243 30 K HN 0.433 nan 8.250 nan 0.000 0.435 31 I N 2.012 122.573 120.570 -0.015 0.000 2.533 31 I HA 0.352 4.521 4.170 -0.003 0.000 0.290 31 I C -1.012 175.124 176.117 0.031 0.000 1.056 31 I CA -0.825 60.469 61.300 -0.010 0.000 1.057 31 I CB 2.255 40.250 38.000 -0.008 0.000 1.240 31 I HN 0.482 nan 8.210 nan 0.000 0.423 32 E N 4.512 124.748 120.200 0.061 0.000 2.274 32 E HA 0.695 5.044 4.350 -0.003 0.000 0.269 32 E C -1.168 175.477 176.600 0.075 0.000 0.891 32 E CA -0.416 56.034 56.400 0.084 0.000 0.784 32 E CB 1.908 31.691 29.700 0.138 0.000 1.225 32 E HN 0.697 nan 8.360 nan 0.000 0.412 33 A N 2.452 125.301 122.820 0.049 0.000 2.271 33 A HA 0.617 4.935 4.320 -0.003 0.000 0.288 33 A C 0.056 177.656 177.584 0.028 0.000 1.094 33 A CA 0.151 52.209 52.037 0.036 0.000 0.828 33 A CB 0.353 19.370 19.000 0.028 0.000 1.091 33 A HN 0.940 nan 8.150 nan 0.000 0.493 34 S N -1.342 114.364 115.700 0.011 0.000 3.436 34 S HA -0.143 4.325 4.470 -0.003 0.000 0.393 34 S C 0.650 175.251 174.600 0.002 0.000 0.914 34 S CA 0.710 58.908 58.200 -0.003 0.000 1.317 34 S CB -1.808 61.390 63.200 -0.003 0.000 0.920 34 S HN 1.980 nan 8.310 nan 0.000 0.564 35 V N -2.133 117.786 119.914 0.007 0.000 3.578 35 V HA 0.486 4.605 4.120 -0.003 0.000 0.290 35 V C 0.317 176.404 176.094 -0.012 0.000 1.376 35 V CA 0.245 62.547 62.300 0.004 0.000 1.083 35 V CB 0.089 31.928 31.823 0.027 0.000 0.911 35 V HN 0.515 nan 8.190 nan 0.000 0.433 36 L N 1.036 122.246 121.223 -0.021 0.000 2.381 36 L HA 0.502 4.841 4.340 -0.003 0.000 0.274 36 L C 1.109 177.961 176.870 -0.031 0.000 0.988 36 L CA -0.445 54.380 54.840 -0.025 0.000 0.824 36 L CB 2.291 44.330 42.059 -0.033 0.000 1.263 36 L HN 0.010 nan 8.230 nan 0.000 0.410 37 K N 1.775 122.166 120.400 -0.015 0.000 2.025 37 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 37 K C 1.628 178.225 176.600 -0.005 0.000 1.049 37 K CA 1.176 57.456 56.287 -0.011 0.000 0.933 37 K CB 0.302 32.801 32.500 -0.003 0.000 0.714 37 K HN 0.463 nan 8.250 nan 0.000 0.438 38 R N 0.417 120.928 120.500 0.019 0.000 2.193 38 R HA 0.158 4.496 4.340 -0.003 0.000 0.213 38 R C 0.711 177.048 176.300 0.061 0.000 1.055 38 R CA 0.619 56.762 56.100 0.071 0.000 0.995 38 R CB -0.709 29.667 30.300 0.127 0.000 0.893 38 R HN 0.218 nan 8.270 nan 0.000 0.459 39 A N 1.121 123.861 122.820 -0.133 0.000 2.287 39 A HA 0.189 4.508 4.320 -0.003 0.000 0.273 39 A C 0.493 177.847 177.584 -0.383 0.000 1.091 39 A CA -0.405 51.272 52.037 -0.600 0.000 0.817 39 A CB 0.501 19.086 19.000 -0.693 0.000 1.069 39 A HN 0.042 nan 8.150 nan 0.000 0.492 40 D N -0.025 120.095 120.400 -0.468 0.000 2.277 40 D HA 0.168 4.806 4.640 -0.003 0.000 0.208 40 D C 0.782 176.968 176.300 -0.190 0.000 0.962 40 D CA 1.700 55.563 54.000 -0.229 0.000 0.865 40 D CB 0.264 40.960 40.800 -0.174 0.000 0.939 40 D HN 0.684 nan 8.370 nan 0.000 0.510 41 G N -0.526 108.128 108.800 -0.242 0.000 2.720 41 G HA2 0.498 4.456 3.960 -0.003 0.000 0.295 41 G HA3 0.498 4.456 3.960 -0.003 0.000 0.295 41 G C -1.182 173.620 174.900 -0.163 0.000 1.437 41 G CA -0.391 44.615 45.100 -0.157 0.000 0.886 41 G HN 0.067 nan 8.290 nan 0.000 0.509 42 S N -1.827 113.818 115.700 -0.092 0.000 2.596 42 S HA 0.799 5.268 4.470 -0.003 0.000 0.270 42 S C -1.162 173.433 174.600 -0.008 0.000 1.155 42 S CA -0.783 57.381 58.200 -0.060 0.000 0.827 42 S CB 1.626 64.793 63.200 -0.055 0.000 1.130 42 S HN 2.018 nan 8.310 nan 0.000 0.467 43 C N 1.532 120.846 119.300 0.024 0.000 3.006 43 C HA 0.759 5.217 4.460 -0.003 0.000 0.359 43 C C -1.895 173.166 174.990 0.118 0.000 1.103 43 C CA -0.489 58.565 59.018 0.059 0.000 1.286 43 C CB 0.464 28.227 27.740 0.038 0.000 1.694 43 C HN 1.048 nan 8.230 nan 0.000 0.511 44 Y N 6.626 126.934 120.300 0.013 0.000 2.360 44 Y HA 0.818 5.367 4.550 -0.003 0.000 0.337 44 Y C -1.026 174.891 175.900 0.029 0.000 1.039 44 Y CA -1.022 57.090 58.100 0.021 0.000 1.109 44 Y CB 1.323 39.793 38.460 0.017 0.000 1.201 44 Y HN 0.814 nan 8.280 nan 0.000 0.458 45 L N 5.945 126.737 121.223 -0.719 0.000 2.493 45 L HA 0.538 4.876 4.340 -0.003 0.000 0.265 45 L C -1.692 174.842 176.870 -0.560 0.000 0.954 45 L CA -0.783 53.777 54.840 -0.468 0.000 0.844 45 L CB 2.021 43.980 42.059 -0.168 0.000 1.302 45 L HN 0.846 nan 8.230 nan 0.000 0.405 46 E N 5.339 125.314 120.200 -0.375 0.000 2.191 46 E HA 0.605 4.954 4.350 -0.003 0.000 0.274 46 E C -0.911 175.636 176.600 -0.089 0.000 0.948 46 E CA -0.614 55.661 56.400 -0.209 0.000 0.802 46 E CB 2.499 32.123 29.700 -0.127 0.000 1.137 46 E HN 0.592 nan 8.360 nan 0.000 0.397 47 M N 2.383 121.958 119.600 -0.041 0.000 2.098 47 M HA 0.272 4.750 4.480 -0.003 0.000 0.265 47 M C 0.115 176.422 176.300 0.012 0.000 0.940 47 M CA -0.128 55.169 55.300 -0.004 0.000 1.007 47 M CB 1.565 34.173 32.600 0.014 0.000 1.823 47 M HN 0.855 nan 8.290 nan 0.000 0.453 48 G N 3.282 112.090 108.800 0.013 0.000 2.582 48 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.288 48 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.288 48 G C 0.191 175.106 174.900 0.025 0.000 1.247 48 G CA 0.218 45.331 45.100 0.021 0.000 0.972 48 G HN 0.746 nan 8.290 nan 0.000 0.557 49 K N 1.314 121.735 120.400 0.034 0.000 2.551 49 K HA 0.061 4.379 4.320 -0.003 0.000 0.192 49 K C 0.608 177.239 176.600 0.051 0.000 1.027 49 K CA 0.046 56.360 56.287 0.044 0.000 1.059 49 K CB -0.165 32.363 32.500 0.046 0.000 0.831 49 K HN 0.339 nan 8.250 nan 0.000 0.508 50 N N 2.425 121.150 118.700 0.043 0.000 2.475 50 N HA 0.040 4.779 4.740 -0.003 0.000 0.267 50 N C -0.697 174.826 175.510 0.021 0.000 1.169 50 N CA 0.501 53.578 53.050 0.045 0.000 0.947 50 N CB 0.886 39.401 38.487 0.046 0.000 1.061 50 N HN 0.030 nan 8.380 nan 0.000 0.466 51 K N 1.501 121.933 120.400 0.053 0.000 2.358 51 K HA 0.567 4.885 4.320 -0.003 0.000 0.260 51 K C -0.947 175.696 176.600 0.072 0.000 0.956 51 K CA -0.629 55.694 56.287 0.060 0.000 0.834 51 K CB 2.155 34.783 32.500 0.213 0.000 1.102 51 K HN 0.134 nan 8.250 nan 0.000 0.431 52 V N 4.187 124.086 119.914 -0.025 0.000 2.971 52 V HA 0.537 4.656 4.120 -0.003 0.000 0.309 52 V C -1.250 174.888 176.094 0.073 0.000 1.130 52 V CA -0.908 61.406 62.300 0.023 0.000 0.964 52 V CB 2.430 34.253 31.823 0.000 0.000 1.029 52 V HN 0.752 nan 8.190 nan 0.000 0.427 53 I N 3.073 123.712 120.570 0.115 0.000 2.607 53 I HA 0.865 5.034 4.170 -0.003 0.000 0.290 53 I C -0.572 175.588 176.117 0.072 0.000 1.129 53 I CA -0.358 61.026 61.300 0.141 0.000 1.042 53 I CB 1.812 39.937 38.000 0.207 0.000 1.242 53 I HN 0.760 nan 8.210 nan 0.000 0.421 54 A N 5.755 128.606 122.820 0.052 0.000 2.355 54 A HA 0.973 5.291 4.320 -0.003 0.000 0.324 54 A C -1.079 176.503 177.584 -0.003 0.000 1.117 54 A CA -0.355 51.689 52.037 0.010 0.000 0.785 54 A CB 1.624 20.614 19.000 -0.017 0.000 1.254 54 A HN 1.002 nan 8.150 nan 0.000 0.453 55 A N 1.188 124.010 122.820 0.004 0.000 2.393 55 A HA 0.695 5.013 4.320 -0.003 0.000 0.306 55 A C -1.146 176.381 177.584 -0.096 0.000 1.050 55 A CA -0.441 51.556 52.037 -0.067 0.000 0.724 55 A CB 1.460 20.482 19.000 0.037 0.000 1.248 55 A HN 1.181 nan 8.150 nan 0.000 0.424 56 V N 2.173 121.917 119.914 -0.284 0.000 2.495 56 V HA 0.598 4.716 4.120 -0.003 0.000 0.298 56 V C -1.224 174.632 176.094 -0.396 0.000 1.031 56 V CA -0.244 61.919 62.300 -0.228 0.000 0.871 56 V CB 1.096 32.800 31.823 -0.199 0.000 0.988 56 V HN 0.710 nan 8.190 nan 0.000 0.432 57 F N 2.543 122.496 119.950 0.004 0.000 2.507 57 F HA 0.905 5.430 4.527 -0.003 0.000 0.325 57 F C 0.676 176.446 175.800 -0.049 0.000 1.116 57 F CA -0.013 57.993 58.000 0.010 0.000 0.930 57 F CB 2.170 41.224 39.000 0.091 0.000 1.146 57 F HN 0.829 nan 8.300 nan 0.000 0.447 58 G N 2.850 111.690 108.800 0.067 0.000 2.355 58 G HA2 0.145 4.104 3.960 -0.003 0.000 0.619 58 G HA3 0.145 4.104 3.960 -0.003 0.000 0.619 58 G C -3.355 171.442 174.900 -0.172 0.000 1.337 58 G CA -1.397 43.675 45.100 -0.047 0.000 0.993 58 G HN 0.415 nan 8.290 nan 0.000 0.599 59 P HA 0.339 nan 4.420 nan 0.000 0.271 59 P C -0.189 177.022 177.300 -0.148 0.000 1.226 59 P CA 0.125 63.051 63.100 -0.289 0.000 0.765 59 P CB 0.667 32.009 31.700 -0.595 0.000 0.835 60 R N 1.343 121.794 120.500 -0.081 0.000 2.888 60 R HA 0.489 4.827 4.340 -0.003 0.000 0.266 60 R C -0.592 175.657 176.300 -0.086 0.000 1.020 60 R CA -0.976 55.093 56.100 -0.052 0.000 0.963 60 R CB 1.073 31.371 30.300 -0.003 0.000 1.197 60 R HN 0.188 nan 8.270 nan 0.000 0.481 61 E N 1.557 121.686 120.200 -0.118 0.000 2.384 61 E HA 0.051 4.399 4.350 -0.003 0.000 0.266 61 E C -0.074 176.301 176.600 -0.376 0.000 1.012 61 E CA -0.203 56.072 56.400 -0.207 0.000 0.901 61 E CB 1.356 30.935 29.700 -0.201 0.000 0.967 61 E HN 0.448 nan 8.360 nan 0.000 0.435 62 V N 3.696 123.430 119.914 -0.300 0.000 2.546 62 V HA 0.262 4.380 4.120 -0.003 0.000 0.284 62 V C -0.683 175.201 176.094 -0.351 0.000 1.050 62 V CA -0.349 61.789 62.300 -0.270 0.000 0.981 62 V CB 0.535 32.277 31.823 -0.136 0.000 0.990 62 V HN 0.644 nan 8.190 nan 0.000 0.474 63 H N 5.503 124.554 119.070 -0.032 0.000 2.538 63 H HA 0.543 5.098 4.556 -0.003 0.000 0.353 63 H C -1.843 173.454 175.328 -0.051 0.000 1.109 63 H CA -1.468 54.565 56.048 -0.025 0.000 1.192 63 H CB 1.949 31.707 29.762 -0.006 0.000 1.555 63 H HN 0.575 nan 8.280 nan 0.000 0.518 64 P HA -0.027 nan 4.420 nan 0.000 0.209 64 P C 0.635 177.995 177.300 0.100 0.000 1.201 64 P CA 0.876 64.079 63.100 0.171 0.000 0.911 64 P CB 0.849 32.684 31.700 0.225 0.000 0.758 65 E N -2.906 117.320 120.200 0.044 0.000 2.410 65 E HA -0.058 4.290 4.350 -0.003 0.000 0.188 65 E C 1.233 177.839 176.600 0.009 0.000 0.980 65 E CA 0.040 56.452 56.400 0.020 0.000 1.513 65 E CB -0.521 29.218 29.700 0.064 0.000 2.654 65 E HN 0.327 nan 8.360 nan 0.000 1.016 66 H N 0.452 119.541 119.070 0.032 0.000 2.568 66 H HA 0.088 4.643 4.556 -0.003 0.000 0.281 66 H C 1.452 176.794 175.328 0.023 0.000 1.028 66 H CA 1.092 57.155 56.048 0.025 0.000 1.199 66 H CB -0.069 29.707 29.762 0.024 0.000 1.352 66 H HN 0.176 nan 8.280 nan 0.000 0.605 67 L N -0.443 120.601 121.223 -0.298 0.000 2.731 67 L HA 0.149 4.487 4.340 -0.003 0.000 0.240 67 L C 0.702 177.517 176.870 -0.091 0.000 1.120 67 L CA -0.168 54.548 54.840 -0.207 0.000 0.913 67 L CB 0.163 42.056 42.059 -0.278 0.000 1.213 67 L HN 0.255 nan 8.230 nan 0.000 0.515 68 Q N 1.527 121.287 119.800 -0.065 0.000 2.300 68 Q HA -0.032 4.306 4.340 -0.003 0.000 0.280 68 Q C -0.636 175.358 176.000 -0.011 0.000 1.033 68 Q CA 0.564 56.347 55.803 -0.032 0.000 0.903 68 Q CB 0.772 29.500 28.738 -0.017 0.000 1.195 68 Q HN 0.010 nan 8.270 nan 0.000 0.386 69 D N 4.430 124.828 120.400 -0.003 0.000 2.408 69 D HA 0.196 4.834 4.640 -0.003 0.000 0.243 69 D C -1.918 174.389 176.300 0.011 0.000 1.075 69 D CA -2.146 51.858 54.000 0.007 0.000 0.832 69 D CB 1.629 42.435 40.800 0.010 0.000 1.162 69 D HN 0.243 nan 8.370 nan 0.000 0.515 70 P HA -0.096 nan 4.420 nan 0.000 0.221 70 P C 0.960 178.266 177.300 0.010 0.000 1.150 70 P CA 0.761 63.868 63.100 0.011 0.000 0.800 70 P CB 0.398 32.104 31.700 0.010 0.000 0.787 71 S N -1.018 114.688 115.700 0.009 0.000 2.468 71 S HA 0.079 4.548 4.470 -0.003 0.000 0.226 71 S C 1.081 175.684 174.600 0.005 0.000 1.051 71 S CA -0.002 58.200 58.200 0.004 0.000 0.943 71 S CB -0.396 62.805 63.200 0.003 0.000 0.810 71 S HN 0.286 nan 8.310 nan 0.000 0.509 72 K N 0.122 120.531 120.400 0.015 0.000 2.137 72 K HA 0.869 5.187 4.320 -0.003 0.000 0.251 72 K C -0.859 175.772 176.600 0.051 0.000 1.048 72 K CA -0.994 55.309 56.287 0.026 0.000 0.873 72 K CB 0.939 33.454 32.500 0.025 0.000 1.442 72 K HN 0.098 nan 8.250 nan 0.000 0.467 73 A N 0.586 123.452 122.820 0.078 0.000 2.288 73 A HA 0.716 5.034 4.320 -0.003 0.000 0.328 73 A C -0.327 177.290 177.584 0.055 0.000 1.123 73 A CA -1.069 51.021 52.037 0.089 0.000 0.861 73 A CB 0.185 19.280 19.000 0.159 0.000 1.272 73 A HN 0.734 nan 8.150 nan 0.000 0.490 74 I N -1.471 119.119 120.570 0.033 0.000 2.562 74 I HA 0.685 4.854 4.170 -0.003 0.000 0.301 74 I C -1.153 174.975 176.117 0.018 0.000 1.003 74 I CA -0.785 60.527 61.300 0.020 0.000 1.127 74 I CB 1.457 39.457 38.000 -0.001 0.000 1.304 74 I HN 0.257 nan 8.210 nan 0.000 0.446 75 I N 4.697 125.282 120.570 0.026 0.000 2.378 75 I HA 0.511 4.679 4.170 -0.003 0.000 0.291 75 I C -0.001 176.128 176.117 0.020 0.000 0.992 75 I CA -0.503 60.813 61.300 0.027 0.000 1.154 75 I CB 1.314 39.357 38.000 0.071 0.000 1.315 75 I HN 0.738 nan 8.210 nan 0.000 0.448 76 R N 5.185 125.671 120.500 -0.024 0.000 2.664 76 R HA 0.601 4.940 4.340 -0.003 0.000 0.286 76 R C -1.516 174.754 176.300 -0.050 0.000 0.967 76 R CA -0.854 55.225 56.100 -0.036 0.000 0.933 76 R CB 2.713 32.958 30.300 -0.091 0.000 1.146 76 R HN 0.548 nan 8.270 nan 0.000 0.468 77 Y N 1.212 121.437 120.300 -0.124 0.000 2.433 77 Y HA 0.365 4.914 4.550 -0.003 0.000 0.337 77 Y C -1.104 174.769 175.900 -0.044 0.000 1.026 77 Y CA -0.894 57.141 58.100 -0.108 0.000 1.037 77 Y CB 1.925 40.397 38.460 0.019 0.000 1.245 77 Y HN 0.482 nan 8.280 nan 0.000 0.443 78 R N 6.185 126.638 120.500 -0.078 0.000 2.468 78 R HA 0.253 4.591 4.340 -0.003 0.000 0.302 78 R C -2.174 174.221 176.300 0.157 0.000 1.041 78 R CA -0.684 55.501 56.100 0.142 0.000 0.899 78 R CB 0.846 31.253 30.300 0.177 0.000 1.167 78 R HN 0.796 nan 8.270 nan 0.000 0.483 79 Y N 4.285 124.715 120.300 0.216 0.000 2.359 79 Y HA 0.343 4.891 4.550 -0.003 0.000 0.334 79 Y C -0.994 174.974 175.900 0.114 0.000 1.058 79 Y CA 0.017 58.230 58.100 0.188 0.000 1.244 79 Y CB 0.853 39.471 38.460 0.264 0.000 1.187 79 Y HN 0.726 nan 8.280 nan 0.000 0.510 80 N N 5.682 124.185 118.700 -0.328 0.000 2.287 80 N HA 0.382 5.120 4.740 -0.003 0.000 0.289 80 N C -1.826 173.448 175.510 -0.394 0.000 1.066 80 N CA -0.635 52.273 53.050 -0.238 0.000 0.841 80 N CB 1.386 39.827 38.487 -0.076 0.000 1.599 80 N HN 0.685 nan 8.380 nan 0.000 0.476 81 M N 2.424 121.861 119.600 -0.273 0.000 2.180 81 M HA 0.548 5.026 4.480 -0.003 0.000 0.350 81 M C 0.080 176.237 176.300 -0.239 0.000 1.125 81 M CA -0.941 54.212 55.300 -0.245 0.000 1.031 81 M CB 1.702 34.229 32.600 -0.121 0.000 1.623 81 M HN 0.645 nan 8.290 nan 0.000 0.451 82 A N 4.405 127.016 122.820 -0.348 0.000 2.425 82 A HA 0.355 4.673 4.320 -0.003 0.000 0.249 82 A C -1.757 175.492 177.584 -0.558 0.000 1.084 82 A CA -1.243 50.444 52.037 -0.583 0.000 0.781 82 A CB -0.286 18.056 19.000 -1.097 0.000 1.019 82 A HN 0.627 nan 8.150 nan 0.000 0.490 83 P HA -0.205 nan 4.420 nan 0.000 0.217 83 P C 0.756 177.967 177.300 -0.147 0.000 1.151 83 P CA 1.844 64.815 63.100 -0.215 0.000 0.849 83 P CB -0.116 31.519 31.700 -0.108 0.000 0.787 84 F N -2.257 117.699 119.950 0.009 0.000 2.692 84 F HA 0.310 4.835 4.527 -0.003 0.000 0.303 84 F C 1.505 177.316 175.800 0.017 0.000 1.114 84 F CA 0.090 58.098 58.000 0.013 0.000 1.361 84 F CB -0.966 38.040 39.000 0.009 0.000 1.063 84 F HN -0.139 nan 8.300 nan 0.000 0.550 85 S N -0.049 115.674 115.700 0.040 0.000 2.548 85 S HA 0.238 4.706 4.470 -0.003 0.000 0.215 85 S C 0.433 175.087 174.600 0.090 0.000 0.976 85 S CA 0.280 58.545 58.200 0.108 0.000 0.908 85 S CB -0.774 62.412 63.200 -0.024 0.000 0.781 85 S HN 0.235 nan 8.310 nan 0.000 0.519 86 V N -1.725 118.232 119.914 0.072 0.000 3.046 86 V HA 0.547 4.666 4.120 -0.003 0.000 0.316 86 V C 1.163 177.299 176.094 0.071 0.000 1.104 86 V CA -0.874 61.465 62.300 0.066 0.000 1.006 86 V CB 1.491 33.344 31.823 0.049 0.000 1.058 86 V HN 0.198 nan 8.190 nan 0.000 0.440 87 E N 0.220 120.457 120.200 0.063 0.000 2.160 87 E HA -0.176 4.173 4.350 -0.003 0.000 0.195 87 E C 0.328 176.961 176.600 0.055 0.000 0.991 87 E CA 1.572 58.007 56.400 0.058 0.000 0.810 87 E CB 0.344 30.076 29.700 0.053 0.000 0.742 87 E HN 0.801 nan 8.360 nan 0.000 0.466 88 E N 0.114 120.345 120.200 0.051 0.000 2.218 88 E HA 0.157 4.506 4.350 -0.003 0.000 0.263 88 E C -1.240 175.386 176.600 0.043 0.000 0.879 88 E CA -0.693 55.734 56.400 0.045 0.000 0.762 88 E CB 1.007 30.730 29.700 0.038 0.000 1.166 88 E HN -0.052 nan 8.360 nan 0.000 0.415 89 R N 3.914 124.443 120.500 0.047 0.000 2.526 89 R HA -0.100 4.239 4.340 -0.003 0.000 0.319 89 R C -0.472 175.842 176.300 0.023 0.000 0.888 89 R CA 0.647 56.772 56.100 0.043 0.000 1.127 89 R CB 0.155 30.483 30.300 0.047 0.000 0.888 89 R HN 0.486 nan 8.270 nan 0.000 0.410 90 K N 4.755 125.159 120.400 0.007 0.000 2.201 90 K HA 0.088 4.406 4.320 -0.003 0.000 0.278 90 K C -0.042 176.551 176.600 -0.011 0.000 1.027 90 K CA -0.506 55.781 56.287 -0.001 0.000 0.909 90 K CB 0.755 33.250 32.500 -0.007 0.000 1.062 90 K HN 0.481 nan 8.250 nan 0.000 0.465 91 R N 4.732 125.231 120.500 -0.001 0.000 2.522 91 R HA 0.078 4.416 4.340 -0.003 0.000 0.284 91 R C -2.092 174.201 176.300 -0.012 0.000 1.032 91 R CA -1.055 55.043 56.100 -0.003 0.000 1.049 91 R CB 0.300 30.603 30.300 0.004 0.000 0.956 91 R HN 0.423 nan 8.270 nan 0.000 0.422 92 P HA 0.193 nan 4.420 nan 0.000 0.269 92 P C -0.605 176.688 177.300 -0.012 0.000 1.215 92 P CA 0.179 63.261 63.100 -0.029 0.000 0.780 92 P CB 0.889 32.571 31.700 -0.031 0.000 0.898 93 G N 1.093 109.887 108.800 -0.010 0.000 2.587 93 G HA2 0.006 3.964 3.960 -0.003 0.000 0.686 93 G HA3 0.006 3.964 3.960 -0.003 0.000 0.686 93 G C -2.968 171.947 174.900 0.024 0.000 1.236 93 G CA -1.115 43.989 45.100 0.007 0.000 0.820 93 G HN 0.431 nan 8.290 nan 0.000 0.645 94 P HA 0.412 nan 4.420 nan 0.000 0.273 94 P C -0.081 177.247 177.300 0.047 0.000 1.248 94 P CA 0.921 64.054 63.100 0.054 0.000 0.817 94 P CB 0.360 32.093 31.700 0.054 0.000 0.995 95 D N -2.769 117.663 120.400 0.052 0.000 2.712 95 D HA 0.053 4.691 4.640 -0.003 0.000 0.231 95 D C 0.456 176.784 176.300 0.047 0.000 1.105 95 D CA -0.588 53.441 54.000 0.049 0.000 0.762 95 D CB 0.506 41.344 40.800 0.063 0.000 2.410 95 D HN 0.087 nan 8.370 nan 0.000 0.467 96 R N 1.489 122.007 120.500 0.031 0.000 2.073 96 R HA -0.061 4.277 4.340 -0.003 0.000 0.234 96 R C 2.111 178.418 176.300 0.012 0.000 1.134 96 R CA 1.219 57.330 56.100 0.019 0.000 0.952 96 R CB -0.126 30.179 30.300 0.009 0.000 0.850 96 R HN 0.419 nan 8.270 nan 0.000 0.433 97 R N 0.537 121.045 120.500 0.012 0.000 2.073 97 R HA -0.111 4.228 4.340 -0.003 0.000 0.234 97 R C 2.247 178.538 176.300 -0.015 0.000 1.134 97 R CA 1.933 58.026 56.100 -0.011 0.000 0.952 97 R CB -0.120 30.179 30.300 -0.002 0.000 0.850 97 R HN 0.109 nan 8.270 nan 0.000 0.433 98 S N 0.758 116.496 115.700 0.064 0.000 2.359 98 S HA -0.137 4.332 4.470 -0.003 0.000 0.224 98 S C 1.891 176.558 174.600 0.111 0.000 1.035 98 S CA 1.256 59.552 58.200 0.159 0.000 1.018 98 S CB -0.184 63.157 63.200 0.234 0.000 0.876 98 S HN 0.268 nan 8.310 nan 0.000 0.448 99 I N 1.648 122.263 120.570 0.074 0.000 2.226 99 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 99 I C 2.645 178.776 176.117 0.023 0.000 1.100 99 I CA 1.496 62.832 61.300 0.060 0.000 1.374 99 I CB -1.490 36.536 38.000 0.043 0.000 1.057 99 I HN 0.362 nan 8.210 nan 0.000 0.413 100 E N 1.967 122.161 120.200 -0.010 0.000 2.031 100 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 100 E C 2.182 178.733 176.600 -0.083 0.000 0.994 100 E CA 1.636 58.008 56.400 -0.047 0.000 0.800 100 E CB -0.614 29.051 29.700 -0.058 0.000 0.752 100 E HN 0.470 nan 8.360 nan 0.000 0.447 101 I N 0.709 121.204 120.570 -0.127 0.000 2.194 101 I HA -0.309 3.859 4.170 -0.003 0.000 0.246 101 I C 2.383 178.427 176.117 -0.122 0.000 1.093 101 I CA 1.529 62.702 61.300 -0.212 0.000 1.355 101 I CB -0.354 37.351 38.000 -0.491 0.000 1.046 101 I HN 0.120 nan 8.210 nan 0.000 0.413 102 S N 0.255 115.972 115.700 0.029 0.000 2.382 102 S HA -0.237 4.231 4.470 -0.003 0.000 0.228 102 S C 1.968 176.569 174.600 0.001 0.000 1.027 102 S CA 1.418 59.708 58.200 0.149 0.000 0.991 102 S CB -0.255 63.092 63.200 0.245 0.000 0.823 102 S HN 0.398 nan 8.310 nan 0.000 0.469 103 K N 0.962 121.349 120.400 -0.022 0.000 2.001 103 K HA -0.027 4.291 4.320 -0.003 0.000 0.208 103 K C 2.118 178.659 176.600 -0.099 0.000 1.048 103 K CA 1.299 57.562 56.287 -0.040 0.000 0.932 103 K CB -0.443 32.039 32.500 -0.030 0.000 0.715 103 K HN 0.195 nan 8.250 nan 0.000 0.437 104 V N 0.728 120.560 119.914 -0.136 0.000 2.515 104 V HA -0.181 3.937 4.120 -0.003 0.000 0.250 104 V C 1.886 177.829 176.094 -0.251 0.000 1.058 104 V CA 2.049 64.246 62.300 -0.172 0.000 1.064 104 V CB -0.112 31.609 31.823 -0.170 0.000 0.675 104 V HN 0.390 nan 8.190 nan 0.000 0.461 105 S N -0.059 115.426 115.700 -0.358 0.000 2.356 105 S HA -0.201 4.267 4.470 -0.003 0.000 0.223 105 S C 1.992 176.293 174.600 -0.499 0.000 1.032 105 S CA 1.841 59.666 58.200 -0.625 0.000 1.005 105 S CB -0.377 62.060 63.200 -1.272 0.000 0.867 105 S HN 0.684 nan 8.310 nan 0.000 0.449 106 K N 1.420 121.628 120.400 -0.320 0.000 2.097 106 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 106 K C 1.651 178.254 176.600 0.006 0.000 1.049 106 K CA 1.452 57.738 56.287 -0.001 0.000 0.933 106 K CB -0.197 32.347 32.500 0.074 0.000 0.717 106 K HN 0.367 nan 8.250 nan 0.000 0.442 107 E N 0.191 120.345 120.200 -0.076 0.000 2.110 107 E HA -0.152 4.197 4.350 -0.003 0.000 0.193 107 E C 1.925 178.462 176.600 -0.105 0.000 0.988 107 E CA 1.141 57.498 56.400 -0.071 0.000 0.804 107 E CB -0.103 29.544 29.700 -0.088 0.000 0.745 107 E HN 0.479 nan 8.360 nan 0.000 0.458 108 A N 0.165 122.863 122.820 -0.204 0.000 1.969 108 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 108 A C 1.738 179.114 177.584 -0.347 0.000 1.169 108 A CA 1.029 52.869 52.037 -0.329 0.000 0.635 108 A CB -0.515 18.181 19.000 -0.507 0.000 0.810 108 A HN 0.215 nan 8.150 nan 0.000 0.445 109 F N -0.418 119.507 119.950 -0.042 0.000 2.569 109 F HA 0.063 4.588 4.527 -0.003 0.000 0.295 109 F C 2.246 178.053 175.800 0.012 0.000 1.115 109 F CA 0.846 58.850 58.000 0.007 0.000 1.450 109 F CB -0.002 39.027 39.000 0.049 0.000 1.107 109 F HN 0.234 nan 8.300 nan 0.000 0.563 110 E N 0.447 120.730 120.200 0.138 0.000 2.153 110 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 110 E C 2.110 178.741 176.600 0.052 0.000 0.988 110 E CA 0.845 57.296 56.400 0.085 0.000 0.811 110 E CB -0.145 29.583 29.700 0.047 0.000 0.746 110 E HN 0.333 nan 8.360 nan 0.000 0.466 111 A N 0.086 122.917 122.820 0.019 0.000 2.235 111 A HA 0.072 4.391 4.320 -0.003 0.000 0.208 111 A C 1.621 179.215 177.584 0.018 0.000 1.172 111 A CA 0.496 52.533 52.037 -0.001 0.000 0.786 111 A CB 0.388 19.364 19.000 -0.040 0.000 0.804 111 A HN 0.126 nan 8.150 nan 0.000 0.479 112 V N -1.346 118.603 119.914 0.058 0.000 3.359 112 V HA 0.185 4.304 4.120 -0.003 0.000 0.204 112 V C 0.564 176.727 176.094 0.114 0.000 1.410 112 V CA -0.200 62.148 62.300 0.080 0.000 1.303 112 V CB -0.225 31.653 31.823 0.092 0.000 1.198 112 V HN 0.379 nan 8.190 nan 0.000 0.531 113 I N 2.382 123.047 120.570 0.158 0.000 2.826 113 I HA -0.061 4.107 4.170 -0.003 0.000 0.295 113 I C 0.510 176.695 176.117 0.114 0.000 1.213 113 I CA 0.891 62.279 61.300 0.146 0.000 1.436 113 I CB 0.471 38.562 38.000 0.153 0.000 1.348 113 I HN 0.311 nan 8.210 nan 0.000 0.570 114 M N 7.716 127.384 119.600 0.112 0.000 3.254 114 M HA 0.031 4.510 4.480 -0.003 0.000 0.257 114 M C 1.354 177.700 176.300 0.077 0.000 1.490 114 M CA 0.138 55.479 55.300 0.068 0.000 1.620 114 M CB -0.415 32.206 32.600 0.034 0.000 1.157 114 M HN 0.537 nan 8.290 nan 0.000 0.541 115 K N 0.868 121.318 120.400 0.084 0.000 2.365 115 K HA -0.114 4.205 4.320 -0.003 0.000 0.199 115 K C 1.330 177.960 176.600 0.050 0.000 1.045 115 K CA 0.886 57.238 56.287 0.109 0.000 0.962 115 K CB -0.068 32.487 32.500 0.093 0.000 0.759 115 K HN 0.511 nan 8.250 nan 0.000 0.469 116 E N 2.293 122.487 120.200 -0.010 0.000 2.409 116 E HA -0.146 4.202 4.350 -0.003 0.000 0.198 116 E C 1.690 178.204 176.600 -0.143 0.000 1.024 116 E CA 0.668 57.038 56.400 -0.050 0.000 0.861 116 E CB -0.373 29.300 29.700 -0.046 0.000 0.788 116 E HN 0.454 nan 8.360 nan 0.000 0.521 117 L N -0.556 120.500 121.223 -0.278 0.000 2.313 117 L HA 0.077 4.415 4.340 -0.003 0.000 0.214 117 L C 0.505 176.832 176.870 -0.905 0.000 1.119 117 L CA 0.615 55.042 54.840 -0.687 0.000 0.809 117 L CB -0.033 41.386 42.059 -1.068 0.000 0.933 117 L HN -0.017 nan 8.230 nan 0.000 0.449 118 F N -0.416 119.536 119.950 0.004 0.000 2.622 118 F HA 0.349 4.874 4.527 -0.002 0.000 0.338 118 F C -2.399 173.399 175.800 -0.003 0.000 1.334 118 F CA -2.193 55.808 58.000 0.001 0.000 1.179 118 F CB 0.464 39.465 39.000 0.001 0.000 1.471 118 F HN -0.229 nan 8.300 nan 0.000 0.576 119 P HA 0.221 nan 4.420 nan 0.000 0.271 119 P C 0.048 177.385 177.300 0.062 0.000 1.216 119 P CA 0.049 63.185 63.100 0.059 0.000 0.776 119 P CB 0.621 32.335 31.700 0.024 0.000 0.881 120 R N -1.277 119.246 120.500 0.039 0.000 3.954 120 R HA -0.109 4.230 4.340 -0.003 0.000 0.422 120 R C -0.027 176.277 176.300 0.007 0.000 1.091 120 R CA 0.636 56.746 56.100 0.017 0.000 1.168 120 R CB -2.511 27.797 30.300 0.014 0.000 1.752 120 R HN 0.459 nan 8.270 nan 0.000 0.547 121 S N -0.534 115.187 115.700 0.035 0.000 2.690 121 S HA 0.811 5.279 4.470 -0.003 0.000 0.291 121 S C -0.037 174.559 174.600 -0.008 0.000 1.138 121 S CA -0.263 57.943 58.200 0.010 0.000 1.013 121 S CB 2.010 65.237 63.200 0.045 0.000 1.053 121 S HN 0.392 nan 8.310 nan 0.000 0.539 122 A N 1.201 123.997 122.820 -0.039 0.000 2.350 122 A HA 0.797 5.115 4.320 -0.003 0.000 0.324 122 A C -0.934 176.623 177.584 -0.044 0.000 1.118 122 A CA -0.632 51.383 52.037 -0.036 0.000 0.783 122 A CB 0.367 19.339 19.000 -0.047 0.000 1.236 122 A HN 0.735 nan 8.150 nan 0.000 0.457 123 I N 2.499 123.046 120.570 -0.039 0.000 2.382 123 I HA 0.256 4.424 4.170 -0.003 0.000 0.285 123 I C -1.000 175.072 176.117 -0.076 0.000 1.007 123 I CA -0.383 60.882 61.300 -0.059 0.000 1.142 123 I CB 1.589 39.552 38.000 -0.061 0.000 1.289 123 I HN 0.529 nan 8.210 nan 0.000 0.453 124 D N 8.118 128.475 120.400 -0.072 0.000 2.193 124 D HA 0.540 5.178 4.640 -0.003 0.000 0.244 124 D C -0.317 175.800 176.300 -0.304 0.000 1.064 124 D CA -0.128 53.747 54.000 -0.208 0.000 0.845 124 D CB 2.673 43.392 40.800 -0.134 0.000 1.148 124 D HN 0.279 nan 8.370 nan 0.000 0.464 125 I N 2.042 122.282 120.570 -0.550 0.000 2.410 125 I HA 0.315 4.483 4.170 -0.003 0.000 0.286 125 I C -0.781 174.865 176.117 -0.784 0.000 1.009 125 I CA -0.727 60.260 61.300 -0.522 0.000 1.111 125 I CB 1.006 38.741 38.000 -0.442 0.000 1.262 125 I HN 0.086 nan 8.210 nan 0.000 0.443 126 F N 5.584 125.431 119.950 -0.171 0.000 2.458 126 F HA 0.643 5.169 4.527 -0.002 0.000 0.336 126 F C -0.128 175.546 175.800 -0.210 0.000 1.114 126 F CA -0.970 56.931 58.000 -0.166 0.000 0.987 126 F CB 1.943 40.938 39.000 -0.008 0.000 1.130 126 F HN 0.004 nan 8.300 nan 0.000 0.458 127 V N 3.052 122.910 119.914 -0.094 0.000 2.588 127 V HA 0.425 4.544 4.120 -0.003 0.000 0.304 127 V C -0.713 175.341 176.094 -0.066 0.000 1.042 127 V CA -0.827 61.431 62.300 -0.070 0.000 0.877 127 V CB 1.915 33.688 31.823 -0.082 0.000 0.996 127 V HN 0.589 nan 8.190 nan 0.000 0.425 128 E N 2.784 122.955 120.200 -0.049 0.000 2.176 128 E HA 0.351 4.700 4.350 -0.003 0.000 0.267 128 E C -0.727 175.817 176.600 -0.094 0.000 0.893 128 E CA -0.568 55.772 56.400 -0.100 0.000 0.761 128 E CB 2.698 32.373 29.700 -0.042 0.000 1.133 128 E HN 0.536 nan 8.360 nan 0.000 0.409 129 V N 4.766 124.565 119.914 -0.192 0.000 2.389 129 V HA 0.039 4.157 4.120 -0.003 0.000 0.264 129 V C 0.422 176.489 176.094 -0.046 0.000 1.049 129 V CA -0.173 62.068 62.300 -0.098 0.000 0.932 129 V CB 0.231 31.986 31.823 -0.113 0.000 1.011 129 V HN 0.562 nan 8.190 nan 0.000 0.475 130 L N 4.653 125.919 121.223 0.071 0.000 2.209 130 L HA 0.341 4.679 4.340 -0.003 0.000 0.207 130 L C 1.217 178.234 176.870 0.244 0.000 1.094 130 L CA 1.206 56.165 54.840 0.200 0.000 0.790 130 L CB -0.824 41.396 42.059 0.268 0.000 0.932 130 L HN 0.876 nan 8.230 nan 0.000 0.447 131 Q N -0.753 119.142 119.800 0.158 0.000 2.271 131 Q HA 0.637 4.975 4.340 -0.003 0.000 0.268 131 Q C -1.335 174.722 176.000 0.095 0.000 1.021 131 Q CA -0.405 55.482 55.803 0.141 0.000 0.802 131 Q CB 2.226 31.047 28.738 0.139 0.000 1.282 131 Q HN 0.162 nan 8.270 nan 0.000 0.431 132 A N 3.425 126.297 122.820 0.086 0.000 2.305 132 A HA 0.610 4.929 4.320 -0.003 0.000 0.322 132 A C -0.915 176.718 177.584 0.081 0.000 1.187 132 A CA -0.268 51.819 52.037 0.085 0.000 0.825 132 A CB 1.100 20.152 19.000 0.086 0.000 1.164 132 A HN 0.867 nan 8.150 nan 0.000 0.498 133 D N 0.405 120.854 120.400 0.081 0.000 2.781 133 D HA 0.608 5.246 4.640 -0.003 0.000 0.295 133 D C 0.010 176.356 176.300 0.076 0.000 1.143 133 D CA -0.140 53.903 54.000 0.072 0.000 1.076 133 D CB 2.081 42.917 40.800 0.061 0.000 1.444 133 D HN 0.722 nan 8.370 nan 0.000 0.567 134 A N -1.107 121.753 122.820 0.068 0.000 2.520 134 A HA 0.424 4.743 4.320 -0.003 0.000 0.235 134 A C 1.097 178.722 177.584 0.068 0.000 1.065 134 A CA 1.153 53.230 52.037 0.066 0.000 0.764 134 A CB -0.370 18.667 19.000 0.062 0.000 1.002 134 A HN 0.994 nan 8.150 nan 0.000 0.502 135 G N 0.995 109.834 108.800 0.064 0.000 2.153 135 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.252 135 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.252 135 G C 1.191 176.144 174.900 0.089 0.000 0.994 135 G CA 1.287 46.426 45.100 0.065 0.000 0.698 135 G HN 2.128 nan 8.290 nan 0.000 0.521 136 S N 0.682 116.454 115.700 0.120 0.000 2.374 136 S HA -0.271 4.197 4.470 -0.003 0.000 0.227 136 S C 2.303 177.054 174.600 0.252 0.000 1.037 136 S CA 1.830 60.145 58.200 0.191 0.000 1.024 136 S CB -0.443 62.913 63.200 0.260 0.000 0.861 136 S HN 1.144 nan 8.310 nan 0.000 0.456 137 R N 0.595 121.194 120.500 0.165 0.000 2.152 137 R HA -0.041 4.297 4.340 -0.003 0.000 0.232 137 R C 2.124 178.492 176.300 0.114 0.000 1.117 137 R CA 1.719 57.874 56.100 0.092 0.000 0.981 137 R CB -1.209 28.995 30.300 -0.160 0.000 0.870 137 R HN 0.392 nan 8.270 nan 0.000 0.451 138 T N 0.621 115.229 114.554 0.089 0.000 2.809 138 T HA 0.084 4.432 4.350 -0.003 0.000 0.260 138 T C 1.957 176.723 174.700 0.110 0.000 1.039 138 T CA 1.228 63.377 62.100 0.081 0.000 1.141 138 T CB -0.203 68.706 68.868 0.069 0.000 0.869 138 T HN 0.489 nan 8.240 nan 0.000 0.437 139 A N 0.512 123.399 122.820 0.111 0.000 1.903 139 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 139 A C 2.705 180.368 177.584 0.131 0.000 1.191 139 A CA 2.064 54.160 52.037 0.098 0.000 0.638 139 A CB -1.397 17.650 19.000 0.079 0.000 0.823 139 A HN 0.675 nan 8.150 nan 0.000 0.451 140 C N -1.048 118.371 119.300 0.198 0.000 2.429 140 C HA -0.036 4.422 4.460 -0.003 0.000 0.277 140 C C 2.646 177.827 174.990 0.319 0.000 1.262 140 C CA 0.978 60.153 59.018 0.261 0.000 1.733 140 C CB -1.529 26.456 27.740 0.409 0.000 2.010 140 C HN 0.637 nan 8.230 nan 0.000 0.483 141 L N 1.107 122.516 121.223 0.310 0.000 2.083 141 L HA -0.166 4.173 4.340 -0.003 0.000 0.209 141 L C 2.406 179.466 176.870 0.317 0.000 1.083 141 L CA 1.321 56.366 54.840 0.342 0.000 0.752 141 L CB -0.700 41.441 42.059 0.137 0.000 0.899 141 L HN 0.463 nan 8.230 nan 0.000 0.433 142 N N 0.229 119.053 118.700 0.207 0.000 2.084 142 N HA -0.157 4.582 4.740 -0.003 0.000 0.190 142 N C 1.894 177.500 175.510 0.160 0.000 1.030 142 N CA 1.620 54.773 53.050 0.171 0.000 0.849 142 N CB -0.291 38.266 38.487 0.117 0.000 1.012 142 N HN 0.313 nan 8.380 nan 0.000 0.423 143 A N 1.233 124.132 122.820 0.131 0.000 1.877 143 A HA -0.012 4.306 4.320 -0.003 0.000 0.216 143 A C 2.414 180.055 177.584 0.095 0.000 1.186 143 A CA 2.084 54.173 52.037 0.088 0.000 0.620 143 A CB -0.947 18.089 19.000 0.059 0.000 0.822 143 A HN 0.327 nan 8.150 nan 0.000 0.443 144 A N -0.849 122.059 122.820 0.146 0.000 1.892 144 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 144 A C 2.496 180.087 177.584 0.013 0.000 1.188 144 A CA 2.370 54.439 52.037 0.053 0.000 0.631 144 A CB -1.123 17.985 19.000 0.179 0.000 0.822 144 A HN 0.536 nan 8.150 nan 0.000 0.447 145 S N -0.933 114.916 115.700 0.249 0.000 2.383 145 S HA -0.129 4.340 4.470 -0.003 0.000 0.229 145 S C 1.884 176.562 174.600 0.130 0.000 1.030 145 S CA 1.587 59.953 58.200 0.276 0.000 1.002 145 S CB -0.448 62.980 63.200 0.380 0.000 0.829 145 S HN 0.322 nan 8.310 nan 0.000 0.467 146 V N 1.768 121.744 119.914 0.102 0.000 2.358 146 V HA -0.087 4.031 4.120 -0.003 0.000 0.246 146 V C 2.733 178.841 176.094 0.022 0.000 1.047 146 V CA 1.608 63.946 62.300 0.063 0.000 1.035 146 V CB -1.234 30.621 31.823 0.053 0.000 0.658 146 V HN 0.573 nan 8.190 nan 0.000 0.452 147 A N -0.121 122.696 122.820 -0.005 0.000 1.902 147 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 147 A C 2.222 179.764 177.584 -0.071 0.000 1.181 147 A CA 1.764 53.772 52.037 -0.048 0.000 0.623 147 A CB -0.542 18.413 19.000 -0.076 0.000 0.818 147 A HN 0.492 nan 8.150 nan 0.000 0.443 148 L N -0.609 120.563 121.223 -0.085 0.000 2.012 148 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 148 L C 2.556 179.413 176.870 -0.022 0.000 1.073 148 L CA 1.251 56.041 54.840 -0.083 0.000 0.748 148 L CB -0.571 41.421 42.059 -0.112 0.000 0.891 148 L HN 0.255 nan 8.230 nan 0.000 0.431 149 V N -0.233 119.690 119.914 0.016 0.000 2.295 149 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 149 V C 2.238 178.343 176.094 0.018 0.000 1.049 149 V CA 2.071 64.391 62.300 0.034 0.000 1.024 149 V CB -0.529 31.329 31.823 0.057 0.000 0.648 149 V HN 0.485 nan 8.190 nan 0.000 0.447 150 D N 0.663 121.066 120.400 0.005 0.000 2.133 150 D HA -0.179 4.459 4.640 -0.003 0.000 0.195 150 D C 1.892 178.180 176.300 -0.021 0.000 0.997 150 D CA 1.664 55.662 54.000 -0.003 0.000 0.840 150 D CB -0.134 40.657 40.800 -0.016 0.000 0.947 150 D HN 0.424 nan 8.370 nan 0.000 0.452 151 A N -1.039 121.754 122.820 -0.045 0.000 2.238 151 A HA 0.421 4.740 4.320 -0.003 0.000 0.208 151 A C 1.746 179.306 177.584 -0.040 0.000 1.177 151 A CA 0.989 52.987 52.037 -0.064 0.000 0.804 151 A CB -0.604 18.332 19.000 -0.106 0.000 0.823 151 A HN 0.444 nan 8.150 nan 0.000 0.482 152 G N -0.519 108.276 108.800 -0.008 0.000 2.198 152 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.260 152 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.260 152 G C 0.436 175.353 174.900 0.028 0.000 1.025 152 G CA 0.612 45.723 45.100 0.018 0.000 0.769 152 G HN 1.841 nan 8.290 nan 0.000 0.507 153 V N -0.907 119.014 119.914 0.011 0.000 2.427 153 V HA 0.654 4.772 4.120 -0.003 0.000 0.268 153 V C -1.350 174.808 176.094 0.106 0.000 1.046 153 V CA -2.255 60.072 62.300 0.045 0.000 0.970 153 V CB 0.877 32.692 31.823 -0.013 0.000 1.001 153 V HN 0.081 nan 8.190 nan 0.000 0.476 154 P HA 0.172 nan 4.420 nan 0.000 0.261 154 P C -0.390 176.984 177.300 0.124 0.000 1.173 154 P CA 0.816 64.000 63.100 0.140 0.000 0.760 154 P CB 0.204 31.998 31.700 0.157 0.000 0.783 155 M N 1.863 121.522 119.600 0.098 0.000 2.569 155 M HA 0.252 4.730 4.480 -0.003 0.000 0.279 155 M C 1.027 177.371 176.300 0.074 0.000 1.253 155 M CA -0.788 54.571 55.300 0.099 0.000 0.867 155 M CB 2.568 35.242 32.600 0.123 0.000 1.727 155 M HN 0.116 nan 8.290 nan 0.000 0.467 156 K N 0.440 120.879 120.400 0.065 0.000 2.209 156 K HA 0.121 4.439 4.320 -0.003 0.000 0.204 156 K C 0.730 177.352 176.600 0.036 0.000 1.048 156 K CA 1.053 57.365 56.287 0.042 0.000 0.940 156 K CB 0.178 32.697 32.500 0.031 0.000 0.729 156 K HN 0.838 nan 8.250 nan 0.000 0.451 157 G N -0.834 107.997 108.800 0.052 0.000 2.323 157 G HA2 0.159 4.117 3.960 -0.003 0.000 0.291 157 G HA3 0.159 4.117 3.960 -0.003 0.000 0.291 157 G C -1.512 173.432 174.900 0.073 0.000 1.278 157 G CA -0.937 44.188 45.100 0.041 0.000 0.860 157 G HN -0.221 nan 8.290 nan 0.000 0.504 158 M N 0.387 120.020 119.600 0.056 0.000 2.291 158 M HA 0.512 4.990 4.480 -0.003 0.000 0.324 158 M C -0.176 176.174 176.300 0.083 0.000 1.148 158 M CA -0.720 54.652 55.300 0.119 0.000 1.104 158 M CB 1.042 33.769 32.600 0.211 0.000 1.483 158 M HN 0.330 nan 8.290 nan 0.000 0.467 159 I N 1.890 122.541 120.570 0.135 0.000 2.354 159 I HA 0.365 4.533 4.170 -0.003 0.000 0.292 159 I C -0.115 176.075 176.117 0.122 0.000 0.989 159 I CA -0.167 61.166 61.300 0.054 0.000 1.188 159 I CB 1.228 39.175 38.000 -0.089 0.000 1.342 159 I HN 0.533 nan 8.210 nan 0.000 0.457 160 T N 4.236 118.864 114.554 0.122 0.000 2.886 160 T HA 0.483 4.832 4.350 -0.003 0.000 0.292 160 T C -0.405 174.394 174.700 0.164 0.000 1.012 160 T CA -0.662 61.543 62.100 0.175 0.000 0.982 160 T CB 2.164 71.165 68.868 0.222 0.000 1.018 160 T HN 0.578 nan 8.240 nan 0.000 0.451 161 S N 1.898 117.682 115.700 0.140 0.000 2.541 161 S HA 0.870 5.338 4.470 -0.003 0.000 0.280 161 S C -1.304 173.376 174.600 0.133 0.000 1.112 161 S CA -0.505 57.758 58.200 0.105 0.000 0.925 161 S CB 0.856 64.081 63.200 0.042 0.000 1.067 161 S HN 0.657 nan 8.310 nan 0.000 0.479 162 V N 1.343 121.354 119.914 0.162 0.000 3.120 162 V HA 0.923 5.041 4.120 -0.003 0.000 0.303 162 V C -0.185 176.039 176.094 0.217 0.000 1.238 162 V CA -0.914 61.480 62.300 0.157 0.000 1.008 162 V CB 1.250 33.158 31.823 0.143 0.000 1.064 162 V HN 1.184 nan 8.190 nan 0.000 0.434 163 A N 1.488 124.413 122.820 0.175 0.000 2.325 163 A HA 0.928 5.247 4.320 -0.003 0.000 0.333 163 A C -0.764 176.941 177.584 0.202 0.000 1.155 163 A CA -0.733 51.429 52.037 0.209 0.000 0.814 163 A CB 1.709 20.775 19.000 0.111 0.000 1.206 163 A HN 0.965 nan 8.150 nan 0.000 0.482 164 V N 1.453 121.524 119.914 0.263 0.000 2.483 164 V HA 0.673 4.791 4.120 -0.003 0.000 0.295 164 V C 0.916 177.102 176.094 0.154 0.000 1.035 164 V CA 0.197 62.616 62.300 0.198 0.000 0.896 164 V CB 1.646 33.606 31.823 0.228 0.000 0.986 164 V HN 1.199 nan 8.190 nan 0.000 0.447 165 G N 2.967 111.839 108.800 0.120 0.000 2.601 165 G HA2 0.675 4.633 3.960 -0.003 0.000 0.317 165 G HA3 0.675 4.633 3.960 -0.003 0.000 0.317 165 G C -1.050 173.906 174.900 0.092 0.000 1.246 165 G CA -0.649 44.509 45.100 0.096 0.000 1.012 165 G HN 0.632 nan 8.290 nan 0.000 0.494 166 K N -0.807 119.639 120.400 0.076 0.000 2.471 166 K HA 0.639 4.957 4.320 -0.003 0.000 0.252 166 K C -1.122 175.517 176.600 0.064 0.000 0.938 166 K CA -0.637 55.689 56.287 0.066 0.000 0.796 166 K CB 1.758 34.289 32.500 0.052 0.000 1.161 166 K HN 0.698 nan 8.250 nan 0.000 0.425 167 A N 3.472 126.329 122.820 0.062 0.000 2.393 167 A HA 0.429 4.747 4.320 -0.003 0.000 0.306 167 A C -0.884 176.729 177.584 0.049 0.000 1.050 167 A CA -0.563 51.512 52.037 0.063 0.000 0.724 167 A CB 0.851 19.893 19.000 0.070 0.000 1.248 167 A HN 0.923 nan 8.150 nan 0.000 0.424 168 D N 1.546 121.975 120.400 0.050 0.000 2.745 168 D HA -0.197 4.442 4.640 -0.003 0.000 0.225 168 D C 1.241 177.555 176.300 0.022 0.000 1.212 168 D CA 2.700 56.722 54.000 0.037 0.000 0.632 168 D CB -1.170 39.651 40.800 0.034 0.000 0.994 168 D HN 1.975 nan 8.370 nan 0.000 0.407 169 G N -0.356 108.457 108.800 0.021 0.000 2.162 169 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.260 169 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.260 169 G C 0.152 175.051 174.900 -0.001 0.000 0.976 169 G CA 0.678 45.784 45.100 0.009 0.000 0.655 169 G HN 0.659 nan 8.290 nan 0.000 0.533 170 Q N -0.297 119.508 119.800 0.008 0.000 2.356 170 Q HA 0.661 4.999 4.340 -0.003 0.000 0.270 170 Q C 0.393 176.412 176.000 0.030 0.000 1.058 170 Q CA -1.063 54.736 55.803 -0.008 0.000 0.802 170 Q CB 1.045 29.767 28.738 -0.028 0.000 1.303 170 Q HN 0.275 nan 8.270 nan 0.000 0.444 171 L N 3.774 125.013 121.223 0.028 0.000 2.499 171 L HA 0.208 4.546 4.340 -0.003 0.000 0.273 171 L C -0.266 176.705 176.870 0.168 0.000 1.195 171 L CA -0.205 54.688 54.840 0.089 0.000 0.882 171 L CB 0.212 42.324 42.059 0.087 0.000 1.133 171 L HN 0.477 nan 8.230 nan 0.000 0.483 172 V N 2.310 122.320 119.914 0.160 0.000 2.623 172 V HA 0.378 4.497 4.120 -0.003 0.000 0.304 172 V C -0.468 175.702 176.094 0.128 0.000 1.054 172 V CA -1.068 61.336 62.300 0.174 0.000 0.882 172 V CB 1.763 33.666 31.823 0.134 0.000 1.002 172 V HN 0.527 nan 8.190 nan 0.000 0.424 173 L N 4.102 125.384 121.223 0.099 0.000 2.455 173 L HA 0.496 4.835 4.340 -0.003 0.000 0.272 173 L C 0.656 177.557 176.870 0.053 0.000 1.174 173 L CA 1.392 56.267 54.840 0.058 0.000 0.869 173 L CB -0.146 41.911 42.059 -0.004 0.000 1.130 173 L HN 1.123 nan 8.230 nan 0.000 0.474 174 D N 2.906 123.346 120.400 0.068 0.000 2.828 174 D HA -0.137 4.501 4.640 -0.003 0.000 0.241 174 D C -2.332 174.003 176.300 0.058 0.000 1.142 174 D CA 0.073 54.110 54.000 0.062 0.000 0.755 174 D CB -0.434 40.392 40.800 0.042 0.000 1.014 174 D HN 0.333 nan 8.370 nan 0.000 0.420 175 P HA 0.091 nan 4.420 nan 0.000 0.268 175 P C 0.431 177.765 177.300 0.057 0.000 1.208 175 P CA 0.018 63.156 63.100 0.064 0.000 0.777 175 P CB 0.471 32.214 31.700 0.072 0.000 0.875 176 M N 1.329 120.959 119.600 0.051 0.000 2.513 176 M HA 0.375 4.854 4.480 -0.003 0.000 0.291 176 M C 1.427 177.759 176.300 0.053 0.000 1.190 176 M CA -0.624 54.704 55.300 0.046 0.000 0.960 176 M CB 1.101 33.721 32.600 0.034 0.000 1.517 176 M HN 0.138 nan 8.290 nan 0.000 0.499 177 K N 0.724 121.155 120.400 0.052 0.000 2.015 177 K HA -0.247 4.072 4.320 -0.003 0.000 0.220 177 K C 1.478 178.124 176.600 0.077 0.000 1.055 177 K CA 3.029 59.354 56.287 0.063 0.000 0.951 177 K CB -0.179 32.355 32.500 0.056 0.000 0.725 177 K HN 0.838 nan 8.250 nan 0.000 0.449 178 E N 0.619 120.846 120.200 0.044 0.000 2.130 178 E HA -0.197 4.151 4.350 -0.003 0.000 0.196 178 E C 1.914 178.564 176.600 0.085 0.000 0.998 178 E CA 1.787 58.198 56.400 0.017 0.000 0.806 178 E CB -0.050 29.594 29.700 -0.093 0.000 0.738 178 E HN 0.456 nan 8.360 nan 0.000 0.459 179 E N 0.069 120.313 120.200 0.074 0.000 2.072 179 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 179 E C 1.587 178.259 176.600 0.121 0.000 0.985 179 E CA 1.063 57.521 56.400 0.096 0.000 0.801 179 E CB -0.014 29.729 29.700 0.072 0.000 0.750 179 E HN 0.183 nan 8.360 nan 0.000 0.452 180 D N 0.341 120.806 120.400 0.107 0.000 2.092 180 D HA -0.140 4.499 4.640 -0.003 0.000 0.193 180 D C 1.674 178.045 176.300 0.118 0.000 0.994 180 D CA 0.968 55.025 54.000 0.095 0.000 0.828 180 D CB -0.171 40.676 40.800 0.079 0.000 0.963 180 D HN 0.031 nan 8.370 nan 0.000 0.450 181 N N -0.595 118.215 118.700 0.183 0.000 2.069 181 N HA -0.140 4.598 4.740 -0.003 0.000 0.191 181 N C 1.217 176.854 175.510 0.211 0.000 1.031 181 N CA 0.883 54.074 53.050 0.235 0.000 0.852 181 N CB -0.311 38.429 38.487 0.423 0.000 1.018 181 N HN 0.235 nan 8.380 nan 0.000 0.423 182 F N -0.159 119.802 119.950 0.018 0.000 2.682 182 F HA 0.411 4.936 4.527 -0.003 0.000 0.308 182 F C 1.677 177.487 175.800 0.017 0.000 1.093 182 F CA -0.675 57.335 58.000 0.017 0.000 1.244 182 F CB -0.326 38.684 39.000 0.017 0.000 1.052 182 F HN -0.144 nan 8.300 nan 0.000 0.573 183 G N 0.040 108.944 108.800 0.172 0.000 2.553 183 G HA2 0.218 4.176 3.960 -0.003 0.000 0.278 183 G HA3 0.218 4.176 3.960 -0.003 0.000 0.278 183 G C 0.479 175.415 174.900 0.061 0.000 1.349 183 G CA -0.134 45.030 45.100 0.107 0.000 1.037 183 G HN 0.233 nan 8.290 nan 0.000 0.508 184 E N -1.019 119.210 120.200 0.048 0.000 2.447 184 E HA 0.466 4.814 4.350 -0.003 0.000 0.204 184 E C 0.718 177.331 176.600 0.022 0.000 0.977 184 E CA 0.586 57.003 56.400 0.027 0.000 0.950 184 E CB 1.037 30.753 29.700 0.025 0.000 0.975 184 E HN 0.599 nan 8.360 nan 0.000 0.496 185 A N 0.468 123.308 122.820 0.032 0.000 2.610 185 A HA 0.637 4.956 4.320 -0.003 0.000 0.291 185 A C -1.871 175.735 177.584 0.036 0.000 1.086 185 A CA -0.701 51.351 52.037 0.026 0.000 0.677 185 A CB 1.705 20.723 19.000 0.028 0.000 1.278 185 A HN -0.041 nan 8.150 nan 0.000 0.414 186 D N 0.106 120.519 120.400 0.022 0.000 2.966 186 D HA 0.519 5.157 4.640 -0.003 0.000 0.222 186 D C -1.297 175.000 176.300 -0.005 0.000 1.292 186 D CA -0.003 54.012 54.000 0.026 0.000 0.907 186 D CB 1.324 42.136 40.800 0.020 0.000 1.621 186 D HN 0.588 nan 8.370 nan 0.000 0.557 187 M N 4.685 124.292 119.600 0.012 0.000 2.073 187 M HA 0.418 4.896 4.480 -0.003 0.000 0.261 187 M C -2.809 173.432 176.300 -0.098 0.000 0.928 187 M CA -1.649 53.602 55.300 -0.081 0.000 1.006 187 M CB 2.103 34.681 32.600 -0.036 0.000 1.893 187 M HN 0.013 nan 8.290 nan 0.000 0.440 188 P HA 0.267 nan 4.420 nan 0.000 0.271 188 P C -1.407 175.700 177.300 -0.322 0.000 1.216 188 P CA 0.372 63.398 63.100 -0.123 0.000 0.771 188 P CB 0.336 31.948 31.700 -0.146 0.000 0.864 189 F N 1.311 121.173 119.950 -0.146 0.000 2.593 189 F HA 0.757 5.282 4.527 -0.003 0.000 0.320 189 F C 0.145 175.715 175.800 -0.384 0.000 1.060 189 F CA -0.708 57.098 58.000 -0.323 0.000 0.940 189 F CB 1.806 40.567 39.000 -0.399 0.000 1.268 189 F HN 0.211 nan 8.300 nan 0.000 0.475 190 A N 1.541 124.132 122.820 -0.382 0.000 2.486 190 A HA 0.850 5.168 4.320 -0.003 0.000 0.300 190 A C -1.916 175.298 177.584 -0.617 0.000 1.048 190 A CA -0.515 51.298 52.037 -0.373 0.000 0.696 190 A CB 0.857 19.707 19.000 -0.250 0.000 1.278 190 A HN 0.537 nan 8.150 nan 0.000 0.405 191 F N 0.746 120.690 119.950 -0.011 0.000 2.561 191 F HA 0.613 5.138 4.527 -0.003 0.000 0.321 191 F C -0.003 175.755 175.800 -0.071 0.000 1.065 191 F CA -0.976 57.002 58.000 -0.036 0.000 0.934 191 F CB 1.834 40.807 39.000 -0.044 0.000 1.215 191 F HN 0.508 nan 8.300 nan 0.000 0.471 192 L N 4.131 125.418 121.223 0.107 0.000 2.367 192 L HA 0.411 4.749 4.340 -0.003 0.000 0.275 192 L C -0.755 176.112 176.870 -0.005 0.000 1.129 192 L CA 0.074 54.931 54.840 0.028 0.000 0.839 192 L CB 0.001 42.065 42.059 0.009 0.000 1.133 192 L HN 0.324 nan 8.230 nan 0.000 0.453 193 I N 6.217 126.730 120.570 -0.094 0.000 2.330 193 I HA 0.479 4.647 4.170 -0.003 0.000 0.289 193 I C -0.027 175.972 176.117 -0.196 0.000 1.001 193 I CA -0.331 60.818 61.300 -0.251 0.000 1.193 193 I CB 1.061 38.691 38.000 -0.616 0.000 1.345 193 I HN 0.762 nan 8.210 nan 0.000 0.461 194 R N 4.624 125.034 120.500 -0.150 0.000 2.771 194 R HA 0.309 4.648 4.340 -0.003 0.000 0.274 194 R C 0.318 176.569 176.300 -0.082 0.000 0.987 194 R CA -0.537 55.509 56.100 -0.090 0.000 0.908 194 R CB 1.119 31.391 30.300 -0.047 0.000 1.213 194 R HN 0.574 nan 8.270 nan 0.000 0.468 195 N N 1.460 120.132 118.700 -0.048 0.000 2.701 195 N HA -0.219 4.519 4.740 -0.003 0.000 0.250 195 N C 0.423 175.909 175.510 -0.041 0.000 1.046 195 N CA 2.025 55.056 53.050 -0.033 0.000 0.733 195 N CB -1.034 37.436 38.487 -0.029 0.000 0.973 195 N HN 1.012 nan 8.380 nan 0.000 0.541 196 G N -1.819 106.943 108.800 -0.063 0.000 2.168 196 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.263 196 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.263 196 G C 0.063 174.899 174.900 -0.107 0.000 0.977 196 G CA 1.055 46.127 45.100 -0.045 0.000 0.659 196 G HN 0.694 nan 8.290 nan 0.000 0.533 197 K N -0.449 119.865 120.400 -0.145 0.000 2.395 197 K HA 0.635 4.953 4.320 -0.003 0.000 0.247 197 K C 0.443 176.931 176.600 -0.187 0.000 0.973 197 K CA -1.317 54.883 56.287 -0.146 0.000 0.828 197 K CB 1.445 33.885 32.500 -0.099 0.000 1.272 197 K HN -0.024 nan 8.250 nan 0.000 0.439 198 I N 3.045 123.489 120.570 -0.209 0.000 2.671 198 I HA -0.087 4.081 4.170 -0.003 0.000 0.285 198 I C 1.238 177.276 176.117 -0.131 0.000 1.148 198 I CA 1.021 62.182 61.300 -0.231 0.000 1.386 198 I CB -0.041 37.705 38.000 -0.424 0.000 1.406 198 I HN 0.793 nan 8.210 nan 0.000 0.540 199 E N 4.082 124.245 120.200 -0.062 0.000 2.052 199 E HA 0.027 4.375 4.350 -0.003 0.000 0.192 199 E C 0.327 176.944 176.600 0.029 0.000 0.958 199 E CA 0.644 57.030 56.400 -0.023 0.000 0.835 199 E CB 0.609 30.296 29.700 -0.022 0.000 0.811 199 E HN 0.768 nan 8.360 nan 0.000 0.462 200 S N -0.581 115.167 115.700 0.080 0.000 2.697 200 S HA 0.528 4.997 4.470 -0.003 0.000 0.289 200 S C -0.377 174.337 174.600 0.189 0.000 1.149 200 S CA -0.866 57.401 58.200 0.110 0.000 0.850 200 S CB 1.225 64.453 63.200 0.047 0.000 1.151 200 S HN 0.115 nan 8.310 nan 0.000 0.491 201 I N 1.470 122.112 120.570 0.120 0.000 2.315 201 I HA 0.469 4.638 4.170 -0.003 0.000 0.291 201 I C 0.964 177.033 176.117 -0.080 0.000 1.006 201 I CA -0.612 60.697 61.300 0.014 0.000 1.265 201 I CB 1.458 39.474 38.000 0.026 0.000 1.387 201 I HN 0.934 nan 8.210 nan 0.000 0.475 202 A N 6.927 129.651 122.820 -0.161 0.000 2.115 202 A HA 0.366 4.685 4.320 -0.003 0.000 0.211 202 A C 0.404 177.854 177.584 -0.223 0.000 1.169 202 A CA 0.480 52.409 52.037 -0.180 0.000 0.787 202 A CB 0.385 19.259 19.000 -0.210 0.000 0.858 202 A HN 0.623 nan 8.150 nan 0.000 0.474 203 L N -0.752 120.312 121.223 -0.265 0.000 2.493 203 L HA 0.729 5.067 4.340 -0.003 0.000 0.265 203 L C -1.927 174.755 176.870 -0.313 0.000 0.954 203 L CA -0.678 54.001 54.840 -0.268 0.000 0.844 203 L CB 2.088 43.983 42.059 -0.274 0.000 1.302 203 L HN 0.196 nan 8.230 nan 0.000 0.405 204 L N 4.293 125.335 121.223 -0.303 0.000 2.516 204 L HA 0.573 4.911 4.340 -0.003 0.000 0.267 204 L C -1.643 175.029 176.870 -0.329 0.000 0.957 204 L CA 0.003 54.599 54.840 -0.406 0.000 0.860 204 L CB 1.907 43.774 42.059 -0.320 0.000 1.265 204 L HN 0.729 nan 8.230 nan 0.000 0.403 205 Q N 4.990 124.563 119.800 -0.379 0.000 2.379 205 Q HA 0.689 5.027 4.340 -0.003 0.000 0.278 205 Q C -1.415 174.429 176.000 -0.260 0.000 1.068 205 Q CA -0.850 54.797 55.803 -0.260 0.000 0.816 205 Q CB 3.254 31.867 28.738 -0.208 0.000 1.387 205 Q HN 0.639 nan 8.270 nan 0.000 0.413 206 M N 0.743 120.238 119.600 -0.175 0.000 2.421 206 M HA 0.523 5.001 4.480 -0.003 0.000 0.287 206 M C -2.260 173.990 176.300 -0.083 0.000 1.183 206 M CA -0.424 54.800 55.300 -0.128 0.000 0.916 206 M CB 2.364 34.895 32.600 -0.114 0.000 1.701 206 M HN 0.470 nan 8.290 nan 0.000 0.470 207 D N 1.622 121.986 120.400 -0.060 0.000 2.646 207 D HA 0.834 5.472 4.640 -0.003 0.000 0.245 207 D C -0.101 176.183 176.300 -0.026 0.000 1.099 207 D CA -0.054 53.920 54.000 -0.042 0.000 0.849 207 D CB 2.011 42.787 40.800 -0.041 0.000 1.448 207 D HN 1.171 nan 8.370 nan 0.000 0.489 208 G N 1.462 110.249 108.800 -0.021 0.000 2.286 208 G HA2 0.096 4.054 3.960 -0.003 0.000 0.118 208 G HA3 0.096 4.054 3.960 -0.003 0.000 0.118 208 G C -1.359 173.536 174.900 -0.010 0.000 1.267 208 G CA -0.809 44.284 45.100 -0.012 0.000 1.171 208 G HN 0.723 nan 8.290 nan 0.000 0.465 209 R N 0.120 120.619 120.500 -0.002 0.000 2.549 209 R HA 0.661 4.999 4.340 -0.003 0.000 0.291 209 R C -1.342 174.962 176.300 0.006 0.000 1.164 209 R CA -0.443 55.657 56.100 -0.001 0.000 0.973 209 R CB 0.751 31.050 30.300 -0.003 0.000 1.210 209 R HN 0.571 nan 8.270 nan 0.000 0.422 210 M N 2.603 122.207 119.600 0.007 0.000 2.386 210 M HA 0.248 4.726 4.480 -0.003 0.000 0.293 210 M C 0.141 176.448 176.300 0.011 0.000 1.120 210 M CA -0.886 54.422 55.300 0.014 0.000 0.909 210 M CB 2.572 35.185 32.600 0.023 0.000 1.661 210 M HN 0.680 nan 8.290 nan 0.000 0.452 211 T N -1.014 113.547 114.554 0.012 0.000 2.795 211 T HA 0.136 4.485 4.350 -0.003 0.000 0.314 211 T C 1.147 175.856 174.700 0.014 0.000 1.069 211 T CA -0.282 61.824 62.100 0.009 0.000 1.071 211 T CB 0.997 69.869 68.868 0.007 0.000 0.988 211 T HN 0.799 nan 8.240 nan 0.000 0.543 212 R N 0.738 121.245 120.500 0.012 0.000 2.120 212 R HA -0.121 4.218 4.340 -0.003 0.000 0.234 212 R C 1.267 177.579 176.300 0.021 0.000 1.123 212 R CA 1.856 57.965 56.100 0.015 0.000 0.975 212 R CB -0.887 29.419 30.300 0.010 0.000 0.866 212 R HN 0.766 nan 8.270 nan 0.000 0.446 213 D N 0.447 120.857 120.400 0.016 0.000 2.137 213 D HA -0.094 4.544 4.640 -0.003 0.000 0.202 213 D C 1.767 178.082 176.300 0.024 0.000 0.970 213 D CA 0.793 54.803 54.000 0.017 0.000 0.837 213 D CB -0.119 40.686 40.800 0.008 0.000 0.981 213 D HN 0.368 nan 8.370 nan 0.000 0.475 214 E N 0.430 120.644 120.200 0.023 0.000 2.114 214 E HA -0.163 4.186 4.350 -0.003 0.000 0.199 214 E C 2.235 178.869 176.600 0.056 0.000 1.008 214 E CA 0.900 57.319 56.400 0.032 0.000 0.810 214 E CB 0.093 29.810 29.700 0.028 0.000 0.739 214 E HN 0.078 nan 8.360 nan 0.000 0.456 215 V N 1.163 121.113 119.914 0.059 0.000 2.261 215 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 215 V C 2.127 178.287 176.094 0.110 0.000 1.047 215 V CA 1.997 64.350 62.300 0.089 0.000 1.015 215 V CB -0.410 31.453 31.823 0.066 0.000 0.642 215 V HN 0.190 nan 8.190 nan 0.000 0.446 216 K N -0.396 120.049 120.400 0.075 0.000 2.097 216 K HA -0.227 4.092 4.320 -0.003 0.000 0.206 216 K C 2.311 178.944 176.600 0.055 0.000 1.049 216 K CA 1.586 57.913 56.287 0.068 0.000 0.933 216 K CB -0.228 32.298 32.500 0.043 0.000 0.717 216 K HN 0.517 nan 8.250 nan 0.000 0.442 217 Q N -0.053 119.775 119.800 0.047 0.000 2.124 217 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 217 Q C 2.117 178.146 176.000 0.048 0.000 0.977 217 Q CA 1.487 57.312 55.803 0.037 0.000 0.850 217 Q CB -0.122 28.633 28.738 0.027 0.000 0.901 217 Q HN 0.363 nan 8.270 nan 0.000 0.429 218 A N 0.613 123.483 122.820 0.084 0.000 1.972 218 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 218 A C 1.965 179.556 177.584 0.012 0.000 1.169 218 A CA 1.034 53.138 52.037 0.113 0.000 0.635 218 A CB -0.557 18.569 19.000 0.210 0.000 0.810 218 A HN 0.327 nan 8.150 nan 0.000 0.446 219 I N -0.569 120.012 120.570 0.019 0.000 2.202 219 I HA -0.180 3.988 4.170 -0.003 0.000 0.242 219 I C 2.381 178.382 176.117 -0.193 0.000 1.091 219 I CA 1.082 62.288 61.300 -0.157 0.000 1.368 219 I CB -0.517 37.528 38.000 0.075 0.000 1.058 219 I HN 0.235 nan 8.210 nan 0.000 0.410 220 E N 1.112 121.258 120.200 -0.090 0.000 2.058 220 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 220 E C 2.298 178.837 176.600 -0.102 0.000 0.997 220 E CA 1.171 57.515 56.400 -0.092 0.000 0.801 220 E CB -0.524 29.154 29.700 -0.036 0.000 0.746 220 E HN 0.479 nan 8.360 nan 0.000 0.450 221 L N 0.299 121.489 121.223 -0.056 0.000 2.079 221 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 221 L C 2.259 179.072 176.870 -0.096 0.000 1.081 221 L CA 1.382 56.208 54.840 -0.024 0.000 0.752 221 L CB -0.297 41.798 42.059 0.060 0.000 0.896 221 L HN 0.075 nan 8.230 nan 0.000 0.433 222 A N -0.320 122.375 122.820 -0.207 0.000 1.898 222 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 222 A C 2.239 179.709 177.584 -0.191 0.000 1.181 222 A CA 1.457 53.350 52.037 -0.239 0.000 0.620 222 A CB -0.314 18.234 19.000 -0.752 0.000 0.819 222 A HN 0.349 nan 8.150 nan 0.000 0.442 223 K N -0.210 119.976 120.400 -0.357 0.000 2.147 223 K HA -0.173 4.145 4.320 -0.003 0.000 0.205 223 K C 2.186 178.606 176.600 -0.299 0.000 1.049 223 K CA 1.593 57.546 56.287 -0.556 0.000 0.936 223 K CB -0.126 32.021 32.500 -0.589 0.000 0.722 223 K HN 0.597 nan 8.250 nan 0.000 0.446 224 K N 0.652 120.940 120.400 -0.187 0.000 2.057 224 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 224 K C 2.142 178.691 176.600 -0.084 0.000 1.050 224 K CA 1.597 57.812 56.287 -0.119 0.000 0.935 224 K CB -0.287 32.158 32.500 -0.091 0.000 0.715 224 K HN 0.141 nan 8.250 nan 0.000 0.439 225 G N 0.649 109.408 108.800 -0.068 0.000 2.440 225 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.218 225 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.218 225 G C 1.630 176.534 174.900 0.006 0.000 1.154 225 G CA 1.005 46.089 45.100 -0.026 0.000 0.767 225 G HN 0.473 nan 8.290 nan 0.000 0.552 226 A N 0.729 123.553 122.820 0.006 0.000 1.865 226 A HA 0.010 4.329 4.320 -0.003 0.000 0.217 226 A C 2.463 180.085 177.584 0.062 0.000 1.191 226 A CA 1.552 53.629 52.037 0.067 0.000 0.623 226 A CB -0.568 18.479 19.000 0.078 0.000 0.826 226 A HN 0.349 nan 8.150 nan 0.000 0.444 227 L N -0.694 120.523 121.223 -0.010 0.000 2.043 227 L HA -0.314 4.024 4.340 -0.003 0.000 0.212 227 L C 2.931 179.855 176.870 0.091 0.000 1.075 227 L CA 1.978 56.845 54.840 0.046 0.000 0.752 227 L CB -0.629 41.416 42.059 -0.023 0.000 0.891 227 L HN 0.488 nan 8.230 nan 0.000 0.432 228 Q N -0.289 119.531 119.800 0.033 0.000 2.096 228 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 228 Q C 2.339 178.357 176.000 0.031 0.000 0.982 228 Q CA 1.638 57.453 55.803 0.019 0.000 0.850 228 Q CB -0.189 28.545 28.738 -0.007 0.000 0.901 228 Q HN 0.557 nan 8.270 nan 0.000 0.422 229 I N -0.434 120.171 120.570 0.059 0.000 2.252 229 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 229 I C 2.275 178.440 176.117 0.080 0.000 1.102 229 I CA 0.925 62.263 61.300 0.064 0.000 1.385 229 I CB -0.321 37.732 38.000 0.088 0.000 1.064 229 I HN 0.226 nan 8.210 nan 0.000 0.414 230 Y N 2.170 122.481 120.300 0.020 0.000 2.193 230 Y HA -0.321 4.228 4.550 -0.002 0.000 0.285 230 Y C 2.343 178.250 175.900 0.012 0.000 1.166 230 Y CA 1.930 60.043 58.100 0.023 0.000 1.181 230 Y CB -0.303 38.166 38.460 0.015 0.000 0.976 230 Y HN 0.113 nan 8.280 nan 0.000 0.520 231 E N 0.022 120.080 120.200 -0.236 0.000 2.072 231 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 231 E C 2.156 178.617 176.600 -0.232 0.000 0.985 231 E CA 2.019 58.236 56.400 -0.306 0.000 0.801 231 E CB -0.318 29.315 29.700 -0.111 0.000 0.750 231 E HN 0.642 nan 8.360 nan 0.000 0.452 232 M N -0.352 119.172 119.600 -0.128 0.000 2.159 232 M HA -0.196 4.282 4.480 -0.003 0.000 0.263 232 M C 2.244 178.487 176.300 -0.095 0.000 1.063 232 M CA 1.526 56.775 55.300 -0.085 0.000 1.110 232 M CB -0.477 32.100 32.600 -0.039 0.000 1.374 232 M HN 0.063 nan 8.290 nan 0.000 0.411 233 Q N 0.239 119.972 119.800 -0.112 0.000 2.084 233 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 233 Q C 2.259 178.178 176.000 -0.135 0.000 0.978 233 Q CA 1.451 57.208 55.803 -0.077 0.000 0.844 233 Q CB -0.242 28.494 28.738 -0.003 0.000 0.898 233 Q HN 0.476 nan 8.270 nan 0.000 0.426 234 R N 0.597 120.918 120.500 -0.299 0.000 2.073 234 R HA -0.156 4.182 4.340 -0.003 0.000 0.234 234 R C 2.030 178.245 176.300 -0.142 0.000 1.134 234 R CA 1.188 57.122 56.100 -0.275 0.000 0.952 234 R CB 0.094 30.121 30.300 -0.455 0.000 0.850 234 R HN 0.184 nan 8.270 nan 0.000 0.433 235 E N 0.264 120.389 120.200 -0.125 0.000 2.077 235 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 235 E C 1.855 178.436 176.600 -0.032 0.000 0.989 235 E CA 1.297 57.658 56.400 -0.065 0.000 0.800 235 E CB -0.214 29.454 29.700 -0.054 0.000 0.746 235 E HN 0.449 nan 8.360 nan 0.000 0.452 236 A N 1.371 124.172 122.820 -0.032 0.000 1.908 236 A HA -0.188 4.131 4.320 -0.003 0.000 0.218 236 A C 2.144 179.734 177.584 0.010 0.000 1.181 236 A CA 1.234 53.269 52.037 -0.004 0.000 0.627 236 A CB -0.427 18.572 19.000 -0.000 0.000 0.818 236 A HN 0.155 nan 8.150 nan 0.000 0.445 237 I N -0.380 120.189 120.570 -0.002 0.000 2.439 237 I HA -0.142 4.027 4.170 -0.003 0.000 0.251 237 I C 2.421 178.565 176.117 0.045 0.000 1.139 237 I CA 0.799 62.110 61.300 0.019 0.000 1.438 237 I CB -1.132 36.870 38.000 0.003 0.000 1.085 237 I HN 0.338 nan 8.210 nan 0.000 0.427 238 L N 0.394 121.629 121.223 0.019 0.000 2.046 238 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 238 L C 2.849 179.788 176.870 0.115 0.000 1.077 238 L CA 1.424 56.298 54.840 0.056 0.000 0.747 238 L CB -0.264 41.801 42.059 0.009 0.000 0.896 238 L HN 0.222 nan 8.230 nan 0.000 0.432 239 R N -0.630 119.909 120.500 0.065 0.000 2.083 239 R HA -0.245 4.093 4.340 -0.003 0.000 0.237 239 R C 2.310 178.650 176.300 0.067 0.000 1.137 239 R CA 1.636 57.771 56.100 0.057 0.000 0.951 239 R CB -0.445 29.875 30.300 0.034 0.000 0.851 239 R HN 0.199 nan 8.270 nan 0.000 0.434 240 R N 0.654 121.196 120.500 0.070 0.000 2.103 240 R HA -0.227 4.111 4.340 -0.003 0.000 0.242 240 R C 2.035 178.391 176.300 0.093 0.000 1.142 240 R CA 1.770 57.910 56.100 0.066 0.000 0.960 240 R CB -1.041 29.295 30.300 0.061 0.000 0.858 240 R HN 0.349 nan 8.270 nan 0.000 0.439 241 Y N 0.256 120.555 120.300 -0.001 0.000 2.181 241 Y HA -0.108 4.441 4.550 -0.002 0.000 0.288 241 Y C 1.850 177.750 175.900 -0.000 0.000 1.146 241 Y CA 1.970 60.070 58.100 0.000 0.000 1.164 241 Y CB -0.158 38.303 38.460 0.002 0.000 0.982 241 Y HN 0.093 nan 8.280 nan 0.000 0.515 242 I N 0.010 120.584 120.570 0.006 0.000 2.315 242 I HA -0.255 3.913 4.170 -0.003 0.000 0.248 242 I C 2.165 178.229 176.117 -0.089 0.000 1.117 242 I CA 1.634 62.886 61.300 -0.080 0.000 1.404 242 I CB -0.397 37.612 38.000 0.015 0.000 1.071 242 I HN 0.273 nan 8.210 nan 0.000 0.419 243 E N 0.411 120.587 120.200 -0.039 0.000 2.106 243 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 243 E C 2.278 178.846 176.600 -0.054 0.000 0.984 243 E CA 1.654 58.033 56.400 -0.035 0.000 0.806 243 E CB -0.001 29.693 29.700 -0.009 0.000 0.750 243 E HN 0.503 nan 8.360 nan 0.000 0.458 244 V N -1.952 117.919 119.914 -0.070 0.000 2.548 244 V HA 0.018 4.136 4.120 -0.003 0.000 0.249 244 V C 2.020 178.050 176.094 -0.106 0.000 1.055 244 V CA 1.784 64.040 62.300 -0.072 0.000 1.065 244 V CB -0.846 30.947 31.823 -0.050 0.000 0.681 244 V HN 0.220 nan 8.190 nan 0.000 0.462 245 G N -0.063 108.633 108.800 -0.174 0.000 2.394 245 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.214 245 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.214 245 G C 1.415 176.252 174.900 -0.105 0.000 1.176 245 G CA 0.828 45.825 45.100 -0.172 0.000 0.786 245 G HN 0.581 nan 8.290 nan 0.000 0.533 246 E N 0.381 120.527 120.200 -0.090 0.000 2.058 246 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 246 E C 2.326 178.899 176.600 -0.046 0.000 0.997 246 E CA 1.105 57.470 56.400 -0.057 0.000 0.801 246 E CB -0.137 29.536 29.700 -0.045 0.000 0.746 246 E HN 0.549 nan 8.360 nan 0.000 0.450 247 E N 0.353 120.525 120.200 -0.045 0.000 2.055 247 E HA -0.276 4.072 4.350 -0.003 0.000 0.209 247 E C 2.123 178.703 176.600 -0.033 0.000 1.036 247 E CA 1.936 58.315 56.400 -0.035 0.000 0.849 247 E CB -0.127 29.553 29.700 -0.034 0.000 0.767 247 E HN 0.238 nan 8.360 nan 0.000 0.461 248 M N 0.555 120.130 119.600 -0.040 0.000 2.073 248 M HA -0.207 4.271 4.480 -0.003 0.000 0.258 248 M C 1.813 178.095 176.300 -0.030 0.000 1.070 248 M CA 1.346 56.625 55.300 -0.034 0.000 1.103 248 M CB -0.275 32.300 32.600 -0.041 0.000 1.321 248 M HN -0.011 nan 8.290 nan 0.000 0.405 249 D N 0.659 121.038 120.400 -0.035 0.000 2.357 249 D HA -0.109 4.529 4.640 -0.003 0.000 0.216 249 D C 0.789 177.076 176.300 -0.022 0.000 0.973 249 D CA 0.864 54.847 54.000 -0.028 0.000 0.912 249 D CB -0.242 40.539 40.800 -0.032 0.000 0.900 249 D HN 0.396 nan 8.370 nan 0.000 0.501 250 E N 0.000 120.187 120.200 -0.022 0.000 2.725 250 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 250 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 250 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440